Entering Gaussian System, Link 0=g16 Initial command: /arc/software/Gaussian/g16.c01/l1.exe "/tmp/pbs.3532262.pbsha.ib.sockeye/Gau-11285.inp" -scrdir="/tmp/pbs.3532262.pbsha.ib.sockeye/" Entering Link 1 = /arc/software/Gaussian/g16.c01/l1.exe PID= 11286. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 23-Mar-2022 ****************************************** %nprocshared=32 Will use up to 32 processors via shared memory. %mem=8000MB %chk=4-thionium_3cf3_3_1_m062x.chk --------------------------------------------------- # opt m062x/def2tzvp freq=noraman geom=connectivity --------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=44,7=101,11=2,25=1,30=1,71=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=44,7=101,11=2,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- 4-methyl-thionium ----------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.3716 -0.8668 0.1794 C -0.1476 -0.5052 -1.0747 C -1.5219 -0.3146 -1.2668 C -2.3975 -0.492 -0.1897 C -1.9006 -0.8553 1.0605 C -0.5306 -1.0423 1.2464 C 1.8393 -1.0562 0.3026 S 2.7074 -1.1013 1.7289 C 3.8272 0.256 1.9993 H 0.5068 -0.3621 -1.9272 C -2.0385 0.0823 -2.6488 H -2.5844 -0.9961 1.8879 H -0.1938 -1.3345 2.2325 H 2.3688 -1.1444 -0.651 H 4.2262 0.2182 3.0143 H 4.6703 0.2113 1.3087 H 3.3241 1.2152 1.8719 H -3.465 -0.3524 -0.3146 F -1.4982 1.2493 -2.9956 F -1.6759 -0.8442 -3.5345 F -3.366 0.2017 -2.6745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4047 estimate D2E/DX2 ! ! R2 R(1,6) 1.4083 estimate D2E/DX2 ! ! R3 R(1,7) 1.485 estimate D2E/DX2 ! ! R4 R(2,3) 1.4007 estimate D2E/DX2 ! ! R5 R(2,10) 1.0842 estimate D2E/DX2 ! ! R6 R(3,4) 1.3994 estimate D2E/DX2 ! ! R7 R(3,11) 1.5279 estimate D2E/DX2 ! ! R8 R(4,5) 1.3935 estimate D2E/DX2 ! ! R9 R(4,18) 1.0838 estimate D2E/DX2 ! ! R10 R(5,6) 1.3951 estimate D2E/DX2 ! ! R11 R(5,12) 1.0826 estimate D2E/DX2 ! ! R12 R(6,13) 1.0822 estimate D2E/DX2 ! ! R13 R(7,8) 1.6703 estimate D2E/DX2 ! ! R14 R(7,14) 1.0943 estimate D2E/DX2 ! ! R15 R(8,9) 1.7803 estimate D2E/DX2 ! ! R16 R(9,15) 1.0913 estimate D2E/DX2 ! ! R17 R(9,16) 1.0908 estimate D2E/DX2 ! ! R18 R(9,17) 1.0906 estimate D2E/DX2 ! ! R19 R(11,19) 1.3319 estimate D2E/DX2 ! ! R20 R(11,20) 1.332 estimate D2E/DX2 ! ! R21 R(11,21) 1.3331 estimate D2E/DX2 ! ! A1 A(2,1,6) 118.1468 estimate D2E/DX2 ! ! A2 A(2,1,7) 118.1788 estimate D2E/DX2 ! ! A3 A(6,1,7) 123.6713 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.3414 estimate D2E/DX2 ! ! A5 A(1,2,10) 120.8568 estimate D2E/DX2 ! ! A6 A(3,2,10) 117.8017 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.413 estimate D2E/DX2 ! ! A8 A(2,3,11) 119.4166 estimate D2E/DX2 ! ! A9 A(4,3,11) 121.1704 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0311 estimate D2E/DX2 ! ! A11 A(3,4,18) 120.7475 estimate D2E/DX2 ! ! A12 A(5,4,18) 119.2212 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.3075 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.6272 estimate D2E/DX2 ! ! A15 A(6,5,12) 120.0648 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.7593 estimate D2E/DX2 ! ! A17 A(1,6,13) 121.6439 estimate D2E/DX2 ! ! A18 A(5,6,13) 117.5941 estimate D2E/DX2 ! ! A19 A(1,7,8) 126.0122 estimate D2E/DX2 ! ! A20 A(1,7,14) 114.5961 estimate D2E/DX2 ! ! A21 A(8,7,14) 119.3709 estimate D2E/DX2 ! ! A22 A(7,8,9) 115.8503 estimate D2E/DX2 ! ! A23 A(8,9,15) 110.1726 estimate D2E/DX2 ! ! A24 A(8,9,16) 111.0254 estimate D2E/DX2 ! ! A25 A(8,9,17) 111.263 estimate D2E/DX2 ! ! A26 A(15,9,16) 107.7496 estimate D2E/DX2 ! ! A27 A(15,9,17) 107.9259 estimate D2E/DX2 ! ! A28 A(16,9,17) 108.5813 estimate D2E/DX2 ! ! A29 A(3,11,19) 109.0239 estimate D2E/DX2 ! ! A30 A(3,11,20) 109.1908 estimate D2E/DX2 ! ! A31 A(3,11,21) 112.173 estimate D2E/DX2 ! ! A32 A(19,11,20) 109.0179 estimate D2E/DX2 ! ! A33 A(19,11,21) 108.69 estimate D2E/DX2 ! ! A34 A(20,11,21) 108.696 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.3653 estimate D2E/DX2 ! ! D2 D(6,1,2,10) -179.7828 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.749 estimate D2E/DX2 ! ! D4 D(7,1,2,10) -0.3991 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.2887 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.1046 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.6359 estimate D2E/DX2 ! ! D8 D(7,1,6,13) -0.2426 estimate D2E/DX2 ! ! D9 D(2,1,7,8) 163.5352 estimate D2E/DX2 ! ! D10 D(2,1,7,14) -14.7838 estimate D2E/DX2 ! ! D11 D(6,1,7,8) -17.1177 estimate D2E/DX2 ! ! D12 D(6,1,7,14) 164.5633 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -0.2198 estimate D2E/DX2 ! ! D14 D(1,2,3,11) 179.8243 estimate D2E/DX2 ! ! D15 D(10,2,3,4) 179.9239 estimate D2E/DX2 ! ! D16 D(10,2,3,11) -0.032 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -0.0101 estimate D2E/DX2 ! ! D18 D(2,3,4,18) -179.8579 estimate D2E/DX2 ! ! D19 D(11,3,4,5) 179.945 estimate D2E/DX2 ! ! D20 D(11,3,4,18) 0.0972 estimate D2E/DX2 ! ! D21 D(2,3,11,19) -60.6868 estimate D2E/DX2 ! ! D22 D(2,3,11,20) 58.3243 estimate D2E/DX2 ! ! D23 D(2,3,11,21) 178.879 estimate D2E/DX2 ! ! D24 D(4,3,11,19) 119.3581 estimate D2E/DX2 ! ! D25 D(4,3,11,20) -121.6308 estimate D2E/DX2 ! ! D26 D(4,3,11,21) -1.0761 estimate D2E/DX2 ! ! D27 D(3,4,5,6) 0.0841 estimate D2E/DX2 ! ! D28 D(3,4,5,12) -179.6656 estimate D2E/DX2 ! ! D29 D(18,4,5,6) 179.9342 estimate D2E/DX2 ! ! D30 D(18,4,5,12) 0.1846 estimate D2E/DX2 ! ! D31 D(4,5,6,1) 0.0691 estimate D2E/DX2 ! ! D32 D(4,5,6,13) -179.3482 estimate D2E/DX2 ! ! D33 D(12,5,6,1) 179.8176 estimate D2E/DX2 ! ! D34 D(12,5,6,13) 0.4004 estimate D2E/DX2 ! ! D35 D(1,7,8,9) -112.6798 estimate D2E/DX2 ! ! D36 D(14,7,8,9) 65.5664 estimate D2E/DX2 ! ! D37 D(7,8,9,15) 171.22 estimate D2E/DX2 ! ! D38 D(7,8,9,16) -69.4946 estimate D2E/DX2 ! ! D39 D(7,8,9,17) 51.5623 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 104 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371600 -0.866800 0.179400 2 6 0 -0.147600 -0.505200 -1.074700 3 6 0 -1.521900 -0.314600 -1.266800 4 6 0 -2.397500 -0.492000 -0.189700 5 6 0 -1.900600 -0.855300 1.060500 6 6 0 -0.530600 -1.042300 1.246400 7 6 0 1.839300 -1.056200 0.302600 8 16 0 2.707400 -1.101300 1.728900 9 6 0 3.827200 0.256000 1.999300 10 1 0 0.506800 -0.362100 -1.927200 11 6 0 -2.038500 0.082300 -2.648800 12 1 0 -2.584400 -0.996100 1.887900 13 1 0 -0.193800 -1.334500 2.232500 14 1 0 2.368800 -1.144400 -0.651000 15 1 0 4.226200 0.218200 3.014300 16 1 0 4.670300 0.211300 1.308700 17 1 0 3.324100 1.215200 1.871900 18 1 0 -3.465000 -0.352400 -0.314600 19 9 0 -1.498200 1.249300 -2.995600 20 9 0 -1.675900 -0.844200 -3.534500 21 9 0 -3.366000 0.201700 -2.674500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404667 0.000000 3 C 2.445764 1.400690 0.000000 4 C 2.818621 2.417736 1.399389 0.000000 5 C 2.437081 2.784719 2.419110 1.393519 0.000000 6 C 1.408281 2.413021 2.797927 2.418787 1.395144 7 C 1.484990 2.479582 3.782942 4.302459 3.821207 8 S 2.812810 4.045557 5.242146 5.487465 4.662718 9 C 4.063728 5.082119 6.293319 6.640641 5.909655 10 H 2.170430 1.084192 2.134012 3.386848 3.868484 11 C 3.835113 2.529516 1.527851 2.550662 3.828448 12 H 3.416669 3.867296 3.397864 2.146036 1.082588 13 H 2.180284 3.409904 3.879323 3.381295 2.125178 14 H 2.180696 2.630659 4.025584 4.832809 4.608751 15 H 4.906305 6.031033 7.186957 7.392118 6.519771 16 H 4.573449 5.422742 6.727043 7.259038 6.661529 17 H 3.989553 4.867744 5.972892 6.316758 5.678277 18 H 3.902325 3.406794 2.164198 1.083810 2.142698 19 F 4.249077 2.931254 2.331329 3.422564 4.587288 20 F 4.240969 2.915688 2.333807 3.439831 4.600504 21 F 4.822457 3.662945 2.376739 2.755620 4.149081 6 7 8 9 10 6 C 0.000000 7 C 2.550956 0.000000 8 S 3.274283 1.670318 0.000000 9 C 4.608998 2.924450 1.780262 0.000000 10 H 3.407434 2.688743 4.330834 5.179238 0.000000 11 C 4.325630 5.004426 6.564201 7.486083 2.682676 12 H 2.152150 4.699565 5.295233 6.533665 4.951006 13 H 1.082224 2.816995 2.953804 4.330417 4.328915 14 H 3.466565 1.094305 2.404253 3.333488 2.389084 15 H 5.228908 3.830758 2.387485 1.091263 6.212013 16 H 5.350211 3.260882 2.398429 1.090754 5.304203 17 H 4.510684 3.134739 2.401445 1.090598 4.985801 18 H 3.394611 5.386267 6.544866 7.674664 4.286697 19 F 4.917545 5.228036 6.747836 7.368552 2.785339 20 F 4.920159 5.208158 6.854400 7.881465 2.753182 21 F 4.996047 6.127037 7.614061 8.578431 3.984333 11 12 13 14 15 11 C 0.000000 12 H 4.694955 0.000000 13 H 5.407155 2.438900 0.000000 14 H 4.992023 5.567962 3.862335 0.000000 15 H 8.446043 7.009106 4.749578 4.329092 0.000000 16 H 7.790150 7.377260 5.186750 3.312891 1.762482 17 H 7.104764 6.308762 4.359659 3.584039 1.764333 18 H 2.769902 2.457806 4.260632 5.896919 8.400102 19 F 1.331947 5.483632 5.975827 5.116702 8.363661 20 F 1.332046 5.500079 5.974555 4.976373 8.879767 21 F 1.333107 4.781330 6.041640 6.228521 9.487055 16 17 18 19 20 16 H 0.000000 17 H 1.771232 0.000000 18 H 8.314804 7.302741 0.000000 19 F 7.593078 6.851883 3.690732 0.000000 20 F 8.052634 7.646587 3.716248 2.169040 0.000000 21 F 8.969286 8.151955 2.426099 2.165467 2.165628 21 21 F 0.000000 Stoichiometry C9H8F3S(1+) Framework group C1[X(C9H8F3S)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.906116 0.230891 -0.309846 2 6 0 0.324880 -0.443659 -0.257677 3 6 0 1.518762 0.238581 0.009016 4 6 0 1.487099 1.621053 0.223631 5 6 0 0.275480 2.307424 0.170992 6 6 0 -0.910802 1.622452 -0.093537 7 6 0 -2.127645 -0.560756 -0.603708 8 16 0 -3.702569 -0.070437 -0.340712 9 6 0 -4.592060 -0.959185 0.919552 10 1 0 0.379787 -1.514056 -0.421106 11 6 0 2.832603 -0.539626 0.059443 12 1 0 0.259258 3.377753 0.332645 13 1 0 -1.824838 2.200409 -0.134943 14 1 0 -1.936706 -1.561302 -1.003646 15 1 0 -5.545901 -0.469694 1.123121 16 1 0 -4.803754 -1.981087 0.602302 17 1 0 -4.027274 -0.994680 1.851840 18 1 0 2.398150 2.170860 0.429406 19 9 0 2.759129 -1.453456 1.025672 20 9 0 3.021992 -1.155097 -1.106608 21 9 0 3.877676 0.252524 0.299221 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5841749 0.3015308 0.2732192 Standard basis: def2TZVP (5D, 7F) There are 522 symmetry adapted cartesian basis functions of A symmetry. There are 457 symmetry adapted basis functions of A symmetry. 457 basis functions, 745 primitive gaussians, 522 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 864.8294530575 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14143 LenP2D= 32995. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 7.79D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 ExpMin= 9.52D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -1045.18319045 A.U. after 21 cycles NFock= 21 Conv=0.89D-08 -V/T= 2.0033 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -90.11554 -25.40267 -25.40027 -25.40019 -10.92778 Alpha occ. eigenvalues -- -10.83357 -10.76288 -10.74803 -10.74705 -10.73830 Alpha occ. eigenvalues -- -10.73797 -10.73630 -10.72014 -8.47472 -6.39422 Alpha occ. eigenvalues -- -6.39229 -6.38991 -1.59104 -1.49919 -1.49845 Alpha occ. eigenvalues -- -1.16403 -1.12010 -1.05568 -1.04090 -0.98339 Alpha occ. eigenvalues -- -0.94783 -0.89708 -0.87646 -0.84780 -0.81673 Alpha occ. eigenvalues -- -0.81399 -0.79284 -0.75284 -0.73514 -0.70828 Alpha occ. eigenvalues -- -0.69702 -0.69573 -0.68550 -0.67711 -0.66787 Alpha occ. eigenvalues -- -0.66433 -0.65997 -0.65007 -0.63587 -0.63290 Alpha occ. eigenvalues -- -0.63022 -0.59532 -0.58204 -0.57292 -0.51904 Alpha occ. eigenvalues -- -0.48973 -0.47789 Alpha virt. eigenvalues -- -0.30089 -0.16292 -0.14753 -0.07962 -0.07502 Alpha virt. eigenvalues -- -0.06888 -0.04489 -0.04200 -0.01949 -0.01269 Alpha virt. eigenvalues -- -0.00918 0.00397 0.00538 0.00925 0.01633 Alpha virt. eigenvalues -- 0.03872 0.04652 0.05969 0.06266 0.06962 Alpha virt. eigenvalues -- 0.07539 0.08361 0.09161 0.09807 0.10725 Alpha virt. eigenvalues -- 0.10881 0.11805 0.12480 0.12813 0.13499 Alpha virt. eigenvalues -- 0.13643 0.16007 0.16760 0.18011 0.18799 Alpha virt. eigenvalues -- 0.19253 0.19915 0.20415 0.20725 0.21210 Alpha virt. eigenvalues -- 0.21747 0.23038 0.24080 0.24561 0.25299 Alpha virt. eigenvalues -- 0.26486 0.26804 0.27603 0.28691 0.29504 Alpha virt. eigenvalues -- 0.30135 0.31296 0.31996 0.32375 0.33274 Alpha virt. eigenvalues -- 0.34378 0.35203 0.36265 0.36653 0.37355 Alpha virt. eigenvalues -- 0.38344 0.38991 0.40410 0.42731 0.43330 Alpha virt. eigenvalues -- 0.43796 0.44757 0.46141 0.47547 0.48891 Alpha virt. eigenvalues -- 0.49783 0.50932 0.52300 0.53526 0.53822 Alpha virt. eigenvalues -- 0.56086 0.57054 0.57847 0.58552 0.59047 Alpha virt. eigenvalues -- 0.60284 0.62130 0.63098 0.64815 0.65200 Alpha virt. eigenvalues -- 0.66666 0.68013 0.68375 0.68958 0.69389 Alpha virt. eigenvalues -- 0.70950 0.71224 0.71748 0.73598 0.74489 Alpha virt. eigenvalues -- 0.76336 0.77491 0.79611 0.79747 0.80708 Alpha virt. eigenvalues -- 0.83617 0.84100 0.85438 0.86011 0.86689 Alpha virt. eigenvalues -- 0.88510 0.89491 0.90224 0.91049 0.92227 Alpha virt. eigenvalues -- 0.93559 0.94917 0.95145 0.99484 1.01432 Alpha virt. eigenvalues -- 1.02191 1.05354 1.06781 1.08298 1.09748 Alpha virt. eigenvalues -- 1.12930 1.13984 1.15309 1.16486 1.17663 Alpha virt. eigenvalues -- 1.18523 1.20216 1.20506 1.23914 1.26832 Alpha virt. eigenvalues -- 1.27992 1.30571 1.32534 1.33118 1.34752 Alpha virt. eigenvalues -- 1.35536 1.36338 1.37154 1.37668 1.38240 Alpha virt. eigenvalues -- 1.40720 1.41333 1.42334 1.43644 1.44927 Alpha virt. eigenvalues -- 1.45673 1.46122 1.46706 1.48572 1.50190 Alpha virt. eigenvalues -- 1.51480 1.52141 1.53006 1.53544 1.55347 Alpha virt. eigenvalues -- 1.56809 1.57860 1.58658 1.59601 1.60309 Alpha virt. eigenvalues -- 1.62347 1.64353 1.66597 1.67193 1.68750 Alpha virt. eigenvalues -- 1.70492 1.73447 1.77091 1.78317 1.78512 Alpha virt. eigenvalues -- 1.82095 1.82316 1.83229 1.83766 1.84987 Alpha virt. eigenvalues -- 1.86684 1.87572 1.88677 1.89919 1.91856 Alpha virt. eigenvalues -- 1.91999 1.94245 1.96282 1.97965 1.98990 Alpha virt. eigenvalues -- 2.00928 2.03952 2.04639 2.04982 2.06206 Alpha virt. eigenvalues -- 2.08446 2.11192 2.12280 2.13030 2.14396 Alpha virt. eigenvalues -- 2.15918 2.17989 2.19520 2.23812 2.24792 Alpha virt. eigenvalues -- 2.25292 2.26358 2.29238 2.30236 2.32375 Alpha virt. eigenvalues -- 2.33473 2.35058 2.37028 2.38618 2.39684 Alpha virt. eigenvalues -- 2.40717 2.41441 2.41606 2.45116 2.45793 Alpha virt. eigenvalues -- 2.46833 2.47613 2.49038 2.49350 2.50815 Alpha virt. eigenvalues -- 2.51793 2.52584 2.53723 2.54743 2.55480 Alpha virt. eigenvalues -- 2.57017 2.58440 2.59352 2.61332 2.63247 Alpha virt. eigenvalues -- 2.65815 2.66250 2.68427 2.69234 2.70581 Alpha virt. eigenvalues -- 2.71522 2.72435 2.74126 2.76651 2.79986 Alpha virt. eigenvalues -- 2.80464 2.81102 2.83072 2.84236 2.85508 Alpha virt. eigenvalues -- 2.86174 2.87124 2.88757 2.90045 2.91014 Alpha virt. eigenvalues -- 2.91655 2.93078 2.94727 2.97053 2.98315 Alpha virt. eigenvalues -- 3.00071 3.00877 3.01309 3.02222 3.03308 Alpha virt. eigenvalues -- 3.04400 3.04696 3.06385 3.07675 3.08200 Alpha virt. eigenvalues -- 3.10746 3.11543 3.13558 3.14205 3.14807 Alpha virt. eigenvalues -- 3.16473 3.17273 3.17837 3.18055 3.19812 Alpha virt. eigenvalues -- 3.20318 3.21539 3.22323 3.22811 3.23513 Alpha virt. eigenvalues -- 3.24935 3.25511 3.30126 3.31345 3.32335 Alpha virt. eigenvalues -- 3.33606 3.34946 3.35948 3.36988 3.38900 Alpha virt. eigenvalues -- 3.40005 3.41747 3.43461 3.45247 3.46628 Alpha virt. eigenvalues -- 3.48953 3.52032 3.53415 3.55734 3.58555 Alpha virt. eigenvalues -- 3.59641 3.60716 3.64728 3.65784 3.69698 Alpha virt. eigenvalues -- 3.70063 3.74114 3.75684 3.79264 3.81316 Alpha virt. eigenvalues -- 3.82245 3.84306 3.85386 3.86993 3.87724 Alpha virt. eigenvalues -- 3.90853 3.91738 3.92490 3.94896 3.99542 Alpha virt. eigenvalues -- 4.00920 4.02281 4.02655 4.02844 4.05524 Alpha virt. eigenvalues -- 4.06478 4.08569 4.09282 4.11770 4.13958 Alpha virt. eigenvalues -- 4.17922 4.20512 4.24139 4.27001 4.31341 Alpha virt. eigenvalues -- 4.38951 4.43971 4.45707 4.53974 4.56158 Alpha virt. eigenvalues -- 4.66234 4.69531 4.76600 4.83870 4.94139 Alpha virt. eigenvalues -- 5.00939 5.04456 5.15949 5.16850 5.19613 Alpha virt. eigenvalues -- 5.25301 5.35552 5.46698 6.70986 6.75778 Alpha virt. eigenvalues -- 6.75969 6.76364 6.77112 6.77260 6.77543 Alpha virt. eigenvalues -- 6.78056 6.79331 6.87323 6.89252 6.91459 Alpha virt. eigenvalues -- 6.94952 6.96566 7.03460 7.24041 7.27851 Alpha virt. eigenvalues -- 7.28743 7.43883 7.46443 7.49515 8.17610 Alpha virt. eigenvalues -- 8.19992 8.21142 8.33642 8.35916 8.43963 Alpha virt. eigenvalues -- 8.58905 8.66063 8.68097 8.76560 8.81718 Alpha virt. eigenvalues -- 8.82634 8.86059 8.87677 8.95484 8.99976 Alpha virt. eigenvalues -- 9.01984 9.38161 20.05314 21.90314 22.05982 Alpha virt. eigenvalues -- 22.24194 22.53759 22.61740 22.69932 22.84559 Alpha virt. eigenvalues -- 22.88232 23.14771 57.20789 57.28793 57.42476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.002580 0.396840 -0.029978 -0.051018 -0.042717 0.413477 2 C 0.396840 5.205354 0.411295 -0.069209 -0.035544 -0.066451 3 C -0.029978 0.411295 5.103489 0.384435 -0.017207 -0.056108 4 C -0.051018 -0.069209 0.384435 5.001995 0.431081 0.015436 5 C -0.042717 -0.035544 -0.017207 0.431081 4.912928 0.485867 6 C 0.413477 -0.066451 -0.056108 0.015436 0.485867 5.029902 7 C 0.369511 -0.049182 0.009437 -0.002474 0.006551 -0.080264 8 S -0.063113 0.007237 -0.001292 -0.000178 0.003337 0.003471 9 C -0.003216 -0.000448 0.000024 0.000028 -0.000056 0.000250 10 H -0.040465 0.371189 -0.000024 0.012807 -0.003088 0.008602 11 C 0.001599 -0.031312 0.455480 -0.050651 0.003637 0.000257 12 H 0.002868 0.001478 0.002776 -0.025136 0.407872 -0.024534 13 H -0.026718 0.006112 0.000591 0.000805 -0.007334 0.391394 14 H -0.061274 0.006096 0.002596 0.000176 -0.000317 0.011852 15 H 0.000200 0.000014 -0.000002 -0.000000 -0.000000 -0.000176 16 H 0.000437 0.000113 0.000003 0.000000 0.000001 0.000117 17 H -0.000053 -0.000371 0.000013 -0.000007 0.000004 0.000946 18 H 0.001262 0.006526 -0.012964 0.393855 -0.026582 0.001915 19 F 0.000344 -0.001487 -0.062563 0.005252 -0.000028 0.000073 20 F -0.001041 0.001986 -0.064883 0.005174 0.000171 -0.000167 21 F -0.000315 0.005229 -0.068919 0.015343 0.002592 -0.000176 7 8 9 10 11 12 1 C 0.369511 -0.063113 -0.003216 -0.040465 0.001599 0.002868 2 C -0.049182 0.007237 -0.000448 0.371189 -0.031312 0.001478 3 C 0.009437 -0.001292 0.000024 -0.000024 0.455480 0.002776 4 C -0.002474 -0.000178 0.000028 0.012807 -0.050651 -0.025136 5 C 0.006551 0.003337 -0.000056 -0.003088 0.003637 0.407872 6 C -0.080264 0.003471 0.000250 0.008602 0.000257 -0.024534 7 C 5.014117 0.410159 -0.017842 -0.003139 -0.000310 -0.000198 8 S 0.410159 15.375066 0.237954 0.000100 -0.000007 0.000067 9 C -0.017842 0.237954 4.999670 -0.000002 -0.000000 -0.000002 10 H -0.003139 0.000100 -0.000002 0.440739 0.001308 0.000021 11 C -0.000310 -0.000007 -0.000000 0.001308 4.111460 -0.000057 12 H -0.000198 0.000067 -0.000002 0.000021 -0.000057 0.443210 13 H -0.011593 0.006758 -0.000187 -0.000028 0.000063 -0.001415 14 H 0.399475 -0.047399 0.000701 0.003221 0.000080 0.000001 15 H 0.000565 -0.019729 0.394257 -0.000000 -0.000000 0.000000 16 H -0.000544 -0.039453 0.404687 0.000017 0.000000 0.000000 17 H -0.001602 -0.029163 0.392880 -0.000018 -0.000000 -0.000001 18 H 0.000078 -0.000001 0.000000 -0.000078 -0.010819 -0.001649 19 F -0.000055 -0.000000 -0.000000 0.003540 0.333423 0.000004 20 F 0.000080 0.000000 0.000000 0.004380 0.333736 0.000005 21 F 0.000008 -0.000000 0.000000 0.000324 0.330639 0.000006 13 14 15 16 17 18 1 C -0.026718 -0.061274 0.000200 0.000437 -0.000053 0.001262 2 C 0.006112 0.006096 0.000014 0.000113 -0.000371 0.006526 3 C 0.000591 0.002596 -0.000002 0.000003 0.000013 -0.012964 4 C 0.000805 0.000176 -0.000000 0.000000 -0.000007 0.393855 5 C -0.007334 -0.000317 -0.000000 0.000001 0.000004 -0.026582 6 C 0.391394 0.011852 -0.000176 0.000117 0.000946 0.001915 7 C -0.011593 0.399475 0.000565 -0.000544 -0.001602 0.000078 8 S 0.006758 -0.047399 -0.019729 -0.039453 -0.029163 -0.000001 9 C -0.000187 0.000701 0.394257 0.404687 0.392880 0.000000 10 H -0.000028 0.003221 -0.000000 0.000017 -0.000018 -0.000078 11 C 0.000063 0.000080 -0.000000 0.000000 -0.000000 -0.010819 12 H -0.001415 0.000001 0.000000 0.000000 -0.000001 -0.001649 13 H 0.438955 0.000298 -0.000044 0.000027 -0.000004 -0.000148 14 H 0.000298 0.467223 -0.000232 0.001677 0.000162 -0.000001 15 H -0.000044 -0.000232 0.439539 -0.016795 -0.016620 -0.000000 16 H 0.000027 0.001677 -0.016795 0.471855 -0.024116 -0.000000 17 H -0.000004 0.000162 -0.016620 -0.024116 0.477001 -0.000000 18 H -0.000148 -0.000001 -0.000000 -0.000000 -0.000000 0.426383 19 F -0.000000 0.000007 -0.000000 0.000000 0.000000 0.000030 20 F -0.000000 -0.000032 -0.000000 -0.000000 -0.000000 0.000048 21 F -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.006227 19 20 21 1 C 0.000344 -0.001041 -0.000315 2 C -0.001487 0.001986 0.005229 3 C -0.062563 -0.064883 -0.068919 4 C 0.005252 0.005174 0.015343 5 C -0.000028 0.000171 0.002592 6 C 0.000073 -0.000167 -0.000176 7 C -0.000055 0.000080 0.000008 8 S -0.000000 0.000000 -0.000000 9 C -0.000000 0.000000 0.000000 10 H 0.003540 0.004380 0.000324 11 C 0.333423 0.333736 0.330639 12 H 0.000004 0.000005 0.000006 13 H -0.000000 -0.000000 -0.000000 14 H 0.000007 -0.000032 -0.000000 15 H -0.000000 -0.000000 -0.000000 16 H 0.000000 -0.000000 -0.000000 17 H 0.000000 -0.000000 0.000000 18 H 0.000030 0.000048 0.006227 19 F 8.963979 -0.044966 -0.043398 20 F -0.044966 8.962137 -0.043229 21 F -0.043398 -0.043229 8.950169 Mulliken charges: 1 1 C 0.130790 2 C -0.165463 3 C -0.056199 4 C -0.067715 5 C -0.121166 6 C -0.135683 7 C -0.042778 8 S 0.156185 9 C -0.408699 10 H 0.200593 11 C 0.521476 12 H 0.194685 13 H 0.202470 14 H 0.215690 15 H 0.219025 16 H 0.201974 17 H 0.200949 18 H 0.215919 19 F -0.154155 20 F -0.153399 21 F -0.154499 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130790 2 C 0.035130 3 C -0.056199 4 C 0.148204 5 C 0.073518 6 C 0.066787 7 C 0.172912 8 S 0.156185 9 C 0.213250 11 C 0.521476 19 F -0.154155 20 F -0.153399 21 F -0.154499 Electronic spatial extent (au): = 3713.7523 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.6707 Y= 0.7292 Z= 0.6521 Tot= 9.7201 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.9635 YY= -62.6560 ZZ= -77.5980 XY= 13.4411 XZ= -4.6585 YZ= 1.4746 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 24.7757 YY= -4.9168 ZZ= -19.8589 XY= 13.4411 XZ= -4.6585 YZ= 1.4746 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -160.9576 YYY= 7.4710 ZZZ= 6.0804 XYY= 7.8055 XXY= -33.3423 XXZ= 36.8280 XZZ= 2.0837 YZZ= -10.1902 YYZ= 2.9556 XYZ= 7.2856 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2555.8162 YYYY= -554.0915 ZZZZ= -219.7258 XXXY= 153.3934 XXXZ= -182.0643 YYYX= 4.2795 YYYZ= 16.8800 ZZZX= -13.9968 ZZZY= -3.8381 XXYY= -633.2661 XXZZ= -587.5246 YYZZ= -152.3295 XXYZ= -26.0892 YYXZ= 3.1351 ZZXY= 3.2101 N-N= 8.648294530575D+02 E-N=-4.179870696114D+03 KE= 1.041740159639D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14143 LenP2D= 32995. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.036084837 -0.022886693 0.009457065 2 6 -0.015042150 -0.000930191 -0.019779953 3 6 0.007557382 -0.000413316 0.009696763 4 6 0.004989980 0.000609488 -0.005378687 5 6 0.018449767 -0.002833661 0.003008398 6 6 -0.020104287 0.003168728 0.010375263 7 6 -0.035594899 0.028660769 -0.025869371 8 16 -0.031854215 -0.021723130 0.042602640 9 6 0.030077679 0.019134574 -0.027921518 10 1 0.002006876 -0.001313044 0.000632641 11 6 0.003236809 -0.002835922 0.011667996 12 1 0.001652728 -0.000270118 -0.000412536 13 1 0.004241176 0.000306573 -0.000902626 14 1 0.000360856 0.014314586 0.001446744 15 1 -0.007823821 -0.011877392 -0.000031581 16 1 0.000562492 0.001906638 0.001210348 17 1 -0.005199861 -0.004943366 -0.000817907 18 1 0.001081894 0.000313964 -0.002393114 19 9 -0.001692901 -0.001807023 -0.004803122 20 9 -0.001263804 0.004445502 -0.002551337 21 9 0.008273464 -0.001026965 0.000763896 ------------------------------------------------------------------- Cartesian Forces: Max 0.042602640 RMS 0.014092689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052917739 RMS 0.010060522 Search for a local minimum. Step number 1 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00398 0.00631 0.00965 0.01362 0.01405 Eigenvalues --- 0.01682 0.02017 0.02051 0.02065 0.02086 Eigenvalues --- 0.02086 0.02134 0.02142 0.02164 0.09748 Eigenvalues --- 0.09909 0.10832 0.11398 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22001 0.23460 0.23486 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.27735 0.29623 0.34005 0.34320 Eigenvalues --- 0.34667 0.34726 0.34744 0.35492 0.35538 Eigenvalues --- 0.35683 0.35727 0.39714 0.41364 0.41601 Eigenvalues --- 0.44788 0.45393 0.46000 0.46421 0.58778 Eigenvalues --- 0.59025 0.59048 RFO step: Lambda=-4.72084068D-02 EMin= 3.97530061D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09613740 RMS(Int)= 0.02891146 Iteration 2 RMS(Cart)= 0.10166003 RMS(Int)= 0.00477696 Iteration 3 RMS(Cart)= 0.00825656 RMS(Int)= 0.00055156 Iteration 4 RMS(Cart)= 0.00005414 RMS(Int)= 0.00055128 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00055128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65444 0.00214 0.00000 0.00463 0.00462 2.65906 R2 2.66126 0.00197 0.00000 0.00472 0.00472 2.66598 R3 2.80622 -0.05292 0.00000 -0.13665 -0.13665 2.66957 R4 2.64692 -0.02300 0.00000 -0.04614 -0.04615 2.60077 R5 2.04883 0.00054 0.00000 0.00134 0.00134 2.05017 R6 2.64446 -0.00543 0.00000 -0.01144 -0.01144 2.63302 R7 2.88722 -0.00781 0.00000 -0.02273 -0.02273 2.86449 R8 2.63337 0.00459 0.00000 0.00861 0.00862 2.64199 R9 2.04810 -0.00075 0.00000 -0.00186 -0.00186 2.04624 R10 2.63644 -0.02035 0.00000 -0.03943 -0.03942 2.59702 R11 2.04580 -0.00132 0.00000 -0.00328 -0.00328 2.04252 R12 2.04511 0.00042 0.00000 0.00103 0.00103 2.04613 R13 3.15644 0.00591 0.00000 0.01330 0.01330 3.16974 R14 2.06794 -0.00224 0.00000 -0.00574 -0.00574 2.06220 R15 3.36421 0.01011 0.00000 0.03116 0.03116 3.39537 R16 2.06219 -0.00248 0.00000 -0.00630 -0.00630 2.05589 R17 2.06123 -0.00041 0.00000 -0.00103 -0.00103 2.06019 R18 2.06093 -0.00185 0.00000 -0.00470 -0.00470 2.05624 R19 2.51702 -0.00102 0.00000 -0.00160 -0.00160 2.51541 R20 2.51720 -0.00174 0.00000 -0.00273 -0.00273 2.51447 R21 2.51921 -0.00834 0.00000 -0.01314 -0.01314 2.50607 A1 2.06205 0.01051 0.00000 0.03789 0.03783 2.09988 A2 2.06261 -0.00712 0.00000 -0.02520 -0.02519 2.03742 A3 2.15847 -0.00338 0.00000 -0.01260 -0.01259 2.14588 A4 2.11781 -0.00844 0.00000 -0.03081 -0.03088 2.08693 A5 2.10935 0.00193 0.00000 0.00432 0.00431 2.11366 A6 2.05603 0.00651 0.00000 0.02646 0.02644 2.08247 A7 2.08415 0.00293 0.00000 0.00886 0.00883 2.09298 A8 2.08421 -0.00452 0.00000 -0.01470 -0.01469 2.06953 A9 2.11482 0.00158 0.00000 0.00583 0.00585 2.12067 A10 2.09494 0.00378 0.00000 0.01310 0.01309 2.10803 A11 2.10744 -0.00448 0.00000 -0.01906 -0.01905 2.08839 A12 2.08080 0.00070 0.00000 0.00595 0.00596 2.08676 A13 2.09976 -0.00160 0.00000 -0.00505 -0.00506 2.09470 A14 2.08789 0.00191 0.00000 0.00791 0.00791 2.09580 A15 2.09553 -0.00031 0.00000 -0.00283 -0.00284 2.09269 A16 2.10765 -0.00719 0.00000 -0.02407 -0.02409 2.08356 A17 2.12309 -0.00080 0.00000 -0.00917 -0.00917 2.11391 A18 2.05240 0.00800 0.00000 0.03330 0.03330 2.08571 A19 2.19933 -0.00656 0.00000 -0.02407 -0.02562 2.17371 A20 2.00008 0.00324 0.00000 0.01271 0.01116 2.01124 A21 2.08342 0.00348 0.00000 0.01394 0.01239 2.09580 A22 2.02197 -0.04911 0.00000 -0.16524 -0.16524 1.85673 A23 1.92287 -0.02090 0.00000 -0.10549 -0.10641 1.81646 A24 1.93776 0.00981 0.00000 0.05184 0.05190 1.98966 A25 1.94191 -0.00736 0.00000 -0.03535 -0.03653 1.90538 A26 1.88059 0.00576 0.00000 0.02755 0.02800 1.90859 A27 1.88366 0.00943 0.00000 0.03690 0.03432 1.91798 A28 1.89510 0.00398 0.00000 0.02781 0.02755 1.92265 A29 1.90283 0.00803 0.00000 0.02737 0.02723 1.93006 A30 1.90574 0.00724 0.00000 0.02428 0.02415 1.92989 A31 1.95779 -0.00393 0.00000 -0.01353 -0.01346 1.94433 A32 1.90272 -0.00715 0.00000 -0.02343 -0.02377 1.87895 A33 1.89700 -0.00227 0.00000 -0.00753 -0.00746 1.88954 A34 1.89710 -0.00219 0.00000 -0.00807 -0.00800 1.88910 D1 0.00638 0.00136 0.00000 0.01965 0.01962 0.02600 D2 -3.13780 0.00031 0.00000 0.00423 0.00443 -3.13338 D3 3.13721 0.00186 0.00000 0.02774 0.02770 -3.11828 D4 -0.00697 0.00081 0.00000 0.01232 0.01250 0.00553 D5 -0.00504 -0.00038 0.00000 -0.00531 -0.00532 -0.01036 D6 3.12597 0.00006 0.00000 0.00100 0.00094 3.12690 D7 -3.13524 -0.00089 0.00000 -0.01382 -0.01385 3.13409 D8 -0.00423 -0.00045 0.00000 -0.00751 -0.00760 -0.01184 D9 2.85423 0.00763 0.00000 0.13168 0.13175 2.98597 D10 -0.25803 0.00127 0.00000 0.02697 0.02717 -0.23086 D11 -0.29876 0.00825 0.00000 0.14058 0.14038 -0.15838 D12 2.87217 0.00189 0.00000 0.03587 0.03581 2.90798 D13 -0.00384 -0.00141 0.00000 -0.02100 -0.02077 -0.02461 D14 3.13853 -0.00113 0.00000 -0.01646 -0.01624 3.12229 D15 3.14026 -0.00039 0.00000 -0.00601 -0.00582 3.13444 D16 -0.00056 -0.00011 0.00000 -0.00147 -0.00128 -0.00184 D17 -0.00018 0.00053 0.00000 0.00788 0.00818 0.00801 D18 -3.13911 0.00050 0.00000 0.00745 0.00762 -3.13149 D19 3.14063 0.00024 0.00000 0.00325 0.00350 -3.13905 D20 0.00170 0.00021 0.00000 0.00281 0.00294 0.00464 D21 -1.05919 -0.00027 0.00000 -0.00358 -0.00374 -1.06293 D22 1.01795 0.00006 0.00000 -0.00157 -0.00140 1.01656 D23 3.12203 -0.00032 0.00000 -0.00396 -0.00395 3.11807 D24 2.08319 0.00001 0.00000 0.00104 0.00087 2.08406 D25 -2.12286 0.00034 0.00000 0.00306 0.00321 -2.11964 D26 -0.01878 -0.00004 0.00000 0.00066 0.00066 -0.01812 D27 0.00147 0.00044 0.00000 0.00622 0.00632 0.00779 D28 -3.13576 -0.00005 0.00000 -0.00091 -0.00096 -3.13671 D29 3.14044 0.00046 0.00000 0.00661 0.00684 -3.13590 D30 0.00322 -0.00003 0.00000 -0.00051 -0.00044 0.00278 D31 0.00121 -0.00052 0.00000 -0.00755 -0.00761 -0.00640 D32 -3.13022 -0.00090 0.00000 -0.01338 -0.01351 3.13946 D33 3.13841 -0.00003 0.00000 -0.00036 -0.00031 3.13810 D34 0.00699 -0.00040 0.00000 -0.00619 -0.00622 0.00077 D35 -1.96663 -0.02928 0.00000 -0.43619 -0.43622 -2.40285 D36 1.14435 -0.02266 0.00000 -0.32699 -0.32695 0.81739 D37 2.98835 -0.00145 0.00000 -0.00113 0.00147 2.98982 D38 -1.21291 -0.00154 0.00000 -0.00202 -0.00259 -1.21550 D39 0.89993 0.00522 0.00000 0.04477 0.04274 0.94267 Item Value Threshold Converged? Maximum Force 0.052918 0.000450 NO RMS Force 0.010061 0.000300 NO Maximum Displacement 0.657560 0.001800 NO RMS Displacement 0.175206 0.001200 NO Predicted change in Energy=-3.351683D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.322932 -0.751808 0.255240 2 6 0 -0.147182 -0.421553 -1.029240 3 6 0 -1.501716 -0.323846 -1.252426 4 6 0 -2.397082 -0.580512 -0.216171 5 6 0 -1.936877 -0.928739 1.057244 6 6 0 -0.587035 -1.012430 1.301341 7 6 0 1.724364 -0.807395 0.424233 8 16 0 2.498335 -0.968918 1.903558 9 6 0 3.894932 0.161025 1.870856 10 1 0 0.541029 -0.226101 -1.844825 11 6 0 -1.982482 0.058113 -2.638317 12 1 0 -2.641598 -1.129854 1.851705 13 1 0 -0.239800 -1.280880 2.291163 14 1 0 2.304646 -0.811131 -0.499957 15 1 0 4.271977 0.145257 2.891239 16 1 0 4.690232 -0.136666 1.187166 17 1 0 3.540967 1.159493 1.622341 18 1 0 -3.462140 -0.511561 -0.398952 19 9 0 -1.526621 1.262128 -2.976495 20 9 0 -1.538274 -0.810406 -3.543223 21 9 0 -3.306907 0.082383 -2.701479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407113 0.000000 3 C 2.405317 1.376271 0.000000 4 C 2.765872 2.397582 1.393335 0.000000 5 C 2.404423 2.795292 2.426898 1.398083 0.000000 6 C 1.410777 2.444221 2.798664 2.401181 1.374286 7 C 1.412678 2.400863 3.667778 4.177070 3.717541 8 S 2.737968 3.987440 5.135832 5.348759 4.515415 9 C 4.025254 5.008857 6.254103 6.670458 5.988285 10 H 2.175823 1.084903 2.129155 3.377961 3.880170 11 C 3.787292 2.487475 1.515824 2.539001 3.825327 12 H 3.388223 3.876035 3.403617 2.153527 1.080855 13 H 2.177514 3.431050 3.881414 3.380992 2.127588 14 H 2.121564 2.538380 3.910505 4.715927 4.519870 15 H 4.831995 5.934678 7.122188 7.393179 6.562536 16 H 4.507793 5.328620 6.657843 7.238534 6.675540 17 H 3.984694 4.809681 5.991096 6.455089 5.889552 18 H 3.848695 3.375546 2.146372 1.082825 2.149644 19 F 4.233308 2.920520 2.342722 3.431095 4.608607 20 F 4.230348 2.899388 2.342184 3.443788 4.619219 21 F 4.755396 3.610290 2.350211 2.728363 4.126421 6 7 8 9 10 6 C 0.000000 7 C 2.480710 0.000000 8 S 3.143894 1.677357 0.000000 9 C 4.667909 2.782432 1.796753 0.000000 10 H 3.433541 2.624272 4.293390 5.020440 0.000000 11 C 4.314423 4.885593 6.462286 7.408592 2.660548 12 H 2.130239 4.604702 5.142713 6.662804 4.960869 13 H 1.082767 2.750920 2.782974 4.399064 4.339199 14 H 3.412773 1.091269 2.416464 3.015767 2.293747 15 H 5.241948 3.672057 2.315751 1.087930 6.040545 16 H 5.350658 3.135015 2.451585 1.090208 5.139732 17 H 4.675541 2.933284 2.386691 1.088113 4.789648 18 H 3.377587 5.259750 6.406090 7.728578 4.265841 19 F 4.935213 5.139725 6.707664 7.355439 2.787594 20 F 4.941202 5.136683 6.781354 7.731472 2.747630 21 F 4.961743 5.989613 7.484146 8.531057 3.954192 11 12 13 14 15 11 C 0.000000 12 H 4.691056 0.000000 13 H 5.397186 2.446336 0.000000 14 H 4.869049 5.486094 3.805946 0.000000 15 H 8.348763 7.106621 4.769706 4.035502 0.000000 16 H 7.693983 7.428577 5.180083 2.998717 1.777156 17 H 7.062204 6.596804 4.549389 3.148967 1.781335 18 H 2.743843 2.474073 4.267557 5.775445 8.430500 19 F 1.331100 5.502388 5.989242 5.011013 8.324749 20 F 1.330601 5.515852 5.995619 4.901990 8.722076 21 F 1.326153 4.758534 6.015988 6.093816 9.419232 16 17 18 19 20 16 H 0.000000 17 H 1.786117 0.000000 18 H 8.313692 7.478071 0.000000 19 F 7.611962 6.843995 3.679121 0.000000 20 F 7.850146 7.507479 3.698244 2.148654 0.000000 21 F 8.895155 8.170004 2.382960 2.153335 2.152596 21 21 F 0.000000 Stoichiometry C9H8F3S(1+) Framework group C1[X(C9H8F3S)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.904898 0.246003 -0.214631 2 6 0 0.316704 -0.452287 -0.207907 3 6 0 1.490235 0.234098 0.006159 4 6 0 1.464572 1.615679 0.184923 5 6 0 0.256032 2.318113 0.159335 6 6 0 -0.926356 1.645103 -0.034770 7 6 0 -2.074563 -0.521484 -0.410863 8 16 0 -3.636779 0.065786 -0.243170 9 6 0 -4.564714 -1.203507 0.626402 10 1 0 0.348717 -1.527027 -0.352553 11 6 0 2.790674 -0.544234 0.034068 12 1 0 0.249717 3.390429 0.294785 13 1 0 -1.857665 2.197173 -0.051112 14 1 0 -1.908363 -1.541680 -0.760785 15 1 0 -5.515702 -0.726734 0.854220 16 1 0 -4.743632 -2.103587 0.037846 17 1 0 -4.046553 -1.455800 1.549358 18 1 0 2.391360 2.152684 0.343674 19 9 0 2.776522 -1.444150 1.014771 20 9 0 2.969005 -1.198008 -1.111042 21 9 0 3.830526 0.257387 0.220603 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6031161 0.3111322 0.2772530 Standard basis: def2TZVP (5D, 7F) There are 522 symmetry adapted cartesian basis functions of A symmetry. There are 457 symmetry adapted basis functions of A symmetry. 457 basis functions, 745 primitive gaussians, 522 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 872.5875139174 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14169 LenP2D= 33146. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 7.74D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Initial guess from the checkpoint file: "4-thionium_3cf3_3_1_m062x.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999897 -0.014289 -0.000224 -0.000918 Ang= -1.64 deg. ExpMin= 9.52D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -1045.21772901 A.U. after 16 cycles NFock= 16 Conv=0.24D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14169 LenP2D= 33146. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008290612 -0.011981491 0.000875530 2 6 -0.002594938 -0.001494814 -0.004417127 3 6 -0.003256055 0.000561565 0.001153650 4 6 0.000417056 0.000410443 -0.001756995 5 6 0.002554098 -0.001325461 0.000999220 6 6 -0.007452596 0.002970095 0.002068753 7 6 0.001870244 -0.000200541 -0.000383326 8 16 -0.015090781 0.001769777 0.005068591 9 6 0.012550652 -0.000596934 -0.011268154 10 1 0.001260931 -0.000795114 0.001445112 11 6 -0.001801953 -0.000372243 0.001641907 12 1 -0.000792636 -0.000064371 -0.000591720 13 1 0.001657148 0.001094734 -0.000626924 14 1 0.004561562 0.014043888 0.004350570 15 1 -0.000562234 -0.000997002 0.000434132 16 1 -0.001764536 -0.001774392 0.000511524 17 1 -0.001439105 -0.001727813 0.001331755 18 1 0.000206454 0.000472311 -0.000684488 19 9 0.001209769 0.000979230 0.000109753 20 9 0.001440575 -0.000964882 -0.000649498 21 9 -0.001264268 -0.000006985 0.000387735 ------------------------------------------------------------------- Cartesian Forces: Max 0.015090781 RMS 0.004283776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019940288 RMS 0.003756457 Search for a local minimum. Step number 2 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.45D-02 DEPred=-3.35D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 6.49D-01 DXNew= 5.0454D-01 1.9459D+00 Trust test= 1.03D+00 RLast= 6.49D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00398 0.00631 0.00974 0.01390 0.01411 Eigenvalues --- 0.01694 0.01886 0.02050 0.02054 0.02069 Eigenvalues --- 0.02099 0.02135 0.02142 0.02164 0.09634 Eigenvalues --- 0.10606 0.10786 0.11003 0.15412 0.15993 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16837 0.21974 0.22046 0.22648 0.23495 Eigenvalues --- 0.24136 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25583 0.27664 0.29619 0.34298 0.34657 Eigenvalues --- 0.34690 0.34735 0.35478 0.35537 0.35671 Eigenvalues --- 0.35716 0.35979 0.40331 0.41267 0.41936 Eigenvalues --- 0.44857 0.45424 0.46289 0.47301 0.58874 Eigenvalues --- 0.59039 0.59165 RFO step: Lambda=-1.45294471D-02 EMin= 3.97528929D-03 Quartic linear search produced a step of 0.46982. Iteration 1 RMS(Cart)= 0.10431272 RMS(Int)= 0.04927592 Iteration 2 RMS(Cart)= 0.09802179 RMS(Int)= 0.02094240 Iteration 3 RMS(Cart)= 0.06796779 RMS(Int)= 0.00259565 Iteration 4 RMS(Cart)= 0.00424278 RMS(Int)= 0.00037205 Iteration 5 RMS(Cart)= 0.00000582 RMS(Int)= 0.00037203 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65906 0.00298 0.00217 0.00738 0.00955 2.66861 R2 2.66598 0.00379 0.00222 0.00968 0.01189 2.67787 R3 2.66957 -0.00028 -0.06420 0.05191 -0.01229 2.65729 R4 2.60077 0.00201 -0.02168 0.02292 0.00124 2.60202 R5 2.05017 -0.00043 0.00063 -0.00207 -0.00144 2.04873 R6 2.63302 -0.00268 -0.00538 -0.00371 -0.00909 2.62394 R7 2.86449 -0.00133 -0.01068 0.00334 -0.00734 2.85715 R8 2.64199 0.00072 0.00405 -0.00164 0.00241 2.64441 R9 2.04624 -0.00006 -0.00087 0.00051 -0.00037 2.04588 R10 2.59702 -0.00085 -0.01852 0.01202 -0.00650 2.59053 R11 2.04252 0.00009 -0.00154 0.00160 0.00006 2.04258 R12 2.04613 -0.00031 0.00048 -0.00152 -0.00104 2.04510 R13 3.16974 -0.00606 0.00625 -0.02469 -0.01844 3.15130 R14 2.06220 -0.00131 -0.00270 -0.00266 -0.00536 2.05684 R15 3.39537 0.00379 0.01464 0.00479 0.01944 3.41481 R16 2.05589 0.00022 -0.00296 0.00326 0.00030 2.05619 R17 2.06019 -0.00112 -0.00048 -0.00374 -0.00422 2.05597 R18 2.05624 -0.00142 -0.00221 -0.00344 -0.00565 2.05059 R19 2.51541 0.00127 -0.00075 0.00338 0.00263 2.51804 R20 2.51447 0.00155 -0.00128 0.00440 0.00312 2.51760 R21 2.50607 0.00125 -0.00617 0.00747 0.00129 2.50736 A1 2.09988 -0.00306 0.01777 -0.02982 -0.01209 2.08779 A2 2.03742 0.00086 -0.01183 0.01413 0.00230 2.03972 A3 2.14588 0.00220 -0.00592 0.01570 0.00978 2.15566 A4 2.08693 0.00054 -0.01451 0.01715 0.00260 2.08953 A5 2.11366 -0.00232 0.00202 -0.01902 -0.01701 2.09665 A6 2.08247 0.00177 0.01242 0.00207 0.01448 2.09694 A7 2.09298 0.00072 0.00415 -0.00066 0.00346 2.09644 A8 2.06953 0.00008 -0.00690 0.00681 -0.00008 2.06944 A9 2.12067 -0.00081 0.00275 -0.00614 -0.00338 2.11728 A10 2.10803 0.00018 0.00615 -0.00650 -0.00038 2.10765 A11 2.08839 -0.00091 -0.00895 0.00273 -0.00621 2.08218 A12 2.08676 0.00073 0.00280 0.00377 0.00658 2.09335 A13 2.09470 0.00035 -0.00238 0.00260 0.00016 2.09486 A14 2.09580 -0.00116 0.00372 -0.01130 -0.00758 2.08822 A15 2.09269 0.00080 -0.00133 0.00868 0.00734 2.10003 A16 2.08356 0.00125 -0.01132 0.01750 0.00614 2.08969 A17 2.11391 -0.00251 -0.00431 -0.01337 -0.01766 2.09625 A18 2.08571 0.00126 0.01565 -0.00414 0.01153 2.09723 A19 2.17371 0.00215 -0.01204 0.02462 0.01126 2.18496 A20 2.01124 0.00386 0.00524 0.02940 0.03332 2.04456 A21 2.09580 -0.00602 0.00582 -0.04669 -0.04221 2.05360 A22 1.85673 -0.01623 -0.07763 -0.01389 -0.09152 1.76520 A23 1.81646 -0.00122 -0.05000 0.04008 -0.01045 1.80601 A24 1.98966 -0.00246 0.02438 -0.04280 -0.01850 1.97115 A25 1.90538 -0.00170 -0.01716 0.00410 -0.01369 1.89168 A26 1.90859 0.00127 0.01316 -0.00352 0.00971 1.91829 A27 1.91798 0.00107 0.01612 -0.00617 0.00864 1.92662 A28 1.92265 0.00291 0.01294 0.00990 0.02262 1.94527 A29 1.93006 -0.00117 0.01280 -0.01837 -0.00566 1.92440 A30 1.92989 -0.00101 0.01134 -0.01566 -0.00439 1.92549 A31 1.94433 -0.00006 -0.00632 0.00719 0.00091 1.94524 A32 1.87895 0.00034 -0.01117 0.00782 -0.00354 1.87541 A33 1.88954 0.00093 -0.00351 0.00900 0.00553 1.89506 A34 1.88910 0.00106 -0.00376 0.01111 0.00739 1.89649 D1 0.02600 0.00004 0.00922 -0.01910 -0.00985 0.01614 D2 -3.13338 -0.00003 0.00208 -0.00626 -0.00408 -3.13745 D3 -3.11828 0.00037 0.01301 -0.01437 -0.00140 -3.11968 D4 0.00553 0.00030 0.00587 -0.00153 0.00437 0.00991 D5 -0.01036 0.00041 -0.00250 0.02163 0.01909 0.00874 D6 3.12690 0.00053 0.00044 0.01915 0.01952 -3.13676 D7 3.13409 0.00006 -0.00651 0.01660 0.01007 -3.13903 D8 -0.01184 0.00017 -0.00357 0.01412 0.01050 -0.00134 D9 2.98597 0.00342 0.06190 0.01270 0.07417 3.06014 D10 -0.23086 0.00298 0.01277 0.12369 0.13695 -0.09390 D11 -0.15838 0.00375 0.06595 0.01748 0.08294 -0.07543 D12 2.90798 0.00331 0.01682 0.12848 0.14572 3.05370 D13 -0.02461 -0.00036 -0.00976 0.00870 -0.00090 -0.02551 D14 3.12229 -0.00027 -0.00763 0.00758 0.00011 3.12240 D15 3.13444 -0.00026 -0.00273 -0.00369 -0.00636 3.12809 D16 -0.00184 -0.00016 -0.00060 -0.00481 -0.00534 -0.00719 D17 0.00801 0.00018 0.00384 -0.00161 0.00239 0.01039 D18 -3.13149 0.00003 0.00358 -0.00674 -0.00306 -3.13455 D19 -3.13905 0.00008 0.00164 -0.00042 0.00136 -3.13769 D20 0.00464 -0.00007 0.00138 -0.00555 -0.00409 0.00055 D21 -1.06293 0.00035 -0.00176 0.00403 0.00218 -1.06075 D22 1.01656 -0.00062 -0.00066 -0.00799 -0.00855 1.00801 D23 3.11807 0.00000 -0.00186 0.00027 -0.00158 3.11649 D24 2.08406 0.00044 0.00041 0.00287 0.00318 2.08724 D25 -2.11964 -0.00052 0.00151 -0.00915 -0.00755 -2.12719 D26 -0.01812 0.00010 0.00031 -0.00088 -0.00058 -0.01870 D27 0.00779 0.00030 0.00297 0.00402 0.00701 0.01480 D28 -3.13671 -0.00010 -0.00045 -0.00327 -0.00374 -3.14046 D29 -3.13590 0.00044 0.00321 0.00915 0.01248 -3.12342 D30 0.00278 0.00004 -0.00021 0.00186 0.00172 0.00451 D31 -0.00640 -0.00057 -0.00357 -0.01390 -0.01755 -0.02395 D32 3.13946 -0.00067 -0.00635 -0.01144 -0.01790 3.12155 D33 3.13810 -0.00017 -0.00015 -0.00659 -0.00670 3.13140 D34 0.00077 -0.00027 -0.00292 -0.00413 -0.00705 -0.00628 D35 -2.40285 -0.01994 -0.20495 -0.29538 -0.50123 -2.90409 D36 0.81739 -0.01990 -0.15361 -0.41467 -0.56737 0.25002 D37 2.98982 0.00075 0.00069 0.02408 0.02598 3.01580 D38 -1.21550 0.00019 -0.00122 0.02292 0.02148 -1.19402 D39 0.94267 0.00093 0.02008 0.00845 0.02755 0.97022 Item Value Threshold Converged? Maximum Force 0.019940 0.000450 NO RMS Force 0.003756 0.000300 NO Maximum Displacement 1.018015 0.001800 NO RMS Displacement 0.256474 0.001200 NO Predicted change in Energy=-1.916365D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.263598 -0.578447 0.356045 2 6 0 -0.175472 -0.284623 -0.953574 3 6 0 -1.518788 -0.337786 -1.251245 4 6 0 -2.434504 -0.708364 -0.275467 5 6 0 -2.011546 -1.019886 1.021557 6 6 0 -0.681823 -0.944421 1.346158 7 6 0 1.644833 -0.479448 0.600425 8 16 0 2.373672 -0.670551 2.088092 9 6 0 4.024101 -0.014350 1.755116 10 1 0 0.541134 -0.007487 -1.718446 11 6 0 -1.962478 0.006203 -2.655088 12 1 0 -2.739761 -1.307222 1.766847 13 1 0 -0.354499 -1.166874 2.353418 14 1 0 2.286701 -0.272420 -0.253878 15 1 0 4.493567 0.001208 2.736595 16 1 0 4.601026 -0.641103 1.078342 17 1 0 3.919909 0.994726 1.369882 18 1 0 -3.486898 -0.752114 -0.525756 19 9 0 -1.623088 1.260057 -2.952067 20 9 0 -1.362001 -0.790165 -3.538336 21 9 0 -3.275982 -0.120333 -2.793617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412168 0.000000 3 C 2.412094 1.376929 0.000000 4 C 2.774066 2.396375 1.388527 0.000000 5 C 2.411235 2.795161 2.423572 1.399360 0.000000 6 C 1.417069 2.445505 2.795536 2.399433 1.370848 7 C 1.406177 2.401329 3.668412 4.178586 3.720018 8 S 2.731461 3.987331 5.139372 5.357835 4.526551 9 C 4.051788 5.004644 6.313987 6.805770 6.162649 10 H 2.169455 1.084139 2.137909 3.380509 3.879271 11 C 3.790007 2.484576 1.511941 2.529034 3.817458 12 H 3.397299 3.875820 3.396978 2.150083 1.080887 13 H 2.172047 3.427334 3.877699 3.383443 2.131024 14 H 2.135089 2.559691 3.934559 4.741338 4.545367 15 H 4.888319 5.958102 7.222618 7.587766 6.804446 16 H 4.397604 5.202950 6.555234 7.164915 6.623655 17 H 4.107475 4.879275 6.182663 6.781317 6.273926 18 H 3.856676 3.371515 2.138097 1.082631 2.154656 19 F 4.228863 2.911288 2.335974 3.420126 4.597687 20 F 4.225351 2.888670 2.336667 3.435588 4.611648 21 F 4.760133 3.609143 2.348176 2.719365 4.118683 6 7 8 9 10 6 C 0.000000 7 C 2.487096 0.000000 8 S 3.156188 1.667597 0.000000 9 C 4.814354 2.685246 1.807039 0.000000 10 H 3.430054 2.611141 4.276397 4.919018 0.000000 11 C 4.307405 4.883330 6.462039 7.435688 2.673118 12 H 2.131598 4.611986 5.162920 6.886326 4.959925 13 H 1.082219 2.746428 2.785615 4.567101 4.327403 14 H 3.438581 1.088434 2.377161 2.668561 2.293937 15 H 5.441709 3.592985 2.316414 1.088091 5.955602 16 H 5.298322 2.998935 2.445724 1.087973 4.970534 17 H 4.993676 2.818018 2.383238 1.085125 4.685970 18 H 3.377793 5.260921 6.417564 7.884274 4.266382 19 F 4.921427 5.130827 6.715991 7.461396 2.795058 20 F 4.934037 5.125127 6.754720 7.591614 2.747090 21 F 4.954445 5.988565 7.486816 8.601943 3.967254 11 12 13 14 15 11 C 0.000000 12 H 4.677902 0.000000 13 H 5.389512 2.460333 0.000000 14 H 4.888656 5.515385 3.817588 0.000000 15 H 8.411349 7.414408 5.001499 3.726670 0.000000 16 H 7.578726 7.403034 5.143878 2.695707 1.781548 17 H 7.195835 7.057461 4.889828 2.628617 1.784395 18 H 2.726345 2.474346 4.274762 5.799867 8.654378 19 F 1.332491 5.486896 5.970551 4.991508 8.447429 20 F 1.332254 5.505501 5.989134 4.936470 8.619090 21 F 1.326836 4.742792 6.010182 6.116931 9.537501 16 17 18 19 20 16 H 0.000000 17 H 1.795787 0.000000 18 H 8.246209 7.842556 0.000000 19 F 7.654946 7.033808 3.661912 0.000000 20 F 7.542786 7.427988 3.686769 2.148322 0.000000 21 F 8.792640 8.388023 2.363647 2.159315 2.160233 21 21 F 0.000000 Stoichiometry C9H8F3S(1+) Framework group C1[X(C9H8F3S)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.908145 0.279510 -0.090492 2 6 0 0.304601 -0.443982 -0.095407 3 6 0 1.501851 0.229808 -0.003036 4 6 0 1.517488 1.616629 0.063955 5 6 0 0.324074 2.347255 0.051352 6 6 0 -0.879547 1.694017 -0.010286 7 6 0 -2.095708 -0.470263 -0.160249 8 16 0 -3.636738 0.158711 -0.057789 9 6 0 -4.610017 -1.342100 0.198497 10 1 0 0.292441 -1.526105 -0.160368 11 6 0 2.783422 -0.572206 0.014710 12 1 0 0.357273 3.426385 0.103251 13 1 0 -1.804343 2.256043 -0.001429 14 1 0 -1.996948 -1.544694 -0.303546 15 1 0 -5.609846 -0.964237 0.402219 16 1 0 -4.629547 -1.989293 -0.675829 17 1 0 -4.217486 -1.860389 1.067284 18 1 0 2.466643 2.133231 0.129679 19 9 0 2.800661 -1.391267 1.065601 20 9 0 2.873066 -1.325465 -1.080492 21 9 0 3.848662 0.216474 0.075901 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5960178 0.3125736 0.2747258 Standard basis: def2TZVP (5D, 7F) There are 522 symmetry adapted cartesian basis functions of A symmetry. There are 457 symmetry adapted basis functions of A symmetry. 457 basis functions, 745 primitive gaussians, 522 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 872.8029609064 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14149 LenP2D= 33099. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 7.61D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Initial guess from the checkpoint file: "4-thionium_3cf3_3_1_m062x.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999988 0.001756 -0.001187 0.004419 Ang= 0.56 deg. ExpMin= 9.52D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -1045.23436478 A.U. after 20 cycles NFock= 20 Conv=0.88D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14149 LenP2D= 33099. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007433637 -0.003377929 -0.004805468 2 6 0.002219948 -0.001186782 0.003655110 3 6 -0.002282784 -0.000894256 0.000229979 4 6 0.000132595 0.000045565 0.000198418 5 6 -0.001208219 0.000593238 -0.000029324 6 6 0.002799835 0.001357849 -0.002111858 7 6 0.004856511 -0.002890679 0.010605130 8 16 -0.002551668 0.004319430 -0.014396384 9 6 0.001775280 -0.002595719 0.004588001 10 1 0.000031079 -0.000066150 -0.000033949 11 6 0.000477126 -0.000104009 0.001143456 12 1 -0.000056221 -0.000038771 0.000034106 13 1 0.000068793 -0.000245204 0.000673988 14 1 0.000710671 0.004289902 0.002521496 15 1 0.002886452 0.001548878 -0.001331322 16 1 -0.002694885 -0.002019843 0.000476623 17 1 0.000836869 0.000941000 0.000850658 18 1 0.000034298 -0.000161514 0.000139770 19 9 -0.000587764 0.000714465 -0.000541877 20 9 -0.000580782 -0.000463274 -0.000854172 21 9 0.000566504 0.000233805 -0.001012380 ------------------------------------------------------------------- Cartesian Forces: Max 0.014396384 RMS 0.003078121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010937014 RMS 0.002249900 Search for a local minimum. Step number 3 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.66D-02 DEPred=-1.92D-02 R= 8.68D-01 TightC=F SS= 1.41D+00 RLast= 8.03D-01 DXNew= 8.4853D-01 2.4101D+00 Trust test= 8.68D-01 RLast= 8.03D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00398 0.00632 0.00995 0.01412 0.01435 Eigenvalues --- 0.01689 0.02031 0.02052 0.02062 0.02071 Eigenvalues --- 0.02130 0.02135 0.02164 0.02365 0.09821 Eigenvalues --- 0.10737 0.10784 0.11132 0.15385 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16051 Eigenvalues --- 0.16924 0.21984 0.22035 0.23485 0.23851 Eigenvalues --- 0.24854 0.25000 0.25000 0.25000 0.25565 Eigenvalues --- 0.25610 0.27665 0.29635 0.34293 0.34663 Eigenvalues --- 0.34694 0.34742 0.35485 0.35538 0.35677 Eigenvalues --- 0.35730 0.36076 0.40502 0.41378 0.41846 Eigenvalues --- 0.44851 0.45467 0.46304 0.47218 0.58877 Eigenvalues --- 0.59039 0.59122 RFO step: Lambda=-3.52532877D-03 EMin= 3.97542667D-03 Quartic linear search produced a step of 0.29384. Iteration 1 RMS(Cart)= 0.12003476 RMS(Int)= 0.01042326 Iteration 2 RMS(Cart)= 0.03388990 RMS(Int)= 0.00053391 Iteration 3 RMS(Cart)= 0.00091551 RMS(Int)= 0.00013916 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00013916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66861 -0.00272 0.00281 -0.01025 -0.00744 2.66117 R2 2.67787 -0.00217 0.00349 -0.00949 -0.00600 2.67187 R3 2.65729 0.00654 -0.00361 0.02391 0.02030 2.67759 R4 2.60202 0.00241 0.00037 0.00527 0.00564 2.60766 R5 2.04873 0.00003 -0.00042 0.00051 0.00009 2.04881 R6 2.62394 -0.00018 -0.00267 0.00189 -0.00078 2.62316 R7 2.85715 0.00130 -0.00216 0.00686 0.00471 2.86186 R8 2.64441 -0.00039 0.00071 -0.00119 -0.00048 2.64393 R9 2.04588 -0.00006 -0.00011 -0.00016 -0.00027 2.04561 R10 2.59053 0.00114 -0.00191 0.00367 0.00176 2.59228 R11 2.04258 0.00007 0.00002 0.00015 0.00017 2.04275 R12 2.04510 0.00070 -0.00030 0.00276 0.00245 2.04755 R13 3.15130 -0.00889 -0.00542 -0.02315 -0.02857 3.12273 R14 2.05684 -0.00074 -0.00157 -0.00149 -0.00306 2.05378 R15 3.41481 0.00094 0.00571 -0.00007 0.00564 3.42045 R16 2.05619 0.00007 0.00009 0.00001 0.00010 2.05629 R17 2.05597 -0.00056 -0.00124 -0.00097 -0.00221 2.05376 R18 2.05059 0.00049 -0.00166 0.00313 0.00147 2.05206 R19 2.51804 0.00065 0.00077 0.00068 0.00145 2.51949 R20 2.51760 0.00058 0.00092 0.00038 0.00130 2.51890 R21 2.50736 -0.00048 0.00038 -0.00170 -0.00132 2.50604 A1 2.08779 -0.00002 -0.00355 0.00299 -0.00060 2.08719 A2 2.03972 0.00173 0.00068 0.00800 0.00869 2.04841 A3 2.15566 -0.00171 0.00287 -0.01096 -0.00808 2.14758 A4 2.08953 0.00056 0.00077 0.00133 0.00206 2.09159 A5 2.09665 -0.00029 -0.00500 0.00341 -0.00159 2.09506 A6 2.09694 -0.00027 0.00425 -0.00467 -0.00042 2.09652 A7 2.09644 -0.00053 0.00102 -0.00257 -0.00157 2.09487 A8 2.06944 -0.00016 -0.00002 -0.00152 -0.00155 2.06790 A9 2.11728 0.00069 -0.00099 0.00413 0.00313 2.12042 A10 2.10765 -0.00052 -0.00011 -0.00126 -0.00140 2.10625 A11 2.08218 0.00043 -0.00182 0.00342 0.00161 2.08379 A12 2.09335 0.00009 0.00193 -0.00215 -0.00021 2.09314 A13 2.09486 -0.00014 0.00005 -0.00053 -0.00054 2.09431 A14 2.08822 0.00005 -0.00223 0.00247 0.00022 2.08844 A15 2.10003 0.00009 0.00216 -0.00174 0.00040 2.10043 A16 2.08969 0.00066 0.00180 0.00060 0.00236 2.09206 A17 2.09625 -0.00016 -0.00519 0.00451 -0.00067 2.09558 A18 2.09723 -0.00049 0.00339 -0.00508 -0.00168 2.09555 A19 2.18496 0.00191 0.00331 0.00706 0.00983 2.19479 A20 2.04456 0.00106 0.00979 0.00122 0.01046 2.05502 A21 2.05360 -0.00297 -0.01240 -0.00901 -0.02195 2.03164 A22 1.76520 0.01094 -0.02689 0.07503 0.04813 1.81333 A23 1.80601 0.00607 -0.00307 0.04937 0.04627 1.85228 A24 1.97115 -0.00633 -0.00544 -0.04458 -0.04993 1.92123 A25 1.89168 0.00171 -0.00402 0.01587 0.01161 1.90329 A26 1.91829 -0.00054 0.00285 -0.00599 -0.00281 1.91548 A27 1.92662 -0.00206 0.00254 -0.01340 -0.01126 1.91536 A28 1.94527 0.00138 0.00665 0.00165 0.00818 1.95345 A29 1.92440 0.00081 -0.00166 0.00716 0.00548 1.92988 A30 1.92549 0.00083 -0.00129 0.00638 0.00506 1.93055 A31 1.94524 0.00128 0.00027 0.00450 0.00476 1.95000 A32 1.87541 -0.00032 -0.00104 0.00137 0.00028 1.87569 A33 1.89506 -0.00127 0.00162 -0.00885 -0.00724 1.88782 A34 1.89649 -0.00145 0.00217 -0.01114 -0.00897 1.88753 D1 0.01614 -0.00010 -0.00290 0.00009 -0.00280 0.01334 D2 -3.13745 0.00007 -0.00120 0.00630 0.00511 -3.13235 D3 -3.11968 -0.00012 -0.00041 -0.00545 -0.00589 -3.12557 D4 0.00991 0.00006 0.00128 0.00076 0.00202 0.01193 D5 0.00874 -0.00015 0.00561 -0.01780 -0.01221 -0.00347 D6 -3.13676 -0.00004 0.00574 -0.01126 -0.00552 3.14090 D7 -3.13903 -0.00012 0.00296 -0.01181 -0.00888 3.13528 D8 -0.00134 -0.00000 0.00308 -0.00527 -0.00219 -0.00353 D9 3.06014 0.00137 0.02179 0.07802 0.09982 -3.12322 D10 -0.09390 0.00098 0.04024 0.00643 0.04665 -0.04725 D11 -0.07543 0.00134 0.02437 0.07220 0.09659 0.02115 D12 3.05370 0.00095 0.04282 0.00060 0.04342 3.09712 D13 -0.02551 0.00022 -0.00027 0.01206 0.01181 -0.01370 D14 3.12240 0.00013 0.00003 0.00554 0.00561 3.12801 D15 3.12809 0.00004 -0.00187 0.00579 0.00390 3.13199 D16 -0.00719 -0.00005 -0.00157 -0.00073 -0.00230 -0.00948 D17 0.01039 -0.00010 0.00070 -0.00684 -0.00611 0.00428 D18 -3.13455 -0.00006 -0.00090 -0.00137 -0.00224 -3.13679 D19 -3.13769 -0.00001 0.00040 -0.00016 0.00026 -3.13744 D20 0.00055 0.00003 -0.00120 0.00530 0.00413 0.00468 D21 -1.06075 -0.00024 0.00064 0.00087 0.00150 -1.05925 D22 1.00801 0.00039 -0.00251 0.01098 0.00848 1.01649 D23 3.11649 -0.00003 -0.00046 0.00423 0.00376 3.12025 D24 2.08724 -0.00032 0.00094 -0.00570 -0.00478 2.08247 D25 -2.12719 0.00030 -0.00222 0.00441 0.00221 -2.12498 D26 -0.01870 -0.00011 -0.00017 -0.00235 -0.00252 -0.02122 D27 0.01480 -0.00018 0.00206 -0.01120 -0.00912 0.00568 D28 -3.14046 0.00004 -0.00110 0.00487 0.00379 -3.13667 D29 -3.12342 -0.00023 0.00367 -0.01671 -0.01301 -3.13644 D30 0.00451 -0.00001 0.00051 -0.00064 -0.00011 0.00440 D31 -0.02395 0.00028 -0.00516 0.02317 0.01801 -0.00594 D32 3.12155 0.00016 -0.00526 0.01660 0.01132 3.13288 D33 3.13140 0.00005 -0.00197 0.00696 0.00502 3.13642 D34 -0.00628 -0.00006 -0.00207 0.00039 -0.00167 -0.00795 D35 -2.90409 -0.00678 -0.14728 -0.13408 -0.28132 3.09778 D36 0.25002 -0.00641 -0.16672 -0.06222 -0.22899 0.02103 D37 3.01580 0.00083 0.00763 0.02526 0.03351 3.04930 D38 -1.19402 0.00071 0.00631 0.02587 0.03181 -1.16221 D39 0.97022 -0.00060 0.00809 0.00905 0.01690 0.98712 Item Value Threshold Converged? Maximum Force 0.010937 0.000450 NO RMS Force 0.002250 0.000300 NO Maximum Displacement 0.611511 0.001800 NO RMS Displacement 0.147048 0.001200 NO Predicted change in Energy=-3.224964D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.232953 -0.442475 0.370923 2 6 0 -0.207679 -0.189262 -0.942405 3 6 0 -1.540370 -0.349568 -1.262406 4 6 0 -2.440632 -0.775168 -0.295317 5 6 0 -2.013328 -1.040925 1.010166 6 6 0 -0.693934 -0.875118 1.347036 7 6 0 1.608290 -0.242057 0.646490 8 16 0 2.348882 -0.498547 2.101284 9 6 0 4.091480 -0.136679 1.771758 10 1 0 0.498365 0.134498 -1.698803 11 6 0 -1.983738 -0.051602 -2.679497 12 1 0 -2.727694 -1.375945 1.749052 13 1 0 -0.363262 -1.072825 2.359745 14 1 0 2.252101 0.051177 -0.178545 15 1 0 4.600445 -0.201952 2.731313 16 1 0 4.502616 -0.873798 1.087099 17 1 0 4.175938 0.872431 1.379649 18 1 0 -3.482920 -0.901778 -0.558734 19 9 0 -1.737683 1.221559 -2.989489 20 9 0 -1.317626 -0.811097 -3.549095 21 9 0 -3.280503 -0.274269 -2.845224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408228 0.000000 3 C 2.412690 1.379915 0.000000 4 C 2.775359 2.397517 1.388117 0.000000 5 C 2.410923 2.792531 2.422033 1.399107 0.000000 6 C 1.413893 2.438931 2.793178 2.399639 1.371778 7 C 1.416918 2.413529 3.683681 4.191060 3.726469 8 S 2.733944 3.986942 5.144210 5.362804 4.529193 9 C 4.116319 5.084507 6.400719 6.881058 6.218228 10 H 2.164973 1.084184 2.140375 3.381563 3.876691 11 C 3.790985 2.488136 1.514433 2.533104 3.820111 12 H 3.396474 3.873324 3.395890 2.150066 1.080977 13 H 2.169844 3.421854 3.876682 3.384291 2.131924 14 H 2.150016 2.586854 3.964618 4.766365 4.560659 15 H 4.970340 6.050985 7.326745 7.685430 6.885362 16 H 4.350744 5.174394 6.504819 7.080219 6.518541 17 H 4.277106 5.072990 6.414820 7.021332 6.488795 18 H 3.857840 3.373735 2.138595 1.082489 2.154184 19 F 4.236129 2.919226 2.343115 3.426313 4.603483 20 F 4.231633 2.900602 2.343410 3.442310 4.617756 21 F 4.766159 3.615272 2.353518 2.730991 4.130076 6 7 8 9 10 6 C 0.000000 7 C 2.488326 0.000000 8 S 3.157440 1.652480 0.000000 9 C 4.860644 2.728289 1.810023 0.000000 10 H 3.423161 2.621856 4.273853 5.002880 0.000000 11 C 4.307521 4.899095 6.467397 7.531878 2.675300 12 H 2.132751 4.615420 5.163867 6.930904 4.957479 13 H 1.083518 2.740882 2.784299 4.589860 4.321092 14 H 3.444495 1.086813 2.347165 2.687431 2.322438 15 H 5.513603 3.647065 2.356786 1.088141 6.046998 16 H 5.203047 2.995055 2.409970 1.086801 4.981158 17 H 5.174036 2.893513 2.395511 1.085903 4.852417 18 H 3.378034 5.273350 6.422477 7.961664 4.268987 19 F 4.928582 5.153451 6.750908 7.648100 2.801337 20 F 4.936110 5.146623 6.742978 7.617397 2.759629 21 F 4.962500 6.007779 7.497215 8.699517 3.970040 11 12 13 14 15 11 C 0.000000 12 H 4.681816 0.000000 13 H 5.390992 2.460766 0.000000 14 H 4.920128 5.527266 3.813977 0.000000 15 H 8.523552 7.486302 5.053203 3.747808 0.000000 16 H 7.545597 7.277893 5.033489 2.742672 1.778873 17 H 7.434521 7.269923 5.034773 2.608366 1.778061 18 H 2.732761 2.474081 4.275400 5.826074 8.755281 19 F 1.333258 5.493717 5.980597 5.018923 8.655971 20 F 1.332943 5.511597 5.991135 4.984684 8.650904 21 F 1.326140 4.756749 6.019941 6.150350 9.654654 16 17 18 19 20 16 H 0.000000 17 H 1.800449 0.000000 18 H 8.153425 8.097114 0.000000 19 F 7.742766 7.360854 3.669194 0.000000 20 F 7.441333 7.570074 3.693098 2.149721 0.000000 21 F 8.740684 8.646559 2.379659 2.153742 2.153254 21 21 F 0.000000 Stoichiometry C9H8F3S(1+) Framework group C1[X(C9H8F3S)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900448 0.273109 0.005192 2 6 0 0.310037 -0.446412 -0.005765 3 6 0 1.511863 0.231658 -0.005375 4 6 0 1.526297 1.619690 -0.010671 5 6 0 0.330505 2.346039 -0.011292 6 6 0 -0.872382 1.686715 0.000110 7 6 0 -2.103124 -0.475795 0.024394 8 16 0 -3.631689 0.151976 0.015192 9 6 0 -4.700917 -1.307848 -0.027810 10 1 0 0.296976 -1.530507 -0.010639 11 6 0 2.794953 -0.572796 0.000752 12 1 0 0.360985 3.426550 -0.020071 13 1 0 -1.799084 2.248121 0.007815 14 1 0 -2.025280 -1.559069 -0.015856 15 1 0 -5.720536 -0.938444 0.061465 16 1 0 -4.581088 -1.830370 -0.973193 17 1 0 -4.465874 -1.944446 0.819941 18 1 0 2.474917 2.141115 -0.014838 19 9 0 2.864677 -1.335305 1.092218 20 9 0 2.846277 -1.382400 -1.056908 21 9 0 3.865190 0.209847 -0.025855 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6114298 0.3090134 0.2720083 Standard basis: def2TZVP (5D, 7F) There are 522 symmetry adapted cartesian basis functions of A symmetry. There are 457 symmetry adapted basis functions of A symmetry. 457 basis functions, 745 primitive gaussians, 522 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 871.4721829595 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14133 LenP2D= 33030. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 7.51D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Initial guess from the checkpoint file: "4-thionium_3cf3_3_1_m062x.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999985 0.005302 -0.000644 0.001151 Ang= 0.63 deg. ExpMin= 9.52D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -1045.23692731 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14133 LenP2D= 33030. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002124572 0.001358426 -0.000531348 2 6 0.001372419 0.000667657 0.001345101 3 6 -0.000098571 -0.000419107 -0.000594577 4 6 -0.000085444 0.000111965 0.000000965 5 6 -0.000709356 -0.000157937 -0.000593199 6 6 0.001811014 0.000928388 0.000355088 7 6 0.004560440 -0.006033768 0.001814322 8 16 -0.000868404 0.000696575 -0.001253661 9 6 -0.001808652 0.000826529 -0.000248916 10 1 -0.000211908 0.000308428 -0.000117986 11 6 -0.000519088 0.000005828 -0.000840569 12 1 0.000023064 0.000129399 0.000054171 13 1 -0.000296885 -0.000201263 -0.000117136 14 1 -0.000555650 0.002206011 -0.000543328 15 1 -0.001222666 -0.000166194 0.000113453 16 1 -0.000816042 -0.000295264 -0.000362303 17 1 0.000821652 0.000538437 -0.000503856 18 1 -0.000045206 0.000001580 0.000008314 19 9 0.000674491 0.000002488 0.000668592 20 9 0.000999264 -0.000184438 0.000428628 21 9 -0.000899901 -0.000323740 0.000918247 ------------------------------------------------------------------- Cartesian Forces: Max 0.006033768 RMS 0.001247788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003976034 RMS 0.000929336 Search for a local minimum. Step number 4 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -2.56D-03 DEPred=-3.22D-03 R= 7.95D-01 TightC=F SS= 1.41D+00 RLast= 4.11D-01 DXNew= 1.4270D+00 1.2318D+00 Trust test= 7.95D-01 RLast= 4.11D-01 DXMaxT set to 1.23D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00398 0.00632 0.00991 0.01386 0.01418 Eigenvalues --- 0.01691 0.02014 0.02052 0.02064 0.02077 Eigenvalues --- 0.02135 0.02145 0.02164 0.03113 0.10068 Eigenvalues --- 0.10522 0.10715 0.11043 0.15355 0.15930 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16043 Eigenvalues --- 0.16845 0.21987 0.22048 0.23490 0.23796 Eigenvalues --- 0.24884 0.24980 0.25000 0.25000 0.25550 Eigenvalues --- 0.26507 0.28555 0.29847 0.34316 0.34655 Eigenvalues --- 0.34693 0.34729 0.35487 0.35538 0.35679 Eigenvalues --- 0.35738 0.36353 0.38970 0.41271 0.41888 Eigenvalues --- 0.44850 0.45351 0.46292 0.47070 0.58898 Eigenvalues --- 0.59042 0.59106 RFO step: Lambda=-8.50453759D-04 EMin= 3.97573640D-03 Quartic linear search produced a step of -0.09219. Iteration 1 RMS(Cart)= 0.02255542 RMS(Int)= 0.00097156 Iteration 2 RMS(Cart)= 0.00135382 RMS(Int)= 0.00059609 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00059609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66117 -0.00162 0.00069 -0.00528 -0.00460 2.65657 R2 2.67187 -0.00071 0.00055 -0.00313 -0.00257 2.66930 R3 2.67759 -0.00040 -0.00187 -0.00183 -0.00370 2.67389 R4 2.60766 0.00008 -0.00052 -0.00061 -0.00114 2.60652 R5 2.04881 0.00004 -0.00001 0.00022 0.00021 2.04902 R6 2.62316 -0.00021 0.00007 -0.00081 -0.00074 2.62242 R7 2.86186 -0.00127 -0.00043 -0.00350 -0.00393 2.85793 R8 2.64393 -0.00041 0.00004 -0.00052 -0.00047 2.64346 R9 2.04561 0.00004 0.00002 -0.00004 -0.00001 2.04560 R10 2.59228 0.00064 -0.00016 0.00013 -0.00002 2.59226 R11 2.04275 -0.00002 -0.00002 -0.00016 -0.00017 2.04258 R12 2.04755 -0.00016 -0.00023 0.00028 0.00005 2.04760 R13 3.12273 -0.00397 0.00263 -0.01502 -0.01239 3.11035 R14 2.05378 0.00068 0.00028 0.00091 0.00120 2.05498 R15 3.42045 -0.00256 -0.00052 -0.00607 -0.00658 3.41386 R16 2.05629 -0.00046 -0.00001 -0.00147 -0.00148 2.05481 R17 2.05376 0.00012 0.00020 -0.00017 0.00004 2.05379 R18 2.05206 0.00074 -0.00014 0.00226 0.00212 2.05418 R19 2.51949 -0.00003 -0.00013 0.00017 0.00004 2.51953 R20 2.51890 0.00033 -0.00012 0.00061 0.00049 2.51939 R21 2.50604 0.00082 0.00012 0.00029 0.00041 2.50646 A1 2.08719 0.00074 0.00006 0.00447 0.00450 2.09169 A2 2.04841 -0.00033 -0.00080 -0.00016 -0.00096 2.04745 A3 2.14758 -0.00041 0.00074 -0.00430 -0.00355 2.14404 A4 2.09159 -0.00043 -0.00019 -0.00285 -0.00308 2.08852 A5 2.09506 0.00047 0.00015 0.00269 0.00283 2.09790 A6 2.09652 -0.00004 0.00004 0.00020 0.00024 2.09676 A7 2.09487 0.00041 0.00014 0.00150 0.00162 2.09649 A8 2.06790 -0.00017 0.00014 -0.00173 -0.00158 2.06632 A9 2.12042 -0.00024 -0.00029 0.00023 -0.00004 2.12037 A10 2.10625 -0.00030 0.00013 -0.00057 -0.00046 2.10580 A11 2.08379 0.00016 -0.00015 0.00022 0.00008 2.08387 A12 2.09314 0.00013 0.00002 0.00035 0.00038 2.09352 A13 2.09431 -0.00015 0.00005 -0.00061 -0.00056 2.09375 A14 2.08844 0.00012 -0.00002 0.00102 0.00100 2.08944 A15 2.10043 0.00003 -0.00004 -0.00041 -0.00044 2.09999 A16 2.09206 -0.00027 -0.00022 -0.00170 -0.00193 2.09013 A17 2.09558 0.00044 0.00006 0.00217 0.00223 2.09781 A18 2.09555 -0.00017 0.00016 -0.00046 -0.00031 2.09524 A19 2.19479 -0.00110 -0.00091 -0.00161 -0.00584 2.18895 A20 2.05502 -0.00016 -0.00096 0.00323 -0.00106 2.05397 A21 2.03164 0.00140 0.00202 0.00647 0.00515 2.03680 A22 1.81333 -0.00398 -0.00444 -0.00704 -0.01148 1.80186 A23 1.85228 -0.00173 -0.00427 -0.00288 -0.00717 1.84511 A24 1.92123 -0.00139 0.00460 -0.01788 -0.01330 1.90793 A25 1.90329 0.00176 -0.00107 0.01209 0.01105 1.91435 A26 1.91548 0.00096 0.00026 0.00437 0.00455 1.92003 A27 1.91536 0.00037 0.00104 0.00131 0.00239 1.91775 A28 1.95345 -0.00005 -0.00075 0.00271 0.00198 1.95543 A29 1.92988 -0.00112 -0.00050 -0.00185 -0.00235 1.92753 A30 1.93055 -0.00111 -0.00047 -0.00174 -0.00220 1.92835 A31 1.95000 -0.00111 -0.00044 -0.00263 -0.00307 1.94693 A32 1.87569 0.00070 -0.00003 0.00000 -0.00003 1.87567 A33 1.88782 0.00132 0.00067 0.00285 0.00352 1.89134 A34 1.88753 0.00149 0.00083 0.00365 0.00448 1.89200 D1 0.01334 -0.00040 0.00026 -0.01671 -0.01645 -0.00311 D2 -3.13235 -0.00018 -0.00047 -0.00598 -0.00646 -3.13880 D3 -3.12557 -0.00037 0.00054 -0.01590 -0.01535 -3.14092 D4 0.01193 -0.00015 -0.00019 -0.00518 -0.00536 0.00656 D5 -0.00347 0.00019 0.00113 0.00437 0.00551 0.00204 D6 3.14090 0.00004 0.00051 0.00017 0.00069 3.14159 D7 3.13528 0.00016 0.00082 0.00353 0.00436 3.13964 D8 -0.00353 0.00001 0.00020 -0.00067 -0.00046 -0.00400 D9 -3.12322 -0.00134 -0.00920 -0.05174 -0.06079 3.09917 D10 -0.04725 0.00144 -0.00430 0.10203 0.09758 0.05033 D11 0.02115 -0.00131 -0.00890 -0.05092 -0.05967 -0.03852 D12 3.09712 0.00147 -0.00400 0.10285 0.09869 -3.08737 D13 -0.01370 0.00035 -0.00109 0.01737 0.01627 0.00257 D14 3.12801 0.00031 -0.00052 0.01348 0.01294 3.14095 D15 3.13199 0.00013 -0.00036 0.00663 0.00628 3.13827 D16 -0.00948 0.00009 0.00021 0.00274 0.00295 -0.00653 D17 0.00428 -0.00010 0.00056 -0.00580 -0.00525 -0.00097 D18 -3.13679 -0.00010 0.00021 -0.00486 -0.00466 -3.14146 D19 -3.13744 -0.00006 -0.00002 -0.00178 -0.00182 -3.13925 D20 0.00468 -0.00007 -0.00038 -0.00085 -0.00123 0.00344 D21 -1.05925 0.00024 -0.00014 -0.00030 -0.00044 -1.05969 D22 1.01649 -0.00032 -0.00078 -0.00258 -0.00336 1.01313 D23 3.12025 0.00008 -0.00035 -0.00090 -0.00124 3.11901 D24 2.08247 0.00020 0.00044 -0.00425 -0.00381 2.07865 D25 -2.12498 -0.00035 -0.00020 -0.00653 -0.00673 -2.13171 D26 -0.02122 0.00004 0.00023 -0.00485 -0.00462 -0.02584 D27 0.00568 -0.00011 0.00084 -0.00663 -0.00579 -0.00011 D28 -3.13667 -0.00005 -0.00035 -0.00088 -0.00123 -3.13790 D29 -3.13644 -0.00010 0.00120 -0.00757 -0.00638 3.14037 D30 0.00440 -0.00004 0.00001 -0.00182 -0.00181 0.00258 D31 -0.00594 0.00005 -0.00166 0.00715 0.00550 -0.00044 D32 3.13288 0.00020 -0.00104 0.01135 0.01032 -3.13999 D33 3.13642 -0.00000 -0.00046 0.00137 0.00091 3.13733 D34 -0.00795 0.00015 0.00015 0.00557 0.00573 -0.00222 D35 3.09778 0.00182 0.02593 0.02819 0.05418 -3.13122 D36 0.02103 -0.00087 0.02111 -0.12364 -0.10259 -0.08156 D37 3.04930 0.00037 -0.00309 0.01707 0.01388 3.06318 D38 -1.16221 -0.00022 -0.00293 0.01115 0.00831 -1.15390 D39 0.98712 -0.00002 -0.00156 0.01090 0.00936 0.99648 Item Value Threshold Converged? Maximum Force 0.003976 0.000450 NO RMS Force 0.000929 0.000300 NO Maximum Displacement 0.109006 0.001800 NO RMS Displacement 0.022775 0.001200 NO Predicted change in Energy=-4.692091D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.240618 -0.470773 0.362664 2 6 0 -0.200196 -0.198857 -0.944243 3 6 0 -1.534565 -0.348816 -1.259639 4 6 0 -2.436972 -0.763112 -0.290206 5 6 0 -2.008626 -1.034308 1.013551 6 6 0 -0.684811 -0.891379 1.343441 7 6 0 1.619221 -0.299740 0.631574 8 16 0 2.337743 -0.505654 2.097995 9 6 0 4.071796 -0.122587 1.766486 10 1 0 0.505636 0.121864 -1.702291 11 6 0 -1.977446 -0.047655 -2.673982 12 1 0 -2.723934 -1.359401 1.755820 13 1 0 -0.351255 -1.102504 2.352518 14 1 0 2.247774 0.076851 -0.171943 15 1 0 4.572871 -0.167515 2.730464 16 1 0 4.484294 -0.873330 1.097598 17 1 0 4.152951 0.879895 1.354093 18 1 0 -3.481476 -0.877062 -0.550581 19 9 0 -1.720839 1.224065 -2.981403 20 9 0 -1.314573 -0.811049 -3.543036 21 9 0 -3.276512 -0.262332 -2.833880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405796 0.000000 3 C 2.407907 1.379313 0.000000 4 C 2.771495 2.397772 1.387724 0.000000 5 C 2.408386 2.793091 2.421162 1.398860 0.000000 6 C 1.412533 2.438839 2.791502 2.399025 1.371767 7 C 1.414960 2.409078 3.677698 4.185342 3.721125 8 S 2.722228 3.973723 5.127677 5.344875 4.510701 9 C 4.095104 5.060018 6.374943 6.855969 6.194327 10 H 2.164600 1.084296 2.140070 3.381731 3.877377 11 C 3.784185 2.484648 1.512351 2.530894 3.817375 12 H 3.393981 3.873817 3.395420 2.150379 1.080886 13 H 2.170003 3.421700 3.875042 3.383696 2.131752 14 H 2.148109 2.581670 3.958581 4.760920 4.555987 15 H 4.946399 6.023838 7.297573 7.656180 6.856766 16 H 4.325617 5.154461 6.485240 7.059891 6.495459 17 H 4.256006 5.039439 6.378806 6.987866 6.461051 18 H 3.853968 3.373682 2.138287 1.082483 2.154187 19 F 4.231144 2.913260 2.339471 3.421148 4.598122 20 F 4.217689 2.893154 2.340076 3.441363 4.614546 21 F 4.757263 3.610884 2.349488 2.725048 4.123858 6 7 8 9 10 6 C 0.000000 7 C 2.483013 0.000000 8 S 3.139103 1.645924 0.000000 9 C 4.836871 2.708234 1.806538 0.000000 10 H 3.423494 2.620066 4.265275 4.980930 0.000000 11 C 4.303773 4.891447 6.449991 7.504445 2.671819 12 H 2.132399 4.609751 5.144564 6.907371 4.958105 13 H 1.083545 2.736577 2.766174 4.568047 4.321437 14 H 3.440045 1.087446 2.345214 2.669146 2.319274 15 H 5.485530 3.625862 2.347372 1.087359 6.022911 16 H 5.174979 2.958855 2.396594 1.086821 4.965834 17 H 5.151841 2.886756 2.401690 1.087025 4.818610 18 H 3.377700 5.267628 6.404390 7.936621 4.268648 19 F 4.924706 5.150882 6.727875 7.609898 2.794310 20 F 4.927546 5.127958 6.727102 7.594601 2.751696 21 F 4.956070 5.998248 7.476795 8.670671 3.966453 11 12 13 14 15 11 C 0.000000 12 H 4.679857 0.000000 13 H 5.387291 2.460011 0.000000 14 H 4.912044 5.522406 3.810345 0.000000 15 H 8.492883 7.457472 5.026337 3.726897 0.000000 16 H 7.527325 7.254521 5.000987 2.741642 1.781088 17 H 7.393747 7.243437 5.021416 2.569702 1.779831 18 H 2.731090 2.475077 4.275172 5.820449 8.725894 19 F 1.333277 5.488331 5.978244 4.995904 8.612359 20 F 1.333201 5.510432 5.980843 4.984270 8.627453 21 F 1.326359 4.751236 6.013464 6.141554 9.622045 16 17 18 19 20 16 H 0.000000 17 H 1.802603 0.000000 18 H 8.134494 8.062205 0.000000 19 F 7.716281 7.308652 3.663806 0.000000 20 F 7.427396 7.532262 3.695215 2.149924 0.000000 21 F 8.721236 8.604692 2.373469 2.156677 2.157128 21 21 F 0.000000 Stoichiometry C9H8F3S(1+) Framework group C1[X(C9H8F3S)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900112 0.269568 -0.019955 2 6 0 0.307873 -0.449459 -0.014119 3 6 0 1.507437 0.231309 -0.003844 4 6 0 1.520589 1.618950 0.003783 5 6 0 0.324031 2.343549 0.000011 6 6 0 -0.877562 1.681895 -0.011459 7 6 0 -2.100976 -0.478726 -0.029614 8 16 0 -3.619607 0.154080 0.019219 9 6 0 -4.678519 -1.309419 -0.002112 10 1 0 0.297316 -1.533666 -0.023198 11 6 0 2.789494 -0.570869 0.003074 12 1 0 0.351971 3.424071 0.002598 13 1 0 -1.805232 2.241789 -0.015897 14 1 0 -2.021442 -1.562280 0.016481 15 1 0 -5.694702 -0.939400 0.111054 16 1 0 -4.571643 -1.816591 -0.957378 17 1 0 -4.425567 -1.956594 0.833833 18 1 0 2.468670 2.141298 0.011689 19 9 0 2.852376 -1.338777 1.091187 20 9 0 2.841975 -1.375829 -1.058392 21 9 0 3.856850 0.216307 -0.015160 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6134941 0.3108959 0.2735293 Standard basis: def2TZVP (5D, 7F) There are 522 symmetry adapted cartesian basis functions of A symmetry. There are 457 symmetry adapted basis functions of A symmetry. 457 basis functions, 745 primitive gaussians, 522 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 872.9187947360 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14145 LenP2D= 33071. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 7.48D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Initial guess from the checkpoint file: "4-thionium_3cf3_3_1_m062x.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000697 0.000059 -0.000342 Ang= -0.09 deg. ExpMin= 9.52D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -1045.23691955 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0030 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14145 LenP2D= 33071. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001137271 -0.001354138 -0.000916127 2 6 0.000777706 -0.000550815 0.000267620 3 6 -0.000505582 0.000260523 -0.000160721 4 6 -0.000176116 -0.000088442 0.000050038 5 6 -0.000713417 -0.000118412 -0.000183466 6 6 0.000689968 -0.000551011 0.000036580 7 6 0.000548883 0.007364697 0.002243938 8 16 0.001563603 -0.002096242 0.000230177 9 6 -0.001027998 0.000260186 0.000397732 10 1 -0.000156444 0.000053735 0.000012455 11 6 -0.000226590 0.000080025 -0.000111735 12 1 -0.000117552 0.000182228 0.000052830 13 1 -0.000264616 -0.000102102 -0.000179596 14 1 0.000440244 -0.003157467 -0.001418607 15 1 0.000107296 -0.000105913 0.000031788 16 1 0.000277119 0.000171754 -0.000052563 17 1 0.000162655 -0.000161408 -0.000148425 18 1 -0.000000608 -0.000051476 0.000020045 19 9 0.000033439 0.000024775 0.000016009 20 9 0.000038705 -0.000021199 0.000068173 21 9 -0.000313424 -0.000039300 -0.000256145 ------------------------------------------------------------------- Cartesian Forces: Max 0.007364697 RMS 0.001176793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002534542 RMS 0.000595135 Search for a local minimum. Step number 5 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= 7.76D-06 DEPred=-4.69D-04 R=-1.65D-02 Trust test=-1.65D-02 RLast= 2.07D-01 DXMaxT set to 6.16D-01 ITU= -1 1 1 1 0 Eigenvalues --- 0.00397 0.00630 0.01001 0.01411 0.01687 Eigenvalues --- 0.01936 0.02023 0.02056 0.02069 0.02130 Eigenvalues --- 0.02135 0.02161 0.02676 0.03747 0.10094 Eigenvalues --- 0.10500 0.10757 0.11082 0.15266 0.15513 Eigenvalues --- 0.15996 0.16000 0.16000 0.16003 0.16033 Eigenvalues --- 0.16874 0.21972 0.22036 0.23483 0.23753 Eigenvalues --- 0.24868 0.24955 0.25000 0.25004 0.25534 Eigenvalues --- 0.26526 0.28270 0.29766 0.34265 0.34579 Eigenvalues --- 0.34688 0.34719 0.35487 0.35538 0.35680 Eigenvalues --- 0.35741 0.36573 0.37809 0.41264 0.41916 Eigenvalues --- 0.44852 0.45235 0.46246 0.47137 0.58888 Eigenvalues --- 0.59038 0.59078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-5.57861304D-04. DidBck=T Rises=T En-DIIS coefs: 0.49788 0.50212 Iteration 1 RMS(Cart)= 0.01511069 RMS(Int)= 0.00031320 Iteration 2 RMS(Cart)= 0.00051963 RMS(Int)= 0.00009521 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00009521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65657 0.00028 0.00231 -0.00174 0.00057 2.65714 R2 2.66930 0.00041 0.00129 -0.00054 0.00075 2.67005 R3 2.67389 0.00253 0.00186 0.00320 0.00506 2.67895 R4 2.60652 0.00110 0.00057 0.00127 0.00185 2.60837 R5 2.04902 -0.00009 -0.00011 -0.00006 -0.00017 2.04886 R6 2.62242 0.00004 0.00037 -0.00013 0.00024 2.62266 R7 2.85793 0.00041 0.00198 -0.00145 0.00053 2.85846 R8 2.64346 -0.00009 0.00023 -0.00053 -0.00029 2.64317 R9 2.04560 0.00000 0.00001 0.00006 0.00007 2.04566 R10 2.59226 0.00090 0.00001 0.00171 0.00172 2.59398 R11 2.04258 0.00006 0.00009 0.00005 0.00014 2.04272 R12 2.04760 -0.00023 -0.00003 -0.00049 -0.00051 2.04709 R13 3.11035 0.00113 0.00622 -0.00413 0.00209 3.11243 R14 2.05498 0.00021 -0.00060 0.00127 0.00067 2.05564 R15 3.41386 -0.00047 0.00331 -0.00550 -0.00220 3.41167 R16 2.05481 0.00008 0.00074 -0.00056 0.00018 2.05499 R17 2.05379 0.00002 -0.00002 0.00019 0.00017 2.05397 R18 2.05418 -0.00008 -0.00106 0.00103 -0.00003 2.05415 R19 2.51953 0.00003 -0.00002 0.00001 -0.00001 2.51952 R20 2.51939 -0.00001 -0.00024 0.00028 0.00004 2.51942 R21 2.50646 0.00034 -0.00021 0.00097 0.00076 2.50722 A1 2.09169 -0.00058 -0.00226 0.00040 -0.00185 2.08984 A2 2.04745 0.00006 0.00048 -0.00039 0.00009 2.04754 A3 2.14404 0.00051 0.00178 -0.00000 0.00177 2.14581 A4 2.08852 0.00035 0.00155 -0.00035 0.00122 2.08973 A5 2.09790 -0.00006 -0.00142 0.00133 -0.00009 2.09780 A6 2.09676 -0.00029 -0.00012 -0.00099 -0.00111 2.09564 A7 2.09649 -0.00006 -0.00081 0.00070 -0.00010 2.09639 A8 2.06632 0.00018 0.00079 -0.00004 0.00075 2.06707 A9 2.12037 -0.00012 0.00002 -0.00066 -0.00065 2.11973 A10 2.10580 -0.00009 0.00023 -0.00075 -0.00051 2.10528 A11 2.08387 0.00007 -0.00004 0.00055 0.00051 2.08438 A12 2.09352 0.00001 -0.00019 0.00020 0.00001 2.09353 A13 2.09375 0.00014 0.00028 0.00008 0.00037 2.09412 A14 2.08944 -0.00013 -0.00050 -0.00005 -0.00055 2.08889 A15 2.09999 -0.00000 0.00022 -0.00004 0.00019 2.10018 A16 2.09013 0.00024 0.00097 -0.00009 0.00088 2.09101 A17 2.09781 0.00011 -0.00112 0.00172 0.00060 2.09841 A18 2.09524 -0.00035 0.00015 -0.00163 -0.00148 2.09376 A19 2.18895 0.00061 0.00293 -0.00124 0.00221 2.19115 A20 2.05397 -0.00065 0.00053 -0.00259 -0.00155 2.05241 A21 2.03680 0.00031 -0.00259 0.00490 0.00282 2.03962 A22 1.80186 0.00055 0.00576 -0.00601 -0.00024 1.80161 A23 1.84511 0.00001 0.00360 -0.00489 -0.00128 1.84383 A24 1.90793 0.00038 0.00668 -0.00423 0.00245 1.91038 A25 1.91435 0.00020 -0.00555 0.00671 0.00115 1.91550 A26 1.92003 -0.00021 -0.00228 0.00160 -0.00065 1.91938 A27 1.91775 0.00000 -0.00120 0.00156 0.00035 1.91810 A28 1.95543 -0.00036 -0.00100 -0.00095 -0.00196 1.95347 A29 1.92753 -0.00010 0.00118 -0.00275 -0.00157 1.92596 A30 1.92835 -0.00023 0.00111 -0.00283 -0.00173 1.92662 A31 1.94693 0.00044 0.00154 -0.00084 0.00071 1.94764 A32 1.87567 0.00005 0.00001 0.00043 0.00044 1.87611 A33 1.89134 -0.00008 -0.00177 0.00285 0.00108 1.89242 A34 1.89200 -0.00009 -0.00225 0.00340 0.00115 1.89315 D1 -0.00311 0.00023 0.00826 -0.00463 0.00363 0.00052 D2 -3.13880 0.00005 0.00324 -0.00311 0.00013 -3.13867 D3 -3.14092 0.00012 0.00771 -0.00647 0.00124 -3.13969 D4 0.00656 -0.00007 0.00269 -0.00495 -0.00226 0.00431 D5 0.00204 -0.00021 -0.00277 -0.00001 -0.00278 -0.00074 D6 3.14159 -0.00011 -0.00035 -0.00133 -0.00167 3.13992 D7 3.13964 -0.00009 -0.00219 0.00193 -0.00026 3.13938 D8 -0.00400 0.00000 0.00023 0.00062 0.00085 -0.00314 D9 3.09917 0.00160 0.03052 0.00672 0.03717 3.13634 D10 0.05033 -0.00196 -0.04900 -0.00776 -0.05668 -0.00635 D11 -0.03852 0.00148 0.02996 0.00482 0.03471 -0.00381 D12 -3.08737 -0.00207 -0.04956 -0.00966 -0.05914 3.13668 D13 0.00257 -0.00013 -0.00817 0.00572 -0.00244 0.00013 D14 3.14095 -0.00011 -0.00650 0.00482 -0.00167 3.13928 D15 3.13827 0.00005 -0.00315 0.00421 0.00105 3.13932 D16 -0.00653 0.00007 -0.00148 0.00330 0.00182 -0.00471 D17 -0.00097 0.00002 0.00263 -0.00223 0.00040 -0.00056 D18 -3.14146 0.00001 0.00234 -0.00229 0.00006 -3.14140 D19 -3.13925 -0.00000 0.00091 -0.00130 -0.00039 -3.13964 D20 0.00344 -0.00000 0.00062 -0.00136 -0.00074 0.00271 D21 -1.05969 0.00007 0.00022 -0.00176 -0.00154 -1.06123 D22 1.01313 -0.00008 0.00169 -0.00475 -0.00306 1.01007 D23 3.11901 -0.00005 0.00062 -0.00293 -0.00231 3.11670 D24 2.07865 0.00008 0.00192 -0.00267 -0.00076 2.07789 D25 -2.13171 -0.00006 0.00338 -0.00566 -0.00228 -2.13400 D26 -0.02584 -0.00004 0.00232 -0.00385 -0.00153 -0.02736 D27 -0.00011 0.00000 0.00291 -0.00246 0.00045 0.00034 D28 -3.13790 -0.00007 0.00062 -0.00233 -0.00172 -3.13962 D29 3.14037 0.00000 0.00320 -0.00241 0.00080 3.14117 D30 0.00258 -0.00007 0.00091 -0.00228 -0.00137 0.00121 D31 -0.00044 0.00010 -0.00276 0.00352 0.00075 0.00031 D32 -3.13999 -0.00000 -0.00518 0.00483 -0.00036 -3.14035 D33 3.13733 0.00017 -0.00046 0.00339 0.00293 3.14026 D34 -0.00222 0.00007 -0.00288 0.00470 0.00182 -0.00040 D35 -3.13122 -0.00119 -0.02721 0.00417 -0.02319 3.12877 D36 -0.08156 0.00229 0.05151 0.01817 0.06983 -0.01173 D37 3.06318 0.00005 -0.00697 0.00701 0.00007 3.06325 D38 -1.15390 0.00001 -0.00417 0.00405 -0.00015 -1.15405 D39 0.99648 -0.00006 -0.00470 0.00446 -0.00023 0.99625 Item Value Threshold Converged? Maximum Force 0.002535 0.000450 NO RMS Force 0.000595 0.000300 NO Maximum Displacement 0.058476 0.001800 NO RMS Displacement 0.015005 0.001200 NO Predicted change in Energy=-2.835662D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236681 -0.452478 0.369437 2 6 0 -0.202858 -0.188432 -0.939838 3 6 0 -1.535979 -0.348533 -1.259774 4 6 0 -2.438603 -0.768310 -0.292722 5 6 0 -2.012031 -1.034223 1.012537 6 6 0 -0.689639 -0.880160 1.346875 7 6 0 1.615693 -0.269011 0.642129 8 16 0 2.344033 -0.511218 2.099372 9 6 0 4.076352 -0.129283 1.763838 10 1 0 0.502061 0.137507 -1.696383 11 6 0 -1.977229 -0.053374 -2.676188 12 1 0 -2.727744 -1.362153 1.753274 13 1 0 -0.359423 -1.087312 2.357581 14 1 0 2.252090 0.058564 -0.177017 15 1 0 4.583091 -0.198459 2.723520 16 1 0 4.482720 -0.865780 1.075498 17 1 0 4.160595 0.881517 1.372977 18 1 0 -3.481529 -0.890367 -0.555884 19 9 0 -1.729964 1.220356 -2.982920 20 9 0 -1.302593 -0.811946 -3.540427 21 9 0 -3.274024 -0.280304 -2.840885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406100 0.000000 3 C 2.409866 1.380290 0.000000 4 C 2.774049 2.398661 1.387852 0.000000 5 C 2.410127 2.792891 2.420784 1.398705 0.000000 6 C 1.412928 2.438135 2.791690 2.399929 1.372675 7 C 1.417638 2.411690 3.681929 4.190533 3.726008 8 S 2.727098 3.978398 5.134669 5.353674 4.519961 9 C 4.097790 5.062115 6.378758 6.861664 6.200950 10 H 2.164745 1.084208 2.140203 3.382052 3.877094 11 C 3.786358 2.486270 1.512630 2.530793 3.817063 12 H 3.395634 3.873696 3.395024 2.149965 1.080959 13 H 2.170501 3.421326 3.874963 3.383616 2.131449 14 H 2.149802 2.582571 3.960752 4.764421 4.559820 15 H 4.949496 6.027073 7.302887 7.663330 6.864517 16 H 4.324141 5.145389 6.476556 7.055937 6.497241 17 H 4.264240 5.053082 6.394948 7.003278 6.473121 18 H 3.856559 3.374880 2.138740 1.082519 2.154081 19 F 4.231354 2.913918 2.338434 3.419668 4.596343 20 F 4.217300 2.891582 2.338932 3.440932 4.613263 21 F 4.760342 3.613097 2.350610 2.725658 4.124303 6 7 8 9 10 6 C 0.000000 7 C 2.486911 0.000000 8 S 3.147307 1.647028 0.000000 9 C 4.842762 2.707876 1.805377 0.000000 10 H 3.423042 2.621846 4.268661 4.981954 0.000000 11 C 4.304241 4.895592 6.456695 7.507692 2.672701 12 H 2.133388 4.614656 5.154299 6.914897 4.957898 13 H 1.083274 2.741072 2.776191 4.576729 4.321685 14 H 3.443432 1.087799 2.348416 2.670232 2.318902 15 H 5.491953 3.625274 2.345369 1.087455 6.025216 16 H 5.179494 2.960369 2.397502 1.086912 4.953338 17 H 5.160326 2.886932 2.401512 1.087008 4.833156 18 H 3.378645 5.272855 6.413370 7.942413 4.269222 19 F 4.923572 5.152924 6.739844 7.620141 2.794579 20 F 4.926062 5.128836 6.722772 7.585137 2.749315 21 F 4.957438 6.003403 7.484786 8.674924 3.967778 11 12 13 14 15 11 C 0.000000 12 H 4.679349 0.000000 13 H 5.387500 2.459607 0.000000 14 H 4.913809 5.526591 3.815393 0.000000 15 H 8.497981 7.466181 5.035118 3.729979 0.000000 16 H 7.514392 7.259240 5.013898 2.720095 1.780834 17 H 7.412330 7.254508 5.027554 2.592706 1.780117 18 H 2.731148 2.474467 4.274881 5.823950 8.733345 19 F 1.333271 5.486023 5.977011 5.007954 8.627349 20 F 1.333220 5.509724 5.979289 4.970522 8.617115 21 F 1.326763 4.751327 6.014167 6.144018 9.628268 16 17 18 19 20 16 H 0.000000 17 H 1.801474 0.000000 18 H 8.129654 8.078499 0.000000 19 F 7.708448 7.333985 3.662463 0.000000 20 F 7.401318 7.540277 3.696135 2.150282 0.000000 21 F 8.709071 8.624385 2.374124 2.157840 2.158366 21 21 F 0.000000 Stoichiometry C9H8F3S(1+) Framework group C1[X(C9H8F3S)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900065 0.271734 -0.001437 2 6 0 0.307849 -0.448030 -0.001636 3 6 0 1.509460 0.231185 -0.002635 4 6 0 1.524879 1.618951 -0.003286 5 6 0 0.329242 2.344779 -0.003619 6 6 0 -0.874157 1.684424 -0.002898 7 6 0 -2.103660 -0.477294 0.002003 8 16 0 -3.624623 0.154616 0.009894 9 6 0 -4.680375 -1.309733 -0.011431 10 1 0 0.296604 -1.532179 -0.003259 11 6 0 2.791008 -0.572354 0.000251 12 1 0 0.358968 3.425327 -0.005978 13 1 0 -1.799958 2.246894 -0.004326 14 1 0 -2.022106 -1.562025 -0.001839 15 1 0 -5.698760 -0.938298 0.075090 16 1 0 -4.554955 -1.832763 -0.955934 17 1 0 -4.444730 -1.944864 0.838667 18 1 0 2.473594 2.140282 -0.004251 19 9 0 2.859196 -1.332449 1.093511 20 9 0 2.832122 -1.384881 -1.055962 21 9 0 3.859819 0.213086 -0.031811 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6117919 0.3105167 0.2731824 Standard basis: def2TZVP (5D, 7F) There are 522 symmetry adapted cartesian basis functions of A symmetry. There are 457 symmetry adapted basis functions of A symmetry. 457 basis functions, 745 primitive gaussians, 522 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 872.5212355882 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14144 LenP2D= 33064. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 7.49D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Initial guess from the checkpoint file: "4-thionium_3cf3_3_1_m062x.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.001012 -0.000150 0.000271 Ang= 0.12 deg. ExpMin= 9.52D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -1045.23719642 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14144 LenP2D= 33064. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000440856 0.000252472 -0.000160726 2 6 0.000249585 -0.000169616 0.000187951 3 6 -0.000138667 -0.000100861 0.000221962 4 6 0.000062819 0.000055110 0.000016353 5 6 -0.000002416 -0.000075121 -0.000060674 6 6 0.000253802 0.000065518 -0.000010716 7 6 0.000379452 -0.000367763 0.000304335 8 16 0.000108436 0.000135832 -0.000353152 9 6 -0.000423718 0.000093446 0.000334318 10 1 -0.000100869 0.000090380 -0.000026699 11 6 0.000166500 0.000014476 0.000453392 12 1 0.000027890 0.000043207 0.000046700 13 1 -0.000102706 -0.000018846 0.000010852 14 1 -0.000262768 -0.000015031 -0.000137221 15 1 0.000178598 -0.000022605 -0.000045957 16 1 0.000153066 0.000053633 -0.000028508 17 1 0.000035765 -0.000117480 -0.000001068 18 1 0.000033750 -0.000018302 0.000003051 19 9 -0.000238727 -0.000047283 -0.000253796 20 9 -0.000247897 0.000050790 -0.000197716 21 9 0.000308962 0.000098044 -0.000302680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453392 RMS 0.000189375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000643109 RMS 0.000152998 Search for a local minimum. Step number 6 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -2.77D-04 DEPred=-2.84D-04 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 1.0359D+00 3.6613D-01 Trust test= 9.76D-01 RLast= 1.22D-01 DXMaxT set to 6.16D-01 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.00396 0.00629 0.01004 0.01412 0.01688 Eigenvalues --- 0.01997 0.02036 0.02064 0.02070 0.02134 Eigenvalues --- 0.02135 0.02159 0.02738 0.04124 0.10077 Eigenvalues --- 0.10497 0.10758 0.11161 0.14898 0.15720 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16079 Eigenvalues --- 0.16885 0.21959 0.22025 0.23492 0.23788 Eigenvalues --- 0.24887 0.24990 0.25000 0.25016 0.25667 Eigenvalues --- 0.26580 0.28781 0.30263 0.34341 0.34641 Eigenvalues --- 0.34692 0.34740 0.35488 0.35539 0.35680 Eigenvalues --- 0.35738 0.36599 0.38147 0.41282 0.41905 Eigenvalues --- 0.44858 0.45203 0.46268 0.47217 0.58973 Eigenvalues --- 0.59043 0.59192 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.32242833D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.12476 -0.05027 -0.07449 Iteration 1 RMS(Cart)= 0.00497099 RMS(Int)= 0.00002366 Iteration 2 RMS(Cart)= 0.00002078 RMS(Int)= 0.00001830 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65714 -0.00013 -0.00027 -0.00002 -0.00029 2.65686 R2 2.67005 -0.00014 -0.00010 -0.00022 -0.00032 2.66973 R3 2.67895 0.00014 0.00036 0.00034 0.00069 2.67964 R4 2.60837 0.00006 0.00015 0.00008 0.00022 2.60860 R5 2.04886 -0.00002 -0.00000 -0.00006 -0.00006 2.04880 R6 2.62266 -0.00005 -0.00003 -0.00002 -0.00005 2.62261 R7 2.85846 0.00031 -0.00023 0.00132 0.00110 2.85955 R8 2.64317 0.00000 -0.00007 0.00005 -0.00002 2.64315 R9 2.04566 -0.00003 0.00001 -0.00009 -0.00008 2.04558 R10 2.59398 -0.00002 0.00021 -0.00011 0.00010 2.59408 R11 2.04272 -0.00000 0.00000 0.00000 0.00001 2.04272 R12 2.04709 -0.00002 -0.00006 -0.00004 -0.00010 2.04699 R13 3.11243 -0.00007 -0.00066 0.00085 0.00018 3.11261 R14 2.05564 -0.00006 0.00017 -0.00023 -0.00006 2.05558 R15 3.41167 -0.00011 -0.00076 0.00003 -0.00074 3.41093 R16 2.05499 0.00005 -0.00009 0.00022 0.00014 2.05513 R17 2.05397 0.00004 0.00002 0.00014 0.00017 2.05413 R18 2.05415 -0.00011 0.00015 -0.00045 -0.00030 2.05385 R19 2.51952 -0.00003 0.00000 -0.00008 -0.00008 2.51944 R20 2.51942 -0.00003 0.00004 -0.00010 -0.00006 2.51936 R21 2.50722 -0.00028 0.00013 -0.00056 -0.00043 2.50679 A1 2.08984 0.00007 0.00010 0.00014 0.00024 2.09008 A2 2.04754 -0.00002 -0.00006 -0.00009 -0.00015 2.04738 A3 2.14581 -0.00005 -0.00004 -0.00004 -0.00009 2.14572 A4 2.08973 0.00002 -0.00008 0.00020 0.00012 2.08985 A5 2.09780 0.00009 0.00020 0.00049 0.00069 2.09849 A6 2.09564 -0.00011 -0.00012 -0.00068 -0.00080 2.09484 A7 2.09639 -0.00008 0.00011 -0.00040 -0.00029 2.09609 A8 2.06707 -0.00004 -0.00002 -0.00011 -0.00014 2.06694 A9 2.11973 0.00012 -0.00008 0.00051 0.00043 2.12015 A10 2.10528 0.00001 -0.00010 0.00016 0.00006 2.10534 A11 2.08438 -0.00001 0.00007 -0.00008 -0.00001 2.08437 A12 2.09353 -0.00000 0.00003 -0.00008 -0.00005 2.09348 A13 2.09412 0.00002 0.00000 0.00015 0.00015 2.09427 A14 2.08889 0.00004 0.00001 0.00026 0.00026 2.08915 A15 2.10018 -0.00006 -0.00001 -0.00040 -0.00041 2.09976 A16 2.09101 -0.00005 -0.00003 -0.00024 -0.00027 2.09074 A17 2.09841 0.00013 0.00024 0.00072 0.00096 2.09937 A18 2.09376 -0.00008 -0.00021 -0.00048 -0.00069 2.09308 A19 2.19115 0.00000 -0.00016 0.00017 -0.00010 2.19106 A20 2.05241 -0.00030 -0.00027 -0.00200 -0.00237 2.05004 A21 2.03962 0.00030 0.00074 0.00184 0.00247 2.04209 A22 1.80161 0.00064 -0.00089 0.00348 0.00260 1.80421 A23 1.84383 0.00023 -0.00069 0.00170 0.00100 1.84484 A24 1.91038 0.00017 -0.00068 0.00236 0.00168 1.91206 A25 1.91550 -0.00000 0.00097 -0.00090 0.00007 1.91557 A26 1.91938 -0.00017 0.00026 -0.00136 -0.00111 1.91826 A27 1.91810 -0.00007 0.00022 -0.00041 -0.00019 1.91791 A28 1.95347 -0.00014 -0.00010 -0.00121 -0.00131 1.95217 A29 1.92596 0.00044 -0.00037 0.00229 0.00191 1.92787 A30 1.92662 0.00035 -0.00038 0.00170 0.00132 1.92795 A31 1.94764 0.00037 -0.00014 0.00142 0.00127 1.94891 A32 1.87611 -0.00028 0.00005 -0.00070 -0.00065 1.87546 A33 1.89242 -0.00045 0.00040 -0.00223 -0.00184 1.89059 A34 1.89315 -0.00047 0.00048 -0.00269 -0.00221 1.89094 D1 0.00052 -0.00000 -0.00077 0.00130 0.00053 0.00105 D2 -3.13867 -0.00004 -0.00046 -0.00165 -0.00212 -3.14079 D3 -3.13969 -0.00002 -0.00099 0.00058 -0.00041 -3.14010 D4 0.00431 -0.00006 -0.00068 -0.00237 -0.00305 0.00125 D5 -0.00074 0.00001 0.00006 0.00015 0.00021 -0.00053 D6 3.13992 0.00000 -0.00016 0.00023 0.00007 3.13999 D7 3.13938 0.00002 0.00029 0.00092 0.00121 3.14059 D8 -0.00314 0.00002 0.00007 0.00100 0.00107 -0.00208 D9 3.13634 -0.00008 0.00011 -0.00024 -0.00013 3.13621 D10 -0.00635 0.00007 0.00020 0.00232 0.00251 -0.00384 D11 -0.00381 -0.00009 -0.00011 -0.00099 -0.00110 -0.00492 D12 3.13668 0.00005 -0.00003 0.00157 0.00154 3.13822 D13 0.00013 -0.00001 0.00091 -0.00186 -0.00095 -0.00082 D14 3.13928 -0.00001 0.00076 -0.00141 -0.00065 3.13863 D15 3.13932 0.00003 0.00060 0.00109 0.00169 3.14101 D16 -0.00471 0.00004 0.00045 0.00154 0.00199 -0.00272 D17 -0.00056 0.00001 -0.00034 0.00099 0.00065 0.00008 D18 -3.14140 0.00001 -0.00034 0.00086 0.00052 -3.14088 D19 -3.13964 0.00001 -0.00018 0.00052 0.00034 -3.13930 D20 0.00271 0.00001 -0.00018 0.00040 0.00021 0.00292 D21 -1.06123 -0.00007 -0.00022 -0.00468 -0.00491 -1.06613 D22 1.01007 0.00007 -0.00063 -0.00305 -0.00368 1.00639 D23 3.11670 -0.00005 -0.00038 -0.00435 -0.00473 3.11197 D24 2.07789 -0.00007 -0.00038 -0.00423 -0.00461 2.07329 D25 -2.13400 0.00007 -0.00079 -0.00260 -0.00338 -2.13738 D26 -0.02736 -0.00005 -0.00053 -0.00390 -0.00443 -0.03180 D27 0.00034 -0.00000 -0.00038 0.00048 0.00010 0.00044 D28 -3.13962 -0.00003 -0.00031 -0.00110 -0.00141 -3.14103 D29 3.14117 0.00000 -0.00038 0.00060 0.00023 3.14140 D30 0.00121 -0.00002 -0.00031 -0.00097 -0.00128 -0.00007 D31 0.00031 -0.00001 0.00050 -0.00103 -0.00052 -0.00021 D32 -3.14035 -0.00000 0.00072 -0.00111 -0.00038 -3.14073 D33 3.14026 0.00002 0.00043 0.00056 0.00099 3.14125 D34 -0.00040 0.00002 0.00065 0.00048 0.00113 0.00074 D35 3.12877 0.00027 0.00114 0.00797 0.00912 3.13789 D36 -0.01173 0.00012 0.00107 0.00542 0.00649 -0.00524 D37 3.06325 0.00003 0.00104 0.00357 0.00461 3.06786 D38 -1.15405 0.00005 0.00060 0.00411 0.00472 -1.14934 D39 0.99625 -0.00002 0.00067 0.00357 0.00423 1.00048 Item Value Threshold Converged? Maximum Force 0.000643 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.020235 0.001800 NO RMS Displacement 0.004970 0.001200 NO Predicted change in Energy=-6.570849D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.237053 -0.455339 0.368158 2 6 0 -0.202832 -0.191648 -0.940909 3 6 0 -1.536684 -0.348768 -1.259786 4 6 0 -2.439175 -0.766361 -0.291699 5 6 0 -2.011997 -1.032241 1.013359 6 6 0 -0.689068 -0.880256 1.346747 7 6 0 1.617213 -0.275375 0.639287 8 16 0 2.346232 -0.517723 2.096276 9 6 0 4.077378 -0.126918 1.767059 10 1 0 0.501288 0.134113 -1.698229 11 6 0 -1.978298 -0.053018 -2.676584 12 1 0 -2.727699 -1.357215 1.755413 13 1 0 -0.359312 -1.087246 2.357578 14 1 0 2.251204 0.051731 -0.181867 15 1 0 4.583518 -0.201192 2.726758 16 1 0 4.489418 -0.855830 1.073893 17 1 0 4.158622 0.886823 1.383685 18 1 0 -3.482522 -0.886626 -0.553837 19 9 0 -1.734727 1.221157 -2.984247 20 9 0 -1.303681 -0.809534 -3.542587 21 9 0 -3.274230 -0.281933 -2.843469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405947 0.000000 3 C 2.409917 1.380409 0.000000 4 C 2.773868 2.398541 1.387828 0.000000 5 C 2.409840 2.792640 2.420795 1.398696 0.000000 6 C 1.412760 2.438027 2.791943 2.400073 1.372731 7 C 1.418005 2.411761 3.682245 4.190714 3.726116 8 S 2.727439 3.978511 5.135050 5.353911 4.520133 9 C 4.100352 5.065322 6.381904 6.863879 6.202271 10 H 2.165000 1.084176 2.139798 3.381641 3.876814 11 C 3.786832 2.486778 1.513211 2.531589 3.817812 12 H 3.395234 3.873455 3.395130 2.150121 1.080963 13 H 2.170887 3.421491 3.875162 3.383410 2.131037 14 H 2.148593 2.580246 3.958586 4.762456 4.558338 15 H 4.951701 6.030010 7.305558 7.664771 6.864926 16 H 4.329095 5.149541 6.482058 7.062453 6.504090 17 H 4.267482 5.058569 6.399308 7.005059 6.472750 18 H 3.856335 3.374787 2.138677 1.082475 2.154007 19 F 4.235230 2.918553 2.340438 3.419984 4.597340 20 F 4.218203 2.891778 2.340465 3.443760 4.616054 21 F 4.761693 3.614051 2.351931 2.728280 4.126901 6 7 8 9 10 6 C 0.000000 7 C 2.487029 0.000000 8 S 3.147423 1.647125 0.000000 9 C 4.843882 2.710411 1.804987 0.000000 10 H 3.423123 2.622393 4.269306 4.986460 0.000000 11 C 4.305070 4.896135 6.457376 7.511500 2.672179 12 H 2.133194 4.614583 5.154194 6.915407 4.957626 13 H 1.083219 2.741954 2.777158 4.577681 4.322258 14 H 3.442450 1.087767 2.350158 2.676778 2.316969 15 H 5.492333 3.627948 2.345879 1.087527 6.029721 16 H 5.185727 2.962326 2.398505 1.086999 4.956796 17 H 5.159848 2.891988 2.401102 1.086852 4.841576 18 H 3.378704 5.272994 6.413545 7.944546 4.268756 19 F 4.926140 5.158014 6.744601 7.627109 2.799155 20 F 4.928320 5.128841 6.723376 7.590395 2.747733 21 F 4.959734 6.004651 7.486405 8.679121 3.967266 11 12 13 14 15 11 C 0.000000 12 H 4.680291 0.000000 13 H 5.388277 2.458606 0.000000 14 H 4.911545 5.525184 3.815867 0.000000 15 H 8.501499 7.465507 5.035172 3.736811 0.000000 16 H 7.519437 7.266542 5.021114 2.722169 1.780271 17 H 7.418280 7.252263 5.025649 2.605106 1.779932 18 H 2.731968 2.474640 4.274462 5.821897 8.734593 19 F 1.333231 5.486198 5.979598 5.010842 8.634748 20 F 1.333186 5.513310 5.981714 4.967235 8.621709 21 F 1.326534 4.754433 6.016324 6.142139 9.632141 16 17 18 19 20 16 H 0.000000 17 H 1.800621 0.000000 18 H 8.136478 8.079987 0.000000 19 F 7.715073 7.343172 3.661206 0.000000 20 F 7.407700 7.548678 3.699449 2.149709 0.000000 21 F 8.714890 8.630302 2.377279 2.156193 2.156430 21 21 F 0.000000 Stoichiometry C9H8F3S(1+) Framework group C1[X(C9H8F3S)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900255 0.271720 -0.002860 2 6 0 0.307771 -0.447558 -0.003708 3 6 0 1.509335 0.231981 -0.002451 4 6 0 1.524041 1.619730 -0.001346 5 6 0 0.328080 2.345008 -0.001389 6 6 0 -0.875165 1.684257 -0.002009 7 6 0 -2.103796 -0.478097 -0.002341 8 16 0 -3.625104 0.153230 0.005876 9 6 0 -4.683828 -1.308612 -0.004012 10 1 0 0.297639 -1.531686 -0.005119 11 6 0 2.791442 -0.571760 0.000531 12 1 0 0.357028 3.425583 -0.001052 13 1 0 -1.800704 2.247054 -0.002851 14 1 0 -2.019124 -1.562556 -0.006334 15 1 0 -5.701929 -0.935215 0.078212 16 1 0 -4.559692 -1.841349 -0.943346 17 1 0 -4.450296 -1.937092 0.851397 18 1 0 2.472454 2.141520 -0.001039 19 9 0 2.863672 -1.329839 1.094882 20 9 0 2.833208 -1.386558 -1.053863 21 9 0 3.860957 0.212180 -0.035060 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6122408 0.3102562 0.2729852 Standard basis: def2TZVP (5D, 7F) There are 522 symmetry adapted cartesian basis functions of A symmetry. There are 457 symmetry adapted basis functions of A symmetry. 457 basis functions, 745 primitive gaussians, 522 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 872.3903062538 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14141 LenP2D= 33059. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 7.49D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Initial guess from the checkpoint file: "4-thionium_3cf3_3_1_m062x.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000329 -0.000039 -0.000072 Ang= 0.04 deg. ExpMin= 9.52D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -1045.23720223 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14141 LenP2D= 33059. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058238 -0.000027501 0.000004324 2 6 0.000032725 0.000061646 0.000045978 3 6 -0.000046849 -0.000033096 -0.000125869 4 6 -0.000009602 0.000041649 -0.000048457 5 6 0.000010388 0.000030253 -0.000010477 6 6 0.000029310 -0.000014937 -0.000055278 7 6 0.000237876 -0.000057946 0.000233859 8 16 -0.000087416 0.000125362 -0.000276828 9 6 -0.000170546 -0.000048747 0.000003157 10 1 0.000001076 -0.000011393 -0.000017795 11 6 -0.000125179 0.000052371 -0.000181832 12 1 0.000004934 -0.000008852 -0.000001652 13 1 -0.000006660 0.000013669 0.000018028 14 1 -0.000014823 0.000001854 0.000010117 15 1 0.000003538 -0.000025845 -0.000003767 16 1 0.000036081 0.000007958 -0.000023965 17 1 -0.000008290 0.000012123 -0.000004054 18 1 -0.000013094 -0.000009778 -0.000010947 19 9 0.000102657 0.000062537 0.000159534 20 9 0.000216748 -0.000097017 0.000069264 21 9 -0.000134637 -0.000074310 0.000216658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276828 RMS 0.000090297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000372670 RMS 0.000088333 Search for a local minimum. Step number 7 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -5.81D-06 DEPred=-6.57D-06 R= 8.84D-01 TightC=F SS= 1.41D+00 RLast= 1.97D-02 DXNew= 1.0359D+00 5.9114D-02 Trust test= 8.84D-01 RLast= 1.97D-02 DXMaxT set to 6.16D-01 ITU= 1 1 -1 1 1 1 0 Eigenvalues --- 0.00367 0.00596 0.01004 0.01414 0.01680 Eigenvalues --- 0.01971 0.02035 0.02068 0.02081 0.02134 Eigenvalues --- 0.02137 0.02164 0.02771 0.04123 0.10045 Eigenvalues --- 0.10464 0.10747 0.11169 0.13734 0.15619 Eigenvalues --- 0.15990 0.16000 0.16000 0.16004 0.16037 Eigenvalues --- 0.16902 0.21883 0.22028 0.23490 0.23690 Eigenvalues --- 0.24912 0.24964 0.25000 0.25109 0.25864 Eigenvalues --- 0.26976 0.29089 0.34223 0.34522 0.34676 Eigenvalues --- 0.34705 0.35237 0.35489 0.35556 0.35677 Eigenvalues --- 0.35756 0.36258 0.40787 0.41849 0.42546 Eigenvalues --- 0.44862 0.45081 0.46285 0.47277 0.58907 Eigenvalues --- 0.59049 0.60144 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-2.61614776D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.41137 -0.37584 -0.01827 -0.01726 Iteration 1 RMS(Cart)= 0.00267564 RMS(Int)= 0.00000778 Iteration 2 RMS(Cart)= 0.00000570 RMS(Int)= 0.00000559 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65686 -0.00008 -0.00018 -0.00009 -0.00027 2.65659 R2 2.66973 -0.00003 -0.00015 -0.00001 -0.00016 2.66957 R3 2.67964 -0.00002 0.00040 -0.00025 0.00015 2.67979 R4 2.60860 -0.00002 0.00014 -0.00012 0.00002 2.60862 R5 2.04880 0.00001 -0.00003 0.00004 0.00001 2.04881 R6 2.62261 -0.00007 -0.00002 -0.00014 -0.00016 2.62246 R7 2.85955 -0.00027 0.00040 -0.00101 -0.00061 2.85895 R8 2.64315 -0.00002 -0.00003 -0.00003 -0.00005 2.64310 R9 2.04558 0.00002 -0.00003 0.00006 0.00002 2.04561 R10 2.59408 -0.00000 0.00010 -0.00008 0.00003 2.59411 R11 2.04272 -0.00000 0.00000 -0.00001 -0.00000 2.04272 R12 2.04699 0.00001 -0.00006 0.00007 0.00001 2.04700 R13 3.11261 -0.00037 -0.00006 -0.00091 -0.00097 3.11164 R14 2.05558 -0.00002 0.00002 -0.00007 -0.00005 2.05553 R15 3.41093 -0.00015 -0.00049 -0.00014 -0.00063 3.41030 R16 2.05513 0.00000 0.00004 -0.00002 0.00002 2.05515 R17 2.05413 0.00002 0.00007 0.00001 0.00008 2.05421 R18 2.05385 0.00001 -0.00009 0.00007 -0.00001 2.05384 R19 2.51944 0.00004 -0.00003 0.00009 0.00006 2.51950 R20 2.51936 0.00012 -0.00002 0.00019 0.00018 2.51953 R21 2.50679 0.00012 -0.00014 0.00023 0.00009 2.50688 A1 2.09008 0.00000 0.00011 -0.00003 0.00008 2.09016 A2 2.04738 -0.00002 -0.00008 0.00002 -0.00006 2.04732 A3 2.14572 0.00001 -0.00003 0.00001 -0.00002 2.14570 A4 2.08985 -0.00003 0.00004 -0.00016 -0.00013 2.08972 A5 2.09849 0.00003 0.00033 -0.00006 0.00027 2.09876 A6 2.09484 0.00001 -0.00037 0.00023 -0.00014 2.09470 A7 2.09609 0.00007 -0.00010 0.00029 0.00019 2.09628 A8 2.06694 -0.00001 -0.00006 -0.00003 -0.00009 2.06685 A9 2.12015 -0.00005 0.00015 -0.00025 -0.00010 2.12005 A10 2.10534 -0.00004 -0.00000 -0.00016 -0.00016 2.10518 A11 2.08437 0.00001 0.00002 0.00003 0.00005 2.08441 A12 2.09348 0.00003 -0.00001 0.00013 0.00011 2.09359 A13 2.09427 -0.00000 0.00007 -0.00004 0.00002 2.09429 A14 2.08915 0.00000 0.00011 -0.00005 0.00006 2.08921 A15 2.09976 0.00000 -0.00017 0.00009 -0.00008 2.09968 A16 2.09074 0.00001 -0.00011 0.00010 -0.00001 2.09073 A17 2.09937 0.00000 0.00045 -0.00023 0.00023 2.09960 A18 2.09308 -0.00001 -0.00034 0.00013 -0.00021 2.09286 A19 2.19106 -0.00007 -0.00006 -0.00019 -0.00029 2.19077 A20 2.05004 0.00003 -0.00105 0.00077 -0.00031 2.04973 A21 2.04209 0.00004 0.00121 -0.00057 0.00060 2.04269 A22 1.80421 -0.00011 0.00086 -0.00069 0.00017 1.80438 A23 1.84484 -0.00001 0.00024 -0.00001 0.00023 1.84507 A24 1.91206 0.00005 0.00055 -0.00023 0.00032 1.91237 A25 1.91557 -0.00002 0.00026 -0.00022 0.00004 1.91560 A26 1.91826 -0.00002 -0.00040 0.00011 -0.00029 1.91797 A27 1.91791 0.00001 -0.00002 0.00005 0.00003 1.91794 A28 1.95217 -0.00002 -0.00057 0.00029 -0.00029 1.95188 A29 1.92787 -0.00024 0.00069 -0.00124 -0.00055 1.92732 A30 1.92795 -0.00024 0.00044 -0.00103 -0.00058 1.92736 A31 1.94891 -0.00028 0.00050 -0.00116 -0.00066 1.94825 A32 1.87546 0.00020 -0.00025 0.00068 0.00042 1.87588 A33 1.89059 0.00028 -0.00066 0.00128 0.00062 1.89121 A34 1.89094 0.00032 -0.00079 0.00163 0.00083 1.89177 D1 0.00105 -0.00002 0.00006 -0.00087 -0.00081 0.00023 D2 -3.14079 0.00001 -0.00098 0.00081 -0.00017 -3.14096 D3 -3.14010 -0.00002 -0.00039 -0.00091 -0.00130 -3.14140 D4 0.00125 0.00000 -0.00143 0.00077 -0.00066 0.00060 D5 -0.00053 0.00001 0.00008 0.00016 0.00024 -0.00028 D6 3.13999 0.00001 -0.00002 0.00045 0.00044 3.14043 D7 3.14059 0.00001 0.00056 0.00019 0.00076 3.14135 D8 -0.00208 0.00002 0.00046 0.00049 0.00095 -0.00113 D9 3.13621 0.00000 0.00022 0.00003 0.00024 3.13646 D10 -0.00384 -0.00000 0.00070 -0.00075 -0.00004 -0.00388 D11 -0.00492 -0.00000 -0.00025 -0.00001 -0.00026 -0.00518 D12 3.13822 -0.00001 0.00024 -0.00078 -0.00054 3.13768 D13 -0.00082 0.00002 -0.00020 0.00096 0.00077 -0.00006 D14 3.13863 0.00001 -0.00010 0.00043 0.00033 3.13896 D15 3.14101 -0.00001 0.00084 -0.00072 0.00012 3.14113 D16 -0.00272 -0.00001 0.00093 -0.00124 -0.00031 -0.00304 D17 0.00008 -0.00000 0.00019 -0.00034 -0.00015 -0.00007 D18 -3.14088 -0.00000 0.00014 -0.00021 -0.00008 -3.14096 D19 -3.13930 0.00000 0.00009 0.00020 0.00030 -3.13900 D20 0.00292 0.00001 0.00004 0.00033 0.00037 0.00329 D21 -1.06613 0.00001 -0.00208 -0.00194 -0.00402 -1.07016 D22 1.00639 -0.00005 -0.00168 -0.00253 -0.00421 1.00217 D23 3.11197 0.00000 -0.00205 -0.00195 -0.00400 3.10797 D24 2.07329 -0.00000 -0.00199 -0.00248 -0.00446 2.06882 D25 -2.13738 -0.00005 -0.00159 -0.00307 -0.00465 -2.14203 D26 -0.03180 -0.00000 -0.00196 -0.00248 -0.00444 -0.03623 D27 0.00044 -0.00001 -0.00004 -0.00039 -0.00043 0.00001 D28 -3.14103 0.00000 -0.00066 0.00049 -0.00017 -3.14120 D29 3.14140 -0.00001 0.00001 -0.00051 -0.00050 3.14090 D30 -0.00007 0.00000 -0.00061 0.00036 -0.00025 -0.00031 D31 -0.00021 0.00001 -0.00009 0.00047 0.00037 0.00016 D32 -3.14073 0.00000 0.00001 0.00017 0.00018 -3.14055 D33 3.14125 -0.00000 0.00053 -0.00041 0.00012 3.14137 D34 0.00074 -0.00001 0.00063 -0.00071 -0.00008 0.00066 D35 3.13789 -0.00003 0.00386 -0.00409 -0.00022 3.13767 D36 -0.00524 -0.00002 0.00338 -0.00332 0.00006 -0.00518 D37 3.06786 0.00003 0.00214 0.00235 0.00449 3.07235 D38 -1.14934 0.00002 0.00208 0.00236 0.00443 -1.14490 D39 1.00048 0.00003 0.00190 0.00241 0.00431 1.00479 Item Value Threshold Converged? Maximum Force 0.000373 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.012756 0.001800 NO RMS Displacement 0.002676 0.001200 NO Predicted change in Energy=-1.307909D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236917 -0.454162 0.368135 2 6 0 -0.202859 -0.190838 -0.940892 3 6 0 -1.536589 -0.348923 -1.259851 4 6 0 -2.439147 -0.766192 -0.291807 5 6 0 -2.012044 -1.030986 1.013467 6 6 0 -0.689129 -0.878705 1.346838 7 6 0 1.617277 -0.274779 0.639040 8 16 0 2.345751 -0.517208 2.095706 9 6 0 4.076964 -0.127899 1.766903 10 1 0 0.501077 0.134816 -1.698440 11 6 0 -1.978022 -0.054011 -2.676536 12 1 0 -2.727691 -1.355596 1.755730 13 1 0 -0.359635 -1.085080 2.357888 14 1 0 2.251064 0.051588 -0.182528 15 1 0 4.583889 -0.206829 2.725827 16 1 0 4.487682 -0.854538 1.070507 17 1 0 4.159575 0.887192 1.387430 18 1 0 -3.482382 -0.887109 -0.554140 19 9 0 -1.739449 1.221606 -2.982258 20 9 0 -1.298655 -0.807065 -3.541986 21 9 0 -3.272894 -0.288684 -2.844032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405807 0.000000 3 C 2.409717 1.380421 0.000000 4 C 2.773842 2.398609 1.387744 0.000000 5 C 2.409773 2.792583 2.420588 1.398668 0.000000 6 C 1.412677 2.437894 2.791717 2.400079 1.372745 7 C 1.418084 2.411664 3.682140 4.190768 3.726126 8 S 2.726840 3.977795 5.134262 5.353266 4.519467 9 C 4.099874 5.064879 6.381385 6.863338 6.201553 10 H 2.165042 1.084184 2.139730 3.381619 3.876765 11 C 3.786304 2.486441 1.512889 2.531160 3.817298 12 H 3.395129 3.873398 3.394973 2.150131 1.080961 13 H 2.170956 3.421432 3.874944 3.383333 2.130927 14 H 2.148442 2.579849 3.958200 4.762224 4.558120 15 H 4.951369 6.029763 7.305209 7.664335 6.864237 16 H 4.326966 5.146591 6.479048 7.060075 6.502371 17 H 4.269126 5.061033 6.401747 7.006900 6.473649 18 H 3.856322 3.374855 2.138641 1.082488 2.154063 19 F 4.235488 2.919467 2.339743 3.417520 4.595030 20 F 4.215634 2.888978 2.339796 3.444714 4.616408 21 F 4.760690 3.613396 2.351172 2.727086 4.125658 6 7 8 9 10 6 C 0.000000 7 C 2.487009 0.000000 8 S 3.146741 1.646609 0.000000 9 C 4.843120 2.709928 1.804653 0.000000 10 H 3.423088 2.622495 4.268899 4.986441 0.000000 11 C 4.304522 4.895708 6.456304 7.510824 2.671752 12 H 2.133155 4.614533 5.153474 6.914528 4.957576 13 H 1.083227 2.742118 2.776749 4.576994 4.322357 14 H 3.442258 1.087738 2.350073 2.677015 2.316758 15 H 5.491607 3.627683 2.345773 1.087537 6.029943 16 H 5.184237 2.959984 2.398477 1.087043 4.953676 17 H 5.160424 2.893707 2.400823 1.086846 4.844922 18 H 3.378765 5.273059 6.412928 7.944015 4.268688 19 F 4.924993 5.159514 6.745224 7.629310 2.801653 20 F 4.927195 5.125131 6.719321 7.585701 2.743144 21 F 4.958564 6.003812 7.484811 8.677960 3.966685 11 12 13 14 15 11 C 0.000000 12 H 4.679863 0.000000 13 H 5.387737 2.458345 0.000000 14 H 4.910845 5.524944 3.815951 0.000000 15 H 8.501033 7.464580 5.034395 3.737296 0.000000 16 H 7.515750 7.265136 5.020656 2.719122 1.780131 17 H 7.421036 7.252598 5.025426 2.608719 1.779952 18 H 2.731615 2.474781 4.274418 5.821654 8.734169 19 F 1.333260 5.483350 5.978449 5.013145 8.637550 20 F 1.333279 5.514420 5.980599 4.962232 8.616849 21 F 1.326582 4.753247 6.015089 6.141131 9.631151 16 17 18 19 20 16 H 0.000000 17 H 1.800477 0.000000 18 H 8.134031 8.081915 0.000000 19 F 7.714431 7.348775 3.657903 0.000000 20 F 7.399935 7.547312 3.701662 2.150140 0.000000 21 F 8.710358 8.633050 2.376048 2.156742 2.157193 21 21 F 0.000000 Stoichiometry C9H8F3S(1+) Framework group C1[X(C9H8F3S)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.899987 0.271506 -0.001965 2 6 0 0.307837 -0.447836 -0.002562 3 6 0 1.509401 0.231726 -0.002525 4 6 0 1.524350 1.619389 -0.001969 5 6 0 0.328423 2.344671 -0.001522 6 6 0 -0.874860 1.683960 -0.001615 7 6 0 -2.103635 -0.478290 -0.001789 8 16 0 -3.624256 0.153356 0.005768 9 6 0 -4.683523 -1.307676 -0.004690 10 1 0 0.297870 -1.531974 -0.003428 11 6 0 2.791177 -0.571938 0.000327 12 1 0 0.357325 3.425245 -0.001461 13 1 0 -1.800263 2.246994 -0.002246 14 1 0 -2.018683 -1.562698 -0.005870 15 1 0 -5.701847 -0.933762 0.072399 16 1 0 -4.556098 -1.843122 -0.942092 17 1 0 -4.453734 -1.934187 0.853165 18 1 0 2.472842 2.141063 -0.002547 19 9 0 2.865675 -1.325202 1.097882 20 9 0 2.829217 -1.391099 -1.050939 21 9 0 3.860173 0.212487 -0.041425 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6125115 0.3103639 0.2730814 Standard basis: def2TZVP (5D, 7F) There are 522 symmetry adapted cartesian basis functions of A symmetry. There are 457 symmetry adapted basis functions of A symmetry. 457 basis functions, 745 primitive gaussians, 522 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 872.4809567812 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14141 LenP2D= 33061. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 7.49D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Initial guess from the checkpoint file: "4-thionium_3cf3_3_1_m062x.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000541 -0.000061 0.000039 Ang= 0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -1045.23720390 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14141 LenP2D= 33061. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034033 -0.000009185 0.000039366 2 6 -0.000015629 0.000002573 -0.000013678 3 6 0.000016139 -0.000025757 -0.000002856 4 6 -0.000016601 0.000028083 -0.000001848 5 6 0.000015752 0.000011873 0.000020311 6 6 -0.000048181 -0.000012045 -0.000010390 7 6 0.000036670 -0.000018407 -0.000013554 8 16 -0.000006058 0.000049699 0.000007912 9 6 -0.000022368 -0.000048823 -0.000041143 10 1 0.000010268 -0.000019094 0.000000211 11 6 -0.000038078 0.000013421 0.000035964 12 1 0.000000515 -0.000011676 -0.000002768 13 1 0.000012553 0.000007995 0.000003680 14 1 0.000026451 0.000014564 0.000018482 15 1 -0.000014087 -0.000011921 0.000000633 16 1 0.000007324 0.000012579 -0.000009772 17 1 -0.000010405 0.000029264 0.000003734 18 1 0.000002020 -0.000009707 0.000000368 19 9 -0.000005524 -0.000023000 -0.000004079 20 9 0.000025352 0.000027629 -0.000015250 21 9 -0.000010149 -0.000008064 -0.000015322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049699 RMS 0.000020698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104614 RMS 0.000018312 Search for a local minimum. Step number 8 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -1.68D-06 DEPred=-1.31D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-02 DXNew= 1.0359D+00 4.0455D-02 Trust test= 1.28D+00 RLast= 1.35D-02 DXMaxT set to 6.16D-01 ITU= 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00195 0.00553 0.01005 0.01408 0.01680 Eigenvalues --- 0.01997 0.02045 0.02070 0.02092 0.02131 Eigenvalues --- 0.02135 0.02163 0.02836 0.04135 0.10073 Eigenvalues --- 0.10518 0.10753 0.11149 0.15004 0.15709 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16100 Eigenvalues --- 0.16908 0.21907 0.22028 0.23481 0.24007 Eigenvalues --- 0.24945 0.24970 0.25000 0.25278 0.26082 Eigenvalues --- 0.27584 0.29042 0.34356 0.34558 0.34675 Eigenvalues --- 0.34782 0.35224 0.35489 0.35548 0.35680 Eigenvalues --- 0.35751 0.36489 0.41231 0.41766 0.44253 Eigenvalues --- 0.44921 0.45976 0.46783 0.48686 0.58945 Eigenvalues --- 0.59049 0.61004 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-1.66112933D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.88943 -1.81716 -0.06056 -0.00338 -0.00833 Iteration 1 RMS(Cart)= 0.00489102 RMS(Int)= 0.00001936 Iteration 2 RMS(Cart)= 0.00002018 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65659 0.00002 -0.00055 0.00037 -0.00018 2.65641 R2 2.66957 0.00002 -0.00033 0.00023 -0.00010 2.66947 R3 2.67979 0.00001 0.00036 -0.00005 0.00032 2.68011 R4 2.60862 0.00001 0.00007 0.00004 0.00011 2.60873 R5 2.04881 0.00000 0.00002 -0.00002 0.00000 2.04881 R6 2.62246 0.00000 -0.00031 0.00021 -0.00010 2.62235 R7 2.85895 0.00001 -0.00110 0.00096 -0.00014 2.85880 R8 2.64310 0.00001 -0.00011 0.00010 -0.00000 2.64310 R9 2.04561 -0.00000 0.00004 -0.00004 -0.00000 2.04560 R10 2.59411 -0.00001 0.00008 -0.00005 0.00002 2.59414 R11 2.04272 0.00000 -0.00001 0.00001 0.00000 2.04272 R12 2.04700 0.00000 0.00001 -0.00000 0.00001 2.04701 R13 3.11164 -0.00005 -0.00191 0.00104 -0.00086 3.11078 R14 2.05553 0.00000 -0.00009 0.00007 -0.00001 2.05551 R15 3.41030 -0.00004 -0.00133 0.00059 -0.00073 3.40957 R16 2.05515 -0.00000 0.00003 -0.00003 0.00001 2.05516 R17 2.05421 0.00000 0.00017 -0.00010 0.00007 2.05428 R18 2.05384 0.00002 -0.00003 0.00008 0.00005 2.05390 R19 2.51950 -0.00002 0.00010 -0.00012 -0.00002 2.51947 R20 2.51953 0.00001 0.00033 -0.00021 0.00012 2.51965 R21 2.50688 0.00001 0.00015 -0.00013 0.00002 2.50690 A1 2.09016 -0.00002 0.00019 -0.00020 -0.00001 2.09015 A2 2.04732 -0.00000 -0.00013 0.00006 -0.00007 2.04725 A3 2.14570 0.00002 -0.00006 0.00014 0.00008 2.14578 A4 2.08972 0.00001 -0.00024 0.00024 -0.00001 2.08972 A5 2.09876 -0.00001 0.00057 -0.00042 0.00016 2.09892 A6 2.09470 0.00001 -0.00033 0.00018 -0.00015 2.09455 A7 2.09628 -0.00000 0.00035 -0.00028 0.00007 2.09636 A8 2.06685 0.00000 -0.00018 0.00011 -0.00007 2.06678 A9 2.12005 -0.00000 -0.00017 0.00016 -0.00000 2.12005 A10 2.10518 -0.00000 -0.00031 0.00019 -0.00012 2.10506 A11 2.08441 0.00000 0.00009 -0.00004 0.00005 2.08446 A12 2.09359 0.00000 0.00022 -0.00015 0.00007 2.09366 A13 2.09429 0.00000 0.00006 -0.00001 0.00004 2.09433 A14 2.08921 -0.00000 0.00013 -0.00009 0.00004 2.08925 A15 2.09968 0.00000 -0.00019 0.00010 -0.00008 2.09960 A16 2.09073 0.00001 -0.00005 0.00007 0.00002 2.09075 A17 2.09960 -0.00002 0.00052 -0.00036 0.00016 2.09976 A18 2.09286 0.00001 -0.00047 0.00029 -0.00018 2.09268 A19 2.19077 -0.00001 -0.00057 0.00035 -0.00023 2.19054 A20 2.04973 0.00004 -0.00079 0.00058 -0.00022 2.04951 A21 2.04269 -0.00003 0.00139 -0.00093 0.00045 2.04314 A22 1.80438 -0.00010 0.00041 -0.00051 -0.00010 1.80428 A23 1.84507 -0.00003 0.00044 -0.00037 0.00007 1.84514 A24 1.91237 0.00003 0.00064 -0.00014 0.00049 1.91287 A25 1.91560 -0.00002 0.00018 -0.00021 -0.00003 1.91557 A26 1.91797 0.00001 -0.00060 0.00034 -0.00027 1.91770 A27 1.91794 0.00001 0.00006 -0.00003 0.00003 1.91797 A28 1.95188 0.00001 -0.00064 0.00037 -0.00027 1.95161 A29 1.92732 0.00000 -0.00094 0.00085 -0.00009 1.92723 A30 1.92736 0.00001 -0.00104 0.00091 -0.00013 1.92724 A31 1.94825 0.00003 -0.00117 0.00122 0.00005 1.94830 A32 1.87588 -0.00003 0.00076 -0.00093 -0.00018 1.87570 A33 1.89121 -0.00001 0.00109 -0.00100 0.00009 1.89130 A34 1.89177 -0.00000 0.00146 -0.00121 0.00026 1.89203 D1 0.00023 -0.00000 -0.00159 0.00105 -0.00054 -0.00031 D2 -3.14096 0.00001 -0.00053 0.00054 0.00001 -3.14095 D3 -3.14140 -0.00000 -0.00260 0.00143 -0.00117 3.14062 D4 0.00060 0.00001 -0.00153 0.00091 -0.00062 -0.00002 D5 -0.00028 0.00000 0.00049 -0.00022 0.00027 -0.00002 D6 3.14043 0.00000 0.00082 -0.00048 0.00034 3.14076 D7 3.14135 0.00000 0.00155 -0.00062 0.00093 -3.14091 D8 -0.00113 0.00000 0.00188 -0.00088 0.00100 -0.00013 D9 3.13646 0.00000 0.00038 0.00012 0.00050 3.13696 D10 -0.00388 0.00000 0.00025 0.00015 0.00040 -0.00348 D11 -0.00518 0.00000 -0.00066 0.00051 -0.00015 -0.00532 D12 3.13768 0.00000 -0.00079 0.00054 -0.00025 3.13742 D13 -0.00006 -0.00000 0.00148 -0.00109 0.00039 0.00034 D14 3.13896 -0.00001 0.00066 -0.00106 -0.00039 3.13857 D15 3.14113 -0.00001 0.00042 -0.00058 -0.00016 3.14097 D16 -0.00304 -0.00001 -0.00040 -0.00054 -0.00095 -0.00398 D17 -0.00007 0.00000 -0.00028 0.00031 0.00003 -0.00004 D18 -3.14096 0.00000 -0.00015 0.00034 0.00020 -3.14076 D19 -3.13900 0.00001 0.00057 0.00027 0.00084 -3.13816 D20 0.00329 0.00001 0.00070 0.00031 0.00101 0.00430 D21 -1.07016 -0.00000 -0.00798 -0.00083 -0.00881 -1.07897 D22 1.00217 -0.00003 -0.00829 -0.00088 -0.00917 0.99301 D23 3.10797 -0.00001 -0.00793 -0.00096 -0.00889 3.09908 D24 2.06882 -0.00001 -0.00881 -0.00080 -0.00961 2.05921 D25 -2.14203 -0.00004 -0.00912 -0.00084 -0.00996 -2.15200 D26 -0.03623 -0.00002 -0.00876 -0.00093 -0.00969 -0.04593 D27 0.00001 -0.00000 -0.00084 0.00053 -0.00031 -0.00030 D28 -3.14120 0.00000 -0.00046 0.00040 -0.00006 -3.14126 D29 3.14090 -0.00000 -0.00097 0.00050 -0.00048 3.14042 D30 -0.00031 0.00000 -0.00059 0.00036 -0.00022 -0.00054 D31 0.00016 -0.00000 0.00072 -0.00057 0.00016 0.00032 D32 -3.14055 -0.00000 0.00039 -0.00031 0.00009 -3.14047 D33 3.14137 -0.00001 0.00034 -0.00043 -0.00010 3.14127 D34 0.00066 -0.00001 0.00001 -0.00017 -0.00017 0.00049 D35 3.13767 -0.00002 0.00042 -0.00015 0.00027 3.13793 D36 -0.00518 -0.00002 0.00055 -0.00018 0.00037 -0.00481 D37 3.07235 0.00002 0.00893 -0.00072 0.00821 3.08056 D38 -1.14490 0.00002 0.00879 -0.00060 0.00819 -1.13671 D39 1.00479 0.00003 0.00852 -0.00036 0.00816 1.01295 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.022473 0.001800 NO RMS Displacement 0.004891 0.001200 NO Predicted change in Energy=-8.304096D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236800 -0.453145 0.368436 2 6 0 -0.202746 -0.190991 -0.940798 3 6 0 -1.536466 -0.349471 -1.259853 4 6 0 -2.439267 -0.765523 -0.291589 5 6 0 -2.012382 -1.028658 1.014091 6 6 0 -0.689465 -0.876285 1.347463 7 6 0 1.617531 -0.274771 0.638993 8 16 0 2.345514 -0.516800 2.095456 9 6 0 4.076617 -0.128962 1.766466 10 1 0 0.501253 0.133591 -1.698750 11 6 0 -1.977661 -0.055298 -2.676686 12 1 0 -2.728125 -1.352305 1.756684 13 1 0 -0.360352 -1.081510 2.358878 14 1 0 2.251285 0.050328 -0.183093 15 1 0 4.585134 -0.215959 2.723853 16 1 0 4.485001 -0.851196 1.064082 17 1 0 4.160742 0.888694 1.394182 18 1 0 -3.482410 -0.886928 -0.554059 19 9 0 -1.749208 1.222931 -2.979158 20 9 0 -1.289919 -0.800567 -3.542359 21 9 0 -3.270178 -0.300576 -2.847239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405710 0.000000 3 C 2.409678 1.380478 0.000000 4 C 2.773905 2.398663 1.387690 0.000000 5 C 2.409752 2.792500 2.420457 1.398668 0.000000 6 C 1.412625 2.437758 2.791602 2.400118 1.372758 7 C 1.418251 2.411674 3.682241 4.190994 3.726300 8 S 2.726412 3.977262 5.133796 5.352940 4.519137 9 C 4.099241 5.064196 6.380747 6.862765 6.200922 10 H 2.165052 1.084186 2.139690 3.381592 3.876685 11 C 3.786145 2.486371 1.512814 2.531045 3.817129 12 H 3.395070 3.873318 3.394882 2.150156 1.080962 13 H 2.171012 3.421363 3.874835 3.383299 2.130833 14 H 2.148445 2.579655 3.958068 4.762211 4.558104 15 H 4.950985 6.029435 7.304911 7.664015 6.863744 16 H 4.323144 5.141049 6.473829 7.056250 6.499998 17 H 4.272002 5.065360 6.405867 7.009876 6.475196 18 H 3.856384 3.374921 2.138622 1.082487 2.154104 19 F 4.237906 2.923291 2.339597 3.413672 4.591835 20 F 4.212587 2.884726 2.339680 3.448149 4.619006 21 F 4.760540 3.613262 2.351157 2.727258 4.125775 6 7 8 9 10 6 C 0.000000 7 C 2.487163 0.000000 8 S 3.146397 1.646153 0.000000 9 C 4.842478 2.709162 1.804265 0.000000 10 H 3.423021 2.622571 4.268524 4.985969 0.000000 11 C 4.304329 4.895641 6.455708 7.510081 2.671526 12 H 2.133118 4.614655 5.153120 6.913840 4.957498 13 H 1.083233 2.742417 2.776688 4.576570 4.322404 14 H 3.442269 1.087730 2.349956 2.676708 2.316627 15 H 5.491072 3.627226 2.345483 1.087542 6.029899 16 H 5.182280 2.955562 2.398532 1.087079 4.947049 17 H 5.161573 2.896874 2.400469 1.086875 4.850594 18 H 3.378823 5.273283 6.412614 7.943441 4.268647 19 F 4.924369 5.164210 6.748712 7.634710 2.809035 20 F 4.927133 5.119906 6.714302 7.578548 2.734930 21 F 4.958533 6.003681 7.484182 8.677046 3.966260 11 12 13 14 15 11 C 0.000000 12 H 4.679764 0.000000 13 H 5.387552 2.458113 0.000000 14 H 4.910514 5.524910 3.816191 0.000000 15 H 8.500701 7.463944 5.033907 3.737391 0.000000 16 H 7.509513 7.263607 5.020655 2.712503 1.779997 17 H 7.425838 7.253273 5.025199 2.614704 1.779998 18 H 2.731561 2.474885 4.274379 5.821625 8.733853 19 F 1.333248 5.478897 5.977792 5.019653 8.643994 20 F 1.333342 5.518397 5.980604 4.954676 8.609496 21 F 1.326593 4.753531 6.015031 6.140632 9.630688 16 17 18 19 20 16 H 0.000000 17 H 1.800368 0.000000 18 H 8.130147 8.084940 0.000000 19 F 7.714606 7.359709 3.651931 0.000000 20 F 7.387256 7.545379 3.707345 2.150043 0.000000 21 F 8.703126 8.638436 2.376452 2.156809 2.157454 21 21 F 0.000000 Stoichiometry C9H8F3S(1+) Framework group C1[X(C9H8F3S)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900008 0.271524 -0.001238 2 6 0 0.307732 -0.447770 -0.002059 3 6 0 1.509343 0.231827 -0.002990 4 6 0 1.524385 1.619436 -0.002710 5 6 0 0.328421 2.344654 -0.001531 6 6 0 -0.874866 1.683925 -0.000991 7 6 0 -2.103746 -0.478443 -0.001530 8 16 0 -3.623846 0.153275 0.005507 9 6 0 -4.682974 -1.307379 -0.004928 10 1 0 0.297937 -1.531911 -0.002860 11 6 0 2.791003 -0.571879 0.000169 12 1 0 0.357221 3.425232 -0.001644 13 1 0 -1.800179 2.247121 -0.001136 14 1 0 -2.018482 -1.562818 -0.005731 15 1 0 -5.701787 -0.933055 0.063244 16 1 0 -4.549517 -1.847908 -0.938609 17 1 0 -4.459126 -1.929617 0.857631 18 1 0 2.472884 2.141092 -0.004233 19 9 0 2.870825 -1.315920 1.103609 20 9 0 2.823396 -1.400079 -1.044263 21 9 0 3.859872 0.212010 -0.053561 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6125538 0.3104191 0.2731240 Standard basis: def2TZVP (5D, 7F) There are 522 symmetry adapted cartesian basis functions of A symmetry. There are 457 symmetry adapted basis functions of A symmetry. 457 basis functions, 745 primitive gaussians, 522 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 872.5253892659 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14142 LenP2D= 33061. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 7.49D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Initial guess from the checkpoint file: "4-thionium_3cf3_3_1_m062x.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001078 -0.000113 0.000007 Ang= 0.12 deg. ExpMin= 9.52D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -1045.23720531 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14142 LenP2D= 33061. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000136235 -0.000004125 0.000050636 2 6 -0.000070062 -0.000027483 -0.000080745 3 6 0.000052203 -0.000005302 0.000012057 4 6 -0.000015105 0.000025230 0.000023561 5 6 0.000016594 0.000000263 0.000027747 6 6 -0.000084686 -0.000008287 0.000024711 7 6 -0.000230482 0.000023219 -0.000233139 8 16 0.000036605 -0.000022026 0.000230148 9 6 0.000146965 -0.000029435 -0.000066201 10 1 0.000016937 -0.000024895 0.000010049 11 6 0.000018872 0.000008613 0.000022513 12 1 -0.000002889 -0.000009967 -0.000005645 13 1 0.000027224 0.000002325 -0.000006084 14 1 0.000047911 0.000015012 0.000026947 15 1 -0.000013216 0.000006011 0.000002094 16 1 -0.000023517 0.000013814 0.000007025 17 1 -0.000013999 0.000026484 0.000019867 18 1 0.000000650 -0.000008689 0.000003652 19 9 -0.000050944 -0.000005130 -0.000013900 20 9 -0.000037158 0.000024348 -0.000015149 21 9 0.000041862 0.000000021 -0.000040142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233139 RMS 0.000063381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000238006 RMS 0.000035815 Search for a local minimum. Step number 9 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -1.41D-06 DEPred=-8.30D-07 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 2.72D-02 DXNew= 1.0359D+00 8.1503D-02 Trust test= 1.69D+00 RLast= 2.72D-02 DXMaxT set to 6.16D-01 ITU= 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00041 0.00566 0.01006 0.01405 0.01696 Eigenvalues --- 0.02019 0.02053 0.02071 0.02116 0.02134 Eigenvalues --- 0.02161 0.02185 0.02805 0.04132 0.10082 Eigenvalues --- 0.10521 0.10750 0.11520 0.15413 0.15899 Eigenvalues --- 0.16000 0.16000 0.16007 0.16027 0.16616 Eigenvalues --- 0.16960 0.22008 0.22216 0.23532 0.24062 Eigenvalues --- 0.24969 0.24999 0.25031 0.25402 0.26699 Eigenvalues --- 0.28740 0.30344 0.34398 0.34671 0.34730 Eigenvalues --- 0.34862 0.35450 0.35489 0.35680 0.35733 Eigenvalues --- 0.35875 0.37169 0.41311 0.41969 0.44888 Eigenvalues --- 0.44964 0.46273 0.47459 0.57571 0.58970 Eigenvalues --- 0.59208 0.78496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-5.08521276D-06. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.67017 1.31442 -1.85771 -0.12825 0.00137 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00837227 RMS(Int)= 0.00005614 Iteration 2 RMS(Cart)= 0.00005868 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65641 0.00007 -0.00069 0.00030 -0.00039 2.65602 R2 2.66947 0.00004 -0.00042 0.00018 -0.00024 2.66924 R3 2.68011 -0.00005 0.00059 0.00001 0.00060 2.68071 R4 2.60873 -0.00002 0.00014 0.00005 0.00019 2.60892 R5 2.04881 -0.00000 0.00002 -0.00002 0.00001 2.04882 R6 2.62235 0.00004 -0.00039 0.00017 -0.00022 2.62213 R7 2.85880 0.00006 -0.00116 0.00087 -0.00030 2.85851 R8 2.64310 0.00002 -0.00010 0.00009 -0.00001 2.64308 R9 2.04560 -0.00000 0.00004 -0.00004 -0.00001 2.04560 R10 2.59414 -0.00001 0.00008 -0.00005 0.00003 2.59417 R11 2.04272 0.00000 -0.00001 0.00001 0.00000 2.04272 R12 2.04701 0.00000 0.00002 -0.00000 0.00002 2.04703 R13 3.11078 0.00024 -0.00249 0.00080 -0.00169 3.10908 R14 2.05551 0.00001 -0.00013 0.00005 -0.00007 2.05544 R15 3.40957 0.00010 -0.00184 0.00042 -0.00141 3.40815 R16 2.05516 -0.00000 0.00006 -0.00002 0.00004 2.05520 R17 2.05428 -0.00002 0.00023 -0.00007 0.00016 2.05444 R18 2.05390 0.00001 -0.00002 0.00006 0.00003 2.05393 R19 2.51947 -0.00001 0.00009 -0.00012 -0.00003 2.51944 R20 2.51965 -0.00002 0.00042 -0.00018 0.00024 2.51989 R21 2.50690 -0.00004 0.00014 -0.00012 0.00002 2.50692 A1 2.09015 -0.00001 0.00019 -0.00018 0.00002 2.09017 A2 2.04725 0.00001 -0.00019 0.00005 -0.00014 2.04711 A3 2.14578 0.00001 -0.00001 0.00013 0.00012 2.14590 A4 2.08972 0.00001 -0.00024 0.00021 -0.00003 2.08969 A5 2.09892 -0.00003 0.00072 -0.00033 0.00039 2.09931 A6 2.09455 0.00002 -0.00048 0.00012 -0.00036 2.09419 A7 2.09636 -0.00002 0.00039 -0.00025 0.00014 2.09650 A8 2.06678 0.00002 -0.00024 0.00008 -0.00016 2.06661 A9 2.12005 -0.00000 -0.00015 0.00017 0.00002 2.12007 A10 2.10506 0.00002 -0.00039 0.00015 -0.00024 2.10482 A11 2.08446 -0.00001 0.00012 -0.00004 0.00009 2.08455 A12 2.09366 -0.00001 0.00027 -0.00012 0.00015 2.09381 A13 2.09433 -0.00000 0.00009 -0.00000 0.00009 2.09443 A14 2.08925 -0.00001 0.00018 -0.00007 0.00011 2.08937 A15 2.09960 0.00001 -0.00027 0.00007 -0.00021 2.09939 A16 2.09075 0.00000 -0.00004 0.00005 0.00001 2.09076 A17 2.09976 -0.00003 0.00068 -0.00027 0.00041 2.10016 A18 2.09268 0.00002 -0.00063 0.00022 -0.00042 2.09226 A19 2.19054 0.00004 -0.00074 0.00027 -0.00047 2.19007 A20 2.04951 0.00004 -0.00107 0.00042 -0.00064 2.04887 A21 2.04314 -0.00008 0.00180 -0.00069 0.00111 2.04425 A22 1.80428 -0.00002 0.00060 -0.00039 0.00021 1.80449 A23 1.84514 -0.00002 0.00063 -0.00028 0.00035 1.84549 A24 1.91287 -0.00001 0.00117 -0.00002 0.00115 1.91402 A25 1.91557 -0.00002 0.00006 -0.00020 -0.00014 1.91543 A26 1.91770 0.00002 -0.00090 0.00023 -0.00068 1.91703 A27 1.91797 -0.00000 0.00005 -0.00002 0.00003 1.91800 A28 1.95161 0.00003 -0.00091 0.00026 -0.00066 1.95095 A29 1.92723 0.00004 -0.00091 0.00081 -0.00011 1.92712 A30 1.92724 0.00005 -0.00107 0.00083 -0.00024 1.92700 A31 1.94830 0.00005 -0.00112 0.00115 0.00003 1.94833 A32 1.87570 -0.00003 0.00064 -0.00090 -0.00027 1.87544 A33 1.89130 -0.00006 0.00106 -0.00092 0.00015 1.89145 A34 1.89203 -0.00006 0.00154 -0.00111 0.00044 1.89247 D1 -0.00031 0.00001 -0.00192 0.00086 -0.00105 -0.00136 D2 -3.14095 0.00001 -0.00060 0.00039 -0.00021 -3.14115 D3 3.14062 0.00002 -0.00342 0.00110 -0.00231 3.13830 D4 -0.00002 0.00001 -0.00210 0.00063 -0.00147 -0.00149 D5 -0.00002 -0.00000 0.00069 -0.00016 0.00053 0.00051 D6 3.14076 -0.00000 0.00110 -0.00037 0.00074 3.14150 D7 -3.14091 -0.00001 0.00228 -0.00042 0.00186 -3.13905 D8 -0.00013 -0.00001 0.00269 -0.00062 0.00207 0.00195 D9 3.13696 0.00001 0.00075 0.00010 0.00085 3.13781 D10 -0.00348 0.00000 0.00058 0.00011 0.00069 -0.00279 D11 -0.00532 0.00001 -0.00080 0.00035 -0.00045 -0.00577 D12 3.13742 0.00001 -0.00097 0.00036 -0.00062 3.13681 D13 0.00034 -0.00001 0.00167 -0.00092 0.00075 0.00109 D14 3.13857 -0.00002 0.00031 -0.00084 -0.00053 3.13804 D15 3.14097 -0.00001 0.00035 -0.00045 -0.00009 3.14088 D16 -0.00398 -0.00001 -0.00100 -0.00037 -0.00137 -0.00535 D17 -0.00004 0.00000 -0.00020 0.00028 0.00008 0.00005 D18 -3.14076 0.00001 0.00004 0.00031 0.00035 -3.14041 D19 -3.13816 0.00001 0.00120 0.00020 0.00140 -3.13676 D20 0.00430 0.00001 0.00144 0.00022 0.00166 0.00596 D21 -1.07897 -0.00003 -0.01451 -0.00028 -0.01479 -1.09376 D22 0.99301 -0.00000 -0.01497 -0.00037 -0.01534 0.97767 D23 3.09908 -0.00002 -0.01449 -0.00043 -0.01492 3.08415 D24 2.05921 -0.00004 -0.01588 -0.00020 -0.01608 2.04313 D25 -2.15200 -0.00001 -0.01634 -0.00029 -0.01663 -2.16862 D26 -0.04593 -0.00002 -0.01586 -0.00035 -0.01622 -0.06214 D27 -0.00030 0.00001 -0.00104 0.00043 -0.00062 -0.00091 D28 -3.14126 0.00000 -0.00056 0.00030 -0.00025 -3.14151 D29 3.14042 0.00000 -0.00128 0.00040 -0.00088 3.13954 D30 -0.00054 0.00000 -0.00080 0.00028 -0.00052 -0.00106 D31 0.00032 -0.00001 0.00078 -0.00047 0.00030 0.00062 D32 -3.14047 -0.00000 0.00036 -0.00027 0.00009 -3.14037 D33 3.14127 -0.00001 0.00029 -0.00035 -0.00006 3.14121 D34 0.00049 -0.00000 -0.00012 -0.00015 -0.00027 0.00022 D35 3.13793 -0.00001 0.00093 0.00003 0.00096 3.13889 D36 -0.00481 -0.00001 0.00110 0.00003 0.00113 -0.00368 D37 3.08056 0.00001 0.01500 -0.00064 0.01436 3.09492 D38 -1.13671 0.00002 0.01489 -0.00054 0.01435 -1.12236 D39 1.01295 0.00003 0.01456 -0.00036 0.01420 1.02715 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.037977 0.001800 NO RMS Displacement 0.008373 0.001200 NO Predicted change in Energy=-3.554630D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236587 -0.451322 0.368803 2 6 0 -0.202633 -0.191115 -0.940708 3 6 0 -1.536344 -0.350364 -1.259859 4 6 0 -2.439483 -0.764388 -0.291210 5 6 0 -2.012876 -1.024614 1.015135 6 6 0 -0.689944 -0.872055 1.348436 7 6 0 1.618050 -0.274945 0.638602 8 16 0 2.345157 -0.516412 2.094582 9 6 0 4.076068 -0.130791 1.766068 10 1 0 0.501302 0.131846 -1.699415 11 6 0 -1.977141 -0.057564 -2.676933 12 1 0 -2.728704 -1.346523 1.758402 13 1 0 -0.361545 -1.075242 2.360507 14 1 0 2.251463 0.047836 -0.184607 15 1 0 4.587179 -0.232011 2.720697 16 1 0 4.481046 -0.844780 1.053229 17 1 0 4.162766 0.891297 1.406684 18 1 0 -3.482467 -0.886709 -0.553879 19 9 0 -1.765825 1.224825 -2.974138 20 9 0 -1.275479 -0.789698 -3.542835 21 9 0 -3.265476 -0.320672 -2.852562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405504 0.000000 3 C 2.409568 1.380581 0.000000 4 C 2.773982 2.398747 1.387572 0.000000 5 C 2.409666 2.792315 2.420185 1.398660 0.000000 6 C 1.412500 2.437485 2.791372 2.400191 1.372776 7 C 1.418570 2.411666 3.682396 4.191381 3.726580 8 S 2.725550 3.976184 5.132826 5.352222 4.518399 9 C 4.098379 5.063354 6.379939 6.861941 6.199844 10 H 2.165107 1.084189 2.139566 3.381493 3.876504 11 C 3.785782 2.486200 1.512658 2.530817 3.816783 12 H 3.394897 3.873139 3.394695 2.150219 1.080963 13 H 2.171157 3.421250 3.874616 3.383203 2.130606 14 H 2.148289 2.579025 3.957551 4.761937 4.557863 15 H 4.950470 6.029084 7.304545 7.663484 6.862790 16 H 4.317254 5.132242 6.465586 7.050369 6.496523 17 H 4.277232 5.073320 6.413426 7.015257 6.477854 18 H 3.856457 3.375025 2.138566 1.082484 2.154187 19 F 4.241978 2.929725 2.339366 3.407181 4.586427 20 F 4.207345 2.877563 2.339454 3.453782 4.623206 21 F 4.760116 3.612891 2.351060 2.727576 4.125969 6 7 8 9 10 6 C 0.000000 7 C 2.487416 0.000000 8 S 3.145641 1.645256 0.000000 9 C 4.841359 2.708101 1.803518 0.000000 10 H 3.422906 2.622771 4.267840 4.985730 0.000000 11 C 4.303937 4.895449 6.454468 7.509125 2.670974 12 H 2.133011 4.614813 5.152298 6.912524 4.957320 13 H 1.083244 2.743032 2.776552 4.575779 4.322561 14 H 3.442135 1.087692 2.349863 2.676981 2.316196 15 H 5.490062 3.626664 2.345115 1.087565 6.030272 16 H 5.179481 2.948453 2.398804 1.087165 4.936518 17 H 5.163487 2.902698 2.399698 1.086893 4.861166 18 H 3.378935 5.273664 6.411916 7.942607 4.268504 19 F 4.923319 5.172215 6.754554 7.644276 2.821239 20 F 4.926882 5.110958 6.705532 7.566879 2.721101 21 F 4.958404 6.003261 7.482764 8.675602 3.965242 11 12 13 14 15 11 C 0.000000 12 H 4.679579 0.000000 13 H 5.387172 2.457553 0.000000 14 H 4.909571 5.524635 3.816637 0.000000 15 H 8.500303 7.462593 5.032955 3.738272 0.000000 16 H 7.499466 7.261509 5.021232 2.701859 1.779663 17 H 7.434698 7.254234 5.024584 2.626160 1.780050 18 H 2.731455 2.475123 4.274265 5.821313 8.733307 19 F 1.333231 5.471371 5.976683 5.030446 8.655298 20 F 1.333468 5.524947 5.980490 4.941505 8.597302 21 F 1.326604 4.754102 6.014838 6.139250 9.629812 16 17 18 19 20 16 H 0.000000 17 H 1.800054 0.000000 18 H 8.124167 8.090408 0.000000 19 F 7.715332 7.379095 3.641852 0.000000 20 F 7.366438 7.543076 3.716728 2.149920 0.000000 21 F 8.691288 8.648054 2.377272 2.156918 2.157905 21 21 F 0.000000 Stoichiometry C9H8F3S(1+) Framework group C1[X(C9H8F3S)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.899984 0.271488 0.000145 2 6 0 0.307587 -0.447686 -0.000993 3 6 0 1.509258 0.232009 -0.003686 4 6 0 1.524440 1.619498 -0.003958 5 6 0 0.328388 2.344551 -0.001464 6 6 0 -0.874888 1.683765 0.000198 7 6 0 -2.103877 -0.478831 -0.001229 8 16 0 -3.622954 0.153024 0.004803 9 6 0 -4.682404 -1.306477 -0.005071 10 1 0 0.298228 -1.531835 -0.001454 11 6 0 2.790690 -0.571765 -0.000122 12 1 0 0.356921 3.425138 -0.001790 13 1 0 -1.799997 2.247316 0.000984 14 1 0 -2.017752 -1.563098 -0.005773 15 1 0 -5.701871 -0.931342 0.047450 16 1 0 -4.538944 -1.856438 -0.931834 17 1 0 -4.469114 -1.920959 0.865708 18 1 0 2.472941 2.141136 -0.007194 19 9 0 2.879668 -1.300218 1.112956 20 9 0 2.813561 -1.414987 -1.032880 21 9 0 3.859170 0.211027 -0.074061 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6127538 0.3105131 0.2732006 Standard basis: def2TZVP (5D, 7F) There are 522 symmetry adapted cartesian basis functions of A symmetry. There are 457 symmetry adapted basis functions of A symmetry. 457 basis functions, 745 primitive gaussians, 522 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 872.6111666817 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14144 LenP2D= 33063. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 7.49D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Initial guess from the checkpoint file: "4-thionium_3cf3_3_1_m062x.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 0.001815 -0.000192 0.000017 Ang= 0.21 deg. ExpMin= 9.52D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -1045.23720575 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14144 LenP2D= 33063. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000351969 -0.000012442 0.000089165 2 6 -0.000182463 -0.000073569 -0.000216190 3 6 0.000140614 0.000039468 0.000032266 4 6 -0.000025162 0.000013729 0.000074019 5 6 0.000008773 -0.000017497 0.000048746 6 6 -0.000174158 -0.000001634 0.000097482 7 6 -0.000726094 0.000119449 -0.000674225 8 16 0.000122235 -0.000172562 0.000699371 9 6 0.000488453 -0.000005589 -0.000152374 10 1 0.000037856 -0.000044602 0.000033624 11 6 0.000111320 -0.000000182 -0.000008338 12 1 -0.000013187 -0.000011318 -0.000015221 13 1 0.000064542 -0.000008343 -0.000028488 14 1 0.000119606 0.000027473 0.000048466 15 1 -0.000044027 0.000038687 0.000011700 16 1 -0.000105242 0.000011767 0.000037159 17 1 -0.000015307 0.000045866 0.000045443 18 1 -0.000003708 -0.000006337 0.000011808 19 9 -0.000121185 0.000015682 -0.000031782 20 9 -0.000155819 0.000028155 -0.000011182 21 9 0.000120983 0.000013798 -0.000091447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000726094 RMS 0.000187105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000783896 RMS 0.000108091 Search for a local minimum. Step number 10 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= -4.46D-07 DEPred=-3.55D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 4.62D-02 DXMaxT set to 6.16D-01 ITU= 0 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00049 0.00551 0.01008 0.01405 0.01693 Eigenvalues --- 0.02018 0.02032 0.02070 0.02101 0.02134 Eigenvalues --- 0.02145 0.02170 0.02716 0.04101 0.10069 Eigenvalues --- 0.10466 0.10748 0.11543 0.14624 0.15907 Eigenvalues --- 0.16000 0.16000 0.16007 0.16020 0.16548 Eigenvalues --- 0.17068 0.22001 0.22114 0.23519 0.23983 Eigenvalues --- 0.24973 0.24997 0.25047 0.25369 0.26494 Eigenvalues --- 0.28664 0.30311 0.34428 0.34669 0.34717 Eigenvalues --- 0.34973 0.35461 0.35489 0.35680 0.35725 Eigenvalues --- 0.35941 0.36968 0.41248 0.41986 0.44810 Eigenvalues --- 0.44964 0.46299 0.46892 0.51531 0.58981 Eigenvalues --- 0.59208 0.61695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-4.57488046D-06. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.23289 -2.00000 1.76711 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00567946 RMS(Int)= 0.00002613 Iteration 2 RMS(Cart)= 0.00002731 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65602 0.00019 0.00023 0.00004 0.00028 2.65629 R2 2.66924 0.00011 0.00012 0.00004 0.00016 2.66939 R3 2.68071 -0.00015 -0.00042 0.00010 -0.00031 2.68040 R4 2.60892 -0.00006 -0.00015 0.00003 -0.00012 2.60880 R5 2.04882 -0.00001 -0.00000 -0.00001 -0.00001 2.04881 R6 2.62213 0.00012 0.00013 -0.00005 0.00007 2.62220 R7 2.85851 0.00016 0.00018 -0.00017 0.00001 2.85852 R8 2.64308 0.00003 -0.00000 0.00006 0.00006 2.64315 R9 2.04560 0.00000 0.00000 0.00002 0.00002 2.04562 R10 2.59417 -0.00001 -0.00004 -0.00008 -0.00011 2.59406 R11 2.04272 0.00000 -0.00000 0.00000 -0.00000 2.04272 R12 2.04703 -0.00001 -0.00002 0.00005 0.00004 2.04707 R13 3.10908 0.00078 0.00113 -0.00024 0.00088 3.10997 R14 2.05544 0.00004 0.00001 -0.00004 -0.00003 2.05541 R15 3.40815 0.00034 0.00097 -0.00042 0.00055 3.40870 R16 2.05520 -0.00001 -0.00000 0.00003 0.00003 2.05523 R17 2.05444 -0.00007 -0.00009 -0.00000 -0.00009 2.05435 R18 2.05393 0.00002 -0.00009 0.00011 0.00002 2.05395 R19 2.51944 0.00000 0.00003 -0.00001 0.00003 2.51947 R20 2.51989 -0.00009 -0.00016 0.00020 0.00005 2.51994 R21 2.50692 -0.00011 -0.00003 -0.00008 -0.00011 2.50681 A1 2.09017 -0.00002 0.00002 -0.00014 -0.00012 2.09006 A2 2.04711 0.00003 0.00009 -0.00006 0.00003 2.04714 A3 2.14590 -0.00001 -0.00011 0.00020 0.00009 2.14599 A4 2.08969 0.00002 0.00000 0.00004 0.00004 2.08973 A5 2.09931 -0.00006 -0.00019 -0.00003 -0.00022 2.09908 A6 2.09419 0.00005 0.00019 -0.00000 0.00018 2.09437 A7 2.09650 -0.00005 -0.00010 0.00007 -0.00003 2.09647 A8 2.06661 0.00006 0.00009 0.00005 0.00014 2.06675 A9 2.12007 -0.00001 0.00001 -0.00012 -0.00011 2.11995 A10 2.10482 0.00006 0.00016 -0.00009 0.00007 2.10489 A11 2.08455 -0.00002 -0.00007 0.00006 -0.00001 2.08454 A12 2.09381 -0.00004 -0.00009 0.00003 -0.00006 2.09376 A13 2.09443 -0.00001 -0.00005 0.00002 -0.00003 2.09440 A14 2.08937 -0.00002 -0.00005 -0.00001 -0.00005 2.08931 A15 2.09939 0.00003 0.00010 -0.00002 0.00008 2.09947 A16 2.09076 -0.00000 -0.00003 0.00010 0.00007 2.09083 A17 2.10016 -0.00007 -0.00019 -0.00013 -0.00032 2.09985 A18 2.09226 0.00007 0.00022 0.00002 0.00025 2.09251 A19 2.19007 0.00012 0.00030 -0.00007 0.00023 2.19030 A20 2.04887 0.00007 0.00024 0.00025 0.00049 2.04936 A21 2.04425 -0.00019 -0.00054 -0.00019 -0.00072 2.04353 A22 1.80449 0.00003 0.00022 0.00002 0.00025 1.80474 A23 1.84549 -0.00004 -0.00004 0.00017 0.00014 1.84563 A24 1.91402 -0.00010 -0.00060 0.00108 0.00048 1.91450 A25 1.91543 -0.00001 0.00002 -0.00069 -0.00067 1.91476 A26 1.91703 0.00008 0.00032 -0.00030 0.00002 1.91704 A27 1.91800 -0.00001 -0.00005 -0.00015 -0.00020 1.91780 A28 1.95095 0.00008 0.00032 -0.00010 0.00022 1.95118 A29 1.92712 0.00009 0.00014 -0.00011 0.00002 1.92714 A30 1.92700 0.00014 0.00017 -0.00000 0.00017 1.92716 A31 1.94833 0.00009 -0.00008 -0.00018 -0.00026 1.94807 A32 1.87544 -0.00003 0.00025 0.00015 0.00040 1.87583 A33 1.89145 -0.00014 -0.00012 -0.00004 -0.00017 1.89128 A34 1.89247 -0.00018 -0.00035 0.00022 -0.00014 1.89233 D1 -0.00136 0.00004 0.00071 0.00014 0.00086 -0.00051 D2 -3.14115 0.00001 -0.00007 0.00088 0.00081 -3.14034 D3 3.13830 0.00005 0.00153 -0.00044 0.00109 3.13939 D4 -0.00149 0.00003 0.00075 0.00030 0.00104 -0.00044 D5 0.00051 -0.00001 -0.00035 0.00030 -0.00005 0.00045 D6 3.14150 -0.00002 -0.00042 0.00036 -0.00007 3.14143 D7 -3.13905 -0.00003 -0.00121 0.00092 -0.00030 -3.13934 D8 0.00195 -0.00003 -0.00129 0.00098 -0.00031 0.00164 D9 3.13781 0.00001 -0.00069 0.00114 0.00045 3.13826 D10 -0.00279 0.00000 -0.00054 0.00104 0.00049 -0.00230 D11 -0.00577 0.00003 0.00016 0.00053 0.00069 -0.00508 D12 3.13681 0.00002 0.00030 0.00043 0.00073 3.13754 D13 0.00109 -0.00003 -0.00052 -0.00046 -0.00098 0.00011 D14 3.13804 -0.00004 0.00057 -0.00260 -0.00202 3.13602 D15 3.14088 -0.00001 0.00026 -0.00119 -0.00094 3.13994 D16 -0.00535 -0.00002 0.00135 -0.00333 -0.00198 -0.00733 D17 0.00005 0.00001 -0.00003 0.00034 0.00031 0.00035 D18 -3.14041 0.00001 -0.00027 0.00083 0.00056 -3.13985 D19 -3.13676 0.00001 -0.00116 0.00254 0.00138 -3.13538 D20 0.00596 0.00001 -0.00139 0.00303 0.00164 0.00760 D21 -1.09376 -0.00007 0.01213 -0.02454 -0.01242 -1.10617 D22 0.97767 0.00004 0.01263 -0.02444 -0.01181 0.96586 D23 3.08415 -0.00003 0.01224 -0.02429 -0.01205 3.07211 D24 2.04313 -0.00008 0.01323 -0.02671 -0.01348 2.02965 D25 -2.16862 0.00004 0.01373 -0.02661 -0.01287 -2.18150 D26 -0.06214 -0.00003 0.01335 -0.02646 -0.01311 -0.07525 D27 -0.00091 0.00002 0.00040 0.00010 0.00051 -0.00041 D28 -3.14151 0.00001 0.00004 0.00043 0.00047 -3.14104 D29 3.13954 0.00002 0.00064 -0.00039 0.00025 3.13979 D30 -0.00106 0.00001 0.00027 -0.00006 0.00021 -0.00085 D31 0.00062 -0.00002 -0.00021 -0.00042 -0.00062 0.00000 D32 -3.14037 -0.00001 -0.00013 -0.00048 -0.00061 -3.14098 D33 3.14121 -0.00001 0.00016 -0.00074 -0.00058 3.14063 D34 0.00022 0.00000 0.00023 -0.00080 -0.00057 -0.00035 D35 3.13889 -0.00002 -0.00025 0.00046 0.00021 3.13911 D36 -0.00368 -0.00001 -0.00039 0.00057 0.00017 -0.00351 D37 3.09492 -0.00001 -0.01117 0.01985 0.00868 3.10360 D38 -1.12236 0.00001 -0.01113 0.02015 0.00902 -1.11334 D39 1.02715 0.00003 -0.01111 0.02029 0.00918 1.03633 Item Value Threshold Converged? Maximum Force 0.000784 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.024934 0.001800 NO RMS Displacement 0.005680 0.001200 NO Predicted change in Energy=-2.173811D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236621 -0.451838 0.368635 2 6 0 -0.202291 -0.193618 -0.941530 3 6 0 -1.536210 -0.351320 -1.260316 4 6 0 -2.439808 -0.762966 -0.291028 5 6 0 -2.013505 -1.021983 1.015693 6 6 0 -0.690539 -0.870020 1.348884 7 6 0 1.617989 -0.275891 0.638330 8 16 0 2.345343 -0.515830 2.094968 9 6 0 4.076726 -0.131178 1.766213 10 1 0 0.502299 0.126626 -1.700771 11 6 0 -1.977208 -0.058223 -2.677271 12 1 0 -2.729690 -1.342443 1.759243 13 1 0 -0.362196 -1.071651 2.361304 14 1 0 2.252082 0.045492 -0.184883 15 1 0 4.589383 -0.240154 2.719176 16 1 0 4.479452 -0.840372 1.047409 17 1 0 4.164155 0.893526 1.414503 18 1 0 -3.482924 -0.884609 -0.553538 19 9 0 -1.778762 1.227345 -2.969634 20 9 0 -1.266783 -0.780427 -3.544405 21 9 0 -3.262435 -0.333867 -2.855980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405650 0.000000 3 C 2.409671 1.380520 0.000000 4 C 2.774028 2.398707 1.387610 0.000000 5 C 2.409734 2.792383 2.420292 1.398694 0.000000 6 C 1.412583 2.437601 2.791439 2.400148 1.372715 7 C 1.418404 2.411668 3.682325 4.191261 3.726500 8 S 2.725991 3.976754 5.133366 5.352730 4.518913 9 C 4.099080 5.064164 6.380705 6.862698 6.200623 10 H 2.165097 1.084183 2.139616 3.381531 3.876565 11 C 3.785963 2.486254 1.512663 2.530775 3.816823 12 H 3.394992 3.873205 3.394768 2.150217 1.080963 13 H 2.171055 3.421289 3.874702 3.383286 2.130717 14 H 2.148442 2.579464 3.957925 4.762217 4.558083 15 H 4.951403 6.030180 7.305587 7.664476 6.863763 16 H 4.314314 5.127659 6.461653 7.047948 6.495574 17 H 4.281281 5.079235 6.418603 7.018913 6.480101 18 H 3.856515 3.374990 2.138604 1.082496 2.154194 19 F 4.245640 2.935575 2.339398 3.401948 4.582293 20 F 4.204768 2.872707 2.339612 3.458432 4.627141 21 F 4.759774 3.612377 2.350809 2.727603 4.125916 6 7 8 9 10 6 C 0.000000 7 C 2.487404 0.000000 8 S 3.146215 1.645724 0.000000 9 C 4.842197 2.708958 1.803809 0.000000 10 H 3.422946 2.622628 4.268160 4.986278 0.000000 11 C 4.304004 4.895511 6.455084 7.509993 2.671269 12 H 2.133006 4.614790 5.152859 6.913358 4.957380 13 H 1.083263 2.742810 2.776803 4.576314 4.322461 14 H 3.442328 1.087677 2.349787 2.677184 2.316514 15 H 5.491085 3.627724 2.345496 1.087581 6.031145 16 H 5.178859 2.945158 2.399402 1.087117 4.930043 17 H 5.165507 2.907395 2.399458 1.086904 4.868496 18 H 3.378880 5.273556 6.412431 7.943376 4.268576 19 F 4.922678 5.178324 6.759962 7.652488 2.832814 20 F 4.927916 5.106048 6.702237 7.561565 2.711343 21 F 4.958123 6.002674 7.482791 8.675773 3.964819 11 12 13 14 15 11 C 0.000000 12 H 4.679541 0.000000 13 H 5.387257 2.457811 0.000000 14 H 4.910158 5.524857 3.816481 0.000000 15 H 8.501462 7.463601 5.033646 3.738734 0.000000 16 H 7.494895 7.261577 5.022087 2.695269 1.779649 17 H 7.440752 7.255584 5.024560 2.633101 1.779950 18 H 2.731362 2.475061 4.274369 5.821622 8.734307 19 F 1.333245 5.465377 5.975863 5.039773 8.664259 20 F 1.333492 5.530338 5.981679 4.934667 8.591799 21 F 1.326546 4.754085 6.014629 6.139102 9.630275 16 17 18 19 20 16 H 0.000000 17 H 1.800159 0.000000 18 H 8.121848 8.093996 0.000000 19 F 7.718635 7.392588 3.633461 0.000000 20 F 7.355784 7.542412 3.723898 2.150263 0.000000 21 F 8.685034 8.654349 2.377639 2.156754 2.157771 21 21 F 0.000000 Stoichiometry C9H8F3S(1+) Framework group C1[X(C9H8F3S)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.899982 0.271488 -0.000767 2 6 0 0.307685 -0.447807 -0.003100 3 6 0 1.509358 0.231764 -0.004879 4 6 0 1.524611 1.619289 -0.004236 5 6 0 0.328614 2.344498 -0.001364 6 6 0 -0.874665 1.683844 0.000363 7 6 0 -2.103785 -0.478664 -0.001792 8 16 0 -3.623396 0.153116 0.004978 9 6 0 -4.683140 -1.306535 -0.004367 10 1 0 0.298040 -1.531944 -0.005155 11 6 0 2.790837 -0.571937 0.000048 12 1 0 0.357328 3.425080 -0.001413 13 1 0 -1.799881 2.247255 0.002013 14 1 0 -2.018266 -1.562963 -0.006538 15 1 0 -5.702940 -0.931157 0.039574 16 1 0 -4.533807 -1.861752 -0.927003 17 1 0 -4.475483 -1.915860 0.871397 18 1 0 2.473154 2.140877 -0.007289 19 9 0 2.886216 -1.288373 1.120390 20 9 0 2.808406 -1.425800 -1.024066 21 9 0 3.858600 0.210281 -0.087954 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6127415 0.3104520 0.2731571 Standard basis: def2TZVP (5D, 7F) There are 522 symmetry adapted cartesian basis functions of A symmetry. There are 457 symmetry adapted basis functions of A symmetry. 457 basis functions, 745 primitive gaussians, 522 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 872.5661131552 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14143 LenP2D= 33058. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 7.49D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Initial guess from the checkpoint file: "4-thionium_3cf3_3_1_m062x.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001333 -0.000123 0.000006 Ang= 0.15 deg. ExpMin= 9.52D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -1045.23720908 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14143 LenP2D= 33058. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000213006 -0.000015859 0.000028002 2 6 -0.000104978 -0.000037969 -0.000111030 3 6 0.000169019 0.000019891 0.000022623 4 6 -0.000024231 0.000011817 0.000091601 5 6 -0.000043063 -0.000017434 0.000002785 6 6 -0.000042521 0.000016784 0.000099028 7 6 -0.000441992 0.000086168 -0.000409868 8 16 0.000051773 -0.000175773 0.000512059 9 6 0.000371796 0.000057909 -0.000148573 10 1 0.000019159 -0.000027387 0.000023903 11 6 0.000084424 -0.000046903 0.000011486 12 1 -0.000011687 0.000002714 -0.000008738 13 1 0.000036688 -0.000019285 -0.000033702 14 1 0.000084546 0.000014323 0.000001355 15 1 -0.000083688 0.000023735 0.000017459 16 1 -0.000120417 -0.000003179 0.000018358 17 1 0.000013245 0.000036902 0.000022734 18 1 0.000001427 -0.000003766 0.000013445 19 9 -0.000078693 -0.000050582 -0.000052368 20 9 -0.000131351 0.000111397 0.000012517 21 9 0.000037538 0.000016497 -0.000113076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000512059 RMS 0.000129492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000492014 RMS 0.000079412 Search for a local minimum. Step number 11 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 DE= -3.33D-06 DEPred=-2.17D-06 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 3.50D-02 DXNew= 1.0359D+00 1.0500D-01 Trust test= 1.53D+00 RLast= 3.50D-02 DXMaxT set to 6.16D-01 ITU= 1 0 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00010 0.00558 0.01014 0.01403 0.01667 Eigenvalues --- 0.01947 0.02042 0.02071 0.02115 0.02133 Eigenvalues --- 0.02156 0.02168 0.02770 0.04096 0.10031 Eigenvalues --- 0.10438 0.10758 0.11937 0.13345 0.15981 Eigenvalues --- 0.16000 0.16006 0.16010 0.16043 0.16794 Eigenvalues --- 0.18143 0.21813 0.22028 0.23454 0.23840 Eigenvalues --- 0.24852 0.24995 0.25183 0.25188 0.25913 Eigenvalues --- 0.28802 0.32787 0.34513 0.34533 0.34705 Eigenvalues --- 0.35063 0.35477 0.35538 0.35576 0.35696 Eigenvalues --- 0.35855 0.39144 0.40743 0.42200 0.43068 Eigenvalues --- 0.44949 0.45172 0.47048 0.48741 0.59037 Eigenvalues --- 0.59954 0.63496 Eigenvalue 1 is 9.64D-05 Eigenvector: D24 D25 D26 D21 D22 1 0.37672 0.37467 0.37273 0.34620 0.34415 D23 D39 D38 D37 D16 1 0.34220 -0.27036 -0.26891 -0.26501 0.04249 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.42012656D-05. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 2 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 0.00000 -2.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.07863354 RMS(Int)= 0.00511065 Iteration 2 RMS(Cart)= 0.00538227 RMS(Int)= 0.00001551 Iteration 3 RMS(Cart)= 0.00002144 RMS(Int)= 0.00000708 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65629 0.00011 -0.00023 0.00103 0.00081 2.65710 R2 2.66939 0.00006 -0.00016 0.00045 0.00028 2.66968 R3 2.68040 -0.00012 0.00058 -0.00168 -0.00111 2.67929 R4 2.60880 -0.00004 0.00016 -0.00053 -0.00037 2.60843 R5 2.04881 -0.00001 -0.00001 -0.00015 -0.00016 2.04865 R6 2.62220 0.00011 -0.00031 0.00046 0.00016 2.62236 R7 2.85852 0.00017 -0.00057 0.00044 -0.00013 2.85838 R8 2.64315 -0.00000 0.00010 0.00009 0.00019 2.64334 R9 2.04562 -0.00000 0.00003 0.00009 0.00012 2.04574 R10 2.59406 0.00003 -0.00016 -0.00028 -0.00044 2.59361 R11 2.04272 0.00000 0.00000 -0.00001 -0.00000 2.04272 R12 2.04707 -0.00002 0.00011 0.00005 0.00017 2.04724 R13 3.10997 0.00049 -0.00162 0.00329 0.00167 3.11163 R14 2.05541 0.00005 -0.00020 0.00000 -0.00020 2.05521 R15 3.40870 0.00021 -0.00172 0.00179 0.00007 3.40877 R16 2.05523 -0.00003 0.00015 0.00005 0.00020 2.05543 R17 2.05435 -0.00005 0.00014 -0.00050 -0.00035 2.05400 R18 2.05395 0.00003 0.00011 0.00016 0.00028 2.05423 R19 2.51947 -0.00005 -0.00001 -0.00023 -0.00024 2.51923 R20 2.51994 -0.00014 0.00057 -0.00004 0.00052 2.52046 R21 2.50681 -0.00003 -0.00018 -0.00029 -0.00047 2.50634 A1 2.09006 0.00001 -0.00019 -0.00020 -0.00039 2.08966 A2 2.04714 0.00003 -0.00023 0.00018 -0.00005 2.04709 A3 2.14599 -0.00003 0.00042 0.00002 0.00044 2.14643 A4 2.08973 0.00001 0.00003 0.00009 0.00012 2.08985 A5 2.09908 -0.00004 0.00033 -0.00065 -0.00032 2.09876 A6 2.09437 0.00003 -0.00036 0.00055 0.00019 2.09455 A7 2.09647 -0.00004 0.00023 -0.00023 -0.00003 2.09644 A8 2.06675 0.00006 -0.00005 0.00130 0.00120 2.06795 A9 2.11995 -0.00002 -0.00019 -0.00111 -0.00134 2.11861 A10 2.10489 0.00005 -0.00034 0.00039 0.00005 2.10494 A11 2.08454 -0.00001 0.00015 0.00002 0.00016 2.08470 A12 2.09376 -0.00004 0.00019 -0.00041 -0.00022 2.09353 A13 2.09440 -0.00001 0.00013 -0.00014 -0.00001 2.09439 A14 2.08931 -0.00001 0.00012 -0.00020 -0.00008 2.08923 A15 2.09947 0.00002 -0.00025 0.00034 0.00009 2.09957 A16 2.09083 -0.00001 0.00016 0.00009 0.00025 2.09107 A17 2.09985 -0.00003 0.00018 -0.00104 -0.00085 2.09900 A18 2.09251 0.00005 -0.00034 0.00094 0.00061 2.09311 A19 2.19030 0.00007 -0.00047 0.00067 0.00019 2.19049 A20 2.04936 0.00004 -0.00030 0.00165 0.00135 2.05071 A21 2.04353 -0.00010 0.00078 -0.00232 -0.00154 2.04198 A22 1.80474 -0.00013 0.00092 -0.00019 0.00073 1.80547 A23 1.84563 -0.00010 0.00098 -0.00052 0.00046 1.84609 A24 1.91450 -0.00014 0.00326 0.00211 0.00537 1.91987 A25 1.91476 0.00006 -0.00161 -0.00245 -0.00406 1.91070 A26 1.91704 0.00010 -0.00132 0.00043 -0.00089 1.91615 A27 1.91780 0.00001 -0.00033 -0.00066 -0.00100 1.91680 A28 1.95118 0.00007 -0.00087 0.00100 0.00014 1.95132 A29 1.92714 0.00009 -0.00017 0.00011 -0.00006 1.92708 A30 1.92716 0.00013 -0.00015 0.00120 0.00105 1.92821 A31 1.94807 0.00014 -0.00046 -0.00007 -0.00053 1.94755 A32 1.87583 -0.00010 0.00026 0.00029 0.00054 1.87637 A33 1.89128 -0.00014 -0.00004 -0.00137 -0.00141 1.88987 A34 1.89233 -0.00015 0.00060 -0.00020 0.00040 1.89273 D1 -0.00051 0.00002 -0.00040 0.00209 0.00170 0.00119 D2 -3.14034 0.00001 0.00121 0.00408 0.00528 -3.13506 D3 3.13939 0.00003 -0.00246 0.00295 0.00050 3.13988 D4 -0.00044 0.00002 -0.00085 0.00494 0.00408 0.00364 D5 0.00045 -0.00001 0.00095 0.00019 0.00114 0.00160 D6 3.14143 -0.00002 0.00135 -0.00018 0.00117 -3.14058 D7 -3.13934 -0.00002 0.00313 -0.00072 0.00241 -3.13693 D8 0.00164 -0.00003 0.00353 -0.00109 0.00244 0.00408 D9 3.13826 0.00000 0.00261 0.00230 0.00491 -3.14001 D10 -0.00230 -0.00000 0.00236 0.00141 0.00377 0.00147 D11 -0.00508 0.00002 0.00048 0.00319 0.00367 -0.00141 D12 3.13754 0.00001 0.00023 0.00230 0.00253 3.14007 D13 0.00011 -0.00001 -0.00046 -0.00239 -0.00284 -0.00273 D14 3.13602 -0.00002 -0.00510 -0.01244 -0.01755 3.11847 D15 3.13994 -0.00000 -0.00206 -0.00436 -0.00642 3.13352 D16 -0.00733 -0.00001 -0.00670 -0.01441 -0.02113 -0.02846 D17 0.00035 -0.00000 0.00078 0.00041 0.00119 0.00154 D18 -3.13985 0.00000 0.00182 0.00229 0.00411 -3.13574 D19 -3.13538 0.00001 0.00557 0.01077 0.01632 -3.11906 D20 0.00760 0.00001 0.00660 0.01264 0.01924 0.02684 D21 -1.10617 -0.00003 -0.05441 -0.10951 -0.16393 -1.27010 D22 0.96586 -0.00001 -0.05429 -0.10833 -0.16263 0.80323 D23 3.07211 -0.00002 -0.05394 -0.10782 -0.16176 2.91035 D24 2.02965 -0.00004 -0.05912 -0.11970 -0.17882 1.85083 D25 -2.18150 -0.00002 -0.05900 -0.11852 -0.17752 -2.35902 D26 -0.07525 -0.00002 -0.05865 -0.11800 -0.17665 -0.25190 D27 -0.00041 0.00001 -0.00022 0.00190 0.00167 0.00126 D28 -3.14104 0.00000 0.00042 0.00179 0.00222 -3.13883 D29 3.13979 0.00001 -0.00127 0.00001 -0.00126 3.13853 D30 -0.00085 0.00000 -0.00062 -0.00009 -0.00071 -0.00156 D31 0.00000 -0.00001 -0.00064 -0.00217 -0.00280 -0.00280 D32 -3.14098 0.00000 -0.00103 -0.00180 -0.00283 3.13937 D33 3.14063 0.00000 -0.00129 -0.00206 -0.00335 3.13728 D34 -0.00035 0.00001 -0.00168 -0.00169 -0.00338 -0.00373 D35 3.13911 0.00000 0.00235 0.00497 0.00732 -3.13676 D36 -0.00351 0.00001 0.00260 0.00586 0.00846 0.00495 D37 3.10360 0.00000 0.04608 0.07597 0.12205 -3.05754 D38 -1.11334 -0.00001 0.04675 0.07727 0.12403 -0.98931 D39 1.03633 0.00002 0.04675 0.07830 0.12505 1.16138 Item Value Threshold Converged? Maximum Force 0.000492 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.350147 0.001800 NO RMS Displacement 0.078968 0.001200 NO Predicted change in Energy=-1.497123D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236919 -0.451322 0.368494 2 6 0 -0.198331 -0.215437 -0.947548 3 6 0 -1.533854 -0.362594 -1.263801 4 6 0 -2.442621 -0.745012 -0.287280 5 6 0 -2.019966 -0.983550 1.024621 6 6 0 -0.696058 -0.838459 1.356164 7 6 0 1.619705 -0.286974 0.635148 8 16 0 2.345190 -0.511354 2.096187 9 6 0 4.079043 -0.139980 1.764984 10 1 0 0.511311 0.076106 -1.713501 11 6 0 -1.975869 -0.072199 -2.680921 12 1 0 -2.739895 -1.283300 1.773173 13 1 0 -0.370350 -1.021508 2.373052 14 1 0 2.258580 0.012398 -0.192515 15 1 0 4.610294 -0.360962 2.688024 16 1 0 4.449506 -0.776675 0.965739 17 1 0 4.183939 0.914506 1.522635 18 1 0 -3.486592 -0.862449 -0.548566 19 9 0 -1.958399 1.240319 -2.913726 20 9 0 -1.147551 -0.645797 -3.554885 21 9 0 -3.203302 -0.519157 -2.910478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406077 0.000000 3 C 2.409959 1.380323 0.000000 4 C 2.774208 2.398592 1.387694 0.000000 5 C 2.409834 2.792455 2.420490 1.398793 0.000000 6 C 1.412733 2.437823 2.791518 2.400026 1.372481 7 C 1.417819 2.411493 3.681937 4.190843 3.726139 8 S 2.726414 3.977611 5.134066 5.353377 4.519493 9 C 4.099882 5.065516 6.381827 6.863669 6.201424 10 H 2.165219 1.084100 2.139483 3.381428 3.876538 11 C 3.786700 2.486913 1.512592 2.529833 3.816222 12 H 3.395104 3.873268 3.394915 2.150254 1.080961 13 H 2.170746 3.421363 3.874869 3.383507 2.130948 14 H 2.148693 2.580387 3.958640 4.762767 4.558431 15 H 4.951241 6.030045 7.305305 7.664434 6.864028 16 H 4.267135 5.057474 6.398665 7.005175 6.473047 17 H 4.333185 5.155858 6.487555 7.066901 6.506848 18 H 3.856755 3.374977 2.138831 1.082560 2.154199 19 F 4.295817 3.013788 2.339192 3.327797 4.523269 20 F 4.165032 2.807924 2.340620 3.516290 4.674085 21 F 4.753040 3.602109 2.350131 2.740587 4.135330 6 7 8 9 10 6 C 0.000000 7 C 2.487320 0.000000 8 S 3.147034 1.646606 0.000000 9 C 4.843201 2.710439 1.803846 0.000000 10 H 3.423012 2.622311 4.268717 4.987511 0.000000 11 C 4.303850 4.895977 6.456405 7.512165 2.672818 12 H 2.132850 4.614529 5.153478 6.914128 4.957340 13 H 1.083353 2.742294 2.776882 4.576455 4.322268 14 H 3.442710 1.087571 2.349462 2.677519 2.317414 15 H 5.491742 3.628140 2.345972 1.087687 6.030432 16 H 5.160725 2.890826 2.403425 1.086929 4.838899 17 H 5.187964 2.967572 2.396463 1.087050 4.966255 18 H 3.378706 5.273198 6.413086 7.944388 4.268628 19 F 4.913938 5.265924 6.832896 7.761846 2.982516 20 F 4.935522 5.034167 6.644692 7.474901 2.581407 21 F 4.959079 5.990557 7.473455 8.662348 3.947841 11 12 13 14 15 11 C 0.000000 12 H 4.678617 0.000000 13 H 5.387162 2.458278 0.000000 14 H 4.912217 5.525172 3.816068 0.000000 15 H 8.502146 7.464111 5.034119 3.737306 0.000000 16 H 7.421580 7.252318 5.027076 2.600835 1.779026 17 H 7.522413 7.268604 5.021246 2.731766 1.779530 18 H 2.730149 2.474903 4.274589 5.822296 8.734218 19 F 1.333119 5.380187 5.965550 5.166788 8.780173 20 F 1.333769 5.597337 5.990463 4.831199 8.497519 21 F 1.326296 4.768149 6.016117 6.123891 9.613560 16 17 18 19 20 16 H 0.000000 17 H 1.800209 0.000000 18 H 8.079736 8.141529 0.000000 19 F 7.757561 7.583915 3.514397 0.000000 20 F 7.195847 7.525991 3.815234 2.150813 0.000000 21 F 8.582357 8.733798 2.403483 2.155354 2.158104 21 21 F 0.000000 Stoichiometry C9H8F3S(1+) Framework group C1[X(C9H8F3S)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900450 0.270953 -0.004938 2 6 0 0.307413 -0.448753 -0.016881 3 6 0 1.509133 0.230335 -0.017537 4 6 0 1.524811 1.617919 -0.009734 5 6 0 0.329004 2.343563 0.000719 6 6 0 -0.874277 1.683410 0.004839 7 6 0 -2.103874 -0.478698 -0.006996 8 16 0 -3.624314 0.153338 0.003308 9 6 0 -4.685056 -1.305663 0.003453 10 1 0 0.297167 -1.532718 -0.030561 11 6 0 2.791206 -0.572103 0.000216 12 1 0 0.358184 3.424125 0.004110 13 1 0 -1.799688 2.246583 0.015018 14 1 0 -2.020005 -1.562991 -0.016248 15 1 0 -5.702998 -0.931139 -0.077712 16 1 0 -4.454385 -1.933077 -0.853610 17 1 0 -4.563284 -1.842183 0.941001 18 1 0 2.473447 2.139444 -0.015847 19 9 0 2.981484 -1.118018 1.201456 20 9 0 2.732010 -1.565906 -0.887360 21 9 0 3.843520 0.183121 -0.284977 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6136517 0.3102740 0.2730505 Standard basis: def2TZVP (5D, 7F) There are 522 symmetry adapted cartesian basis functions of A symmetry. There are 457 symmetry adapted basis functions of A symmetry. 457 basis functions, 745 primitive gaussians, 522 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 872.5077381542 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14138 LenP2D= 33052. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 7.51D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Initial guess from the checkpoint file: "4-thionium_3cf3_3_1_m062x.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999828 0.018447 -0.001816 0.000016 Ang= 2.12 deg. ExpMin= 9.52D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -1045.23722176 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14138 LenP2D= 33052. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000314479 -0.000099392 -0.000091038 2 6 0.000046449 -0.000075787 0.000114593 3 6 0.000868483 0.000256748 -0.000215447 4 6 -0.000111155 -0.000060364 0.000309985 5 6 -0.000484311 -0.000051731 -0.000308415 6 6 0.000557648 0.000169707 0.000133412 7 6 0.000177978 0.000070113 0.000211293 8 16 -0.000109898 -0.000331206 0.000113363 9 6 0.000431556 0.000308752 0.000025626 10 1 -0.000078153 0.000034820 0.000081252 11 6 0.000333067 -0.000104205 -0.000207507 12 1 -0.000024155 0.000061360 0.000003301 13 1 -0.000049174 -0.000098885 -0.000074575 14 1 0.000007628 -0.000000407 -0.000134044 15 1 -0.000186034 0.000019635 0.000027628 16 1 -0.000316638 -0.000076913 -0.000049564 17 1 0.000093452 0.000023071 -0.000070812 18 1 -0.000071455 0.000008236 0.000002648 19 9 -0.000124660 -0.000094527 0.000023968 20 9 -0.000254882 0.000169274 0.000118653 21 9 -0.000391268 -0.000128298 -0.000014321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000868483 RMS 0.000217856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000835058 RMS 0.000173215 Search for a local minimum. Step number 12 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -1.27D-05 DEPred=-1.50D-05 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 4.71D-01 DXNew= 1.0359D+00 1.4132D+00 Trust test= 8.47D-01 RLast= 4.71D-01 DXMaxT set to 1.04D+00 ITU= 1 1 0 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00002 0.00586 0.01015 0.01407 0.01669 Eigenvalues --- 0.01948 0.02061 0.02081 0.02123 0.02134 Eigenvalues --- 0.02160 0.02198 0.02783 0.04095 0.10047 Eigenvalues --- 0.10445 0.10845 0.12435 0.13367 0.15985 Eigenvalues --- 0.16001 0.16009 0.16011 0.16092 0.16868 Eigenvalues --- 0.18536 0.21908 0.22031 0.23471 0.23843 Eigenvalues --- 0.24957 0.25105 0.25199 0.25944 0.28795 Eigenvalues --- 0.32476 0.34194 0.34517 0.34661 0.34843 Eigenvalues --- 0.35269 0.35479 0.35557 0.35690 0.35813 Eigenvalues --- 0.37788 0.39088 0.40993 0.42237 0.43768 Eigenvalues --- 0.45035 0.45212 0.47661 0.54507 0.59128 Eigenvalues --- 0.60252 0.86212 Eigenvalue 1 is 1.88D-05 Eigenvector: D24 D25 D26 D21 D22 1 0.38033 0.37642 0.37456 0.35010 0.34619 D23 D39 D38 D37 D16 1 0.34433 -0.26338 -0.26252 -0.25886 0.04132 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.12983525D-05. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.10438352 RMS(Int)= 0.06145962 Iteration 2 RMS(Cart)= 0.08903984 RMS(Int)= 0.01013940 Iteration 3 RMS(Cart)= 0.01375314 RMS(Int)= 0.00019320 Iteration 4 RMS(Cart)= 0.00023161 RMS(Int)= 0.00005942 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00005942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65710 0.00006 0.00161 -0.00030 0.00131 2.65842 R2 2.66968 -0.00011 0.00057 -0.00073 -0.00020 2.66948 R3 2.67929 0.00012 -0.00221 0.00138 -0.00083 2.67846 R4 2.60843 -0.00002 -0.00074 0.00007 -0.00063 2.60780 R5 2.04865 -0.00010 -0.00031 -0.00041 -0.00072 2.04793 R6 2.62236 0.00027 0.00032 0.00022 0.00057 2.62294 R7 2.85838 0.00018 -0.00027 -0.00079 -0.00106 2.85733 R8 2.64334 -0.00031 0.00038 -0.00090 -0.00053 2.64281 R9 2.04574 0.00007 0.00024 0.00039 0.00063 2.04637 R10 2.59361 0.00033 -0.00088 0.00073 -0.00019 2.59343 R11 2.04272 0.00000 -0.00001 0.00000 -0.00001 2.04272 R12 2.04724 -0.00007 0.00034 -0.00006 0.00028 2.04752 R13 3.11163 0.00002 0.00333 -0.00302 0.00031 3.11195 R14 2.05521 0.00011 -0.00040 -0.00001 -0.00041 2.05480 R15 3.40877 0.00008 0.00014 -0.00222 -0.00208 3.40669 R16 2.05543 -0.00007 0.00040 -0.00001 0.00039 2.05582 R17 2.05400 -0.00003 -0.00071 0.00018 -0.00053 2.05347 R18 2.05423 0.00005 0.00055 0.00025 0.00080 2.05503 R19 2.51923 -0.00010 -0.00048 -0.00008 -0.00056 2.51867 R20 2.52046 -0.00031 0.00105 0.00031 0.00135 2.52181 R21 2.50634 0.00041 -0.00094 0.00081 -0.00014 2.50620 A1 2.08966 0.00011 -0.00078 0.00049 -0.00029 2.08938 A2 2.04709 0.00004 -0.00011 -0.00019 -0.00030 2.04678 A3 2.14643 -0.00015 0.00088 -0.00031 0.00057 2.14700 A4 2.08985 -0.00008 0.00025 -0.00062 -0.00031 2.08954 A5 2.09876 0.00004 -0.00064 0.00095 0.00025 2.09901 A6 2.09455 0.00004 0.00037 -0.00033 -0.00002 2.09454 A7 2.09644 -0.00003 -0.00005 0.00035 0.00017 2.09661 A8 2.06795 0.00084 0.00240 0.00483 0.00692 2.07487 A9 2.11861 -0.00080 -0.00269 -0.00528 -0.00826 2.11035 A10 2.10494 0.00010 0.00011 0.00001 0.00019 2.10513 A11 2.08470 -0.00004 0.00032 0.00000 0.00028 2.08498 A12 2.09353 -0.00006 -0.00045 -0.00002 -0.00051 2.09302 A13 2.09439 -0.00006 -0.00002 -0.00024 -0.00026 2.09413 A14 2.08923 0.00001 -0.00017 0.00027 0.00009 2.08932 A15 2.09957 0.00005 0.00019 -0.00003 0.00016 2.09972 A16 2.09107 -0.00004 0.00049 0.00001 0.00047 2.09155 A17 2.09900 0.00007 -0.00170 0.00096 -0.00072 2.09828 A18 2.09311 -0.00003 0.00121 -0.00098 0.00025 2.09336 A19 2.19049 0.00003 0.00038 -0.00058 -0.00020 2.19029 A20 2.05071 -0.00009 0.00270 -0.00139 0.00131 2.05202 A21 2.04198 0.00006 -0.00308 0.00197 -0.00111 2.04087 A22 1.80547 -0.00035 0.00146 0.00025 0.00171 1.80718 A23 1.84609 -0.00019 0.00092 0.00068 0.00159 1.84768 A24 1.91987 -0.00051 0.01074 0.00016 0.01089 1.93076 A25 1.91070 0.00027 -0.00813 -0.00011 -0.00823 1.90247 A26 1.91615 0.00025 -0.00178 -0.00024 -0.00205 1.91411 A27 1.91680 0.00008 -0.00200 0.00062 -0.00140 1.91540 A28 1.95132 0.00008 0.00028 -0.00101 -0.00072 1.95059 A29 1.92708 0.00004 -0.00011 -0.00066 -0.00079 1.92630 A30 1.92821 0.00024 0.00210 0.00098 0.00308 1.93129 A31 1.94755 -0.00017 -0.00105 -0.00332 -0.00438 1.94317 A32 1.87637 -0.00003 0.00109 0.00196 0.00304 1.87941 A33 1.88987 -0.00005 -0.00281 -0.00033 -0.00316 1.88672 A34 1.89273 -0.00003 0.00080 0.00158 0.00238 1.89511 D1 0.00119 -0.00002 0.00339 -0.00240 0.00097 0.00215 D2 -3.13506 -0.00003 0.01057 -0.00016 0.01035 -3.12471 D3 3.13988 -0.00001 0.00099 -0.00440 -0.00341 3.13648 D4 0.00364 -0.00001 0.00817 -0.00215 0.00598 0.00962 D5 0.00160 -0.00001 0.00228 0.00081 0.00310 0.00469 D6 -3.14058 -0.00003 0.00234 0.00023 0.00258 -3.13800 D7 -3.13693 -0.00003 0.00483 0.00292 0.00774 -3.12919 D8 0.00408 -0.00005 0.00488 0.00234 0.00722 0.01130 D9 -3.14001 -0.00001 0.00982 0.00408 0.01390 -3.12611 D10 0.00147 -0.00002 0.00754 0.00274 0.01027 0.01174 D11 -0.00141 0.00001 0.00734 0.00202 0.00937 0.00795 D12 3.14007 0.00000 0.00506 0.00067 0.00574 -3.13738 D13 -0.00273 0.00004 -0.00569 0.00207 -0.00360 -0.00633 D14 3.11847 0.00003 -0.03509 -0.00345 -0.03871 3.07976 D15 3.13352 0.00004 -0.01284 -0.00016 -0.01296 3.12056 D16 -0.02846 0.00004 -0.04225 -0.00568 -0.04807 -0.07653 D17 0.00154 -0.00002 0.00238 -0.00016 0.00224 0.00378 D18 -3.13574 -0.00002 0.00821 0.00089 0.00915 -3.12660 D19 -3.11906 -0.00003 0.03265 0.00540 0.03789 -3.08116 D20 0.02684 -0.00004 0.03847 0.00645 0.04480 0.07164 D21 -1.27010 -0.00013 -0.32785 -0.08305 -0.41091 -1.68100 D22 0.80323 0.00000 -0.32526 -0.08042 -0.40569 0.39755 D23 2.91035 0.00002 -0.32351 -0.07998 -0.40351 2.50684 D24 1.85083 -0.00013 -0.35764 -0.08857 -0.44620 1.40464 D25 -2.35902 0.00001 -0.35505 -0.08594 -0.44098 -2.80000 D26 -0.25190 0.00003 -0.35330 -0.08550 -0.43880 -0.69070 D27 0.00126 -0.00001 0.00335 -0.00145 0.00187 0.00313 D28 -3.13883 -0.00002 0.00444 -0.00064 0.00380 -3.13503 D29 3.13853 -0.00001 -0.00251 -0.00251 -0.00508 3.13346 D30 -0.00156 -0.00001 -0.00142 -0.00170 -0.00314 -0.00470 D31 -0.00280 0.00003 -0.00560 0.00110 -0.00448 -0.00728 D32 3.13937 0.00005 -0.00566 0.00168 -0.00397 3.13541 D33 3.13728 0.00003 -0.00670 0.00028 -0.00643 3.13086 D34 -0.00373 0.00005 -0.00675 0.00086 -0.00591 -0.00964 D35 -3.13676 0.00004 0.01464 0.00228 0.01693 -3.11983 D36 0.00495 0.00004 0.01691 0.00362 0.02053 0.02548 D37 -3.05754 0.00004 0.24409 0.05710 0.30118 -2.75635 D38 -0.98931 -0.00003 0.24806 0.05729 0.30538 -0.68393 D39 1.16138 -0.00009 0.25011 0.05605 0.30614 1.46752 Item Value Threshold Converged? Maximum Force 0.000835 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.873972 0.001800 NO RMS Displacement 0.196737 0.001200 NO Predicted change in Energy=-4.237969D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.238811 -0.445034 0.368085 2 6 0 -0.187524 -0.263644 -0.960202 3 6 0 -1.525986 -0.388246 -1.272229 4 6 0 -2.446475 -0.698685 -0.280833 5 6 0 -2.032933 -0.884112 1.042210 6 6 0 -0.706625 -0.755766 1.370641 7 6 0 1.625521 -0.311347 0.629095 8 16 0 2.344559 -0.501092 2.098392 9 6 0 4.083911 -0.165653 1.763699 10 1 0 0.532100 -0.040472 -1.739164 11 6 0 -1.974526 -0.110053 -2.689149 12 1 0 -2.761432 -1.131478 1.801532 13 1 0 -0.387824 -0.893922 2.396924 14 1 0 2.273977 -0.066147 -0.208592 15 1 0 4.639488 -0.649717 2.564028 16 1 0 4.377983 -0.588258 0.806757 17 1 0 4.250454 0.908435 1.798349 18 1 0 -3.492183 -0.807638 -0.540215 19 9 0 -2.420885 1.141144 -2.797235 20 9 0 -0.957578 -0.252666 -3.541398 21 9 0 -2.951134 -0.929047 -3.055697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406773 0.000000 3 C 2.410054 1.379987 0.000000 4 C 2.774201 2.398679 1.387998 0.000000 5 C 2.409990 2.792878 2.420641 1.398515 0.000000 6 C 1.412629 2.438130 2.791269 2.399522 1.372382 7 C 1.417379 2.411488 3.681432 4.190364 3.725991 8 S 2.726038 3.977792 5.133706 5.352921 4.519365 9 C 4.100072 5.066992 6.382582 6.863686 6.201009 10 H 2.165684 1.083719 2.138854 3.381107 3.876489 11 C 3.789162 2.491229 1.512032 2.523729 3.811249 12 H 3.395207 3.873669 3.395103 2.150059 1.080958 13 H 2.170337 3.421647 3.874765 3.383274 2.131133 14 H 2.148956 2.581262 3.959140 4.763191 4.558842 15 H 4.922400 5.989098 7.266244 7.635870 6.847779 16 H 4.164816 4.906259 6.262510 6.911459 6.422056 17 H 4.468872 5.355280 6.669115 7.194073 6.577684 18 H 3.857046 3.375365 2.139548 1.082892 2.153910 19 F 4.428227 3.214968 2.337846 3.117356 4.358155 20 F 4.092970 2.693636 2.343203 3.612067 4.750219 21 F 4.704498 3.531487 2.346119 2.829773 4.199757 6 7 8 9 10 6 C 0.000000 7 C 2.487227 0.000000 8 S 3.147094 1.646771 0.000000 9 C 4.842723 2.711501 1.802744 0.000000 10 H 3.423006 2.622516 4.268959 4.990098 0.000000 11 C 4.301908 4.900163 6.459718 7.519016 2.681508 12 H 2.132853 4.614388 5.153315 6.913247 4.957235 13 H 1.083502 2.741928 2.776572 4.574688 4.322252 14 H 3.442896 1.087353 2.348688 2.678749 2.318932 15 H 5.478717 3.597563 2.346403 1.087892 5.979906 16 H 5.118521 2.772055 2.410546 1.086651 4.644631 17 H 5.246439 3.121746 2.389399 1.087475 5.219251 18 H 3.378372 5.272995 6.412782 7.944644 4.268592 19 F 4.889596 5.497533 7.026633 8.051224 3.351993 20 F 4.944109 4.906002 6.540111 7.319033 2.347811 21 F 4.965916 5.908046 7.402172 8.561613 3.828283 11 12 13 14 15 11 C 0.000000 12 H 4.672124 0.000000 13 H 5.385184 2.458646 0.000000 14 H 4.919844 5.525475 3.815640 0.000000 15 H 8.463586 7.455677 5.036013 3.691018 0.000000 16 H 7.266664 7.228825 5.033386 2.393820 1.777684 17 H 7.741145 7.302589 5.012026 2.980618 1.779171 18 H 2.721732 2.474398 4.274491 5.823090 8.705477 19 F 1.332822 5.140958 5.937518 5.495485 9.044291 20 F 1.334485 5.707285 5.999958 4.646002 8.292226 21 F 1.326225 4.865145 6.025186 6.012686 9.448644 16 17 18 19 20 16 H 0.000000 17 H 1.799891 0.000000 18 H 7.987613 8.268144 0.000000 19 F 7.886964 8.104339 3.168529 0.000000 20 F 6.891102 7.548818 3.967281 2.153544 0.000000 21 F 8.291601 8.876991 2.575874 2.152593 2.160478 21 21 F 0.000000 Stoichiometry C9H8F3S(1+) Framework group C1[X(C9H8F3S)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.902471 0.267065 -0.010524 2 6 0 0.304262 -0.455244 -0.043316 3 6 0 1.506896 0.221537 -0.045759 4 6 0 1.525410 1.609234 -0.023583 5 6 0 0.331579 2.337066 0.005971 6 6 0 -0.872751 1.679114 0.016982 7 6 0 -2.106943 -0.480048 -0.016026 8 16 0 -3.626201 0.155195 -0.002647 9 6 0 -4.691601 -1.298860 0.020407 10 1 0 0.291732 -1.538256 -0.080380 11 6 0 2.792303 -0.573334 0.000599 12 1 0 0.362979 3.417513 0.016821 13 1 0 -1.797134 2.243623 0.045685 14 1 0 -2.026587 -1.564281 -0.033871 15 1 0 -5.654200 -0.968344 -0.363877 16 1 0 -4.289581 -2.078147 -0.621388 17 1 0 -4.803293 -1.639774 1.047005 18 1 0 2.474977 2.129533 -0.039882 19 9 0 3.239001 -0.660356 1.253317 20 9 0 2.594272 -1.815072 -0.446302 21 9 0 3.737862 -0.005035 -0.735489 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6199591 0.3097164 0.2728097 Standard basis: def2TZVP (5D, 7F) There are 522 symmetry adapted cartesian basis functions of A symmetry. There are 457 symmetry adapted basis functions of A symmetry. 457 basis functions, 745 primitive gaussians, 522 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 872.5414485860 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14126 LenP2D= 33056. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 7.54D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Initial guess from the checkpoint file: "4-thionium_3cf3_3_1_m062x.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998937 0.045880 -0.004535 0.000151 Ang= 5.28 deg. ExpMin= 9.52D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -1045.23709992 A.U. after 18 cycles NFock= 18 Conv=0.92D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14126 LenP2D= 33056. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001093277 -0.000923718 0.000378496 2 6 -0.000107048 -0.000807244 0.000469713 3 6 0.004667196 0.002869070 -0.000871796 4 6 -0.000497002 -0.000912878 0.000935694 5 6 -0.001852484 -0.000445919 -0.001361286 6 6 0.002053741 0.000532685 -0.000001975 7 6 0.000159838 0.000141279 0.000656393 8 16 -0.000075620 -0.000217525 -0.000852050 9 6 0.001178805 -0.000019767 0.001198816 10 1 -0.000471957 0.000586282 0.000617323 11 6 0.000945403 0.000280125 -0.000082754 12 1 -0.000053469 0.000220039 0.000015706 13 1 -0.000184430 -0.000110785 -0.000102195 14 1 -0.000215702 0.000013183 -0.000191937 15 1 -0.000006713 0.000180091 0.000080798 16 1 -0.000752136 0.000052443 -0.000179905 17 1 0.000063473 -0.000029279 -0.000335292 18 1 -0.000483798 0.000417883 -0.000008673 19 9 -0.000386455 -0.000698585 0.000120226 20 9 -0.001882897 -0.000332113 -0.000059010 21 9 -0.001005468 -0.000795267 -0.000426294 ------------------------------------------------------------------- Cartesian Forces: Max 0.004667196 RMS 0.000970140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005098843 RMS 0.000894784 Search for a local minimum. Step number 13 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 DE= 1.22D-04 DEPred=-4.24D-05 R=-2.87D+00 Trust test=-2.87D+00 RLast= 1.17D+00 DXMaxT set to 5.18D-01 ITU= -1 1 1 0 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00021 0.00586 0.01015 0.01495 0.01674 Eigenvalues --- 0.01961 0.02074 0.02085 0.02131 0.02152 Eigenvalues --- 0.02172 0.02262 0.02796 0.04095 0.10043 Eigenvalues --- 0.10453 0.10888 0.12408 0.13359 0.15984 Eigenvalues --- 0.16001 0.16010 0.16011 0.16091 0.16867 Eigenvalues --- 0.18677 0.21955 0.22052 0.23459 0.23845 Eigenvalues --- 0.25012 0.25139 0.25205 0.26211 0.28794 Eigenvalues --- 0.32996 0.34495 0.34567 0.34711 0.35093 Eigenvalues --- 0.35183 0.35471 0.35560 0.35692 0.35898 Eigenvalues --- 0.38625 0.40019 0.41111 0.42752 0.43808 Eigenvalues --- 0.45196 0.45244 0.47759 0.54854 0.59143 Eigenvalues --- 0.60142 0.84514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.40791611D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.35576 0.64424 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.10350045 RMS(Int)= 0.02662715 Iteration 2 RMS(Cart)= 0.04147634 RMS(Int)= 0.00174284 Iteration 3 RMS(Cart)= 0.00184966 RMS(Int)= 0.00001236 Iteration 4 RMS(Cart)= 0.00000305 RMS(Int)= 0.00001220 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65842 0.00059 -0.00085 0.00016 -0.00068 2.65773 R2 2.66948 -0.00070 0.00013 -0.00021 -0.00008 2.66940 R3 2.67846 0.00042 0.00054 0.00004 0.00057 2.67903 R4 2.60780 -0.00027 0.00041 -0.00013 0.00028 2.60808 R5 2.04793 -0.00064 0.00046 -0.00023 0.00023 2.04816 R6 2.62294 0.00107 -0.00037 0.00029 -0.00008 2.62285 R7 2.85733 0.00083 0.00068 0.00013 0.00081 2.85814 R8 2.64281 -0.00139 0.00034 -0.00043 -0.00009 2.64272 R9 2.04637 0.00043 -0.00040 0.00018 -0.00022 2.04614 R10 2.59343 0.00113 0.00012 0.00032 0.00044 2.59387 R11 2.04272 -0.00000 0.00000 -0.00001 -0.00000 2.04271 R12 2.04752 -0.00014 -0.00018 -0.00004 -0.00022 2.04730 R13 3.11195 0.00011 -0.00020 -0.00009 -0.00029 3.11165 R14 2.05480 0.00002 0.00026 0.00000 0.00026 2.05506 R15 3.40669 0.00035 0.00134 0.00029 0.00163 3.40832 R16 2.05582 -0.00002 -0.00025 -0.00003 -0.00028 2.05554 R17 2.05347 -0.00007 0.00034 -0.00001 0.00033 2.05380 R18 2.05503 -0.00003 -0.00052 -0.00002 -0.00053 2.05450 R19 2.51867 -0.00054 0.00036 -0.00009 0.00027 2.51894 R20 2.52181 -0.00136 -0.00087 -0.00035 -0.00122 2.52059 R21 2.50620 0.00135 0.00009 0.00040 0.00049 2.50669 A1 2.08938 0.00036 0.00019 0.00024 0.00043 2.08980 A2 2.04678 0.00001 0.00019 -0.00002 0.00018 2.04696 A3 2.14700 -0.00037 -0.00037 -0.00022 -0.00058 2.14642 A4 2.08954 -0.00028 0.00020 -0.00024 -0.00003 2.08951 A5 2.09901 0.00008 -0.00016 -0.00003 -0.00019 2.09882 A6 2.09454 0.00020 0.00001 0.00028 0.00030 2.09483 A7 2.09661 -0.00025 -0.00011 -0.00002 -0.00014 2.09647 A8 2.07487 0.00510 -0.00446 0.00294 -0.00152 2.07334 A9 2.11035 -0.00482 0.00532 -0.00260 0.00271 2.11306 A10 2.10513 0.00050 -0.00012 0.00025 0.00013 2.10526 A11 2.08498 -0.00024 -0.00018 -0.00015 -0.00033 2.08465 A12 2.09302 -0.00026 0.00033 -0.00009 0.00024 2.09326 A13 2.09413 -0.00024 0.00016 -0.00019 -0.00003 2.09410 A14 2.08932 0.00009 -0.00006 0.00004 -0.00002 2.08931 A15 2.09972 0.00016 -0.00010 0.00015 0.00005 2.09977 A16 2.09155 -0.00008 -0.00031 -0.00003 -0.00034 2.09121 A17 2.09828 0.00021 0.00047 0.00008 0.00055 2.09883 A18 2.09336 -0.00013 -0.00016 -0.00005 -0.00021 2.09315 A19 2.19029 0.00008 0.00013 -0.00001 0.00012 2.19041 A20 2.05202 -0.00033 -0.00084 -0.00005 -0.00089 2.05112 A21 2.04087 0.00026 0.00072 0.00006 0.00077 2.04165 A22 1.80718 0.00136 -0.00110 0.00063 -0.00048 1.80671 A23 1.84768 0.00034 -0.00102 0.00034 -0.00068 1.84700 A24 1.93076 -0.00123 -0.00702 -0.00162 -0.00863 1.92212 A25 1.90247 0.00031 0.00530 0.00040 0.00570 1.90817 A26 1.91411 0.00053 0.00132 0.00071 0.00204 1.91614 A27 1.91540 0.00010 0.00090 0.00032 0.00122 1.91662 A28 1.95059 -0.00003 0.00046 -0.00013 0.00033 1.95093 A29 1.92630 -0.00010 0.00051 -0.00042 0.00010 1.92639 A30 1.93129 0.00216 -0.00199 0.00114 -0.00084 1.93045 A31 1.94317 -0.00058 0.00282 -0.00083 0.00199 1.94516 A32 1.87941 -0.00013 -0.00196 0.00064 -0.00132 1.87809 A33 1.88672 -0.00036 0.00203 -0.00009 0.00195 1.88866 A34 1.89511 -0.00105 -0.00153 -0.00042 -0.00196 1.89316 D1 0.00215 -0.00015 -0.00062 -0.00095 -0.00156 0.00059 D2 -3.12471 -0.00028 -0.00667 -0.00192 -0.00856 -3.13327 D3 3.13648 -0.00001 0.00220 0.00041 0.00260 3.13908 D4 0.00962 -0.00015 -0.00385 -0.00056 -0.00440 0.00522 D5 0.00469 0.00002 -0.00200 0.00036 -0.00164 0.00305 D6 -3.13800 0.00006 -0.00166 0.00060 -0.00107 -3.13907 D7 -3.12919 -0.00012 -0.00498 -0.00108 -0.00606 -3.13525 D8 0.01130 -0.00009 -0.00465 -0.00084 -0.00548 0.00581 D9 -3.12611 -0.00008 -0.00895 -0.00129 -0.01024 -3.13635 D10 0.01174 -0.00010 -0.00662 -0.00137 -0.00798 0.00376 D11 0.00795 0.00006 -0.00603 0.00012 -0.00592 0.00203 D12 -3.13738 0.00004 -0.00370 0.00004 -0.00367 -3.14105 D13 -0.00633 0.00017 0.00232 0.00071 0.00302 -0.00331 D14 3.07976 0.00043 0.02494 0.00721 0.03220 3.11196 D15 3.12056 0.00030 0.00835 0.00167 0.01001 3.13057 D16 -0.07653 0.00057 0.03097 0.00817 0.03918 -0.03734 D17 0.00378 -0.00006 -0.00144 0.00011 -0.00133 0.00245 D18 -3.12660 -0.00014 -0.00589 -0.00111 -0.00702 -3.13361 D19 -3.08116 -0.00066 -0.02441 -0.00669 -0.03105 -3.11221 D20 0.07164 -0.00074 -0.02886 -0.00792 -0.03673 0.03491 D21 -1.68100 -0.00082 0.26472 0.01772 0.28244 -1.39857 D22 0.39755 0.00033 0.26136 0.01897 0.28033 0.67787 D23 2.50684 0.00008 0.25996 0.01865 0.27861 2.78546 D24 1.40464 -0.00040 0.28746 0.02435 0.31181 1.71644 D25 -2.80000 0.00075 0.28410 0.02560 0.30970 -2.49030 D26 -0.69070 0.00050 0.28269 0.02529 0.30798 -0.38272 D27 0.00313 -0.00006 -0.00120 -0.00071 -0.00190 0.00123 D28 -3.13503 -0.00012 -0.00245 -0.00108 -0.00353 -3.13855 D29 3.13346 0.00002 0.00327 0.00052 0.00381 3.13727 D30 -0.00470 -0.00004 0.00203 0.00015 0.00219 -0.00252 D31 -0.00728 0.00008 0.00289 0.00046 0.00335 -0.00394 D32 3.13541 0.00005 0.00256 0.00022 0.00277 3.13818 D33 3.13086 0.00014 0.00414 0.00083 0.00498 3.13583 D34 -0.00964 0.00010 0.00381 0.00059 0.00440 -0.00523 D35 -3.11983 -0.00009 -0.01090 -0.00308 -0.01398 -3.13381 D36 0.02548 -0.00006 -0.01323 -0.00300 -0.01622 0.00926 D37 -2.75635 -0.00003 -0.19404 -0.01612 -0.21015 -2.96650 D38 -0.68393 0.00014 -0.19674 -0.01592 -0.21266 -0.89660 D39 1.46752 -0.00049 -0.19723 -0.01688 -0.21411 1.25341 Item Value Threshold Converged? Maximum Force 0.005099 0.000450 NO RMS Force 0.000895 0.000300 NO Maximum Displacement 0.593558 0.001800 NO RMS Displacement 0.136960 0.001200 NO Predicted change in Energy=-1.638842D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.238315 -0.448094 0.368044 2 6 0 -0.193685 -0.226458 -0.951898 3 6 0 -1.529959 -0.366952 -1.267182 4 6 0 -2.442630 -0.729301 -0.286289 5 6 0 -2.023509 -0.953061 1.029000 6 6 0 -0.698743 -0.813325 1.359973 7 6 0 1.622177 -0.292521 0.633642 8 16 0 2.345075 -0.507930 2.097323 9 6 0 4.081575 -0.149894 1.766613 10 1 0 0.519260 0.046565 -1.721236 11 6 0 -1.977571 -0.085796 -2.684270 12 1 0 -2.746497 -1.237436 1.780590 13 1 0 -0.375521 -0.983798 2.379872 14 1 0 2.264364 -0.008286 -0.196689 15 1 0 4.622561 -0.454393 2.659814 16 1 0 4.426490 -0.727218 0.912844 17 1 0 4.204758 0.918504 1.607429 18 1 0 -3.487211 -0.843667 -0.547377 19 9 0 -2.106788 1.226617 -2.878372 20 9 0 -1.077126 -0.536312 -3.559118 21 9 0 -3.143636 -0.660641 -2.947714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406411 0.000000 3 C 2.409842 1.380134 0.000000 4 C 2.773931 2.398675 1.387954 0.000000 5 C 2.409918 2.792877 2.420654 1.398469 0.000000 6 C 1.412585 2.438082 2.791435 2.399663 1.372616 7 C 1.417681 2.411567 3.681661 4.190431 3.726077 8 S 2.726247 3.977722 5.133775 5.352824 4.519290 9 C 4.100679 5.066953 6.382816 6.864064 6.201710 10 H 2.165342 1.083842 2.139266 3.381396 3.876690 11 C 3.789199 2.490612 1.512463 2.526003 3.813480 12 H 3.395210 3.873682 3.395087 2.150006 1.080957 13 H 2.170536 3.421596 3.874819 3.383212 2.131118 14 H 2.148774 2.580686 3.958722 4.762739 4.558593 15 H 4.947106 6.024337 7.299482 7.659766 6.861375 16 H 4.232674 5.007398 6.353077 6.973000 6.454997 17 H 4.374509 5.216070 6.542381 7.105574 6.529061 18 H 3.856685 3.375189 2.139209 1.082773 2.153916 19 F 4.340896 3.079398 2.338403 3.264552 4.474984 20 F 4.142556 2.770213 2.342374 3.551515 4.703206 21 F 4.740994 3.588037 2.348275 2.753054 4.141793 6 7 8 9 10 6 C 0.000000 7 C 2.487060 0.000000 8 S 3.146709 1.646616 0.000000 9 C 4.843237 2.711569 1.803606 0.000000 10 H 3.422980 2.622375 4.268776 4.989366 0.000000 11 C 4.303557 4.899945 6.459651 7.518492 2.679388 12 H 2.133092 4.614506 5.153309 6.914153 4.957480 13 H 1.083387 2.741895 2.776316 4.575718 4.322195 14 H 3.442570 1.087494 2.349180 2.678967 2.317895 15 H 5.489507 3.624069 2.346530 1.087747 6.023423 16 H 5.145421 2.851506 2.404863 1.086826 4.775307 17 H 5.206226 3.014061 2.394395 1.087192 5.042140 18 H 3.378529 5.272990 6.412700 7.944961 4.268756 19 F 4.909941 5.342958 6.898208 7.859167 3.102840 20 F 4.941394 4.992485 6.611172 7.424617 2.503199 21 F 4.955500 5.972822 7.456652 8.642304 3.926984 11 12 13 14 15 11 C 0.000000 12 H 4.674665 0.000000 13 H 5.386883 2.458657 0.000000 14 H 4.918138 5.525321 3.815663 0.000000 15 H 8.500402 7.462520 5.033832 3.730913 0.000000 16 H 7.373103 7.243276 5.027655 2.534308 1.778983 17 H 7.592660 7.279972 5.019400 2.806939 1.779584 18 H 2.723912 2.474498 4.274464 5.822496 8.729605 19 F 1.332967 5.309116 5.960902 5.274787 8.875890 20 F 1.333838 5.638338 5.997008 4.769727 8.436128 21 F 1.326483 4.779882 6.012492 6.102473 9.581269 16 17 18 19 20 16 H 0.000000 17 H 1.800004 0.000000 18 H 8.048135 8.180148 0.000000 19 F 7.802212 7.749384 3.409572 0.000000 20 F 7.093989 7.530471 3.869569 2.152101 0.000000 21 F 8.497950 8.788738 2.431699 2.154438 2.158642 21 21 F 0.000000 Stoichiometry C9H8F3S(1+) Framework group C1[X(C9H8F3S)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901948 0.268409 -0.005611 2 6 0 0.305201 -0.453076 -0.021216 3 6 0 1.507437 0.224713 -0.022783 4 6 0 1.524570 1.612527 -0.012984 5 6 0 0.330053 2.339598 0.001505 6 6 0 -0.874037 1.680656 0.007607 7 6 0 -2.106182 -0.479679 -0.007900 8 16 0 -3.625799 0.154372 0.001382 9 6 0 -4.690097 -1.301730 0.006871 10 1 0 0.293519 -1.536705 -0.039221 11 6 0 2.792889 -0.571942 -0.000415 12 1 0 0.360616 3.420114 0.006149 13 1 0 -1.798856 2.244774 0.022033 14 1 0 -2.024117 -1.564025 -0.017931 15 1 0 -5.698162 -0.933002 -0.169304 16 1 0 -4.401215 -1.979179 -0.792378 17 1 0 -4.638246 -1.781718 0.980991 18 1 0 2.473925 2.133146 -0.021848 19 9 0 3.065112 -0.978931 1.239365 20 9 0 2.685458 -1.658070 -0.767167 21 9 0 3.818098 0.149199 -0.434535 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6178101 0.3098167 0.2728237 Standard basis: def2TZVP (5D, 7F) There are 522 symmetry adapted cartesian basis functions of A symmetry. There are 457 symmetry adapted basis functions of A symmetry. 457 basis functions, 745 primitive gaussians, 522 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 872.4517387794 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14132 LenP2D= 33054. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 7.52D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Initial guess from the checkpoint file: "4-thionium_3cf3_3_1_m062x.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999477 -0.032194 0.003111 -0.000190 Ang= -3.71 deg. ExpMin= 9.52D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -1045.23724630 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14132 LenP2D= 33054. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000524175 -0.000031020 0.000010861 2 6 -0.000133520 -0.000149612 0.000121602 3 6 0.001590484 0.000167545 -0.000397984 4 6 -0.000286786 -0.000101589 0.000543646 5 6 -0.000700342 -0.000036651 -0.000444844 6 6 0.000811453 0.000215717 0.000118503 7 6 0.000296321 0.000072541 0.000296790 8 16 -0.000143150 -0.000445497 0.000094516 9 6 0.000511126 0.000409924 0.000086449 10 1 -0.000111021 0.000052650 0.000071093 11 6 0.000564270 0.000157810 -0.000088642 12 1 -0.000014040 0.000077432 0.000018499 13 1 -0.000072661 -0.000145949 -0.000090275 14 1 -0.000027122 -0.000022474 -0.000187312 15 1 -0.000227662 0.000031047 0.000034396 16 1 -0.000349341 -0.000077493 -0.000047736 17 1 0.000127412 -0.000002455 -0.000112156 18 1 -0.000046930 0.000006348 0.000000766 19 9 -0.000149060 -0.000204155 -0.000165779 20 9 -0.000584335 0.000263774 0.000296362 21 9 -0.000530922 -0.000237894 -0.000158754 ------------------------------------------------------------------- Cartesian Forces: Max 0.001590484 RMS 0.000340583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001162401 RMS 0.000247197 Search for a local minimum. Step number 14 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 DE= -1.46D-04 DEPred=-1.64D-04 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 8.16D-01 DXNew= 8.7105D-01 2.4471D+00 Trust test= 8.93D-01 RLast= 8.16D-01 DXMaxT set to 8.71D-01 ITU= 1 -1 1 1 0 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00014 0.00580 0.01016 0.01537 0.01690 Eigenvalues --- 0.01969 0.02064 0.02083 0.02132 0.02151 Eigenvalues --- 0.02174 0.02316 0.02894 0.04116 0.10056 Eigenvalues --- 0.10487 0.10995 0.12171 0.13381 0.15983 Eigenvalues --- 0.16002 0.16010 0.16020 0.16096 0.16882 Eigenvalues --- 0.18661 0.21925 0.22040 0.23405 0.23571 Eigenvalues --- 0.23878 0.25170 0.25198 0.25932 0.27271 Eigenvalues --- 0.28838 0.33112 0.34524 0.34578 0.34724 Eigenvalues --- 0.35195 0.35476 0.35566 0.35681 0.35721 Eigenvalues --- 0.36004 0.39248 0.40965 0.42348 0.43778 Eigenvalues --- 0.44841 0.45545 0.47105 0.51142 0.59129 Eigenvalues --- 0.59717 0.66067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.70386287D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43493 0.04595 -0.97901 3.00000 -1.50187 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.10008180 RMS(Int)= 0.01579169 Iteration 2 RMS(Cart)= 0.02333851 RMS(Int)= 0.00054103 Iteration 3 RMS(Cart)= 0.00060343 RMS(Int)= 0.00001352 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00001352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65773 0.00014 -0.00109 0.00055 -0.00054 2.65719 R2 2.66940 -0.00021 -0.00004 -0.00006 -0.00010 2.66930 R3 2.67903 0.00021 0.00129 -0.00070 0.00060 2.67963 R4 2.60808 -0.00023 0.00056 -0.00054 0.00001 2.60809 R5 2.04816 -0.00011 0.00046 -0.00016 0.00030 2.04847 R6 2.62285 0.00051 -0.00038 0.00053 0.00014 2.62299 R7 2.85814 0.00032 0.00030 0.00040 0.00070 2.85884 R8 2.64272 -0.00045 0.00014 -0.00022 -0.00008 2.64265 R9 2.04614 0.00004 -0.00035 0.00005 -0.00030 2.04585 R10 2.59387 0.00046 0.00034 0.00006 0.00040 2.59427 R11 2.04271 0.00000 0.00001 -0.00001 0.00000 2.04271 R12 2.04730 -0.00008 -0.00022 0.00002 -0.00020 2.04710 R13 3.11165 0.00003 -0.00116 0.00101 -0.00015 3.11150 R14 2.05506 0.00012 0.00032 -0.00005 0.00027 2.05534 R15 3.40832 0.00013 0.00088 0.00062 0.00150 3.40982 R16 2.05554 -0.00009 -0.00030 0.00002 -0.00028 2.05526 R17 2.05380 -0.00003 0.00048 -0.00020 0.00028 2.05409 R18 2.05450 0.00003 -0.00049 0.00001 -0.00048 2.05401 R19 2.51894 -0.00016 0.00053 -0.00027 0.00026 2.51921 R20 2.52059 -0.00068 -0.00072 -0.00052 -0.00124 2.51935 R21 2.50669 0.00060 0.00034 0.00019 0.00052 2.50721 A1 2.08980 0.00016 0.00032 0.00006 0.00038 2.09018 A2 2.04696 0.00002 0.00018 -0.00003 0.00015 2.04711 A3 2.14642 -0.00019 -0.00049 -0.00003 -0.00052 2.14590 A4 2.08951 -0.00008 0.00006 -0.00001 0.00005 2.08955 A5 2.09882 0.00008 0.00012 -0.00019 -0.00006 2.09876 A6 2.09483 0.00001 -0.00016 0.00019 0.00004 2.09487 A7 2.09647 -0.00006 -0.00001 -0.00018 -0.00019 2.09629 A8 2.07334 0.00116 -0.00432 0.00221 -0.00209 2.07125 A9 2.11306 -0.00111 0.00460 -0.00206 0.00257 2.11563 A10 2.10526 0.00013 -0.00016 0.00029 0.00012 2.10539 A11 2.08465 -0.00006 -0.00022 -0.00011 -0.00032 2.08433 A12 2.09326 -0.00007 0.00038 -0.00018 0.00021 2.09347 A13 2.09410 -0.00010 0.00012 -0.00016 -0.00004 2.09407 A14 2.08931 0.00005 0.00001 0.00004 0.00005 2.08936 A15 2.09977 0.00005 -0.00013 0.00011 -0.00001 2.09976 A16 2.09121 -0.00005 -0.00032 0.00000 -0.00032 2.09090 A17 2.09883 0.00010 0.00086 -0.00033 0.00053 2.09936 A18 2.09315 -0.00005 -0.00054 0.00033 -0.00022 2.09293 A19 2.19041 0.00004 0.00010 0.00007 0.00017 2.19058 A20 2.05112 -0.00016 -0.00146 0.00056 -0.00090 2.05023 A21 2.04165 0.00012 0.00136 -0.00063 0.00073 2.04238 A22 1.80671 -0.00031 -0.00134 0.00041 -0.00093 1.80578 A23 1.84700 -0.00024 -0.00093 -0.00017 -0.00110 1.84590 A24 1.92212 -0.00057 -0.00810 0.00087 -0.00723 1.91489 A25 1.90817 0.00036 0.00614 -0.00097 0.00517 1.91334 A26 1.91614 0.00029 0.00128 0.00032 0.00160 1.91775 A27 1.91662 0.00009 0.00124 -0.00017 0.00108 1.91770 A28 1.95093 0.00006 0.00031 0.00009 0.00040 1.95133 A29 1.92639 0.00036 0.00047 0.00042 0.00089 1.92729 A30 1.93045 0.00030 -0.00245 0.00095 -0.00150 1.92895 A31 1.94516 -0.00009 0.00154 0.00027 0.00181 1.94697 A32 1.87809 -0.00020 -0.00105 -0.00042 -0.00147 1.87663 A33 1.88866 -0.00023 0.00240 -0.00068 0.00172 1.89038 A34 1.89316 -0.00017 -0.00094 -0.00061 -0.00155 1.89161 D1 0.00059 -0.00001 -0.00087 0.00035 -0.00051 0.00008 D2 -3.13327 -0.00003 -0.00723 0.00077 -0.00643 -3.13970 D3 3.13908 -0.00000 0.00118 0.00091 0.00210 3.14118 D4 0.00522 -0.00003 -0.00517 0.00133 -0.00382 0.00140 D5 0.00305 -0.00003 -0.00247 0.00001 -0.00247 0.00059 D6 -3.13907 -0.00006 -0.00259 0.00029 -0.00230 -3.14137 D7 -3.13525 -0.00004 -0.00465 -0.00059 -0.00524 -3.14049 D8 0.00581 -0.00007 -0.00477 -0.00031 -0.00507 0.00074 D9 -3.13635 -0.00002 -0.00811 -0.00009 -0.00820 3.13864 D10 0.00376 -0.00000 -0.00573 -0.00026 -0.00599 -0.00223 D11 0.00203 -0.00001 -0.00597 0.00049 -0.00549 -0.00346 D12 -3.14105 0.00000 -0.00360 0.00032 -0.00328 3.13886 D13 -0.00331 0.00004 0.00295 -0.00033 0.00261 -0.00069 D14 3.11196 0.00001 0.02514 -0.00172 0.02348 3.13545 D15 3.13057 0.00006 0.00929 -0.00075 0.00852 3.13909 D16 -0.03734 0.00003 0.03148 -0.00214 0.02939 -0.00796 D17 0.00245 -0.00003 -0.00174 -0.00005 -0.00179 0.00066 D18 -3.13361 -0.00003 -0.00609 0.00021 -0.00590 -3.13952 D19 -3.11221 -0.00003 -0.02450 0.00131 -0.02313 -3.13534 D20 0.03491 -0.00003 -0.02886 0.00157 -0.02724 0.00767 D21 -1.39857 -0.00010 0.28064 -0.03916 0.24148 -1.15709 D22 0.67787 0.00006 0.27810 -0.03882 0.23928 0.91715 D23 2.78546 -0.00001 0.27627 -0.03876 0.23751 3.02297 D24 1.71644 -0.00012 0.30309 -0.04054 0.26255 1.97899 D25 -2.49030 0.00004 0.30054 -0.04020 0.26035 -2.22996 D26 -0.38272 -0.00002 0.29872 -0.04014 0.25858 -0.12414 D27 0.00123 -0.00001 -0.00164 0.00041 -0.00122 0.00001 D28 -3.13855 -0.00001 -0.00260 0.00039 -0.00221 -3.14077 D29 3.13727 -0.00002 0.00274 0.00015 0.00291 3.14018 D30 -0.00252 -0.00001 0.00178 0.00013 0.00192 -0.00060 D31 -0.00394 0.00004 0.00370 -0.00038 0.00331 -0.00062 D32 3.13818 0.00007 0.00382 -0.00066 0.00315 3.14133 D33 3.13583 0.00004 0.00467 -0.00036 0.00431 3.14015 D34 -0.00523 0.00007 0.00478 -0.00064 0.00414 -0.00109 D35 -3.13381 0.00011 -0.01153 0.00167 -0.00986 3.13951 D36 0.00926 0.00010 -0.01390 0.00184 -0.01206 -0.00281 D37 -2.96650 0.00003 -0.20741 0.02630 -0.18110 3.13558 D38 -0.89660 -0.00007 -0.21062 0.02704 -0.18358 -1.08018 D39 1.25341 -0.00014 -0.21150 0.02709 -0.18441 1.06900 Item Value Threshold Converged? Maximum Force 0.001162 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.508869 0.001800 NO RMS Displacement 0.116849 0.001200 NO Predicted change in Energy=-9.863713D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.237876 -0.451668 0.367899 2 6 0 -0.199583 -0.197562 -0.944066 3 6 0 -1.533729 -0.351043 -1.262324 4 6 0 -2.439193 -0.755370 -0.291098 5 6 0 -2.014657 -1.010724 1.016634 6 6 0 -0.691154 -0.861997 1.349622 7 6 0 1.619120 -0.278275 0.637739 8 16 0 2.345708 -0.514638 2.096258 9 6 0 4.079029 -0.135076 1.768544 10 1 0 0.506808 0.116020 -1.704157 11 6 0 -1.979779 -0.063508 -2.679021 12 1 0 -2.732391 -1.325614 1.761062 13 1 0 -0.363485 -1.059850 2.363023 14 1 0 2.255321 0.038131 -0.185725 15 1 0 4.596023 -0.274112 2.715250 16 1 0 4.472112 -0.826576 1.027714 17 1 0 4.171624 0.898523 1.445230 18 1 0 -3.482818 -0.874103 -0.553404 19 9 0 -1.837506 1.232378 -2.957609 20 9 0 -1.236302 -0.745429 -3.550569 21 9 0 -3.251324 -0.392907 -2.866004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406127 0.000000 3 C 2.409634 1.380141 0.000000 4 C 2.773664 2.398618 1.388029 0.000000 5 C 2.409835 2.792861 2.420769 1.398428 0.000000 6 C 1.412532 2.438057 2.791642 2.399786 1.372829 7 C 1.417997 2.411702 3.681846 4.190497 3.726175 8 S 2.726563 3.977765 5.133894 5.352821 4.519344 9 C 4.100791 5.066426 6.382464 6.863971 6.202026 10 H 2.165181 1.084003 2.139429 3.381564 3.876860 11 C 3.788454 2.489405 1.512834 2.528222 3.815272 12 H 3.395169 3.873671 3.395208 2.150001 1.080958 13 H 2.170723 3.421584 3.874921 3.383139 2.131090 14 H 2.148601 2.580153 3.958210 4.762269 4.558342 15 H 4.953284 6.032768 7.307590 7.665768 6.865055 16 H 4.301705 5.109629 6.445194 7.036367 6.489391 17 H 4.296281 5.100744 6.437648 7.032289 6.488373 18 H 3.856269 3.374900 2.138949 1.082615 2.153876 19 F 4.266406 2.963422 2.339550 3.379859 4.567001 20 F 4.196891 2.858112 2.340955 3.474363 4.640643 21 F 4.757741 3.611804 2.350250 2.724165 4.121398 6 7 8 9 10 6 C 0.000000 7 C 2.486941 0.000000 8 S 3.146531 1.646534 0.000000 9 C 4.843403 2.711157 1.804402 0.000000 10 H 3.423040 2.622439 4.268775 4.988333 0.000000 11 C 4.304428 4.898887 6.458842 7.516322 2.676883 12 H 2.133277 4.614588 5.153360 6.914685 4.957667 13 H 1.083279 2.741931 2.776354 4.576520 4.322272 14 H 3.442272 1.087639 2.349717 2.678633 2.317111 15 H 5.492248 3.630154 2.346257 1.087596 6.033659 16 H 5.173412 2.931258 2.400143 1.086975 4.906653 17 H 5.172541 2.924409 2.398923 1.086938 4.895081 18 H 3.378615 5.272912 6.412615 7.944754 4.268687 19 F 4.924710 5.211224 6.789176 7.694922 2.883262 20 F 4.931800 5.090540 6.691092 7.544417 2.681373 21 F 4.954394 6.000882 7.481018 8.676381 3.966416 11 12 13 14 15 11 C 0.000000 12 H 4.676930 0.000000 13 H 5.387700 2.458598 0.000000 14 H 4.915580 5.525129 3.815733 0.000000 15 H 8.507860 7.464702 5.033703 3.740592 0.000000 16 H 7.479909 7.258904 5.021997 2.671013 1.779985 17 H 7.468246 7.260300 5.024418 2.659418 1.779927 18 H 2.726617 2.474622 4.274375 5.821821 8.735660 19 F 1.333106 5.441506 5.977973 5.085351 8.708681 20 F 1.333181 5.548723 5.985920 4.911983 8.573135 21 F 1.326761 4.748576 6.010587 6.139449 9.630439 16 17 18 19 20 16 H 0.000000 17 H 1.800161 0.000000 18 H 8.110677 8.107232 0.000000 19 F 7.741664 7.456948 3.595068 0.000000 20 F 7.318008 7.543623 3.747852 2.150527 0.000000 21 F 8.660287 8.680707 2.373449 2.156113 2.157132 21 21 F 0.000000 Stoichiometry C9H8F3S(1+) Framework group C1[X(C9H8F3S)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901244 0.269742 -0.002147 2 6 0 0.306179 -0.450893 -0.004981 3 6 0 1.508019 0.227611 -0.005395 4 6 0 1.524043 1.615546 -0.003855 5 6 0 0.329034 2.341871 -0.001078 6 6 0 -0.874818 1.682025 0.000159 7 6 0 -2.105356 -0.479143 -0.002372 8 16 0 -3.625335 0.153858 0.004584 9 6 0 -4.687812 -1.304549 -0.002926 10 1 0 0.295199 -1.534834 -0.008533 11 6 0 2.792663 -0.571346 -0.000309 12 1 0 0.358835 3.422418 -0.000682 13 1 0 -1.799882 2.245714 0.002559 14 1 0 -2.021733 -1.563553 -0.006868 15 1 0 -5.707752 -0.927091 0.007728 16 1 0 -4.515725 -1.878931 -0.909561 17 1 0 -4.503089 -1.895427 0.890480 18 1 0 2.473088 2.136471 -0.006158 19 9 0 2.920539 -1.239368 1.146237 20 9 0 2.790227 -1.466476 -0.988291 21 9 0 3.853920 0.211213 -0.147378 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6157122 0.3099853 0.2728839 Standard basis: def2TZVP (5D, 7F) There are 522 symmetry adapted cartesian basis functions of A symmetry. There are 457 symmetry adapted basis functions of A symmetry. 457 basis functions, 745 primitive gaussians, 522 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 872.4210424806 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14140 LenP2D= 33050. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 7.49D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Initial guess from the checkpoint file: "4-thionium_3cf3_3_1_m062x.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999622 -0.027366 0.002674 -0.000055 Ang= -3.15 deg. ExpMin= 9.52D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. SCF Done: E(RM062X) = -1045.23721176 A.U. after 18 cycles NFock= 18 Conv=0.72D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14140 LenP2D= 33050. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071307 0.000151412 -0.000134423 2 6 -0.000024122 0.000060308 -0.000025814 3 6 -0.000319581 -0.000561373 0.000034616 4 6 -0.000023897 0.000111412 0.000142274 5 6 0.000019724 0.000039789 0.000057124 6 6 0.000013957 0.000016902 0.000096464 7 6 0.000180045 0.000031022 0.000044044 8 16 -0.000069032 -0.000199379 0.000270939 9 6 0.000052090 0.000188298 -0.000241364 10 1 0.000071617 -0.000048308 -0.000085081 11 6 0.000029857 0.000224368 -0.000019309 12 1 0.000003442 0.000006463 0.000010294 13 1 -0.000003279 -0.000060063 -0.000038045 14 1 0.000037455 -0.000001432 -0.000082773 15 1 -0.000148202 -0.000022927 0.000014489 16 1 -0.000067933 -0.000043551 0.000007652 17 1 0.000064034 0.000032273 0.000000764 18 1 0.000104510 -0.000061349 0.000022211 19 9 0.000067406 0.000006037 -0.000094743 20 9 0.000095288 0.000097021 0.000115557 21 9 -0.000012070 0.000033077 -0.000094876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561373 RMS 0.000122952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000668029 RMS 0.000131969 Search for a local minimum. Step number 15 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 14 15 DE= 3.45D-05 DEPred=-9.86D-05 R=-3.50D-01 Trust test=-3.50D-01 RLast= 6.93D-01 DXMaxT set to 4.36D-01 ITU= -1 1 -1 1 1 0 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00002 0.00577 0.01017 0.01496 0.01672 Eigenvalues --- 0.01944 0.02048 0.02090 0.02130 0.02153 Eigenvalues --- 0.02179 0.02186 0.02621 0.04102 0.09989 Eigenvalues --- 0.10451 0.10887 0.12157 0.12841 0.15985 Eigenvalues --- 0.16000 0.16011 0.16020 0.16091 0.16885 Eigenvalues --- 0.18028 0.21847 0.22042 0.23497 0.23675 Eigenvalues --- 0.25136 0.25204 0.25384 0.25732 0.28810 Eigenvalues --- 0.30858 0.34391 0.34604 0.34688 0.34886 Eigenvalues --- 0.35340 0.35415 0.35507 0.35695 0.35763 Eigenvalues --- 0.38081 0.40855 0.41833 0.43234 0.43991 Eigenvalues --- 0.45351 0.45603 0.48640 0.55594 0.59140 Eigenvalues --- 0.60435 0.81276 Eigenvalue 1 is 2.09D-05 Eigenvector: D24 D25 D26 D21 D22 1 0.37965 0.37498 0.37316 0.35206 0.34739 D23 D39 D38 D37 D16 1 0.34557 -0.26347 -0.26301 -0.25916 0.03823 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.23466039D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.24590 0.00000 0.00000 0.75410 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.09686933 RMS(Int)= 0.01196255 Iteration 2 RMS(Cart)= 0.01661400 RMS(Int)= 0.00026302 Iteration 3 RMS(Cart)= 0.00031184 RMS(Int)= 0.00001264 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00001264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65719 -0.00009 -0.00007 0.00050 0.00043 2.65763 R2 2.66930 0.00004 0.00029 -0.00007 0.00021 2.66951 R3 2.67963 0.00005 -0.00025 -0.00031 -0.00057 2.67906 R4 2.60809 -0.00001 0.00026 -0.00026 0.00001 2.60810 R5 2.04847 0.00009 0.00014 -0.00029 -0.00015 2.04832 R6 2.62299 0.00008 -0.00048 0.00040 -0.00007 2.62292 R7 2.85884 0.00010 -0.00035 -0.00021 -0.00055 2.85829 R8 2.64265 0.00008 0.00052 -0.00036 0.00016 2.64281 R9 2.04585 -0.00010 -0.00008 0.00024 0.00016 2.04601 R10 2.59427 0.00001 -0.00050 0.00015 -0.00036 2.59392 R11 2.04271 0.00000 0.00001 -0.00000 0.00000 2.04272 R12 2.04710 -0.00003 0.00010 0.00002 0.00013 2.04723 R13 3.11150 -0.00002 0.00010 0.00031 0.00042 3.11191 R14 2.05534 0.00008 -0.00010 0.00000 -0.00009 2.05525 R15 3.40982 -0.00003 -0.00079 -0.00043 -0.00122 3.40860 R16 2.05526 -0.00005 0.00013 0.00004 0.00017 2.05543 R17 2.05409 -0.00000 -0.00007 -0.00022 -0.00028 2.05380 R18 2.05401 0.00003 0.00016 0.00033 0.00049 2.05451 R19 2.51921 0.00003 0.00002 -0.00019 -0.00017 2.51903 R20 2.51935 -0.00007 0.00084 0.00032 0.00116 2.52050 R21 2.50721 0.00002 -0.00066 0.00019 -0.00047 2.50675 A1 2.09018 0.00002 -0.00039 0.00006 -0.00033 2.08985 A2 2.04711 0.00000 -0.00001 -0.00006 -0.00007 2.04703 A3 2.14590 -0.00002 0.00040 0.00000 0.00040 2.14630 A4 2.08955 0.00005 0.00023 -0.00024 0.00001 2.08956 A5 2.09876 -0.00002 0.00000 0.00003 0.00002 2.09878 A6 2.09487 -0.00003 -0.00024 0.00020 -0.00005 2.09482 A7 2.09629 -0.00003 0.00012 0.00006 0.00015 2.09643 A8 2.07125 -0.00064 -0.00249 0.00310 0.00054 2.07179 A9 2.11563 0.00067 0.00225 -0.00322 -0.00104 2.11459 A10 2.10539 -0.00003 -0.00033 0.00018 -0.00013 2.10525 A11 2.08433 0.00003 0.00028 0.00009 0.00036 2.08469 A12 2.09347 -0.00000 0.00005 -0.00028 -0.00024 2.09323 A13 2.09407 0.00001 0.00024 -0.00018 0.00007 2.09413 A14 2.08936 0.00000 -0.00010 0.00001 -0.00009 2.08927 A15 2.09976 -0.00001 -0.00015 0.00017 0.00002 2.09978 A16 2.09090 -0.00002 0.00013 0.00011 0.00024 2.09113 A17 2.09936 0.00002 -0.00027 -0.00020 -0.00047 2.09889 A18 2.09293 0.00000 0.00014 0.00009 0.00023 2.09316 A19 2.19058 0.00001 -0.00006 0.00004 -0.00003 2.19055 A20 2.05023 -0.00002 0.00036 0.00042 0.00078 2.05100 A21 2.04238 0.00002 -0.00030 -0.00045 -0.00075 2.04163 A22 1.80578 -0.00058 -0.00023 -0.00048 -0.00071 1.80507 A23 1.84590 -0.00024 0.00014 -0.00014 -0.00000 1.84590 A24 1.91489 -0.00010 0.00375 0.00235 0.00610 1.92099 A25 1.91334 0.00016 -0.00199 -0.00212 -0.00411 1.90923 A26 1.91775 0.00008 -0.00120 -0.00002 -0.00122 1.91652 A27 1.91770 0.00004 -0.00068 -0.00014 -0.00082 1.91688 A28 1.95133 0.00005 -0.00001 0.00007 0.00006 1.95139 A29 1.92729 0.00008 -0.00015 -0.00060 -0.00075 1.92654 A30 1.92895 -0.00026 -0.00056 0.00120 0.00064 1.92960 A31 1.94697 0.00025 0.00044 -0.00178 -0.00134 1.94562 A32 1.87663 -0.00008 -0.00019 0.00130 0.00111 1.87774 A33 1.89038 -0.00006 -0.00038 -0.00108 -0.00146 1.88892 A34 1.89161 0.00006 0.00084 0.00105 0.00189 1.89350 D1 0.00008 0.00002 0.00084 0.00015 0.00099 0.00106 D2 -3.13970 0.00002 0.00350 0.00324 0.00673 -3.13297 D3 3.14118 0.00001 -0.00098 -0.00077 -0.00175 3.13943 D4 0.00140 0.00001 0.00169 0.00231 0.00400 0.00540 D5 0.00059 -0.00002 0.00076 0.00077 0.00153 0.00212 D6 -3.14137 -0.00004 0.00059 0.00014 0.00074 -3.14063 D7 -3.14049 -0.00001 0.00268 0.00175 0.00443 -3.13606 D8 0.00074 -0.00003 0.00252 0.00112 0.00364 0.00438 D9 3.13864 0.00000 0.00342 0.00442 0.00784 -3.13671 D10 -0.00223 0.00001 0.00279 0.00312 0.00591 0.00368 D11 -0.00346 -0.00001 0.00154 0.00346 0.00500 0.00154 D12 3.13886 0.00000 0.00091 0.00216 0.00308 -3.14125 D13 -0.00069 -0.00001 -0.00154 -0.00068 -0.00222 -0.00291 D14 3.13545 -0.00009 -0.01280 -0.01276 -0.02560 3.10985 D15 3.13909 -0.00001 -0.00420 -0.00376 -0.00795 3.13114 D16 -0.00796 -0.00009 -0.01546 -0.01584 -0.03133 -0.03929 D17 0.00066 -0.00000 0.00067 0.00030 0.00097 0.00163 D18 -3.13952 0.00001 0.00284 0.00257 0.00542 -3.13410 D19 -3.13534 0.00008 0.01228 0.01268 0.02493 -3.11041 D20 0.00767 0.00010 0.01445 0.01494 0.02938 0.03705 D21 -1.15709 0.00015 -0.08522 -0.13711 -0.22234 -1.37942 D22 0.91715 -0.00006 -0.08591 -0.13512 -0.22103 0.69612 D23 3.02297 0.00000 -0.08493 -0.13416 -0.21909 2.80388 D24 1.97899 0.00006 -0.09664 -0.14933 -0.24596 1.73303 D25 -2.22996 -0.00015 -0.09733 -0.14733 -0.24465 -2.47461 D26 -0.12414 -0.00008 -0.09635 -0.14637 -0.24272 -0.36686 D27 0.00001 0.00001 0.00095 0.00063 0.00157 0.00158 D28 -3.14077 0.00001 0.00146 0.00115 0.00261 -3.13815 D29 3.14018 -0.00001 -0.00124 -0.00165 -0.00290 3.13728 D30 -0.00060 -0.00000 -0.00072 -0.00113 -0.00186 -0.00245 D31 -0.00062 0.00001 -0.00164 -0.00115 -0.00279 -0.00341 D32 3.14133 0.00003 -0.00147 -0.00053 -0.00200 3.13933 D33 3.14015 0.00000 -0.00216 -0.00168 -0.00384 3.13631 D34 -0.00109 0.00002 -0.00199 -0.00105 -0.00305 -0.00413 D35 3.13951 0.00007 0.00522 0.00607 0.01129 -3.13239 D36 -0.00281 0.00006 0.00585 0.00736 0.01321 0.01040 D37 3.13558 0.00003 0.06792 0.09832 0.16624 -2.98136 D38 -1.08018 -0.00006 0.06852 0.09942 0.16795 -0.91223 D39 1.06900 0.00003 0.06966 0.09965 0.16931 1.23831 Item Value Threshold Converged? Maximum Force 0.000668 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.464546 0.001800 NO RMS Displacement 0.108023 0.001200 NO Predicted change in Energy=-7.737284D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.238105 -0.450117 0.368338 2 6 0 -0.194055 -0.227325 -0.951296 3 6 0 -1.530254 -0.368247 -1.266756 4 6 0 -2.442789 -0.731734 -0.286104 5 6 0 -2.023402 -0.957154 1.028862 6 6 0 -0.698605 -0.817539 1.359869 7 6 0 1.621818 -0.293617 0.634248 8 16 0 2.344970 -0.509624 2.097870 9 6 0 4.080254 -0.146846 1.765141 10 1 0 0.518765 0.047115 -1.720360 11 6 0 -1.976261 -0.082603 -2.683537 12 1 0 -2.746233 -1.242756 1.780142 13 1 0 -0.375053 -0.990330 2.379230 14 1 0 2.263787 -0.007861 -0.195855 15 1 0 4.620320 -0.437099 2.663551 16 1 0 4.428644 -0.734584 0.919933 17 1 0 4.199213 0.919825 1.591750 18 1 0 -3.487321 -0.846000 -0.547136 19 9 0 -2.083333 1.231416 -2.880555 20 9 0 -1.084599 -0.549955 -3.558480 21 9 0 -3.152271 -0.638366 -2.943854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406355 0.000000 3 C 2.409840 1.380145 0.000000 4 C 2.773949 2.398690 1.387992 0.000000 5 C 2.409936 2.792881 2.420717 1.398512 0.000000 6 C 1.412642 2.438116 2.791534 2.399743 1.372641 7 C 1.417697 2.411585 3.681704 4.190469 3.726075 8 S 2.726482 3.977908 5.134010 5.353065 4.519484 9 C 4.099408 5.065100 6.381162 6.862929 6.201075 10 H 2.165333 1.083923 2.139336 3.381493 3.876776 11 C 3.788460 2.489550 1.512542 2.527193 3.814312 12 H 3.395252 3.873688 3.395137 2.150021 1.080959 13 H 2.170594 3.421599 3.874880 3.383255 2.131115 14 H 2.148789 2.580667 3.958719 4.762772 4.558627 15 H 4.946916 6.024063 7.299426 7.659947 6.861611 16 H 4.236248 5.012799 6.358009 6.976469 6.456802 17 H 4.366218 5.204214 6.531231 7.097195 6.523866 18 H 3.856632 3.375159 2.139207 1.082700 2.153877 19 F 4.332659 3.069094 2.338624 3.273277 4.480734 20 F 4.144806 2.773908 2.341715 3.547699 4.700093 21 F 4.743491 3.590304 2.348736 2.752402 4.142276 6 7 8 9 10 6 C 0.000000 7 C 2.487044 0.000000 8 S 3.146873 1.646754 0.000000 9 C 4.842682 2.710050 1.803754 0.000000 10 H 3.423073 2.622404 4.268942 4.987038 0.000000 11 C 4.303681 4.898816 6.458888 7.515068 2.677628 12 H 2.133124 4.614522 5.153521 6.913911 4.957568 13 H 1.083347 2.741873 2.776466 4.575842 4.322249 14 H 3.442619 1.087590 2.349369 2.676636 2.317809 15 H 5.489561 3.623489 2.345735 1.087685 6.022947 16 H 5.146757 2.855580 2.404129 1.086825 4.782192 17 H 5.202002 3.005364 2.395350 1.087200 5.027663 18 H 3.378522 5.272959 6.412864 7.943780 4.268820 19 F 4.908858 5.329888 6.886639 7.840402 3.085374 20 F 4.940724 4.996936 6.614973 7.428267 2.511166 21 F 4.957279 5.976085 7.460243 8.644400 3.929800 11 12 13 14 15 11 C 0.000000 12 H 4.675814 0.000000 13 H 5.386971 2.458683 0.000000 14 H 4.916519 5.525380 3.815729 0.000000 15 H 8.498936 7.462948 5.033950 3.730107 0.000000 16 H 7.377865 7.244105 5.026973 2.541597 1.779169 17 H 7.577560 7.276776 5.019236 2.793207 1.779700 18 H 2.725855 2.474439 4.274420 5.822466 8.729808 19 F 1.333014 5.318182 5.959842 5.257459 8.857766 20 F 1.333793 5.633993 5.996148 4.776275 8.442305 21 F 1.326513 4.779779 6.014321 6.105958 9.586276 16 17 18 19 20 16 H 0.000000 17 H 1.800290 0.000000 18 H 8.051534 8.171644 0.000000 19 F 7.791964 7.718095 3.425154 0.000000 20 F 7.105359 7.523549 3.863794 2.151821 0.000000 21 F 8.509311 8.777470 2.428915 2.154698 2.158900 21 21 F 0.000000 Stoichiometry C9H8F3S(1+) Framework group C1[X(C9H8F3S)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901575 0.269250 -0.006793 2 6 0 0.305721 -0.451859 -0.023281 3 6 0 1.507817 0.226201 -0.024307 4 6 0 1.524593 1.614043 -0.012622 5 6 0 0.329839 2.340802 0.002251 6 6 0 -0.874118 1.681555 0.007279 7 6 0 -2.105670 -0.479092 -0.009256 8 16 0 -3.625628 0.154478 0.001420 9 6 0 -4.687107 -1.303857 0.008426 10 1 0 0.294288 -1.535556 -0.042227 11 6 0 2.792253 -0.572184 -0.000085 12 1 0 0.360156 3.421321 0.007993 13 1 0 -1.799058 2.245417 0.020927 14 1 0 -2.023247 -1.563499 -0.020166 15 1 0 -5.697603 -0.934562 -0.151500 16 1 0 -4.407026 -1.972793 -0.801060 17 1 0 -4.622197 -1.792907 0.977250 18 1 0 2.473731 2.134919 -0.020625 19 9 0 3.050557 -0.998679 1.236162 20 9 0 2.690816 -1.646477 -0.784055 21 9 0 3.823126 0.153697 -0.412439 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6163006 0.3099984 0.2729201 Standard basis: def2TZVP (5D, 7F) There are 522 symmetry adapted cartesian basis functions of A symmetry. There are 457 symmetry adapted basis functions of A symmetry. 457 basis functions, 745 primitive gaussians, 522 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 872.4768881959 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14136 LenP2D= 33054. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 7.52D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Initial guess from the checkpoint file: "4-thionium_3cf3_3_1_m062x.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999674 0.025416 -0.002449 0.000067 Ang= 2.93 deg. ExpMin= 9.52D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -1045.23724382 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14136 LenP2D= 33054. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000453772 -0.000144068 0.000017204 2 6 -0.000070715 -0.000169368 0.000142887 3 6 0.001437250 0.000441431 -0.000308662 4 6 -0.000213975 -0.000126941 0.000419054 5 6 -0.000619803 -0.000067994 -0.000427418 6 6 0.000735280 0.000195318 0.000051564 7 6 0.000182699 0.000048664 0.000313925 8 16 -0.000120268 -0.000267909 -0.000118373 9 6 0.000451672 0.000272760 0.000210617 10 1 -0.000133493 0.000075848 0.000101306 11 6 0.000507926 -0.000019507 -0.000017243 12 1 -0.000011294 0.000068677 0.000015448 13 1 -0.000068043 -0.000091934 -0.000054699 14 1 -0.000055657 -0.000009342 -0.000122014 15 1 -0.000101287 0.000043230 0.000011250 16 1 -0.000275203 -0.000059597 -0.000032784 17 1 0.000074035 -0.000031960 -0.000099128 18 1 -0.000086126 0.000034759 -0.000012553 19 9 -0.000175760 -0.000230658 -0.000110612 20 9 -0.000584882 0.000228344 0.000170232 21 9 -0.000418584 -0.000189754 -0.000149999 ------------------------------------------------------------------- Cartesian Forces: Max 0.001437250 RMS 0.000303088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001267455 RMS 0.000241690 Search for a local minimum. Step number 16 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 14 15 16 DE= -3.21D-05 DEPred=-7.74D-06 R= 4.14D+00 TightC=F SS= 1.41D+00 RLast= 6.43D-01 DXNew= 7.3246D-01 1.9302D+00 Trust test= 4.14D+00 RLast= 6.43D-01 DXMaxT set to 7.32D-01 ITU= 1 -1 1 -1 1 1 0 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00001 0.00470 0.01019 0.01492 0.01681 Eigenvalues --- 0.01967 0.02025 0.02038 0.02127 0.02135 Eigenvalues --- 0.02162 0.02237 0.02850 0.04140 0.09969 Eigenvalues --- 0.10287 0.10619 0.11819 0.12754 0.14356 Eigenvalues --- 0.15989 0.16000 0.16012 0.16020 0.16174 Eigenvalues --- 0.16955 0.21443 0.22026 0.23347 0.23683 Eigenvalues --- 0.24291 0.25094 0.25333 0.26332 0.28478 Eigenvalues --- 0.29072 0.34114 0.34471 0.34593 0.34672 Eigenvalues --- 0.35044 0.35357 0.35498 0.35690 0.35723 Eigenvalues --- 0.37888 0.38914 0.41101 0.41910 0.44230 Eigenvalues --- 0.45128 0.45576 0.47266 0.50028 0.59032 Eigenvalues --- 0.59206 0.62215 Eigenvalue 1 is 8.37D-06 Eigenvector: D24 D25 D26 D21 D22 1 -0.38426 -0.37911 -0.37683 -0.35285 -0.34770 D23 D39 D38 D37 D16 1 -0.34542 0.25632 0.25578 0.25289 -0.04069 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.29526375D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.11338 0.00000 0.87784 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00878 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00701340 RMS(Int)= 0.00003837 Iteration 2 RMS(Cart)= 0.00004113 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65763 0.00014 0.00008 0.00000 0.00008 2.65770 R2 2.66951 -0.00023 -0.00010 0.00000 -0.00010 2.66941 R3 2.67906 0.00018 -0.00001 0.00000 -0.00001 2.67905 R4 2.60810 -0.00016 -0.00001 0.00000 -0.00001 2.60809 R5 2.04832 -0.00014 -0.00013 0.00000 -0.00013 2.04819 R6 2.62292 0.00039 -0.00007 0.00000 -0.00007 2.62285 R7 2.85829 0.00026 -0.00013 0.00000 -0.00013 2.85816 R8 2.64281 -0.00043 -0.00007 0.00000 -0.00007 2.64274 R9 2.04601 0.00008 0.00012 0.00000 0.00012 2.04612 R10 2.59392 0.00040 -0.00004 0.00000 -0.00004 2.59388 R11 2.04272 -0.00000 -0.00000 0.00000 -0.00000 2.04271 R12 2.04723 -0.00006 0.00006 0.00000 0.00006 2.04729 R13 3.11191 0.00000 -0.00025 0.00000 -0.00025 3.11166 R14 2.05525 0.00006 -0.00016 0.00000 -0.00016 2.05509 R15 3.40860 0.00017 -0.00025 0.00000 -0.00025 3.40835 R16 2.05543 -0.00005 0.00010 0.00000 0.00010 2.05553 R17 2.05380 -0.00003 0.00001 0.00000 0.00001 2.05381 R18 2.05451 -0.00001 -0.00002 0.00000 -0.00002 2.05449 R19 2.51903 -0.00020 -0.00007 0.00000 -0.00007 2.51896 R20 2.52050 -0.00058 0.00007 0.00000 0.00007 2.52057 R21 2.50675 0.00048 -0.00005 0.00000 -0.00005 2.50670 A1 2.08985 0.00013 -0.00004 0.00000 -0.00004 2.08981 A2 2.04703 0.00004 -0.00006 0.00000 -0.00006 2.04697 A3 2.14630 -0.00017 0.00010 0.00000 0.00010 2.14640 A4 2.08956 -0.00008 -0.00005 0.00000 -0.00005 2.08951 A5 2.09878 0.00007 0.00004 0.00000 0.00004 2.09882 A6 2.09482 0.00001 0.00000 0.00000 0.00000 2.09482 A7 2.09643 -0.00005 0.00004 0.00000 0.00004 2.09647 A8 2.07179 0.00127 0.00132 0.00000 0.00132 2.07311 A9 2.11459 -0.00122 -0.00129 0.00000 -0.00129 2.11330 A10 2.10525 0.00012 0.00001 0.00000 0.00001 2.10526 A11 2.08469 -0.00007 -0.00004 0.00000 -0.00004 2.08465 A12 2.09323 -0.00006 0.00003 0.00000 0.00003 2.09326 A13 2.09413 -0.00008 -0.00002 0.00000 -0.00002 2.09411 A14 2.08927 0.00004 0.00004 0.00000 0.00004 2.08930 A15 2.09978 0.00004 -0.00001 0.00000 -0.00001 2.09977 A16 2.09113 -0.00004 0.00006 0.00000 0.00006 2.09120 A17 2.09889 0.00009 -0.00005 0.00000 -0.00005 2.09884 A18 2.09316 -0.00005 -0.00002 0.00000 -0.00002 2.09314 A19 2.19055 0.00005 -0.00013 0.00000 -0.00013 2.19043 A20 2.05100 -0.00014 0.00009 0.00000 0.00009 2.05109 A21 2.04163 0.00010 0.00004 0.00000 0.00004 2.04167 A22 1.80507 0.00010 0.00143 0.00000 0.00143 1.80650 A23 1.84590 -0.00005 0.00096 0.00000 0.00096 1.84686 A24 1.92099 -0.00047 0.00093 0.00000 0.00093 1.92192 A25 1.90923 0.00023 -0.00087 0.00000 -0.00087 1.90836 A26 1.91652 0.00019 -0.00033 0.00000 -0.00033 1.91619 A27 1.91688 0.00006 -0.00022 0.00000 -0.00022 1.91667 A28 1.95139 0.00004 -0.00041 0.00000 -0.00041 1.95098 A29 1.92654 0.00027 -0.00012 0.00000 -0.00012 1.92642 A30 1.92960 0.00047 0.00073 0.00000 0.00073 1.93033 A31 1.94562 -0.00010 -0.00038 0.00000 -0.00038 1.94524 A32 1.87774 -0.00019 0.00029 0.00000 0.00029 1.87803 A33 1.88892 -0.00022 -0.00020 0.00000 -0.00020 1.88872 A34 1.89350 -0.00025 -0.00031 0.00000 -0.00031 1.89319 D1 0.00106 -0.00003 -0.00044 0.00000 -0.00044 0.00063 D2 -3.13297 -0.00004 -0.00034 0.00000 -0.00034 -3.13331 D3 3.13943 -0.00001 -0.00032 0.00000 -0.00032 3.13911 D4 0.00540 -0.00003 -0.00022 0.00000 -0.00022 0.00518 D5 0.00212 -0.00001 0.00081 0.00000 0.00081 0.00292 D6 -3.14063 -0.00002 0.00136 0.00000 0.00136 -3.13927 D7 -3.13606 -0.00003 0.00068 0.00000 0.00068 -3.13538 D8 0.00438 -0.00004 0.00123 0.00000 0.00123 0.00562 D9 -3.13671 -0.00002 0.00024 0.00000 0.00024 -3.13647 D10 0.00368 -0.00002 0.00001 0.00000 0.00001 0.00369 D11 0.00154 -0.00000 0.00036 0.00000 0.00036 0.00191 D12 -3.14125 -0.00000 0.00014 0.00000 0.00014 -3.14112 D13 -0.00291 0.00004 -0.00031 0.00000 -0.00031 -0.00322 D14 3.10985 0.00006 0.00210 0.00000 0.00210 3.11195 D15 3.13114 0.00006 -0.00041 0.00000 -0.00041 3.13072 D16 -0.03929 0.00007 0.00200 0.00000 0.00200 -0.03728 D17 0.00163 -0.00002 0.00070 0.00000 0.00070 0.00234 D18 -3.13410 -0.00003 0.00037 0.00000 0.00037 -3.13373 D19 -3.11041 -0.00008 -0.00181 0.00000 -0.00181 -3.11222 D20 0.03705 -0.00008 -0.00215 0.00000 -0.00215 0.03490 D21 -1.37942 -0.00018 -0.01430 0.00000 -0.01430 -1.39372 D22 0.69612 0.00005 -0.01355 0.00000 -0.01355 0.68258 D23 2.80388 -0.00002 -0.01371 0.00000 -0.01371 2.79017 D24 1.73303 -0.00014 -0.01183 0.00000 -0.01183 1.72119 D25 -2.47461 0.00009 -0.01109 0.00000 -0.01109 -2.48570 D26 -0.36686 0.00002 -0.01125 0.00000 -0.01125 -0.37810 D27 0.00158 -0.00002 -0.00033 0.00000 -0.00033 0.00125 D28 -3.13815 -0.00002 -0.00038 0.00000 -0.00038 -3.13854 D29 3.13728 -0.00001 0.00001 0.00000 0.00001 3.13729 D30 -0.00245 -0.00002 -0.00004 0.00000 -0.00004 -0.00250 D31 -0.00341 0.00003 -0.00042 0.00000 -0.00042 -0.00384 D32 3.13933 0.00005 -0.00098 0.00000 -0.00098 3.13835 D33 3.13631 0.00004 -0.00037 0.00000 -0.00037 3.13594 D34 -0.00413 0.00005 -0.00092 0.00000 -0.00092 -0.00506 D35 -3.13239 0.00003 -0.00136 0.00000 -0.00136 -3.13374 D36 0.01040 0.00003 -0.00113 0.00000 -0.00113 0.00927 D37 -2.98136 0.00000 0.01123 0.00000 0.01123 -2.97013 D38 -0.91223 -0.00004 0.01188 0.00000 0.01188 -0.90035 D39 1.23831 -0.00015 0.01140 0.00000 0.01140 1.24971 Item Value Threshold Converged? Maximum Force 0.001267 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.033569 0.001800 NO RMS Displacement 0.007014 0.001200 NO Predicted change in Energy=-1.472830D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.238273 -0.448367 0.368083 2 6 0 -0.193795 -0.226212 -0.951734 3 6 0 -1.530034 -0.366931 -1.267088 4 6 0 -2.442615 -0.729922 -0.286347 5 6 0 -2.023410 -0.954240 1.028828 6 6 0 -0.698662 -0.814394 1.359843 7 6 0 1.622094 -0.292491 0.633770 8 16 0 2.345045 -0.508245 2.097378 9 6 0 4.081357 -0.149384 1.766488 10 1 0 0.519065 0.047458 -1.720938 11 6 0 -1.977398 -0.085117 -2.684135 12 1 0 -2.746323 -1.239130 1.780295 13 1 0 -0.375368 -0.985456 2.379614 14 1 0 2.264185 -0.007697 -0.196460 15 1 0 4.622048 -0.450559 2.660983 16 1 0 4.427189 -0.729181 0.914765 17 1 0 4.203671 0.918606 1.603945 18 1 0 -3.487172 -0.844355 -0.547457 19 9 0 -2.101097 1.227669 -2.879360 20 9 0 -1.079323 -0.540189 -3.559049 21 9 0 -3.146032 -0.655265 -2.946425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406397 0.000000 3 C 2.409839 1.380139 0.000000 4 C 2.773934 2.398677 1.387955 0.000000 5 C 2.409918 2.792873 2.420657 1.398475 0.000000 6 C 1.412591 2.438081 2.791446 2.399676 1.372620 7 C 1.417691 2.411570 3.681673 4.190443 3.726081 8 S 2.726267 3.977730 5.133793 5.352846 4.519304 9 C 4.100515 5.066711 6.382603 6.863918 6.201623 10 H 2.165339 1.083854 2.139277 3.381408 3.876698 11 C 3.789087 2.490454 1.512474 2.526181 3.813605 12 H 3.395212 3.873678 3.395089 2.150009 1.080957 13 H 2.170548 3.421593 3.874824 3.383217 2.131113 14 H 2.148771 2.580670 3.958711 4.762736 4.558590 15 H 4.947209 6.024484 7.299647 7.659912 6.861468 16 H 4.233761 5.009021 6.354543 6.974014 6.455532 17 H 4.372682 5.213426 6.539940 7.103799 6.528005 18 H 3.856677 3.375185 2.139203 1.082762 2.153914 19 F 4.339082 3.076900 2.338437 3.266882 4.476684 20 F 4.143290 2.771431 2.342273 3.550372 4.702270 21 F 4.741549 3.588674 2.348352 2.752524 4.141533 6 7 8 9 10 6 C 0.000000 7 C 2.487061 0.000000 8 S 3.146718 1.646620 0.000000 9 C 4.843158 2.711366 1.803622 0.000000 10 H 3.422990 2.622382 4.268787 4.989070 0.000000 11 C 4.303577 4.899780 6.459521 7.518025 2.679114 12 H 2.133095 4.614511 5.153325 6.914113 4.957489 13 H 1.083381 2.741902 2.776334 4.575734 4.322205 14 H 3.442572 1.087506 2.349208 2.678685 2.317870 15 H 5.489563 3.624128 2.346428 1.087738 6.023597 16 H 5.145843 2.852756 2.404727 1.086829 4.777398 17 H 5.205357 3.012065 2.394550 1.087191 5.038856 18 H 3.378532 5.272992 6.412712 7.944807 4.268761 19 F 4.909959 5.339955 6.895614 7.855121 3.098401 20 F 4.941213 4.993870 6.612297 7.426082 2.505758 21 F 4.955692 5.973644 7.457445 8.643068 3.927922 11 12 13 14 15 11 C 0.000000 12 H 4.674840 0.000000 13 H 5.386898 2.458650 0.000000 14 H 4.917881 5.525322 3.815679 0.000000 15 H 8.500384 7.462597 5.033831 3.731035 0.000000 16 H 7.374662 7.243512 5.027525 2.536522 1.779010 17 H 7.589513 7.279378 5.019433 2.803766 1.779601 18 H 2.724198 2.474497 4.274457 5.822483 8.729755 19 F 1.332975 5.311667 5.960946 5.270652 8.872008 20 F 1.333830 5.637021 5.996794 4.771750 8.438155 21 F 1.326488 4.779388 6.012678 6.103450 9.582692 16 17 18 19 20 16 H 0.000000 17 H 1.800037 0.000000 18 H 8.049128 8.178364 0.000000 19 F 7.800203 7.742457 3.413541 0.000000 20 F 7.097352 7.529583 3.867808 2.152050 0.000000 21 F 8.501054 8.786414 2.430469 2.154490 2.158665 21 21 F 0.000000 Stoichiometry C9H8F3S(1+) Framework group C1[X(C9H8F3S)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901888 0.268532 -0.005696 2 6 0 0.305282 -0.452889 -0.021276 3 6 0 1.507496 0.224949 -0.022792 4 6 0 1.524571 1.612763 -0.012865 5 6 0 0.330012 2.339781 0.001564 6 6 0 -0.874055 1.680787 0.007505 7 6 0 -2.106103 -0.479604 -0.007997 8 16 0 -3.625755 0.154372 0.001416 9 6 0 -4.689691 -1.302015 0.006942 10 1 0 0.293650 -1.536532 -0.039235 11 6 0 2.792800 -0.571964 -0.000381 12 1 0 0.360529 3.420297 0.006290 13 1 0 -1.798891 2.244871 0.021725 14 1 0 -2.023961 -1.563957 -0.018081 15 1 0 -5.698309 -0.933017 -0.165405 16 1 0 -4.402972 -1.977462 -0.794782 17 1 0 -4.634871 -1.784283 0.979770 18 1 0 2.473893 2.133420 -0.021582 19 9 0 3.061784 -0.984123 1.238406 20 9 0 2.687011 -1.654945 -0.771783 21 9 0 3.819257 0.150699 -0.428999 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6175927 0.3098434 0.2728379 Standard basis: def2TZVP (5D, 7F) There are 522 symmetry adapted cartesian basis functions of A symmetry. There are 457 symmetry adapted basis functions of A symmetry. 457 basis functions, 745 primitive gaussians, 522 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 872.4557828621 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14133 LenP2D= 33056. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 7.52D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Initial guess from the checkpoint file: "4-thionium_3cf3_3_1_m062x.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001431 -0.000179 -0.000007 Ang= 0.17 deg. ExpMin= 9.52D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -1045.23724608 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14133 LenP2D= 33056. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000507549 -0.000041248 0.000010032 2 6 -0.000126652 -0.000149417 0.000120481 3 6 0.001550312 0.000188931 -0.000382156 4 6 -0.000275565 -0.000101266 0.000525180 5 6 -0.000681759 -0.000039061 -0.000435799 6 6 0.000791199 0.000210880 0.000111773 7 6 0.000275768 0.000070374 0.000289907 8 16 -0.000139134 -0.000424713 0.000079392 9 6 0.000503379 0.000393023 0.000094011 10 1 -0.000110473 0.000053270 0.000072788 11 6 0.000553847 0.000135388 -0.000080029 12 1 -0.000013638 0.000075438 0.000017897 13 1 -0.000070728 -0.000138948 -0.000086055 14 1 -0.000028432 -0.000020473 -0.000178245 15 1 -0.000213135 0.000032235 0.000031558 16 1 -0.000338450 -0.000075490 -0.000044436 17 1 0.000120639 -0.000005400 -0.000109057 18 1 -0.000049259 0.000008301 -0.000000151 19 9 -0.000151166 -0.000204595 -0.000159355 20 9 -0.000577722 0.000261202 0.000280407 21 9 -0.000511482 -0.000228433 -0.000158144 ------------------------------------------------------------------- Cartesian Forces: Max 0.001550312 RMS 0.000331361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001152644 RMS 0.000242319 Search for a local minimum. Step number 17 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 14 16 17 DE= -2.25D-06 DEPred=-1.47D-06 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 3.74D-02 DXNew= 1.2318D+00 1.1224D-01 Trust test= 1.53D+00 RLast= 3.74D-02 DXMaxT set to 7.32D-01 ITU= 1 1 -1 1 -1 1 1 0 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00008 0.00437 0.01018 0.01393 0.01620 Eigenvalues --- 0.01735 0.01972 0.02040 0.02120 0.02127 Eigenvalues --- 0.02142 0.02162 0.02808 0.04122 0.07929 Eigenvalues --- 0.09994 0.10321 0.11305 0.12807 0.13245 Eigenvalues --- 0.15981 0.15998 0.16009 0.16017 0.16176 Eigenvalues --- 0.16919 0.17582 0.21618 0.22039 0.23501 Eigenvalues --- 0.23695 0.24746 0.25239 0.25377 0.26362 Eigenvalues --- 0.28849 0.31221 0.34314 0.34488 0.34656 Eigenvalues --- 0.34922 0.35355 0.35482 0.35603 0.35689 Eigenvalues --- 0.35776 0.37859 0.41016 0.41880 0.44375 Eigenvalues --- 0.44668 0.45501 0.45809 0.48668 0.58434 Eigenvalues --- 0.59227 0.61685 Eigenvalue 1 is 7.80D-05 Eigenvector: D24 D25 D26 D21 D22 1 -0.38002 -0.37366 -0.37293 -0.35595 -0.34959 D23 D38 D39 D37 D16 1 -0.34886 0.26061 0.25997 0.25633 -0.03259 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-7.99229196D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 3 points instead of 10 EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.94295 0.05705 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00040015 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65770 0.00014 -0.00000 0.00000 -0.00000 2.65770 R2 2.66941 -0.00021 0.00001 0.00000 0.00001 2.66942 R3 2.67905 0.00020 0.00000 0.00000 0.00000 2.67905 R4 2.60809 -0.00022 0.00000 0.00000 0.00000 2.60809 R5 2.04819 -0.00011 0.00001 0.00000 0.00001 2.04820 R6 2.62285 0.00049 0.00000 0.00000 0.00000 2.62286 R7 2.85816 0.00031 0.00001 0.00000 0.00001 2.85817 R8 2.64274 -0.00044 0.00000 0.00000 0.00000 2.64274 R9 2.04612 0.00005 -0.00001 0.00000 -0.00001 2.04612 R10 2.59388 0.00044 0.00000 0.00000 0.00000 2.59388 R11 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 R12 2.04729 -0.00008 -0.00000 0.00000 -0.00000 2.04729 R13 3.11166 0.00004 0.00001 0.00000 0.00001 3.11167 R14 2.05509 0.00011 0.00001 0.00000 0.00001 2.05510 R15 3.40835 0.00014 0.00001 0.00000 0.00001 3.40837 R16 2.05553 -0.00009 -0.00001 0.00000 -0.00001 2.05552 R17 2.05381 -0.00003 -0.00000 0.00000 -0.00000 2.05381 R18 2.05449 0.00002 0.00000 0.00000 0.00000 2.05449 R19 2.51896 -0.00016 0.00000 0.00000 0.00000 2.51896 R20 2.52057 -0.00066 -0.00000 0.00000 -0.00000 2.52057 R21 2.50670 0.00058 0.00000 0.00000 0.00000 2.50670 A1 2.08981 0.00016 0.00000 0.00000 0.00000 2.08981 A2 2.04697 0.00003 0.00000 0.00000 0.00000 2.04697 A3 2.14640 -0.00018 -0.00001 0.00000 -0.00001 2.14639 A4 2.08951 -0.00008 0.00000 0.00000 0.00000 2.08952 A5 2.09882 0.00007 -0.00000 0.00000 -0.00000 2.09882 A6 2.09482 0.00001 -0.00000 0.00000 -0.00000 2.09482 A7 2.09647 -0.00006 -0.00000 0.00000 -0.00000 2.09647 A8 2.07311 0.00115 -0.00008 0.00000 -0.00008 2.07303 A9 2.11330 -0.00110 0.00007 0.00000 0.00007 2.11337 A10 2.10526 0.00013 -0.00000 0.00000 -0.00000 2.10526 A11 2.08465 -0.00006 0.00000 0.00000 0.00000 2.08466 A12 2.09326 -0.00007 -0.00000 0.00000 -0.00000 2.09326 A13 2.09411 -0.00009 0.00000 0.00000 0.00000 2.09411 A14 2.08930 0.00004 -0.00000 0.00000 -0.00000 2.08930 A15 2.09977 0.00005 0.00000 0.00000 0.00000 2.09977 A16 2.09120 -0.00005 -0.00000 0.00000 -0.00000 2.09119 A17 2.09884 0.00010 0.00000 0.00000 0.00000 2.09885 A18 2.09314 -0.00005 0.00000 0.00000 0.00000 2.09314 A19 2.19043 0.00004 0.00001 0.00000 0.00001 2.19043 A20 2.05109 -0.00015 -0.00000 0.00000 -0.00000 2.05109 A21 2.04167 0.00011 -0.00000 0.00000 -0.00000 2.04166 A22 1.80650 -0.00027 -0.00008 0.00000 -0.00008 1.80642 A23 1.84686 -0.00022 -0.00005 0.00000 -0.00005 1.84681 A24 1.92192 -0.00055 -0.00005 0.00000 -0.00005 1.92187 A25 1.90836 0.00034 0.00005 0.00000 0.00005 1.90841 A26 1.91619 0.00027 0.00002 0.00000 0.00002 1.91621 A27 1.91667 0.00009 0.00001 0.00000 0.00001 1.91668 A28 1.95098 0.00006 0.00002 0.00000 0.00002 1.95100 A29 1.92642 0.00035 0.00001 0.00000 0.00001 1.92642 A30 1.93033 0.00031 -0.00004 0.00000 -0.00004 1.93028 A31 1.94524 -0.00008 0.00002 0.00000 0.00002 1.94526 A32 1.87803 -0.00020 -0.00002 0.00000 -0.00002 1.87801 A33 1.88872 -0.00022 0.00001 0.00000 0.00001 1.88873 A34 1.89319 -0.00018 0.00002 0.00000 0.00002 1.89321 D1 0.00063 -0.00001 0.00002 0.00000 0.00002 0.00065 D2 -3.13331 -0.00003 0.00002 0.00000 0.00002 -3.13329 D3 3.13911 -0.00001 0.00002 0.00000 0.00002 3.13913 D4 0.00518 -0.00003 0.00001 0.00000 0.00001 0.00519 D5 0.00292 -0.00003 -0.00005 0.00000 -0.00005 0.00288 D6 -3.13927 -0.00006 -0.00008 0.00000 -0.00008 -3.13935 D7 -3.13538 -0.00004 -0.00004 0.00000 -0.00004 -3.13542 D8 0.00562 -0.00006 -0.00007 0.00000 -0.00007 0.00555 D9 -3.13647 -0.00002 -0.00001 0.00000 -0.00001 -3.13648 D10 0.00369 -0.00001 -0.00000 0.00000 -0.00000 0.00369 D11 0.00191 -0.00001 -0.00002 0.00000 -0.00002 0.00189 D12 -3.14112 0.00000 -0.00001 0.00000 -0.00001 -3.14112 D13 -0.00322 0.00004 0.00002 0.00000 0.00002 -0.00321 D14 3.11195 0.00001 -0.00012 0.00000 -0.00012 3.11183 D15 3.13072 0.00006 0.00002 0.00000 0.00002 3.13075 D16 -0.03728 0.00003 -0.00011 0.00000 -0.00011 -0.03740 D17 0.00234 -0.00003 -0.00004 0.00000 -0.00004 0.00230 D18 -3.13373 -0.00003 -0.00002 0.00000 -0.00002 -3.13375 D19 -3.11222 -0.00003 0.00010 0.00000 0.00010 -3.11212 D20 0.03490 -0.00003 0.00012 0.00000 0.00012 0.03502 D21 -1.39372 -0.00011 0.00082 0.00000 0.00082 -1.39290 D22 0.68258 0.00006 0.00077 0.00000 0.00077 0.68335 D23 2.79017 -0.00001 0.00078 0.00000 0.00078 2.79095 D24 1.72119 -0.00012 0.00068 0.00000 0.00068 1.72187 D25 -2.48570 0.00004 0.00063 0.00000 0.00063 -2.48506 D26 -0.37810 -0.00002 0.00064 0.00000 0.00064 -0.37746 D27 0.00125 -0.00001 0.00002 0.00000 0.00002 0.00127 D28 -3.13854 -0.00001 0.00002 0.00000 0.00002 -3.13851 D29 3.13729 -0.00002 -0.00000 0.00000 -0.00000 3.13729 D30 -0.00250 -0.00001 0.00000 0.00000 0.00000 -0.00249 D31 -0.00384 0.00004 0.00002 0.00000 0.00002 -0.00381 D32 3.13835 0.00007 0.00006 0.00000 0.00006 3.13841 D33 3.13594 0.00004 0.00002 0.00000 0.00002 3.13596 D34 -0.00506 0.00007 0.00005 0.00000 0.00005 -0.00501 D35 -3.13374 0.00010 0.00008 0.00000 0.00008 -3.13367 D36 0.00927 0.00009 0.00006 0.00000 0.00006 0.00934 D37 -2.97013 0.00002 -0.00064 0.00000 -0.00064 -2.97077 D38 -0.90035 -0.00007 -0.00068 0.00000 -0.00068 -0.90103 D39 1.24971 -0.00013 -0.00065 0.00000 -0.00065 1.24906 Item Value Threshold Converged? Maximum Force 0.001153 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.001915 0.001800 NO RMS Displacement 0.000400 0.001200 YES Predicted change in Energy=-6.721527D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.238264 -0.448467 0.368097 2 6 0 -0.193810 -0.226275 -0.951709 3 6 0 -1.530047 -0.367006 -1.267069 4 6 0 -2.442625 -0.730026 -0.286333 5 6 0 -2.023410 -0.954406 1.028830 6 6 0 -0.698659 -0.814574 1.359845 7 6 0 1.622078 -0.292555 0.633797 8 16 0 2.345040 -0.508323 2.097406 9 6 0 4.081295 -0.149239 1.766411 10 1 0 0.519048 0.047438 -1.720905 11 6 0 -1.977333 -0.084974 -2.684101 12 1 0 -2.746318 -1.239337 1.780287 13 1 0 -0.375350 -0.985734 2.379593 14 1 0 2.264163 -0.007707 -0.196425 15 1 0 4.621952 -0.449792 2.661132 16 1 0 4.427271 -0.729491 0.915057 17 1 0 4.203417 0.918679 1.603249 18 1 0 -3.487180 -0.844449 -0.547439 19 9 0 -2.100084 1.227889 -2.879429 20 9 0 -1.079619 -0.540748 -3.559016 21 9 0 -3.146392 -0.654303 -2.946279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406394 0.000000 3 C 2.409839 1.380140 0.000000 4 C 2.773935 2.398678 1.387957 0.000000 5 C 2.409919 2.792873 2.420660 1.398477 0.000000 6 C 1.412594 2.438083 2.791451 2.399680 1.372621 7 C 1.417691 2.411571 3.681674 4.190445 3.726081 8 S 2.726280 3.977740 5.133806 5.352859 4.519314 9 C 4.100452 5.066619 6.382521 6.863861 6.201591 10 H 2.165339 1.083858 2.139280 3.381413 3.876703 11 C 3.789052 2.490402 1.512478 2.526239 3.813646 12 H 3.395214 3.873679 3.395092 2.150010 1.080958 13 H 2.170551 3.421594 3.874828 3.383219 2.131113 14 H 2.148772 2.580670 3.958712 4.762738 4.558592 15 H 4.947194 6.024462 7.299637 7.659916 6.861478 16 H 4.233901 5.009234 6.354738 6.974152 6.455603 17 H 4.372314 5.212901 6.539443 7.103422 6.527769 18 H 3.856675 3.375183 2.139203 1.082759 2.153912 19 F 4.338716 3.076455 2.338447 3.267248 4.476915 20 F 4.143374 2.771571 2.342241 3.550221 4.702147 21 F 4.741662 3.588769 2.348374 2.752515 4.141575 6 7 8 9 10 6 C 0.000000 7 C 2.487060 0.000000 8 S 3.146727 1.646627 0.000000 9 C 4.843131 2.711291 1.803629 0.000000 10 H 3.422995 2.622383 4.268796 4.988954 0.000000 11 C 4.303583 4.899725 6.459485 7.517856 2.679029 12 H 2.133097 4.614512 5.153336 6.914101 4.957494 13 H 1.083379 2.741900 2.776342 4.575740 4.322207 14 H 3.442575 1.087511 2.349217 2.678568 2.317867 15 H 5.489564 3.624093 2.346388 1.087735 6.023563 16 H 5.145894 2.852915 2.404693 1.086828 4.777669 17 H 5.205166 3.011683 2.394596 1.087191 5.038218 18 H 3.378532 5.272991 6.412720 7.944749 4.268765 19 F 4.909896 5.339381 6.895103 7.854282 3.097659 20 F 4.941185 4.994042 6.612447 7.426203 2.506063 21 F 4.955784 5.973786 7.457607 8.643148 3.928032 11 12 13 14 15 11 C 0.000000 12 H 4.674896 0.000000 13 H 5.386902 2.458652 0.000000 14 H 4.917803 5.525325 3.815682 0.000000 15 H 8.500304 7.462618 5.033838 3.730984 0.000000 16 H 7.374842 7.243544 5.027493 2.536809 1.779019 17 H 7.588831 7.279230 5.019422 2.803163 1.779607 18 H 2.724292 2.474494 4.274455 5.822482 8.729760 19 F 1.332977 5.312040 5.960884 5.269900 8.871199 20 F 1.333828 5.636849 5.996756 4.772005 8.438390 21 F 1.326489 4.779409 6.012773 6.103597 9.582904 16 17 18 19 20 16 H 0.000000 17 H 1.800051 0.000000 18 H 8.049264 8.177980 0.000000 19 F 7.799731 7.741067 3.414205 0.000000 20 F 7.097802 7.529235 3.867581 2.152037 0.000000 21 F 8.501526 8.785908 2.430376 2.154502 2.158678 21 21 F 0.000000 Stoichiometry C9H8F3S(1+) Framework group C1[X(C9H8F3S)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901871 0.268573 -0.005759 2 6 0 0.305307 -0.452830 -0.021391 3 6 0 1.507514 0.225020 -0.022878 4 6 0 1.524572 1.612836 -0.012851 5 6 0 0.330002 2.339839 0.001603 6 6 0 -0.874059 1.680831 0.007492 7 6 0 -2.106078 -0.479575 -0.008069 8 16 0 -3.625748 0.154378 0.001417 9 6 0 -4.689543 -1.302120 0.007026 10 1 0 0.293687 -1.536476 -0.039406 11 6 0 2.792769 -0.571976 -0.000364 12 1 0 0.360508 3.420356 0.006387 13 1 0 -1.798901 2.244902 0.021679 14 1 0 -2.023920 -1.563931 -0.018201 15 1 0 -5.698272 -0.933103 -0.164612 16 1 0 -4.403201 -1.977196 -0.795143 17 1 0 -4.634147 -1.784776 0.979630 18 1 0 2.473884 2.133506 -0.021527 19 9 0 3.061144 -0.984955 1.238285 20 9 0 2.687224 -1.654466 -0.772487 21 9 0 3.819482 0.150875 -0.428056 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6175190 0.3098522 0.2728426 Standard basis: def2TZVP (5D, 7F) There are 522 symmetry adapted cartesian basis functions of A symmetry. There are 457 symmetry adapted basis functions of A symmetry. 457 basis functions, 745 primitive gaussians, 522 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 872.4569774819 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14133 LenP2D= 33055. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 7.52D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Initial guess from the checkpoint file: "4-thionium_3cf3_3_1_m062x.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000082 0.000010 0.000000 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -1045.23724602 A.U. after 6 cycles NFock= 6 Conv=0.57D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14133 LenP2D= 33055. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000504417 -0.000047014 0.000010403 2 6 -0.000123596 -0.000150512 0.000121610 3 6 0.001543847 0.000203198 -0.000377963 4 6 -0.000272080 -0.000102714 0.000519069 5 6 -0.000678313 -0.000040694 -0.000435375 6 6 0.000788014 0.000209982 0.000108365 7 6 0.000270391 0.000069163 0.000291259 8 16 -0.000138038 -0.000415736 0.000068341 9 6 0.000500483 0.000386176 0.000100521 10 1 -0.000111792 0.000054512 0.000074440 11 6 0.000551332 0.000126622 -0.000076389 12 1 -0.000013498 0.000075053 0.000017781 13 1 -0.000070543 -0.000136280 -0.000084177 14 1 -0.000029930 -0.000019901 -0.000175113 15 1 -0.000206807 0.000032849 0.000030406 16 1 -0.000334832 -0.000074609 -0.000043739 17 1 0.000117969 -0.000006939 -0.000108496 18 1 -0.000051278 0.000009800 -0.000000822 19 9 -0.000152511 -0.000206221 -0.000156588 20 9 -0.000578179 0.000259400 0.000274208 21 9 -0.000506223 -0.000226136 -0.000157739 ------------------------------------------------------------------- Cartesian Forces: Max 0.001543847 RMS 0.000329405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001159041 RMS 0.000241879 Search for a local minimum. Step number 18 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 14 16 17 18 DE= 6.00D-08 DEPred=-6.72D-08 R=-8.92D-01 Trust test=-8.92D-01 RLast= 2.13D-03 DXMaxT set to 3.66D-01 ITU= -1 1 1 -1 1 -1 1 1 0 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00008 0.00440 0.01018 0.01444 0.01627 Eigenvalues --- 0.01788 0.01969 0.02036 0.02120 0.02126 Eigenvalues --- 0.02142 0.02162 0.02813 0.04120 0.07977 Eigenvalues --- 0.09992 0.10317 0.11421 0.12786 0.13361 Eigenvalues --- 0.15984 0.16000 0.16008 0.16017 0.16173 Eigenvalues --- 0.16957 0.18941 0.21680 0.22043 0.23528 Eigenvalues --- 0.23698 0.24810 0.25247 0.25439 0.26518 Eigenvalues --- 0.28865 0.31507 0.34298 0.34495 0.34655 Eigenvalues --- 0.34936 0.35378 0.35491 0.35631 0.35690 Eigenvalues --- 0.35824 0.37855 0.41050 0.41885 0.44397 Eigenvalues --- 0.44994 0.45540 0.46912 0.48862 0.58591 Eigenvalues --- 0.59287 0.62913 Eigenvalue 1 is 8.03D-05 Eigenvector: D24 D25 D26 D21 D22 1 -0.38848 -0.37743 -0.37703 -0.36716 -0.35612 D23 D38 D39 D37 D16 1 -0.35572 0.24152 0.23873 0.23837 -0.02411 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-9.75155184D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. EnCoef did 100 forward-backward iterations EnCoef did 1 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.98457 0.00000 0.01543 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010207 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65770 0.00014 -0.00000 0.00000 -0.00000 2.65770 R2 2.66942 -0.00021 0.00000 0.00000 0.00000 2.66942 R3 2.67905 0.00020 0.00000 0.00000 0.00000 2.67905 R4 2.60809 -0.00021 0.00000 0.00000 0.00000 2.60809 R5 2.04820 -0.00011 0.00000 0.00000 0.00000 2.04820 R6 2.62286 0.00049 0.00000 0.00000 0.00000 2.62286 R7 2.85817 0.00031 0.00000 0.00000 0.00000 2.85817 R8 2.64274 -0.00044 0.00000 0.00000 0.00000 2.64274 R9 2.04612 0.00005 -0.00000 0.00000 -0.00000 2.04612 R10 2.59388 0.00044 0.00000 0.00000 0.00000 2.59388 R11 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 R12 2.04729 -0.00008 -0.00000 0.00000 -0.00000 2.04729 R13 3.11167 0.00003 0.00000 0.00000 0.00000 3.11168 R14 2.05510 0.00011 0.00000 0.00000 0.00000 2.05510 R15 3.40837 0.00014 0.00000 0.00000 0.00000 3.40837 R16 2.05552 -0.00009 -0.00000 0.00000 -0.00000 2.05552 R17 2.05381 -0.00003 -0.00000 0.00000 -0.00000 2.05381 R18 2.05449 0.00002 0.00000 0.00000 0.00000 2.05449 R19 2.51896 -0.00016 0.00000 0.00000 0.00000 2.51896 R20 2.52057 -0.00066 -0.00000 0.00000 -0.00000 2.52057 R21 2.50670 0.00057 0.00000 0.00000 0.00000 2.50670 A1 2.08981 0.00015 0.00000 0.00000 0.00000 2.08982 A2 2.04697 0.00003 0.00000 0.00000 0.00000 2.04697 A3 2.14639 -0.00018 -0.00000 0.00000 -0.00000 2.14639 A4 2.08952 -0.00008 0.00000 0.00000 0.00000 2.08952 A5 2.09882 0.00007 -0.00000 0.00000 -0.00000 2.09882 A6 2.09482 0.00001 -0.00000 0.00000 -0.00000 2.09482 A7 2.09647 -0.00006 -0.00000 0.00000 -0.00000 2.09647 A8 2.07303 0.00116 -0.00002 0.00000 -0.00002 2.07302 A9 2.11337 -0.00110 0.00002 0.00000 0.00002 2.11339 A10 2.10526 0.00013 -0.00000 0.00000 -0.00000 2.10526 A11 2.08466 -0.00006 0.00000 0.00000 0.00000 2.08466 A12 2.09326 -0.00007 -0.00000 0.00000 -0.00000 2.09326 A13 2.09411 -0.00009 0.00000 0.00000 0.00000 2.09411 A14 2.08930 0.00004 -0.00000 0.00000 -0.00000 2.08930 A15 2.09977 0.00005 0.00000 0.00000 0.00000 2.09977 A16 2.09119 -0.00005 -0.00000 0.00000 -0.00000 2.09119 A17 2.09885 0.00010 0.00000 0.00000 0.00000 2.09885 A18 2.09314 -0.00005 0.00000 0.00000 0.00000 2.09314 A19 2.19043 0.00004 0.00000 0.00000 0.00000 2.19044 A20 2.05109 -0.00015 -0.00000 0.00000 -0.00000 2.05109 A21 2.04166 0.00011 -0.00000 0.00000 -0.00000 2.04166 A22 1.80642 -0.00025 -0.00002 0.00000 -0.00002 1.80640 A23 1.84681 -0.00021 -0.00001 0.00000 -0.00001 1.84679 A24 1.92187 -0.00055 -0.00001 0.00000 -0.00001 1.92186 A25 1.90841 0.00033 0.00001 0.00000 0.00001 1.90842 A26 1.91621 0.00027 0.00000 0.00000 0.00000 1.91622 A27 1.91668 0.00009 0.00000 0.00000 0.00000 1.91668 A28 1.95100 0.00005 0.00001 0.00000 0.00001 1.95101 A29 1.92642 0.00034 0.00000 0.00000 0.00000 1.92642 A30 1.93028 0.00032 -0.00001 0.00000 -0.00001 1.93027 A31 1.94526 -0.00008 0.00001 0.00000 0.00001 1.94527 A32 1.87801 -0.00020 -0.00000 0.00000 -0.00000 1.87801 A33 1.88873 -0.00022 0.00000 0.00000 0.00000 1.88873 A34 1.89321 -0.00018 0.00000 0.00000 0.00000 1.89321 D1 0.00065 -0.00001 0.00001 0.00000 0.00001 0.00066 D2 -3.13329 -0.00003 0.00000 0.00000 0.00000 -3.13328 D3 3.13913 -0.00001 0.00000 0.00000 0.00000 3.13913 D4 0.00519 -0.00003 0.00000 0.00000 0.00000 0.00520 D5 0.00288 -0.00003 -0.00001 0.00000 -0.00001 0.00287 D6 -3.13935 -0.00005 -0.00002 0.00000 -0.00002 -3.13937 D7 -3.13542 -0.00004 -0.00001 0.00000 -0.00001 -3.13543 D8 0.00555 -0.00006 -0.00002 0.00000 -0.00002 0.00553 D9 -3.13648 -0.00002 -0.00000 0.00000 -0.00000 -3.13649 D10 0.00369 -0.00001 -0.00000 0.00000 -0.00000 0.00369 D11 0.00189 -0.00001 -0.00001 0.00000 -0.00001 0.00188 D12 -3.14112 -0.00000 -0.00000 0.00000 -0.00000 -3.14113 D13 -0.00321 0.00004 0.00000 0.00000 0.00000 -0.00320 D14 3.11183 0.00001 -0.00003 0.00000 -0.00003 3.11180 D15 3.13075 0.00006 0.00001 0.00000 0.00001 3.13075 D16 -0.03740 0.00003 -0.00003 0.00000 -0.00003 -0.03743 D17 0.00230 -0.00003 -0.00001 0.00000 -0.00001 0.00229 D18 -3.13375 -0.00003 -0.00001 0.00000 -0.00001 -3.13376 D19 -3.11212 -0.00004 0.00003 0.00000 0.00003 -3.11209 D20 0.03502 -0.00003 0.00003 0.00000 0.00003 0.03505 D21 -1.39290 -0.00011 0.00021 0.00000 0.00021 -1.39270 D22 0.68335 0.00006 0.00020 0.00000 0.00020 0.68355 D23 2.79095 -0.00001 0.00020 0.00000 0.00020 2.79115 D24 1.72187 -0.00013 0.00017 0.00000 0.00017 1.72204 D25 -2.48506 0.00005 0.00016 0.00000 0.00016 -2.48490 D26 -0.37746 -0.00002 0.00016 0.00000 0.00016 -0.37730 D27 0.00127 -0.00001 0.00000 0.00000 0.00000 0.00127 D28 -3.13851 -0.00001 0.00001 0.00000 0.00001 -3.13851 D29 3.13729 -0.00002 -0.00000 0.00000 -0.00000 3.13729 D30 -0.00249 -0.00001 0.00000 0.00000 0.00000 -0.00249 D31 -0.00381 0.00004 0.00001 0.00000 0.00001 -0.00381 D32 3.13841 0.00007 0.00001 0.00000 0.00001 3.13842 D33 3.13596 0.00004 0.00001 0.00000 0.00001 3.13596 D34 -0.00501 0.00007 0.00001 0.00000 0.00001 -0.00499 D35 -3.13367 0.00010 0.00002 0.00000 0.00002 -3.13365 D36 0.00934 0.00009 0.00002 0.00000 0.00002 0.00935 D37 -2.97077 0.00002 -0.00016 0.00000 -0.00016 -2.97094 D38 -0.90103 -0.00007 -0.00017 0.00000 -0.00017 -0.90120 D39 1.24906 -0.00014 -0.00017 0.00000 -0.00017 1.24890 Item Value Threshold Converged? Maximum Force 0.001159 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.000488 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy=-1.844126D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.238261 -0.448492 0.368101 2 6 0 -0.193814 -0.226292 -0.951702 3 6 0 -1.530050 -0.367025 -1.267064 4 6 0 -2.442627 -0.730052 -0.286329 5 6 0 -2.023410 -0.954449 1.028830 6 6 0 -0.698658 -0.814619 1.359845 7 6 0 1.622074 -0.292571 0.633804 8 16 0 2.345039 -0.508343 2.097413 9 6 0 4.081279 -0.149202 1.766392 10 1 0 0.519043 0.047433 -1.720897 11 6 0 -1.977317 -0.084937 -2.684093 12 1 0 -2.746316 -1.239389 1.780285 13 1 0 -0.375345 -0.985805 2.379587 14 1 0 2.264157 -0.007709 -0.196416 15 1 0 4.621927 -0.449596 2.661170 16 1 0 4.427292 -0.729570 0.915132 17 1 0 4.203352 0.918698 1.603071 18 1 0 -3.487183 -0.844473 -0.547434 19 9 0 -2.099825 1.227944 -2.879446 20 9 0 -1.079695 -0.540891 -3.559008 21 9 0 -3.146484 -0.654058 -2.946242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406394 0.000000 3 C 2.409839 1.380140 0.000000 4 C 2.773935 2.398678 1.387958 0.000000 5 C 2.409919 2.792874 2.420661 1.398478 0.000000 6 C 1.412594 2.438083 2.791452 2.399681 1.372622 7 C 1.417691 2.411571 3.681675 4.190445 3.726081 8 S 2.726283 3.977742 5.133809 5.352862 4.519317 9 C 4.100436 5.066596 6.382500 6.863847 6.201584 10 H 2.165339 1.083859 2.139281 3.381414 3.876704 11 C 3.789043 2.490389 1.512479 2.526254 3.813656 12 H 3.395215 3.873679 3.395093 2.150010 1.080958 13 H 2.170552 3.421594 3.874828 3.383219 2.131113 14 H 2.148772 2.580669 3.958712 4.762739 4.558593 15 H 4.947190 6.024456 7.299634 7.659917 6.861480 16 H 4.233937 5.009289 6.354788 6.974187 6.455621 17 H 4.372220 5.212767 6.539316 7.103326 6.527709 18 H 3.856674 3.375183 2.139203 1.082758 2.153912 19 F 4.338623 3.076341 2.338450 3.267341 4.476975 20 F 4.143396 2.771606 2.342233 3.550182 4.702115 21 F 4.741691 3.588793 2.348380 2.752513 4.141585 6 7 8 9 10 6 C 0.000000 7 C 2.487060 0.000000 8 S 3.146729 1.646629 0.000000 9 C 4.843124 2.711272 1.803631 0.000000 10 H 3.422996 2.622384 4.268798 4.988924 0.000000 11 C 4.303584 4.899711 6.459476 7.517813 2.679008 12 H 2.133097 4.614512 5.153339 6.914098 4.957495 13 H 1.083379 2.741900 2.776344 4.575741 4.322208 14 H 3.442575 1.087512 2.349219 2.678538 2.317866 15 H 5.489564 3.624084 2.346378 1.087734 6.023554 16 H 5.145907 2.852956 2.404684 1.086828 4.777738 17 H 5.205117 3.011585 2.394608 1.087191 5.038055 18 H 3.378532 5.272990 6.412723 7.944734 4.268765 19 F 4.909881 5.339235 6.894972 7.854068 3.097469 20 F 4.941177 4.994086 6.612485 7.426234 2.506141 21 F 4.955807 5.973822 7.457649 8.643168 3.928060 11 12 13 14 15 11 C 0.000000 12 H 4.674910 0.000000 13 H 5.386903 2.458653 0.000000 14 H 4.917783 5.525326 3.815683 0.000000 15 H 8.500284 7.462623 5.033839 3.730971 0.000000 16 H 7.374888 7.243553 5.027485 2.536883 1.779022 17 H 7.588657 7.279192 5.019420 2.803010 1.779608 18 H 2.724316 2.474493 4.274454 5.822482 8.729761 19 F 1.332977 5.312135 5.960868 5.269708 8.870993 20 F 1.333827 5.636805 5.996747 4.772070 8.438450 21 F 1.326489 4.779414 6.012797 6.103634 9.582958 16 17 18 19 20 16 H 0.000000 17 H 1.800055 0.000000 18 H 8.049298 8.177883 0.000000 19 F 7.799611 7.740713 3.414375 0.000000 20 F 7.097917 7.529146 3.867523 2.152034 0.000000 21 F 8.501646 8.785779 2.430352 2.154505 2.158682 21 21 F 0.000000 Stoichiometry C9H8F3S(1+) Framework group C1[X(C9H8F3S)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901866 0.268584 -0.005775 2 6 0 0.305313 -0.452815 -0.021420 3 6 0 1.507519 0.225038 -0.022901 4 6 0 1.524572 1.612855 -0.012847 5 6 0 0.330000 2.339854 0.001613 6 6 0 -0.874060 1.680842 0.007489 7 6 0 -2.106072 -0.479568 -0.008087 8 16 0 -3.625746 0.154379 0.001417 9 6 0 -4.689506 -1.302147 0.007048 10 1 0 0.293696 -1.536462 -0.039450 11 6 0 2.792761 -0.571979 -0.000360 12 1 0 0.360502 3.420371 0.006412 13 1 0 -1.798903 2.244910 0.021668 14 1 0 -2.023910 -1.563924 -0.018231 15 1 0 -5.698263 -0.933125 -0.164410 16 1 0 -4.403259 -1.977128 -0.795236 17 1 0 -4.633963 -1.784902 0.979594 18 1 0 2.473882 2.133528 -0.021513 19 9 0 3.060980 -0.985167 1.238253 20 9 0 2.687279 -1.654343 -0.772666 21 9 0 3.819539 0.150919 -0.427816 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6175002 0.3098544 0.2728438 Standard basis: def2TZVP (5D, 7F) There are 522 symmetry adapted cartesian basis functions of A symmetry. There are 457 symmetry adapted basis functions of A symmetry. 457 basis functions, 745 primitive gaussians, 522 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 872.4572823733 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14133 LenP2D= 33055. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 7.52D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Initial guess from the checkpoint file: "4-thionium_3cf3_3_1_m062x.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000021 0.000003 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -1045.23724600 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14133 LenP2D= 33055. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000503648 -0.000048516 0.000010521 2 6 -0.000122694 -0.000150812 0.000122014 3 6 0.001542220 0.000206838 -0.000376947 4 6 -0.000271164 -0.000103071 0.000517534 5 6 -0.000677351 -0.000041104 -0.000435199 6 6 0.000787260 0.000209774 0.000107475 7 6 0.000269026 0.000068849 0.000291557 8 16 -0.000137811 -0.000413457 0.000065434 9 6 0.000499739 0.000384409 0.000102183 10 1 -0.000112159 0.000054823 0.000074870 11 6 0.000550602 0.000124521 -0.000075466 12 1 -0.000013494 0.000074950 0.000017758 13 1 -0.000070530 -0.000135587 -0.000083768 14 1 -0.000030354 -0.000019748 -0.000174240 15 1 -0.000205181 0.000032998 0.000030114 16 1 -0.000333916 -0.000074372 -0.000043554 17 1 0.000117309 -0.000007302 -0.000108351 18 1 -0.000051875 0.000010175 -0.000001019 19 9 -0.000152864 -0.000206683 -0.000155863 20 9 -0.000578239 0.000258915 0.000272585 21 9 -0.000504876 -0.000225601 -0.000157638 ------------------------------------------------------------------- Cartesian Forces: Max 0.001542220 RMS 0.000328910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001160728 RMS 0.000241776 Search for a local minimum. Step number 19 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 14 16 17 19 DE= 1.66D-08 DEPred=-1.84D-08 R=-9.00D-01 Trust test=-9.00D-01 RLast= 5.44D-04 DXMaxT set to 1.83D-01 ITU= -1 -1 1 1 -1 1 -1 1 1 0 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00007 0.00444 0.01018 0.01446 0.01634 Eigenvalues --- 0.01814 0.01968 0.02034 0.02121 0.02125 Eigenvalues --- 0.02141 0.02162 0.02810 0.04120 0.08232 Eigenvalues --- 0.09989 0.10309 0.11449 0.12772 0.13428 Eigenvalues --- 0.15984 0.15999 0.16009 0.16017 0.16170 Eigenvalues --- 0.16960 0.19278 0.21693 0.22045 0.23532 Eigenvalues --- 0.23696 0.24811 0.25247 0.25445 0.26544 Eigenvalues --- 0.28869 0.31544 0.34303 0.34492 0.34654 Eigenvalues --- 0.34938 0.35368 0.35491 0.35639 0.35690 Eigenvalues --- 0.35817 0.37846 0.41051 0.41885 0.44420 Eigenvalues --- 0.45018 0.45546 0.47274 0.49015 0.58634 Eigenvalues --- 0.59310 0.63455 Eigenvalue 1 is 7.18D-05 Eigenvector: D24 D25 D26 D21 D22 1 -0.39042 -0.37920 -0.37860 -0.36764 -0.35642 D23 D38 D39 D37 D20 1 -0.35582 0.23789 0.23515 0.23514 0.02514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-9.62181182D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. EnCoef did 100 forward-backward iterations EnCoef did 1 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.99653 0.00000 0.00000 0.00347 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002259 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65770 0.00014 -0.00000 0.00000 -0.00000 2.65770 R2 2.66942 -0.00021 0.00000 0.00000 0.00000 2.66942 R3 2.67905 0.00020 0.00000 0.00000 0.00000 2.67905 R4 2.60809 -0.00021 0.00000 0.00000 0.00000 2.60809 R5 2.04820 -0.00011 0.00000 0.00000 0.00000 2.04820 R6 2.62286 0.00048 0.00000 0.00000 0.00000 2.62286 R7 2.85817 0.00031 0.00000 0.00000 0.00000 2.85817 R8 2.64274 -0.00044 0.00000 0.00000 0.00000 2.64274 R9 2.04612 0.00005 -0.00000 0.00000 -0.00000 2.04612 R10 2.59388 0.00044 0.00000 0.00000 0.00000 2.59388 R11 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 R12 2.04729 -0.00008 -0.00000 0.00000 -0.00000 2.04729 R13 3.11168 0.00003 0.00000 0.00000 0.00000 3.11168 R14 2.05510 0.00011 0.00000 0.00000 0.00000 2.05510 R15 3.40837 0.00014 0.00000 0.00000 0.00000 3.40837 R16 2.05552 -0.00008 -0.00000 0.00000 -0.00000 2.05552 R17 2.05381 -0.00003 -0.00000 0.00000 -0.00000 2.05381 R18 2.05449 0.00002 0.00000 0.00000 0.00000 2.05449 R19 2.51896 -0.00017 0.00000 0.00000 0.00000 2.51896 R20 2.52057 -0.00066 -0.00000 0.00000 -0.00000 2.52057 R21 2.50670 0.00057 0.00000 0.00000 0.00000 2.50670 A1 2.08982 0.00015 0.00000 0.00000 0.00000 2.08982 A2 2.04697 0.00003 0.00000 0.00000 0.00000 2.04697 A3 2.14639 -0.00018 -0.00000 0.00000 -0.00000 2.14639 A4 2.08952 -0.00008 0.00000 0.00000 0.00000 2.08952 A5 2.09882 0.00007 -0.00000 0.00000 -0.00000 2.09882 A6 2.09482 0.00001 -0.00000 0.00000 -0.00000 2.09482 A7 2.09647 -0.00006 -0.00000 0.00000 -0.00000 2.09647 A8 2.07302 0.00116 -0.00000 0.00000 -0.00000 2.07301 A9 2.11339 -0.00111 0.00000 0.00000 0.00000 2.11339 A10 2.10526 0.00013 -0.00000 0.00000 -0.00000 2.10526 A11 2.08466 -0.00006 0.00000 0.00000 0.00000 2.08466 A12 2.09326 -0.00007 -0.00000 0.00000 -0.00000 2.09326 A13 2.09411 -0.00009 0.00000 0.00000 0.00000 2.09411 A14 2.08930 0.00004 -0.00000 0.00000 -0.00000 2.08930 A15 2.09977 0.00005 0.00000 0.00000 0.00000 2.09977 A16 2.09119 -0.00005 -0.00000 0.00000 -0.00000 2.09119 A17 2.09885 0.00010 0.00000 0.00000 0.00000 2.09885 A18 2.09314 -0.00005 0.00000 0.00000 0.00000 2.09314 A19 2.19044 0.00004 0.00000 0.00000 0.00000 2.19044 A20 2.05109 -0.00015 -0.00000 0.00000 -0.00000 2.05109 A21 2.04166 0.00011 -0.00000 0.00000 -0.00000 2.04166 A22 1.80640 -0.00024 -0.00000 0.00000 -0.00000 1.80639 A23 1.84679 -0.00021 -0.00000 0.00000 -0.00000 1.84679 A24 1.92186 -0.00055 -0.00000 0.00000 -0.00000 1.92185 A25 1.90842 0.00033 0.00000 0.00000 0.00000 1.90842 A26 1.91622 0.00027 0.00000 0.00000 0.00000 1.91622 A27 1.91668 0.00009 0.00000 0.00000 0.00000 1.91668 A28 1.95101 0.00005 0.00000 0.00000 0.00000 1.95101 A29 1.92642 0.00034 0.00000 0.00000 0.00000 1.92642 A30 1.93027 0.00032 -0.00000 0.00000 -0.00000 1.93027 A31 1.94527 -0.00008 0.00000 0.00000 0.00000 1.94527 A32 1.87801 -0.00020 -0.00000 0.00000 -0.00000 1.87801 A33 1.88873 -0.00022 0.00000 0.00000 0.00000 1.88873 A34 1.89321 -0.00018 0.00000 0.00000 0.00000 1.89321 D1 0.00066 -0.00001 0.00000 0.00000 0.00000 0.00066 D2 -3.13328 -0.00003 0.00000 0.00000 0.00000 -3.13328 D3 3.13913 -0.00001 0.00000 0.00000 0.00000 3.13914 D4 0.00520 -0.00003 0.00000 0.00000 0.00000 0.00520 D5 0.00287 -0.00003 -0.00000 0.00000 -0.00000 0.00286 D6 -3.13937 -0.00005 -0.00000 0.00000 -0.00000 -3.13937 D7 -3.13543 -0.00004 -0.00000 0.00000 -0.00000 -3.13543 D8 0.00553 -0.00006 -0.00000 0.00000 -0.00000 0.00552 D9 -3.13649 -0.00002 -0.00000 0.00000 -0.00000 -3.13649 D10 0.00369 -0.00001 -0.00000 0.00000 -0.00000 0.00369 D11 0.00188 -0.00001 -0.00000 0.00000 -0.00000 0.00188 D12 -3.14113 -0.00000 -0.00000 0.00000 -0.00000 -3.14113 D13 -0.00320 0.00004 0.00000 0.00000 0.00000 -0.00320 D14 3.11180 0.00001 -0.00001 0.00000 -0.00001 3.11180 D15 3.13075 0.00006 0.00000 0.00000 0.00000 3.13076 D16 -0.03743 0.00003 -0.00001 0.00000 -0.00001 -0.03743 D17 0.00229 -0.00003 -0.00000 0.00000 -0.00000 0.00228 D18 -3.13376 -0.00003 -0.00000 0.00000 -0.00000 -3.13376 D19 -3.11209 -0.00004 0.00001 0.00000 0.00001 -3.11209 D20 0.03505 -0.00003 0.00001 0.00000 0.00001 0.03506 D21 -1.39270 -0.00012 0.00005 0.00000 0.00005 -1.39265 D22 0.68355 0.00006 0.00004 0.00000 0.00004 0.68359 D23 2.79115 -0.00001 0.00004 0.00000 0.00004 2.79119 D24 1.72204 -0.00013 0.00004 0.00000 0.00004 1.72208 D25 -2.48490 0.00005 0.00004 0.00000 0.00004 -2.48487 D26 -0.37730 -0.00002 0.00004 0.00000 0.00004 -0.37726 D27 0.00127 -0.00001 0.00000 0.00000 0.00000 0.00127 D28 -3.13851 -0.00001 0.00000 0.00000 0.00000 -3.13851 D29 3.13729 -0.00002 -0.00000 0.00000 -0.00000 3.13729 D30 -0.00249 -0.00001 0.00000 0.00000 0.00000 -0.00249 D31 -0.00381 0.00004 0.00000 0.00000 0.00000 -0.00381 D32 3.13842 0.00007 0.00000 0.00000 0.00000 3.13843 D33 3.13596 0.00004 0.00000 0.00000 0.00000 3.13596 D34 -0.00499 0.00007 0.00000 0.00000 0.00000 -0.00499 D35 -3.13365 0.00010 0.00000 0.00000 0.00000 -3.13364 D36 0.00935 0.00009 0.00000 0.00000 0.00000 0.00936 D37 -2.97094 0.00002 -0.00004 0.00000 -0.00004 -2.97097 D38 -0.90120 -0.00007 -0.00004 0.00000 -0.00004 -0.90124 D39 1.24890 -0.00014 -0.00004 0.00000 -0.00004 1.24886 Item Value Threshold Converged? Maximum Force 0.001161 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.000108 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-4.161267D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.238261 -0.448498 0.368102 2 6 0 -0.193815 -0.226295 -0.951701 3 6 0 -1.530051 -0.367030 -1.267063 4 6 0 -2.442628 -0.730058 -0.286328 5 6 0 -2.023410 -0.954458 1.028830 6 6 0 -0.698658 -0.814630 1.359845 7 6 0 1.622073 -0.292575 0.633806 8 16 0 2.345039 -0.508348 2.097415 9 6 0 4.081275 -0.149194 1.766387 10 1 0 0.519042 0.047432 -1.720895 11 6 0 -1.977313 -0.084929 -2.684091 12 1 0 -2.746316 -1.239401 1.780284 13 1 0 -0.375344 -0.985820 2.379586 14 1 0 2.264155 -0.007710 -0.196414 15 1 0 4.621922 -0.449553 2.661178 16 1 0 4.427296 -0.729588 0.915148 17 1 0 4.203337 0.918702 1.603032 18 1 0 -3.487183 -0.844479 -0.547433 19 9 0 -2.099768 1.227957 -2.879450 20 9 0 -1.079712 -0.540922 -3.559006 21 9 0 -3.146505 -0.654004 -2.946234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406393 0.000000 3 C 2.409839 1.380140 0.000000 4 C 2.773935 2.398678 1.387958 0.000000 5 C 2.409919 2.792874 2.420661 1.398478 0.000000 6 C 1.412595 2.438083 2.791452 2.399681 1.372622 7 C 1.417691 2.411571 3.681675 4.190445 3.726081 8 S 2.726283 3.977743 5.133810 5.352863 4.519317 9 C 4.100432 5.066591 6.382496 6.863844 6.201582 10 H 2.165339 1.083859 2.139281 3.381414 3.876704 11 C 3.789041 2.490386 1.512479 2.526257 3.813658 12 H 3.395215 3.873679 3.395093 2.150010 1.080958 13 H 2.170552 3.421594 3.874829 3.383219 2.131113 14 H 2.148773 2.580669 3.958712 4.762739 4.558593 15 H 4.947190 6.024455 7.299634 7.659917 6.861481 16 H 4.233945 5.009301 6.354799 6.974195 6.455625 17 H 4.372199 5.212737 6.539288 7.103305 6.527696 18 H 3.856674 3.375183 2.139203 1.082757 2.153911 19 F 4.338602 3.076316 2.338451 3.267362 4.476988 20 F 4.143401 2.771614 2.342231 3.550174 4.702108 21 F 4.741697 3.588798 2.348381 2.752512 4.141588 6 7 8 9 10 6 C 0.000000 7 C 2.487060 0.000000 8 S 3.146730 1.646630 0.000000 9 C 4.843123 2.711268 1.803632 0.000000 10 H 3.422996 2.622384 4.268799 4.988918 0.000000 11 C 4.303585 4.899708 6.459474 7.517804 2.679003 12 H 2.133097 4.614512 5.153340 6.914098 4.957495 13 H 1.083378 2.741900 2.776344 4.575742 4.322208 14 H 3.442576 1.087512 2.349220 2.678532 2.317866 15 H 5.489564 3.624082 2.346376 1.087734 6.023552 16 H 5.145910 2.852965 2.404682 1.086828 4.777754 17 H 5.205106 3.011564 2.394610 1.087191 5.038019 18 H 3.378532 5.272990 6.412723 7.944731 4.268766 19 F 4.909877 5.339203 6.894943 7.854021 3.097427 20 F 4.941176 4.994095 6.612494 7.426241 2.506158 21 F 4.955812 5.973830 7.457658 8.643173 3.928066 11 12 13 14 15 11 C 0.000000 12 H 4.674913 0.000000 13 H 5.386904 2.458653 0.000000 14 H 4.917779 5.525326 3.815683 0.000000 15 H 8.500279 7.462624 5.033840 3.730968 0.000000 16 H 7.374898 7.243555 5.027483 2.536899 1.779022 17 H 7.588619 7.279183 5.019419 2.802976 1.779608 18 H 2.724322 2.474493 4.274454 5.822482 8.729761 19 F 1.332978 5.312156 5.960864 5.269666 8.870947 20 F 1.333827 5.636795 5.996744 4.772084 8.438463 21 F 1.326490 4.779415 6.012802 6.103642 9.582970 16 17 18 19 20 16 H 0.000000 17 H 1.800055 0.000000 18 H 8.049306 8.177861 0.000000 19 F 7.799585 7.740634 3.414412 0.000000 20 F 7.097942 7.529127 3.867510 2.152033 0.000000 21 F 8.501673 8.785750 2.430347 2.154505 2.158683 21 21 F 0.000000 Stoichiometry C9H8F3S(1+) Framework group C1[X(C9H8F3S)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901865 0.268586 -0.005778 2 6 0 0.305315 -0.452812 -0.021426 3 6 0 1.507520 0.225042 -0.022905 4 6 0 1.524572 1.612859 -0.012847 5 6 0 0.329999 2.339857 0.001615 6 6 0 -0.874060 1.680845 0.007488 7 6 0 -2.106071 -0.479566 -0.008091 8 16 0 -3.625746 0.154380 0.001417 9 6 0 -4.689498 -1.302153 0.007053 10 1 0 0.293698 -1.536459 -0.039459 11 6 0 2.792759 -0.571980 -0.000359 12 1 0 0.360501 3.420374 0.006418 13 1 0 -1.798904 2.244912 0.021665 14 1 0 -2.023908 -1.563923 -0.018238 15 1 0 -5.698261 -0.933130 -0.164366 16 1 0 -4.403272 -1.977113 -0.795256 17 1 0 -4.633922 -1.784930 0.979587 18 1 0 2.473881 2.133533 -0.021510 19 9 0 3.060944 -0.985214 1.238247 20 9 0 2.687291 -1.654316 -0.772706 21 9 0 3.819552 0.150929 -0.427763 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6174960 0.3098549 0.2728440 Standard basis: def2TZVP (5D, 7F) There are 522 symmetry adapted cartesian basis functions of A symmetry. There are 457 symmetry adapted basis functions of A symmetry. 457 basis functions, 745 primitive gaussians, 522 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 872.4573498522 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14133 LenP2D= 33055. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 7.52D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Initial guess from the checkpoint file: "4-thionium_3cf3_3_1_m062x.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000005 0.000001 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -1045.23724600 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14133 LenP2D= 33055. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000503432 -0.000048830 0.000010515 2 6 -0.000122667 -0.000150862 0.000121919 3 6 0.001541739 0.000207665 -0.000376613 4 6 -0.000270977 -0.000103145 0.000517153 5 6 -0.000677222 -0.000041187 -0.000435216 6 6 0.000786904 0.000209684 0.000107330 7 6 0.000268773 0.000068759 0.000291715 8 16 -0.000137694 -0.000412956 0.000064889 9 6 0.000499549 0.000384004 0.000102578 10 1 -0.000112171 0.000054906 0.000074930 11 6 0.000550705 0.000123561 -0.000075347 12 1 -0.000013424 0.000074952 0.000017719 13 1 -0.000070475 -0.000135441 -0.000083593 14 1 -0.000030384 -0.000019681 -0.000174163 15 1 -0.000204833 0.000033020 0.000030035 16 1 -0.000333718 -0.000074321 -0.000043539 17 1 0.000117163 -0.000007369 -0.000108311 18 1 -0.000051878 0.000010276 -0.000001027 19 9 -0.000153062 -0.000206571 -0.000155737 20 9 -0.000578364 0.000258973 0.000272357 21 9 -0.000504531 -0.000225436 -0.000157593 ------------------------------------------------------------------- Cartesian Forces: Max 0.001541739 RMS 0.000328794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001161051 RMS 0.000241756 Search for a local minimum. Step number 20 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 14 16 17 20 DE= 3.77D-09 DEPred=-4.16D-09 R=-9.07D-01 Trust test=-9.07D-01 RLast= 1.20D-04 DXMaxT set to 9.16D-02 ITU= -1 -1 -1 1 1 -1 1 -1 1 1 0 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00007 0.00443 0.01019 0.01443 0.01635 Eigenvalues --- 0.01823 0.01967 0.02031 0.02122 0.02125 Eigenvalues --- 0.02141 0.02162 0.02804 0.04121 0.08317 Eigenvalues --- 0.09986 0.10302 0.11462 0.12762 0.13435 Eigenvalues --- 0.15984 0.16000 0.16009 0.16016 0.16169 Eigenvalues --- 0.16958 0.19333 0.21679 0.22046 0.23531 Eigenvalues --- 0.23694 0.24784 0.25245 0.25436 0.26524 Eigenvalues --- 0.28861 0.31480 0.34289 0.34487 0.34653 Eigenvalues --- 0.34939 0.35358 0.35490 0.35616 0.35690 Eigenvalues --- 0.35790 0.37839 0.41062 0.41891 0.44427 Eigenvalues --- 0.45019 0.45545 0.47456 0.49129 0.58627 Eigenvalues --- 0.59296 0.63791 Eigenvalue 1 is 7.31D-05 Eigenvector: D24 D25 D26 D21 D22 1 -0.39272 -0.38172 -0.38096 -0.36701 -0.35601 D23 D38 D37 D39 D20 1 -0.35526 0.23407 0.23186 0.23162 0.02777 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-9.76610629D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. EnCoef did 100 forward-backward iterations Use linear search instead of GDIIS. RFO step: Lambda=-9.76629819D-05 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.07957377 RMS(Int)= 0.00577442 Iteration 2 RMS(Cart)= 0.00612032 RMS(Int)= 0.00003606 Iteration 3 RMS(Cart)= 0.00003031 RMS(Int)= 0.00003018 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65770 0.00014 0.00000 0.00195 0.00195 2.65965 R2 2.66942 -0.00021 0.00000 -0.00160 -0.00160 2.66781 R3 2.67905 0.00020 0.00000 0.00033 0.00033 2.67937 R4 2.60809 -0.00021 0.00000 -0.00204 -0.00204 2.60605 R5 2.04820 -0.00011 0.00000 -0.00155 -0.00155 2.04665 R6 2.62286 0.00048 0.00000 0.00430 0.00430 2.62716 R7 2.85817 0.00031 0.00000 0.00109 0.00109 2.85926 R8 2.64274 -0.00044 0.00000 -0.00413 -0.00413 2.63861 R9 2.04612 0.00005 0.00000 0.00109 0.00109 2.04720 R10 2.59388 0.00044 0.00000 0.00346 0.00345 2.59733 R11 2.04271 0.00000 0.00000 -0.00002 -0.00002 2.04269 R12 2.04729 -0.00008 0.00000 -0.00071 -0.00071 2.04658 R13 3.11168 0.00003 0.00000 0.00063 0.00063 3.11231 R14 2.05510 0.00011 0.00000 0.00118 0.00118 2.05628 R15 3.40837 0.00014 0.00000 0.00225 0.00225 3.41062 R16 2.05552 -0.00008 0.00000 -0.00091 -0.00091 2.05461 R17 2.05381 -0.00003 0.00000 -0.00068 -0.00068 2.05313 R18 2.05449 0.00002 0.00000 0.00090 0.00090 2.05539 R19 2.51896 -0.00017 0.00000 -0.00076 -0.00076 2.51821 R20 2.52057 -0.00065 0.00000 -0.00272 -0.00272 2.51785 R21 2.50670 0.00057 0.00000 0.00445 0.00445 2.51115 A1 2.08982 0.00015 0.00000 0.00252 0.00252 2.09233 A2 2.04697 0.00003 0.00000 0.00018 0.00018 2.04715 A3 2.14639 -0.00018 0.00000 -0.00269 -0.00269 2.14370 A4 2.08952 -0.00008 0.00000 -0.00215 -0.00215 2.08737 A5 2.09882 0.00007 0.00000 0.00019 0.00019 2.09901 A6 2.09482 0.00001 0.00000 0.00194 0.00194 2.09676 A7 2.09647 -0.00006 0.00000 -0.00042 -0.00043 2.09603 A8 2.07301 0.00116 0.00000 0.02123 0.02120 2.09421 A9 2.11339 -0.00111 0.00000 -0.02109 -0.02111 2.09228 A10 2.10526 0.00013 0.00000 0.00244 0.00244 2.10770 A11 2.08466 -0.00006 0.00000 -0.00078 -0.00079 2.08387 A12 2.09326 -0.00007 0.00000 -0.00166 -0.00166 2.09159 A13 2.09411 -0.00009 0.00000 -0.00188 -0.00188 2.09223 A14 2.08930 0.00004 0.00000 0.00037 0.00037 2.08967 A15 2.09977 0.00005 0.00000 0.00151 0.00151 2.10128 A16 2.09119 -0.00005 0.00000 -0.00048 -0.00049 2.09070 A17 2.09885 0.00010 0.00000 0.00104 0.00104 2.09989 A18 2.09314 -0.00005 0.00000 -0.00056 -0.00056 2.09258 A19 2.19044 0.00004 0.00000 0.00086 0.00086 2.19129 A20 2.05109 -0.00015 0.00000 -0.00080 -0.00080 2.05029 A21 2.04166 0.00011 0.00000 -0.00006 -0.00006 2.04160 A22 1.80639 -0.00024 0.00000 -0.00728 -0.00728 1.79912 A23 1.84679 -0.00021 0.00000 -0.00513 -0.00514 1.84165 A24 1.92185 -0.00055 0.00000 -0.01206 -0.01208 1.90978 A25 1.90842 0.00033 0.00000 0.00392 0.00392 1.91234 A26 1.91622 0.00027 0.00000 0.00705 0.00702 1.92324 A27 1.91668 0.00009 0.00000 0.00385 0.00385 1.92053 A28 1.95101 0.00005 0.00000 0.00199 0.00199 1.95300 A29 1.92642 0.00034 0.00000 -0.00228 -0.00230 1.92412 A30 1.93027 0.00032 0.00000 0.00583 0.00583 1.93610 A31 1.94527 -0.00008 0.00000 -0.00910 -0.00912 1.93615 A32 1.87801 -0.00020 0.00000 0.00587 0.00586 1.88387 A33 1.88873 -0.00022 0.00000 -0.00247 -0.00251 1.88622 A34 1.89321 -0.00018 0.00000 0.00257 0.00258 1.89580 D1 0.00066 -0.00001 0.00000 -0.00365 -0.00368 -0.00302 D2 -3.13328 -0.00003 0.00000 -0.00122 -0.00127 -3.13455 D3 3.13914 -0.00001 0.00000 0.00027 0.00027 3.13940 D4 0.00520 -0.00003 0.00000 0.00270 0.00267 0.00787 D5 0.00286 -0.00003 0.00000 -0.00206 -0.00205 0.00082 D6 -3.13937 -0.00005 0.00000 -0.00708 -0.00707 3.13674 D7 -3.13543 -0.00004 0.00000 -0.00622 -0.00622 3.14153 D8 0.00552 -0.00006 0.00000 -0.01124 -0.01125 -0.00573 D9 -3.13649 -0.00002 0.00000 0.00255 0.00254 -3.13395 D10 0.00369 -0.00001 0.00000 -0.00005 -0.00005 0.00364 D11 0.00188 -0.00001 0.00000 0.00661 0.00662 0.00850 D12 -3.14113 -0.00000 0.00000 0.00402 0.00403 -3.13710 D13 -0.00320 0.00004 0.00000 0.00686 0.00687 0.00367 D14 3.11180 0.00001 0.00000 -0.00541 -0.00555 3.10624 D15 3.13076 0.00006 0.00000 0.00443 0.00446 3.13521 D16 -0.03743 0.00003 0.00000 -0.00785 -0.00796 -0.04540 D17 0.00228 -0.00003 0.00000 -0.00445 -0.00444 -0.00215 D18 -3.13376 -0.00003 0.00000 -0.00298 -0.00294 -3.13670 D19 -3.11209 -0.00004 0.00000 0.00746 0.00731 -3.10477 D20 0.03506 -0.00003 0.00000 0.00893 0.00881 0.04387 D21 -1.39265 -0.00012 0.00000 -0.18387 -0.18386 -1.57651 D22 0.68359 0.00006 0.00000 -0.17435 -0.17434 0.50925 D23 2.79119 -0.00001 0.00000 -0.17323 -0.17325 2.61795 D24 1.72208 -0.00013 0.00000 -0.19594 -0.19593 1.52615 D25 -2.48487 0.00005 0.00000 -0.18641 -0.18641 -2.67127 D26 -0.37726 -0.00002 0.00000 -0.18529 -0.18532 -0.56258 D27 0.00127 -0.00001 0.00000 -0.00132 -0.00135 -0.00008 D28 -3.13851 -0.00001 0.00000 -0.00109 -0.00109 -3.13959 D29 3.13729 -0.00002 0.00000 -0.00280 -0.00285 3.13443 D30 -0.00249 -0.00001 0.00000 -0.00256 -0.00259 -0.00508 D31 -0.00381 0.00004 0.00000 0.00451 0.00453 0.00072 D32 3.13843 0.00007 0.00000 0.00952 0.00953 -3.13523 D33 3.13596 0.00004 0.00000 0.00427 0.00426 3.14022 D34 -0.00499 0.00007 0.00000 0.00928 0.00926 0.00428 D35 -3.13364 0.00010 0.00000 0.00626 0.00626 -3.12738 D36 0.00936 0.00009 0.00000 0.00884 0.00884 0.01820 D37 -2.97097 0.00002 0.00000 0.08676 0.08674 -2.88424 D38 -0.90124 -0.00007 0.00000 0.08590 0.08592 -0.81532 D39 1.24886 -0.00014 0.00000 0.08306 0.08306 1.33192 Item Value Threshold Converged? Maximum Force 0.001161 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.420534 0.001800 NO RMS Displacement 0.080015 0.001200 NO Predicted change in Energy=-6.285836D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.245570 -0.448761 0.367217 2 6 0 -0.177736 -0.238832 -0.958523 3 6 0 -1.513370 -0.369839 -1.275894 4 6 0 -2.434797 -0.703022 -0.289632 5 6 0 -2.025550 -0.911597 1.028947 6 6 0 -0.697708 -0.787529 1.361446 7 6 0 1.629710 -0.303998 0.638397 8 16 0 2.344534 -0.511647 2.107547 9 6 0 4.082230 -0.159979 1.769717 10 1 0 0.541511 0.014903 -1.727471 11 6 0 -1.984955 -0.101445 -2.688305 12 1 0 -2.755936 -1.171826 1.782113 13 1 0 -0.379080 -0.955026 2.382874 14 1 0 2.278820 -0.036436 -0.192936 15 1 0 4.628193 -0.537657 2.630762 16 1 0 4.389235 -0.686728 0.870442 17 1 0 4.225630 0.914408 1.679456 18 1 0 -3.480578 -0.807488 -0.552384 19 9 0 -2.322305 1.180345 -2.826048 20 9 0 -1.023017 -0.369673 -3.570343 21 9 0 -3.048700 -0.841573 -2.982381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407425 0.000000 3 C 2.408301 1.379060 0.000000 4 C 2.771366 2.399419 1.390233 0.000000 5 C 2.410413 2.795901 2.422421 1.396295 0.000000 6 C 1.411747 2.440019 2.792012 2.398057 1.374449 7 C 1.417864 2.412729 3.680733 4.188159 3.725940 8 S 2.727334 3.979580 5.133343 5.350243 4.518957 9 C 4.095163 5.059330 6.374208 6.856198 6.198277 10 H 2.165707 1.083042 2.138804 3.382485 3.878923 11 C 3.798959 2.505406 1.513054 2.513539 3.804728 12 H 3.396144 3.876684 3.396845 2.148263 1.080945 13 H 2.170107 3.423215 3.875002 3.381090 2.132103 14 H 2.148927 2.581038 3.957861 4.761499 4.559222 15 H 4.933449 6.005765 7.280722 7.644728 6.854045 16 H 4.180887 4.939933 6.288714 6.921954 6.420681 17 H 4.406935 5.261039 6.581755 7.131246 6.544822 18 H 3.854677 3.375956 2.141240 1.083333 2.151408 19 F 4.409638 3.178190 2.336755 3.161191 4.396052 20 F 4.137626 2.748313 2.346262 3.587103 4.738378 21 F 4.714481 3.563949 2.343474 2.765316 4.140350 6 7 8 9 10 6 C 0.000000 7 C 2.484649 0.000000 8 S 3.144522 1.646965 0.000000 9 C 4.838214 2.704715 1.804823 0.000000 10 H 3.423590 2.623587 4.270306 4.979719 0.000000 11 C 4.304439 4.916683 6.474020 7.529151 2.705507 12 H 2.135637 4.614662 5.153304 6.912634 4.959704 13 H 1.083002 2.739028 2.773169 4.572893 4.322405 14 H 3.440925 1.088139 2.349971 2.668250 2.318551 15 H 5.480768 3.607633 2.342974 1.087251 6.000041 16 H 5.111578 2.795586 2.396222 1.086468 4.695361 17 H 5.218906 3.050757 2.399045 1.087666 5.097940 18 H 3.377500 5.271290 6.410514 7.937725 4.270170 19 F 4.903769 5.461142 6.998756 7.995973 3.281244 20 F 4.960139 4.975416 6.602953 7.390789 2.447820 21 F 4.939526 5.940248 7.423153 8.596346 3.898456 11 12 13 14 15 11 C 0.000000 12 H 4.660983 0.000000 13 H 5.387419 2.461171 0.000000 14 H 4.940736 5.526183 3.813533 0.000000 15 H 8.498028 7.459741 5.030748 3.707296 0.000000 16 H 7.323765 7.219413 5.009616 2.451021 1.782709 17 H 7.660330 7.287330 5.019256 2.863568 1.782002 18 H 2.701396 2.471381 4.272797 5.821889 8.715354 19 F 1.332577 5.191906 5.955569 5.439134 9.002095 20 F 1.332390 5.682890 6.016484 4.734982 8.391549 21 F 1.328843 4.784891 5.993805 6.067266 9.514958 16 17 18 19 20 16 H 0.000000 17 H 1.801362 0.000000 18 H 7.998310 8.205588 0.000000 19 F 7.886365 7.952719 3.234598 0.000000 20 F 7.008107 7.533761 3.916550 2.155151 0.000000 21 F 8.378012 8.816579 2.468312 2.154122 2.161430 21 21 F 0.000000 Stoichiometry C9H8F3S(1+) Framework group C1[X(C9H8F3S)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.907866 0.260101 -0.010198 2 6 0 0.295792 -0.469130 -0.026751 3 6 0 1.499691 0.203497 -0.029714 4 6 0 1.521674 1.593443 -0.011996 5 6 0 0.333318 2.326324 0.006361 6 6 0 -0.875043 1.671363 0.006922 7 6 0 -2.116855 -0.480630 -0.010616 8 16 0 -3.633413 0.161624 -0.003203 9 6 0 -4.695015 -1.297815 0.017332 10 1 0 0.277811 -1.551841 -0.046520 11 6 0 2.798982 -0.571330 -0.001144 12 1 0 0.369875 3.406587 0.018109 13 1 0 -1.797000 2.239535 0.015183 14 1 0 -2.040547 -1.566048 -0.020175 15 1 0 -5.687605 -0.939214 -0.243981 16 1 0 -4.345589 -2.009220 -0.725782 17 1 0 -4.704952 -1.727046 1.016671 18 1 0 2.473706 2.110350 -0.019155 19 9 0 3.186889 -0.774866 1.257372 20 9 0 2.656686 -1.760908 -0.584172 21 9 0 3.763185 0.095326 -0.627009 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6303656 0.3085445 0.2722041 Standard basis: def2TZVP (5D, 7F) There are 522 symmetry adapted cartesian basis functions of A symmetry. There are 457 symmetry adapted basis functions of A symmetry. 457 basis functions, 745 primitive gaussians, 522 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 872.2394406490 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14125 LenP2D= 33045. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 7.54D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Initial guess from the checkpoint file: "4-thionium_3cf3_3_1_m062x.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999802 0.019797 -0.002081 -0.000469 Ang= 2.28 deg. ExpMin= 9.52D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -1045.23728122 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14125 LenP2D= 33045. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011023 0.000095673 0.000481016 2 6 -0.000950241 -0.000545391 -0.000286813 3 6 0.000648624 0.000432049 0.000275861 4 6 -0.000257067 -0.000053947 0.000014230 5 6 0.000368190 -0.000024793 0.000136612 6 6 -0.000298335 -0.000197729 -0.000582622 7 6 -0.000424572 -0.000193020 -0.000012879 8 16 0.000069503 0.000682290 -0.000788930 9 6 -0.000562161 -0.000412867 0.000569936 10 1 0.000043166 0.000151837 -0.000207808 11 6 0.000408549 -0.000156181 0.001386833 12 1 0.000126201 -0.000075241 0.000089752 13 1 0.000019300 0.000206465 0.000218827 14 1 -0.000300761 -0.000002522 0.000258111 15 1 0.000764248 0.000082254 -0.000219437 16 1 0.000836013 0.000079582 0.000187108 17 1 -0.000255218 -0.000340286 0.000028158 18 1 0.000165813 0.000102728 -0.000062906 19 9 -0.000065167 -0.000399469 -0.000785533 20 9 -0.000888596 0.000255792 0.000093346 21 9 0.000541488 0.000312776 -0.000792865 ------------------------------------------------------------------- Cartesian Forces: Max 0.001386833 RMS 0.000431824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002451914 RMS 0.000450343 Search for a local minimum. Step number 21 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 18 19 20 21 DE= -3.52D-05 DEPred=-6.29D-05 R= 5.60D-01 TightC=F SS= 1.41D+00 RLast= 4.75D-01 DXNew= 1.5398D-01 1.4261D+00 Trust test= 5.60D-01 RLast= 4.75D-01 DXMaxT set to 1.54D-01 ITU= 1 -1 -1 -1 1 1 -1 1 -1 1 1 0 1 1 1 1 -1 1 1 1 ITU= 0 Eigenvalues --- 0.00008 0.00396 0.01019 0.01480 0.01674 Eigenvalues --- 0.01880 0.01999 0.02077 0.02130 0.02134 Eigenvalues --- 0.02155 0.02167 0.02822 0.04142 0.09969 Eigenvalues --- 0.10374 0.11207 0.11963 0.12830 0.15792 Eigenvalues --- 0.15998 0.16009 0.16018 0.16052 0.16829 Eigenvalues --- 0.17738 0.18993 0.21695 0.22047 0.23522 Eigenvalues --- 0.23702 0.24969 0.25268 0.25544 0.26438 Eigenvalues --- 0.28852 0.33384 0.34410 0.34518 0.34670 Eigenvalues --- 0.35089 0.35489 0.35583 0.35673 0.35691 Eigenvalues --- 0.37655 0.38037 0.41342 0.41915 0.44488 Eigenvalues --- 0.45334 0.45438 0.48464 0.48990 0.58270 Eigenvalues --- 0.59321 0.63463 Eigenvalue 1 is 8.45D-05 Eigenvector: D24 D25 D26 D21 D22 1 0.39060 0.37828 0.37808 0.37098 0.35866 D23 D38 D37 D39 A9 1 0.35846 -0.23482 -0.23197 -0.23136 0.02605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-7.34815715D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.47177 -1.47177 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.09663589 RMS(Int)= 0.01970570 Iteration 2 RMS(Cart)= 0.03064783 RMS(Int)= 0.00096956 Iteration 3 RMS(Cart)= 0.00104597 RMS(Int)= 0.00006103 Iteration 4 RMS(Cart)= 0.00000108 RMS(Int)= 0.00006103 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65965 0.00024 0.00287 -0.00081 0.00206 2.66171 R2 2.66781 -0.00026 -0.00236 0.00044 -0.00192 2.66589 R3 2.67937 0.00011 0.00048 0.00031 0.00079 2.68016 R4 2.60605 -0.00081 -0.00300 -0.00014 -0.00314 2.60290 R5 2.04665 0.00021 -0.00227 0.00127 -0.00100 2.04565 R6 2.62716 0.00006 0.00633 -0.00283 0.00350 2.63066 R7 2.85926 0.00010 0.00160 -0.00131 0.00029 2.85955 R8 2.63861 0.00023 -0.00607 0.00325 -0.00282 2.63579 R9 2.04720 -0.00015 0.00160 -0.00091 0.00069 2.04789 R10 2.59733 -0.00033 0.00508 -0.00304 0.00203 2.59937 R11 2.04269 -0.00001 -0.00004 0.00002 -0.00002 2.04267 R12 2.04658 0.00018 -0.00105 0.00100 -0.00005 2.04653 R13 3.11231 0.00017 0.00093 -0.00129 -0.00036 3.11196 R14 2.05628 -0.00038 0.00174 -0.00195 -0.00021 2.05608 R15 3.41062 0.00052 0.00331 -0.00342 -0.00010 3.41052 R16 2.05461 0.00018 -0.00134 0.00135 0.00001 2.05461 R17 2.05313 0.00004 -0.00100 0.00072 -0.00029 2.05284 R18 2.05539 -0.00037 0.00132 -0.00115 0.00017 2.05556 R19 2.51821 -0.00028 -0.00111 0.00008 -0.00104 2.51717 R20 2.51785 -0.00075 -0.00400 0.00156 -0.00244 2.51541 R21 2.51115 -0.00043 0.00655 -0.00371 0.00284 2.51399 A1 2.09233 -0.00017 0.00370 -0.00257 0.00113 2.09346 A2 2.04715 -0.00005 0.00026 -0.00101 -0.00075 2.04640 A3 2.14370 0.00021 -0.00396 0.00359 -0.00037 2.14333 A4 2.08737 0.00020 -0.00316 0.00211 -0.00104 2.08633 A5 2.09901 0.00001 0.00028 0.00061 0.00088 2.09989 A6 2.09676 -0.00022 0.00285 -0.00269 0.00015 2.09692 A7 2.09603 0.00002 -0.00064 0.00056 -0.00010 2.09593 A8 2.09421 -0.00049 0.03120 -0.01336 0.01777 2.11198 A9 2.09228 0.00048 -0.03107 0.01311 -0.01799 2.07429 A10 2.10770 -0.00015 0.00359 -0.00242 0.00118 2.10888 A11 2.08387 -0.00005 -0.00116 0.00045 -0.00071 2.08316 A12 2.09159 0.00020 -0.00245 0.00197 -0.00048 2.09111 A13 2.09223 0.00002 -0.00277 0.00151 -0.00127 2.09096 A14 2.08967 0.00015 0.00055 0.00062 0.00117 2.09084 A15 2.10128 -0.00017 0.00222 -0.00212 0.00010 2.10138 A16 2.09070 0.00007 -0.00072 0.00084 0.00010 2.09080 A17 2.09989 -0.00003 0.00153 -0.00076 0.00076 2.10065 A18 2.09258 -0.00004 -0.00082 -0.00003 -0.00086 2.09173 A19 2.19129 0.00019 0.00126 -0.00120 0.00006 2.19136 A20 2.05029 -0.00018 -0.00117 -0.00046 -0.00164 2.04865 A21 2.04160 -0.00001 -0.00009 0.00167 0.00157 2.04317 A22 1.79912 0.00245 -0.01071 0.01462 0.00392 1.80303 A23 1.84165 0.00105 -0.00757 0.00932 0.00173 1.84337 A24 1.90978 0.00117 -0.01778 0.02125 0.00345 1.91323 A25 1.91234 -0.00071 0.00577 -0.00949 -0.00373 1.90861 A26 1.92324 -0.00083 0.01033 -0.00999 0.00029 1.92353 A27 1.92053 -0.00031 0.00566 -0.00514 0.00052 1.92105 A28 1.95300 -0.00029 0.00293 -0.00497 -0.00205 1.95095 A29 1.92412 0.00120 -0.00339 0.00534 0.00190 1.92602 A30 1.93610 0.00035 0.00858 -0.00369 0.00489 1.94099 A31 1.93615 0.00111 -0.01342 0.00834 -0.00510 1.93106 A32 1.88387 -0.00087 0.00862 -0.00583 0.00276 1.88663 A33 1.88622 -0.00085 -0.00370 0.00045 -0.00332 1.88290 A34 1.89580 -0.00105 0.00380 -0.00503 -0.00121 1.89458 D1 -0.00302 0.00004 -0.00541 0.00523 -0.00022 -0.00324 D2 -3.13455 -0.00001 -0.00187 0.00232 0.00035 -3.13420 D3 3.13940 -0.00001 0.00039 -0.00225 -0.00186 3.13754 D4 0.00787 -0.00005 0.00393 -0.00516 -0.00129 0.00658 D5 0.00082 0.00001 -0.00302 0.00243 -0.00057 0.00024 D6 3.13674 0.00009 -0.01041 0.01017 -0.00023 3.13651 D7 3.14153 0.00006 -0.00916 0.01033 0.00116 -3.14050 D8 -0.00573 0.00013 -0.01656 0.01808 0.00150 -0.00423 D9 -3.13395 0.00000 0.00374 0.00463 0.00835 -3.12559 D10 0.00364 0.00005 -0.00008 0.00654 0.00645 0.01009 D11 0.00850 -0.00004 0.00974 -0.00308 0.00667 0.01517 D12 -3.13710 0.00000 0.00593 -0.00117 0.00477 -3.13233 D13 0.00367 -0.00006 0.01011 -0.00949 0.00063 0.00430 D14 3.10624 0.00008 -0.00817 0.00009 -0.00836 3.09789 D15 3.13521 -0.00001 0.00656 -0.00656 0.00006 3.13528 D16 -0.04540 0.00013 -0.01172 0.00302 -0.00892 -0.05432 D17 -0.00215 0.00004 -0.00653 0.00625 -0.00026 -0.00241 D18 -3.13670 0.00002 -0.00433 0.00587 0.00162 -3.13507 D19 -3.10477 -0.00009 0.01076 -0.00273 0.00774 -3.09703 D20 0.04387 -0.00010 0.01297 -0.00311 0.00962 0.05349 D21 -1.57651 0.00001 -0.27060 0.00159 -0.26899 -1.84550 D22 0.50925 -0.00008 -0.25658 -0.00458 -0.26113 0.24812 D23 2.61795 -0.00042 -0.25498 -0.00781 -0.26282 2.35513 D24 1.52615 0.00014 -0.28836 0.01087 -0.27748 1.24867 D25 -2.67127 0.00005 -0.27435 0.00471 -0.26962 -2.94089 D26 -0.56258 -0.00029 -0.27274 0.00148 -0.27131 -0.83389 D27 -0.00008 0.00002 -0.00199 0.00150 -0.00055 -0.00062 D28 -3.13959 0.00000 -0.00160 0.00136 -0.00024 -3.13984 D29 3.13443 0.00003 -0.00420 0.00187 -0.00244 3.13200 D30 -0.00508 0.00001 -0.00381 0.00174 -0.00213 -0.00721 D31 0.00072 -0.00004 0.00666 -0.00574 0.00095 0.00167 D32 -3.13523 -0.00011 0.01403 -0.01345 0.00060 -3.13463 D33 3.14022 -0.00002 0.00627 -0.00560 0.00064 3.14087 D34 0.00428 -0.00010 0.01364 -0.01331 0.00029 0.00457 D35 -3.12738 -0.00007 0.00922 0.00365 0.01287 -3.11451 D36 0.01820 -0.00012 0.01302 0.00176 0.01477 0.03298 D37 -2.88424 -0.00025 0.12766 0.02720 0.15482 -2.72942 D38 -0.81532 -0.00004 0.12645 0.03140 0.15789 -0.65744 D39 1.33192 -0.00010 0.12225 0.03290 0.15515 1.48707 Item Value Threshold Converged? Maximum Force 0.002452 0.000450 NO RMS Force 0.000450 0.000300 NO Maximum Displacement 0.567796 0.001800 NO RMS Displacement 0.120738 0.001200 NO Predicted change in Energy=-4.829759D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.249938 -0.443971 0.365313 2 6 0 -0.166602 -0.259017 -0.967427 3 6 0 -1.502319 -0.373716 -1.283542 4 6 0 -2.432202 -0.665403 -0.289487 5 6 0 -2.030540 -0.848144 1.033669 6 6 0 -0.699934 -0.740521 1.365294 7 6 0 1.636703 -0.319731 0.635444 8 16 0 2.346623 -0.515090 2.108440 9 6 0 4.088893 -0.180128 1.777550 10 1 0 0.558003 -0.038008 -1.740689 11 6 0 -1.993783 -0.126583 -2.693220 12 1 0 -2.766572 -1.075673 1.791898 13 1 0 -0.386478 -0.888661 2.391274 14 1 0 2.289899 -0.080089 -0.201043 15 1 0 4.639609 -0.691152 2.563480 16 1 0 4.359838 -0.583759 0.806080 17 1 0 4.266888 0.891520 1.833283 18 1 0 -3.479331 -0.758972 -0.552474 19 9 0 -2.622769 1.045342 -2.765783 20 9 0 -0.983090 -0.107690 -3.559225 21 9 0 -2.851074 -1.073954 -3.063834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408514 0.000000 3 C 2.407086 1.377397 0.000000 4 C 2.769778 2.399520 1.392088 0.000000 5 C 2.410526 2.797449 2.423544 1.394801 0.000000 6 C 1.410730 2.440876 2.791899 2.396810 1.375526 7 C 1.418281 2.413460 3.679521 4.187000 3.726456 8 S 2.727570 3.980306 5.132240 5.348815 4.519471 9 C 4.098976 5.064619 6.377258 6.858048 6.200570 10 H 2.166784 1.082511 2.136963 3.382445 3.879940 11 C 3.806526 2.516841 1.513209 2.502093 3.796275 12 H 3.396105 3.878227 3.398442 2.147624 1.080937 13 H 2.169630 3.424277 3.874860 3.379543 2.132528 14 H 2.148165 2.579488 3.954610 4.759061 4.558577 15 H 4.915512 5.979442 7.254215 7.625655 6.845135 16 H 4.135831 4.872314 6.227000 6.880316 6.399893 17 H 4.480442 5.368757 6.678261 7.197776 6.582053 18 H 3.853441 3.375843 2.142769 1.083696 2.150069 19 F 4.502695 3.311826 2.337985 3.015793 4.286241 20 F 4.127401 2.721574 2.349277 3.619690 4.768658 21 F 4.666069 3.502204 2.340708 2.835378 4.184949 6 7 8 9 10 6 C 0.000000 7 C 2.483871 0.000000 8 S 3.143978 1.646776 0.000000 9 C 4.839097 2.708715 1.804769 0.000000 10 H 3.423895 2.624684 4.271131 4.986520 0.000000 11 C 4.303777 4.929273 6.484289 7.549146 2.725211 12 H 2.136659 4.614939 5.153564 6.913727 4.960717 13 H 1.082975 2.738591 2.772976 4.572486 4.323051 14 H 3.439286 1.088028 2.350778 2.676045 2.317702 15 H 5.472551 3.587858 2.344322 1.087254 5.967577 16 H 5.092994 2.741221 2.398727 1.086317 4.608451 17 H 5.248990 3.133660 2.396180 1.087758 5.233844 18 H 3.376866 5.270473 6.409500 7.939905 4.269861 19 F 4.894119 5.619152 7.133573 8.196955 3.513087 20 F 4.973081 4.950103 6.585999 7.362841 2.384721 21 F 4.935155 5.864610 7.353965 8.508882 3.800750 11 12 13 14 15 11 C 0.000000 12 H 4.649113 0.000000 13 H 5.386675 2.461519 0.000000 14 H 4.956111 5.525478 3.812728 0.000000 15 H 8.482543 7.456187 5.032914 3.679284 0.000000 16 H 7.267916 7.211071 5.013315 2.356401 1.782768 17 H 7.792417 7.303501 5.013404 2.998498 1.782403 18 H 2.681335 2.470709 4.271793 5.819657 8.696607 19 F 1.332028 5.029100 5.944461 5.654980 9.173800 20 F 1.331099 5.722964 6.031111 4.689414 8.333228 21 F 1.330344 4.856467 5.988887 5.967658 9.376756 16 17 18 19 20 16 H 0.000000 17 H 1.800064 0.000000 18 H 7.957948 8.271631 0.000000 19 F 8.010555 8.285074 2.981273 0.000000 20 F 6.915881 7.592090 3.961810 2.155825 0.000000 21 F 8.198401 8.860600 2.607844 2.152295 2.160658 21 21 F 0.000000 Stoichiometry C9H8F3S(1+) Framework group C1[X(C9H8F3S)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.912268 0.253248 -0.010217 2 6 0 0.289084 -0.481750 -0.031224 3 6 0 1.493760 0.186059 -0.034199 4 6 0 1.520319 1.577706 -0.011356 5 6 0 0.336520 2.314965 0.011860 6 6 0 -0.874852 1.663314 0.011545 7 6 0 -2.124308 -0.483279 -0.013163 8 16 0 -3.638388 0.164356 -0.012675 9 6 0 -4.710796 -1.286609 0.030158 10 1 0 0.267289 -1.563783 -0.054886 11 6 0 2.804186 -0.569855 0.000154 12 1 0 0.376617 3.395041 0.027758 13 1 0 -1.794483 2.235137 0.023023 14 1 0 -2.050170 -1.568745 -0.021694 15 1 0 -5.660463 -0.961114 -0.387342 16 1 0 -4.282275 -2.075103 -0.581994 17 1 0 -4.845931 -1.604699 1.061552 18 1 0 2.474661 2.091077 -0.020132 19 9 0 3.360817 -0.477468 1.206771 20 9 0 2.623392 -1.859786 -0.274101 21 9 0 3.660135 -0.065003 -0.884318 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6433231 0.3070983 0.2714284 Standard basis: def2TZVP (5D, 7F) There are 522 symmetry adapted cartesian basis functions of A symmetry. There are 457 symmetry adapted basis functions of A symmetry. 457 basis functions, 745 primitive gaussians, 522 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 871.9965248639 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14119 LenP2D= 33034. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 7.52D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Initial guess from the checkpoint file: "4-thionium_3cf3_3_1_m062x.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999561 0.029460 -0.003031 -0.000163 Ang= 3.39 deg. ExpMin= 9.52D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -1045.23732241 A.U. after 19 cycles NFock= 19 Conv=0.83D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14119 LenP2D= 33034. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000443968 -0.000466048 0.000572908 2 6 -0.001037721 -0.000757373 -0.000559887 3 6 -0.000188796 0.002058841 0.000702323 4 6 0.000016205 -0.000566628 -0.000189078 5 6 0.000391799 -0.000310986 0.000089647 6 6 -0.000479975 -0.000130158 -0.000667102 7 6 -0.000745205 -0.000069428 -0.000178091 8 16 0.000185681 0.000883379 -0.000909377 9 6 -0.000538000 -0.000743901 0.000714260 10 1 0.000114438 0.000473767 -0.000200786 11 6 0.000656629 -0.000902665 0.000942321 12 1 0.000122670 -0.000058921 0.000086456 13 1 0.000067389 0.000339117 0.000245890 14 1 -0.000246416 0.000100716 0.000391248 15 1 0.000877068 0.000157767 -0.000178290 16 1 0.000776210 0.000044226 0.000138025 17 1 -0.000350973 -0.000298478 -0.000036909 18 1 -0.000009927 0.000446698 -0.000086476 19 9 0.000038242 -0.000478267 -0.000216111 20 9 -0.000479870 -0.000187904 -0.000162750 21 9 0.000386584 0.000466247 -0.000498221 ------------------------------------------------------------------- Cartesian Forces: Max 0.002058841 RMS 0.000538436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002743618 RMS 0.000453723 Search for a local minimum. Step number 22 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 21 22 DE= -4.12D-05 DEPred=-4.83D-05 R= 8.53D-01 TightC=F SS= 1.41D+00 RLast= 7.12D-01 DXNew= 2.5896D-01 2.1374D+00 Trust test= 8.53D-01 RLast= 7.12D-01 DXMaxT set to 2.59D-01 ITU= 1 1 -1 -1 -1 1 1 -1 1 -1 1 1 0 1 1 1 1 -1 1 1 ITU= 1 0 Eigenvalues --- 0.00021 0.00341 0.01018 0.01484 0.01688 Eigenvalues --- 0.01876 0.02005 0.02065 0.02136 0.02138 Eigenvalues --- 0.02160 0.02173 0.02981 0.04159 0.09922 Eigenvalues --- 0.10377 0.11196 0.11983 0.12585 0.15736 Eigenvalues --- 0.15972 0.16003 0.16015 0.16052 0.16192 Eigenvalues --- 0.16970 0.20125 0.21609 0.22094 0.23617 Eigenvalues --- 0.23688 0.24792 0.25254 0.25605 0.26850 Eigenvalues --- 0.28900 0.32824 0.34448 0.34460 0.34663 Eigenvalues --- 0.35095 0.35328 0.35537 0.35676 0.35698 Eigenvalues --- 0.36248 0.38074 0.41096 0.41912 0.43380 Eigenvalues --- 0.44645 0.45497 0.46008 0.49164 0.58200 Eigenvalues --- 0.59313 0.61091 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.44503748D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.04022 0.32545 -0.36567 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03982032 RMS(Int)= 0.00147303 Iteration 2 RMS(Cart)= 0.00159097 RMS(Int)= 0.00002192 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00002188 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66171 0.00029 0.00080 0.00086 0.00165 2.66336 R2 2.66589 -0.00019 -0.00066 -0.00148 -0.00215 2.66374 R3 2.68016 -0.00005 0.00015 0.00141 0.00157 2.68173 R4 2.60290 -0.00080 -0.00087 -0.00328 -0.00414 2.59876 R5 2.04565 0.00032 -0.00061 0.00063 0.00002 2.04567 R6 2.63066 -0.00019 0.00171 0.00129 0.00301 2.63368 R7 2.85955 -0.00043 0.00041 -0.00061 -0.00020 2.85935 R8 2.63579 0.00019 -0.00162 -0.00045 -0.00208 2.63372 R9 2.04789 -0.00001 0.00043 -0.00020 0.00023 2.04812 R10 2.59937 -0.00030 0.00134 0.00030 0.00163 2.60100 R11 2.04267 -0.00001 -0.00001 -0.00001 -0.00002 2.04265 R12 2.04653 0.00021 -0.00026 0.00045 0.00019 2.04672 R13 3.11196 0.00017 0.00022 -0.00119 -0.00097 3.11099 R14 2.05608 -0.00043 0.00042 -0.00125 -0.00083 2.05525 R15 3.41052 0.00046 0.00082 -0.00043 0.00039 3.41091 R16 2.05461 0.00024 -0.00033 0.00064 0.00030 2.05491 R17 2.05284 0.00005 -0.00026 0.00048 0.00022 2.05306 R18 2.05556 -0.00035 0.00033 -0.00109 -0.00075 2.05481 R19 2.51717 -0.00043 -0.00032 -0.00080 -0.00112 2.51605 R20 2.51541 -0.00026 -0.00109 -0.00223 -0.00332 2.51209 R21 2.51399 -0.00044 0.00174 0.00068 0.00243 2.51641 A1 2.09346 -0.00029 0.00097 -0.00057 0.00040 2.09386 A2 2.04640 0.00002 0.00003 -0.00101 -0.00098 2.04542 A3 2.14333 0.00027 -0.00100 0.00158 0.00058 2.14391 A4 2.08633 0.00013 -0.00083 0.00032 -0.00048 2.08586 A5 2.09989 0.00000 0.00010 0.00110 0.00118 2.10107 A6 2.09692 -0.00013 0.00072 -0.00135 -0.00066 2.09626 A7 2.09593 0.00023 -0.00016 0.00070 0.00048 2.09642 A8 2.11198 -0.00076 0.00847 0.00404 0.01239 2.12437 A9 2.07429 0.00055 -0.00844 -0.00357 -0.01214 2.06216 A10 2.10888 -0.00022 0.00094 -0.00078 0.00019 2.10907 A11 2.08316 -0.00006 -0.00032 -0.00068 -0.00101 2.08215 A12 2.09111 0.00028 -0.00063 0.00149 0.00085 2.09196 A13 2.09096 -0.00001 -0.00074 -0.00029 -0.00103 2.08993 A14 2.09084 0.00015 0.00018 0.00166 0.00185 2.09268 A15 2.10138 -0.00015 0.00056 -0.00137 -0.00081 2.10057 A16 2.09080 0.00017 -0.00018 0.00063 0.00044 2.09124 A17 2.10065 -0.00014 0.00041 0.00039 0.00081 2.10145 A18 2.09173 -0.00003 -0.00024 -0.00100 -0.00123 2.09049 A19 2.19136 0.00011 0.00032 -0.00037 -0.00005 2.19130 A20 2.04865 -0.00001 -0.00036 -0.00236 -0.00272 2.04593 A21 2.04317 -0.00010 0.00004 0.00273 0.00277 2.04594 A22 1.80303 0.00274 -0.00250 0.01266 0.01016 1.81319 A23 1.84337 0.00127 -0.00181 0.00765 0.00583 1.84921 A24 1.91323 0.00108 -0.00428 0.00951 0.00522 1.91845 A25 1.90861 -0.00088 0.00128 -0.00497 -0.00369 1.90492 A26 1.92353 -0.00077 0.00258 -0.00470 -0.00215 1.92138 A27 1.92105 -0.00033 0.00143 -0.00207 -0.00064 1.92040 A28 1.95095 -0.00028 0.00065 -0.00467 -0.00403 1.94692 A29 1.92602 0.00029 -0.00077 0.00517 0.00438 1.93040 A30 1.94099 0.00042 0.00233 0.00065 0.00297 1.94396 A31 1.93106 0.00083 -0.00354 0.00300 -0.00055 1.93050 A32 1.88663 -0.00027 0.00225 -0.00219 0.00003 1.88666 A33 1.88290 -0.00051 -0.00105 -0.00129 -0.00237 1.88053 A34 1.89458 -0.00083 0.00090 -0.00567 -0.00477 1.88982 D1 -0.00324 -0.00002 -0.00135 0.00219 0.00084 -0.00240 D2 -3.13420 -0.00010 -0.00045 -0.00567 -0.00612 -3.14032 D3 3.13754 0.00002 0.00002 -0.00050 -0.00047 3.13707 D4 0.00658 -0.00007 0.00093 -0.00836 -0.00743 -0.00085 D5 0.00024 0.00007 -0.00077 0.00013 -0.00065 -0.00040 D6 3.13651 0.00019 -0.00260 0.00616 0.00356 3.14008 D7 -3.14050 0.00004 -0.00223 0.00298 0.00075 -3.13975 D8 -0.00423 0.00015 -0.00405 0.00901 0.00495 0.00073 D9 -3.12559 -0.00001 0.00126 0.00311 0.00438 -3.12121 D10 0.01009 -0.00001 0.00024 0.00437 0.00461 0.01470 D11 0.01517 0.00002 0.00269 0.00034 0.00302 0.01819 D12 -3.13233 0.00003 0.00166 0.00159 0.00325 -3.12908 D13 0.00430 -0.00003 0.00254 -0.00390 -0.00137 0.00293 D14 3.09789 0.00044 -0.00237 0.02482 0.02248 3.12037 D15 3.13528 0.00005 0.00163 0.00396 0.00558 3.14086 D16 -0.05432 0.00052 -0.00327 0.03269 0.02943 -0.02489 D17 -0.00241 0.00002 -0.00163 0.00335 0.00171 -0.00070 D18 -3.13507 -0.00008 -0.00101 -0.00142 -0.00243 -3.13750 D19 -3.09703 -0.00040 0.00299 -0.02496 -0.02196 -3.11899 D20 0.05349 -0.00050 0.00361 -0.02973 -0.02610 0.02739 D21 -1.84550 -0.00028 -0.07805 -0.02250 -0.10055 -1.94605 D22 0.24812 -0.00015 -0.07425 -0.02140 -0.09563 0.15249 D23 2.35513 -0.00036 -0.07392 -0.02611 -0.10005 2.25508 D24 1.24867 0.00017 -0.08281 0.00599 -0.07682 1.17185 D25 -2.94089 0.00030 -0.07901 0.00708 -0.07191 -3.01280 D26 -0.83389 0.00009 -0.07868 0.00237 -0.07632 -0.91021 D27 -0.00062 0.00004 -0.00052 -0.00100 -0.00151 -0.00213 D28 -3.13984 -0.00005 -0.00041 -0.00311 -0.00352 3.13983 D29 3.13200 0.00013 -0.00114 0.00378 0.00265 3.13465 D30 -0.00721 0.00005 -0.00103 0.00166 0.00064 -0.00658 D31 0.00167 -0.00008 0.00169 -0.00072 0.00097 0.00264 D32 -3.13463 -0.00020 0.00351 -0.00673 -0.00322 -3.13785 D33 3.14087 0.00000 0.00158 0.00141 0.00300 -3.13932 D34 0.00457 -0.00011 0.00340 -0.00459 -0.00119 0.00338 D35 -3.11451 -0.00035 0.00281 -0.00011 0.00270 -3.11181 D36 0.03298 -0.00035 0.00383 -0.00134 0.00248 0.03546 D37 -2.72942 -0.00034 0.03795 -0.02584 0.01209 -2.71732 D38 -0.65744 0.00001 0.03777 -0.02221 0.01557 -0.64187 D39 1.48707 -0.00021 0.03661 -0.02509 0.01152 1.49860 Item Value Threshold Converged? Maximum Force 0.002744 0.000450 NO RMS Force 0.000454 0.000300 NO Maximum Displacement 0.205929 0.001800 NO RMS Displacement 0.039896 0.001200 NO Predicted change in Energy=-6.471660D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251371 -0.437144 0.362837 2 6 0 -0.164792 -0.249248 -0.970535 3 6 0 -1.499180 -0.356790 -1.285237 4 6 0 -2.431196 -0.646062 -0.290240 5 6 0 -2.030778 -0.831065 1.031820 6 6 0 -0.698482 -0.730025 1.362309 7 6 0 1.639949 -0.320512 0.631392 8 16 0 2.351057 -0.525788 2.101891 9 6 0 4.097722 -0.195995 1.788300 10 1 0 0.559095 -0.025227 -1.743620 11 6 0 -2.004201 -0.138213 -2.694728 12 1 0 -2.766735 -1.053231 1.791695 13 1 0 -0.386315 -0.877140 2.388935 14 1 0 2.290258 -0.079943 -0.206508 15 1 0 4.645665 -0.723335 2.565565 16 1 0 4.376775 -0.578098 0.810313 17 1 0 4.278163 0.873495 1.865628 18 1 0 -3.479018 -0.731579 -0.553710 19 9 0 -2.731742 0.974687 -2.764442 20 9 0 -0.999316 -0.029406 -3.558163 21 9 0 -2.776598 -1.152782 -3.078504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409389 0.000000 3 C 2.405625 1.375206 0.000000 4 C 2.768813 2.399344 1.393683 0.000000 5 C 2.410584 2.798185 2.424106 1.393702 0.000000 6 C 1.409590 2.440929 2.791043 2.395886 1.376388 7 C 1.419110 2.414195 3.678167 4.186838 3.727632 8 S 2.727792 3.980675 5.130840 5.348523 4.520920 9 C 4.109077 5.077700 6.387315 6.866561 6.207583 10 H 2.168301 1.082524 2.134606 3.382247 3.880707 11 C 3.811255 2.523607 1.513105 2.494353 3.790503 12 H 3.395609 3.878971 3.399888 2.147750 1.080926 13 H 2.169173 3.424816 3.874116 3.378301 2.132638 14 H 2.146813 2.576757 3.949701 4.756010 4.557301 15 H 4.923793 5.989095 7.261002 7.631747 6.851195 16 H 4.151995 4.889315 6.242368 6.896689 6.416370 17 H 4.493463 5.389269 6.694717 7.209183 6.588133 18 H 3.852603 3.374978 2.143678 1.083817 2.149698 19 F 4.546658 3.362343 2.340959 2.973017 4.261889 20 F 4.135784 2.727742 2.350157 3.620754 4.772265 21 F 4.639349 3.475836 2.341198 2.854904 4.189810 6 7 8 9 10 6 C 0.000000 7 C 2.483988 0.000000 8 S 3.144579 1.646263 0.000000 9 C 4.844608 2.719300 1.804977 0.000000 10 H 3.424184 2.626046 4.271960 5.002550 0.000000 11 C 4.302870 4.937219 6.490457 7.571944 2.736395 12 H 2.136938 4.615414 5.154242 6.917776 4.961491 13 H 1.083075 2.739441 2.774715 4.575074 4.324068 14 H 3.437493 1.087590 2.351846 2.694374 2.315736 15 H 5.477935 3.596891 2.349307 1.087414 5.979673 16 H 5.107447 2.754738 2.403008 1.086431 4.626329 17 H 5.252771 3.147883 2.393230 1.087358 5.259832 18 H 3.376760 5.270413 6.409706 7.948512 4.268627 19 F 4.906146 5.685148 7.194961 8.290931 3.587690 20 F 4.979198 4.960124 6.596030 7.388655 2.391909 21 F 4.921189 5.827682 7.315904 8.476880 3.765653 11 12 13 14 15 11 C 0.000000 12 H 4.641843 0.000000 13 H 5.385833 2.460509 0.000000 14 H 4.963569 5.523883 3.812596 0.000000 15 H 8.499045 7.459985 5.037427 3.694087 0.000000 16 H 7.293536 7.226244 5.026778 2.373949 1.781659 17 H 7.828697 7.303994 5.009583 3.025649 1.781807 18 H 2.666669 2.472192 4.271435 5.816332 8.702897 19 F 1.331436 4.987190 5.957146 5.733739 9.258423 20 F 1.329343 5.726515 6.038410 4.696536 8.357475 21 F 1.331627 4.871226 5.973468 5.922193 9.334341 16 17 18 19 20 16 H 0.000000 17 H 1.797369 0.000000 18 H 7.974810 8.282711 0.000000 19 F 8.106851 8.401580 2.890865 0.000000 20 F 6.948885 7.621320 3.958371 2.153949 0.000000 21 F 8.162346 8.849852 2.654316 2.150994 2.156566 21 21 F 0.000000 Stoichiometry C9H8F3S(1+) Framework group C1[X(C9H8F3S)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.914475 0.249216 -0.002004 2 6 0 0.285960 -0.489158 -0.013780 3 6 0 1.489977 0.175322 -0.015545 4 6 0 1.519758 1.568622 -0.002210 5 6 0 0.338694 2.308410 0.012208 6 6 0 -0.874418 1.658179 0.010787 7 6 0 -2.128222 -0.486088 -0.006401 8 16 0 -3.640846 0.163459 -0.021947 9 6 0 -4.730427 -1.274568 0.031286 10 1 0 0.262994 -1.571382 -0.024828 11 6 0 2.808328 -0.567116 -0.000672 12 1 0 0.379502 3.388500 0.024091 13 1 0 -1.792586 2.232601 0.018466 14 1 0 -2.052651 -1.571047 -0.004350 15 1 0 -5.672293 -0.952230 -0.406270 16 1 0 -4.304194 -2.083812 -0.555044 17 1 0 -4.882266 -1.568760 1.067019 18 1 0 2.475997 2.078755 -0.007647 19 9 0 3.435096 -0.385791 1.159934 20 9 0 2.631069 -1.873051 -0.174643 21 9 0 3.608055 -0.121701 -0.967768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6532265 0.3058093 0.2706765 Standard basis: def2TZVP (5D, 7F) There are 522 symmetry adapted cartesian basis functions of A symmetry. There are 457 symmetry adapted basis functions of A symmetry. 457 basis functions, 745 primitive gaussians, 522 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 871.7185744307 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14109 LenP2D= 33015. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 7.47D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Initial guess from the checkpoint file: "4-thionium_3cf3_3_1_m062x.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999958 0.009049 -0.001392 -0.000061 Ang= 1.05 deg. ExpMin= 9.52D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -1045.23737211 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14109 LenP2D= 33015. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001177871 -0.000365296 0.000270163 2 6 -0.000106220 0.000026443 -0.000766689 3 6 -0.003250372 0.000436836 0.000988140 4 6 0.000461535 -0.000150142 -0.000316538 5 6 0.000748636 -0.000117136 0.000401679 6 6 -0.001030068 -0.000087659 -0.000258983 7 6 -0.000638111 0.000182894 -0.000520351 8 16 0.000162176 0.000296015 0.000140663 9 6 -0.000496905 -0.000385397 -0.000363272 10 1 0.000272353 0.000124918 -0.000199466 11 6 0.000464821 -0.000836495 -0.000371178 12 1 0.000062904 -0.000117927 0.000012551 13 1 0.000166165 0.000215556 0.000130323 14 1 0.000196569 0.000127327 0.000294284 15 1 0.000180002 0.000040638 0.000029576 16 1 0.000321605 -0.000124914 0.000028340 17 1 -0.000209022 0.000035839 0.000085835 18 1 0.000028806 0.000261438 -0.000050947 19 9 -0.000087587 -0.000134993 0.000556743 20 9 0.001282660 0.000108248 -0.000530992 21 9 0.000292182 0.000463807 0.000440119 ------------------------------------------------------------------- Cartesian Forces: Max 0.003250372 RMS 0.000590760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002594937 RMS 0.000461137 Search for a local minimum. Step number 23 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 DE= -4.97D-05 DEPred=-6.47D-05 R= 7.68D-01 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 4.3552D-01 6.7189D-01 Trust test= 7.68D-01 RLast= 2.24D-01 DXMaxT set to 4.36D-01 ITU= 1 1 1 -1 -1 -1 1 1 -1 1 -1 1 1 0 1 1 1 1 -1 1 ITU= 1 1 0 Eigenvalues --- 0.00023 0.00321 0.01024 0.01487 0.01684 Eigenvalues --- 0.01953 0.02037 0.02044 0.02125 0.02136 Eigenvalues --- 0.02154 0.02177 0.02827 0.04158 0.10065 Eigenvalues --- 0.10274 0.11298 0.11928 0.12778 0.15109 Eigenvalues --- 0.15979 0.16003 0.16015 0.16036 0.16185 Eigenvalues --- 0.16940 0.21466 0.22015 0.23492 0.23614 Eigenvalues --- 0.24340 0.25174 0.25470 0.26266 0.27399 Eigenvalues --- 0.28939 0.32158 0.34332 0.34499 0.34651 Eigenvalues --- 0.34936 0.35510 0.35531 0.35686 0.35737 Eigenvalues --- 0.35976 0.37941 0.41196 0.41943 0.44253 Eigenvalues --- 0.44979 0.45709 0.46178 0.49170 0.58418 Eigenvalues --- 0.59451 0.62659 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-9.54667377D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.20022 -0.65258 0.42723 0.02513 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05124747 RMS(Int)= 0.00206905 Iteration 2 RMS(Cart)= 0.00219189 RMS(Int)= 0.00001521 Iteration 3 RMS(Cart)= 0.00000342 RMS(Int)= 0.00001505 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66336 -0.00000 -0.00065 -0.00019 -0.00084 2.66252 R2 2.66374 0.00024 0.00048 0.00100 0.00147 2.66521 R3 2.68173 -0.00052 -0.00005 -0.00148 -0.00153 2.68020 R4 2.59876 0.00015 0.00064 0.00131 0.00196 2.60073 R5 2.04567 0.00035 0.00050 0.00052 0.00102 2.04669 R6 2.63368 -0.00059 -0.00109 -0.00157 -0.00266 2.63102 R7 2.85935 -0.00079 -0.00020 -0.00084 -0.00104 2.85832 R8 2.63372 0.00048 0.00097 0.00140 0.00237 2.63608 R9 2.04812 -0.00004 -0.00029 -0.00020 -0.00049 2.04763 R10 2.60100 -0.00041 -0.00068 -0.00125 -0.00194 2.59906 R11 2.04265 -0.00001 0.00000 -0.00001 -0.00000 2.04265 R12 2.04672 0.00014 0.00008 0.00028 0.00035 2.04707 R13 3.11099 -0.00006 -0.00005 0.00061 0.00056 3.11155 R14 2.05525 -0.00008 -0.00010 -0.00007 -0.00017 2.05508 R15 3.41091 -0.00025 0.00007 -0.00042 -0.00035 3.41056 R16 2.05491 0.00009 0.00008 0.00016 0.00024 2.05515 R17 2.05306 0.00010 0.00019 0.00008 0.00027 2.05332 R18 2.05481 0.00001 -0.00025 0.00017 -0.00008 2.05473 R19 2.51605 -0.00010 0.00026 0.00018 0.00045 2.51650 R20 2.51209 0.00133 0.00051 0.00229 0.00280 2.51489 R21 2.51641 -0.00065 -0.00091 -0.00169 -0.00260 2.51381 A1 2.09386 -0.00034 -0.00049 -0.00117 -0.00166 2.09220 A2 2.04542 0.00011 0.00014 0.00055 0.00069 2.04611 A3 2.14391 0.00023 0.00035 0.00062 0.00097 2.14487 A4 2.08586 0.00006 0.00043 0.00054 0.00098 2.08683 A5 2.10107 -0.00009 -0.00017 -0.00080 -0.00098 2.10009 A6 2.09626 0.00003 -0.00025 0.00026 -0.00000 2.09626 A7 2.09642 0.00028 0.00015 0.00036 0.00049 2.09690 A8 2.12437 -0.00259 -0.00609 -0.00952 -0.01567 2.10870 A9 2.06216 0.00232 0.00624 0.00911 0.01529 2.07745 A10 2.10907 -0.00030 -0.00056 -0.00084 -0.00138 2.10769 A11 2.08215 0.00004 0.00014 0.00024 0.00037 2.08252 A12 2.09196 0.00026 0.00043 0.00060 0.00102 2.09298 A13 2.08993 0.00011 0.00041 0.00063 0.00104 2.09097 A14 2.09268 0.00000 -0.00017 -0.00043 -0.00059 2.09209 A15 2.10057 -0.00011 -0.00025 -0.00020 -0.00045 2.10012 A16 2.09124 0.00020 0.00005 0.00049 0.00054 2.09178 A17 2.10145 -0.00026 -0.00021 -0.00137 -0.00157 2.09988 A18 2.09049 0.00006 0.00016 0.00088 0.00103 2.09153 A19 2.19130 -0.00011 -0.00006 -0.00005 -0.00011 2.19120 A20 2.04593 0.00039 0.00022 0.00262 0.00283 2.04876 A21 2.04594 -0.00029 -0.00015 -0.00257 -0.00272 2.04322 A22 1.81319 -0.00033 0.00044 -0.00275 -0.00231 1.81088 A23 1.84921 0.00018 0.00051 -0.00026 0.00025 1.84946 A24 1.91845 0.00048 -0.00021 0.00170 0.00149 1.91994 A25 1.90492 -0.00045 0.00085 -0.00151 -0.00066 1.90426 A26 1.92138 -0.00022 -0.00074 -0.00076 -0.00149 1.91989 A27 1.92040 -0.00006 -0.00046 -0.00081 -0.00127 1.91913 A28 1.94692 0.00008 0.00007 0.00155 0.00162 1.94854 A29 1.93040 -0.00077 0.00008 -0.00141 -0.00132 1.92907 A30 1.94396 -0.00047 -0.00176 -0.00107 -0.00282 1.94114 A31 1.93050 -0.00016 0.00242 0.00040 0.00282 1.93333 A32 1.88666 0.00067 -0.00139 0.00081 -0.00057 1.88609 A33 1.88053 0.00028 0.00109 -0.00016 0.00093 1.88146 A34 1.88982 0.00050 -0.00047 0.00152 0.00104 1.89086 D1 -0.00240 -0.00003 0.00036 0.00008 0.00044 -0.00196 D2 -3.14032 -0.00000 -0.00135 0.00273 0.00136 -3.13896 D3 3.13707 -0.00000 0.00074 0.00004 0.00078 3.13785 D4 -0.00085 0.00003 -0.00097 0.00269 0.00170 0.00086 D5 -0.00040 0.00008 0.00018 0.00217 0.00235 0.00195 D6 3.14008 0.00011 0.00099 0.00189 0.00289 -3.14022 D7 -3.13975 0.00005 -0.00022 0.00221 0.00199 -3.13776 D8 0.00073 0.00008 0.00060 0.00193 0.00252 0.00325 D9 -3.12121 0.00002 -0.00297 -0.00140 -0.00437 -3.12559 D10 0.01470 -0.00004 -0.00199 -0.00158 -0.00357 0.01113 D11 0.01819 0.00005 -0.00258 -0.00145 -0.00402 0.01417 D12 -3.12908 -0.00001 -0.00161 -0.00162 -0.00322 -3.13230 D13 0.00293 -0.00001 -0.00073 -0.00162 -0.00234 0.00059 D14 3.12037 0.00020 0.00842 -0.00417 0.00420 3.12457 D15 3.14086 -0.00004 0.00098 -0.00426 -0.00326 3.13759 D16 -0.02489 0.00016 0.01013 -0.00681 0.00327 -0.02161 D17 -0.00070 0.00001 0.00057 0.00094 0.00152 0.00082 D18 -3.13750 -0.00006 -0.00115 0.00078 -0.00035 -3.13786 D19 -3.11899 -0.00013 -0.00808 0.00366 -0.00448 -3.12347 D20 0.02739 -0.00019 -0.00980 0.00349 -0.00635 0.02104 D21 -1.94605 -0.00024 0.10617 -0.00127 0.10490 -1.84114 D22 0.15249 -0.00022 0.10336 -0.00191 0.10144 0.25393 D23 2.25508 -0.00001 0.10321 -0.00043 0.10278 2.35786 D24 1.17185 -0.00006 0.11506 -0.00389 0.11118 1.28303 D25 -3.01280 -0.00004 0.11225 -0.00452 0.10772 -2.90509 D26 -0.91021 0.00017 0.11210 -0.00305 0.10906 -0.80115 D27 -0.00213 0.00004 -0.00002 0.00132 0.00129 -0.00084 D28 3.13983 0.00001 -0.00057 0.00176 0.00119 3.14102 D29 3.13465 0.00011 0.00170 0.00149 0.00317 3.13782 D30 -0.00658 0.00007 0.00116 0.00193 0.00308 -0.00350 D31 0.00264 -0.00008 -0.00035 -0.00284 -0.00319 -0.00055 D32 -3.13785 -0.00011 -0.00116 -0.00257 -0.00372 -3.14157 D33 -3.13932 -0.00005 0.00020 -0.00329 -0.00309 3.14077 D34 0.00338 -0.00008 -0.00060 -0.00301 -0.00362 -0.00025 D35 -3.11181 -0.00039 -0.00544 -0.00661 -0.01205 -3.12386 D36 0.03546 -0.00033 -0.00641 -0.00646 -0.01287 0.02259 D37 -2.71732 -0.00023 -0.06979 -0.00815 -0.07793 -2.79526 D38 -0.64187 -0.00014 -0.07046 -0.00830 -0.07877 -0.72064 D39 1.49860 -0.00003 -0.06996 -0.00627 -0.07623 1.42236 Item Value Threshold Converged? Maximum Force 0.002595 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.220385 0.001800 NO RMS Displacement 0.051361 0.001200 NO Predicted change in Energy=-4.938183D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.247200 -0.436526 0.365367 2 6 0 -0.173725 -0.238751 -0.964608 3 6 0 -1.508626 -0.354523 -1.278750 4 6 0 -2.435845 -0.664415 -0.287453 5 6 0 -2.030195 -0.860586 1.032723 6 6 0 -0.699771 -0.748466 1.362903 7 6 0 1.634289 -0.309840 0.632784 8 16 0 2.348973 -0.518299 2.101433 9 6 0 4.094495 -0.191463 1.779549 10 1 0 0.547528 -0.001313 -1.736905 11 6 0 -1.994556 -0.126580 -2.692872 12 1 0 -2.762429 -1.100101 1.790920 13 1 0 -0.384185 -0.900722 2.387930 14 1 0 2.283749 -0.057857 -0.202301 15 1 0 4.641221 -0.652594 2.598813 16 1 0 4.389189 -0.642203 0.835819 17 1 0 4.261422 0.882964 1.780237 18 1 0 -3.483063 -0.755746 -0.550308 19 9 0 -2.615120 1.047667 -2.789825 20 9 0 -0.982156 -0.130882 -3.556653 21 9 0 -2.856694 -1.073163 -3.053802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408946 0.000000 3 C 2.406819 1.376245 0.000000 4 C 2.770711 2.399357 1.392278 0.000000 5 C 2.410751 2.796872 2.423023 1.394955 0.000000 6 C 1.410368 2.440049 2.790658 2.396809 1.375362 7 C 1.418300 2.413635 3.678842 4.187905 3.727160 8 S 2.727281 3.980298 5.131622 5.350011 4.520666 9 C 4.106293 5.074479 6.385511 6.865968 6.206231 10 H 2.167754 1.083062 2.135985 3.382473 3.879928 11 C 3.804519 2.512947 1.512556 2.504005 3.797380 12 H 3.395645 3.877660 3.398644 2.148515 1.080924 13 H 2.169075 3.423743 3.873919 3.379767 2.132498 14 H 2.147828 2.579343 3.953335 4.759173 4.558483 15 H 4.933800 6.004410 7.276329 7.643005 6.855924 16 H 4.173691 4.921839 6.272033 6.916887 6.426116 17 H 4.456106 5.335068 6.646972 7.177960 6.571392 18 H 3.854248 3.375003 2.142430 1.083559 2.151233 19 F 4.511202 3.308578 2.339618 3.037306 4.312243 20 F 4.121527 2.717332 2.348622 3.617394 4.763741 21 F 4.661565 3.501328 2.341909 2.827875 4.174683 6 7 8 9 10 6 C 0.000000 7 C 2.484613 0.000000 8 S 3.145353 1.646560 0.000000 9 C 4.844463 2.716927 1.804792 0.000000 10 H 3.423857 2.625198 4.271454 4.998258 0.000000 11 C 4.302618 4.925656 6.481131 7.555349 2.718778 12 H 2.135745 4.614859 5.153770 6.916875 4.960715 13 H 1.083262 2.739328 2.774614 4.575123 4.323342 14 H 3.439214 1.087502 2.350203 2.687821 2.317902 15 H 5.482960 3.608932 2.349430 1.087540 5.998411 16 H 5.117287 2.782295 2.404083 1.086572 4.667763 17 H 5.239195 3.105037 2.392523 1.087317 5.190881 18 H 3.377446 5.271227 6.410987 7.947706 4.268822 19 F 4.913227 5.622682 7.142750 8.211793 3.494472 20 F 4.966204 4.942590 6.577268 7.365535 2.380799 21 F 4.925955 5.860248 7.347333 8.512209 3.804183 11 12 13 14 15 11 C 0.000000 12 H 4.652071 0.000000 13 H 5.385828 2.460126 0.000000 14 H 4.950914 5.524773 3.812819 0.000000 15 H 8.503655 7.461031 5.035945 3.709128 0.000000 16 H 7.312300 7.229629 5.026031 2.419098 1.780948 17 H 7.756619 7.298434 5.013232 2.954115 1.781081 18 H 2.683670 2.473710 4.272857 5.819302 8.713873 19 F 1.331674 5.061406 5.965102 5.649457 9.196890 20 F 1.330823 5.718854 6.023977 4.682216 8.353701 21 F 1.330253 4.845714 5.979589 5.965405 9.399344 16 17 18 19 20 16 H 0.000000 17 H 1.798440 0.000000 18 H 7.994160 8.251900 0.000000 19 F 8.066058 8.258294 3.003508 0.000000 20 F 6.957486 7.550191 3.960190 2.154895 0.000000 21 F 8.235150 8.823942 2.600111 2.150806 2.157463 21 21 F 0.000000 Stoichiometry C9H8F3S(1+) Framework group C1[X(C9H8F3S)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.911087 0.254698 -0.000427 2 6 0 0.291731 -0.478961 -0.010492 3 6 0 1.494811 0.189352 -0.013146 4 6 0 1.521361 1.581354 -0.005214 5 6 0 0.336519 2.317500 0.006476 6 6 0 -0.873960 1.664544 0.009238 7 6 0 -2.121886 -0.483906 -0.002823 8 16 0 -3.636734 0.161285 -0.013956 9 6 0 -4.718564 -1.282956 0.019051 10 1 0 0.271754 -1.561794 -0.020413 11 6 0 2.803021 -0.569780 -0.001771 12 1 0 0.373986 3.397755 0.013061 13 1 0 -1.794377 2.235691 0.018289 14 1 0 -2.046060 -1.568761 -0.001520 15 1 0 -5.685749 -0.940543 -0.341575 16 1 0 -4.328517 -2.054664 -0.638953 17 1 0 -4.808438 -1.636971 1.043187 18 1 0 2.476026 2.093878 -0.010953 19 9 0 3.370319 -0.504554 1.201257 20 9 0 2.617865 -1.853077 -0.301698 21 9 0 3.655976 -0.053059 -0.882134 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6426343 0.3069725 0.2712927 Standard basis: def2TZVP (5D, 7F) There are 522 symmetry adapted cartesian basis functions of A symmetry. There are 457 symmetry adapted basis functions of A symmetry. 457 basis functions, 745 primitive gaussians, 522 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 871.9448120730 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14117 LenP2D= 33030. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 7.47D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Initial guess from the checkpoint file: "4-thionium_3cf3_3_1_m062x.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999930 -0.011736 0.001128 0.000250 Ang= -1.35 deg. ExpMin= 9.52D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -1045.23741257 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14117 LenP2D= 33030. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000275626 0.000074481 0.000091669 2 6 0.000232886 0.000073510 -0.000110892 3 6 -0.000678569 -0.000414192 0.000167276 4 6 0.000180575 0.000239989 -0.000127531 5 6 0.000131969 0.000094735 0.000013015 6 6 -0.000154013 -0.000054447 -0.000056180 7 6 -0.000060619 0.000084816 -0.000049308 8 16 0.000118475 -0.000182918 0.000147112 9 6 -0.000321196 0.000140661 -0.000262234 10 1 -0.000014083 -0.000084200 0.000054061 11 6 -0.000185964 0.000005209 -0.000069823 12 1 0.000012942 -0.000044917 -0.000006958 13 1 0.000012183 0.000015437 0.000025456 14 1 0.000044173 0.000009377 0.000003339 15 1 -0.000068087 0.000005842 0.000052373 16 1 0.000086728 -0.000104094 0.000043957 17 1 0.000060115 0.000019208 -0.000005386 18 1 -0.000040292 -0.000041599 -0.000033746 19 9 -0.000069645 0.000068294 0.000075738 20 9 0.000296075 0.000090018 -0.000161574 21 9 0.000140723 0.000004792 0.000209639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000678569 RMS 0.000156904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000403452 RMS 0.000101697 Search for a local minimum. Step number 24 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 22 23 24 DE= -4.05D-05 DEPred=-4.94D-05 R= 8.19D-01 TightC=F SS= 1.41D+00 RLast= 2.95D-01 DXNew= 7.3246D-01 8.8472D-01 Trust test= 8.19D-01 RLast= 2.95D-01 DXMaxT set to 7.32D-01 ITU= 1 1 1 1 -1 -1 -1 1 1 -1 1 -1 1 1 0 1 1 1 1 -1 ITU= 1 1 1 0 Eigenvalues --- 0.00030 0.00227 0.01024 0.01556 0.01690 Eigenvalues --- 0.01977 0.02026 0.02070 0.02127 0.02138 Eigenvalues --- 0.02155 0.02312 0.02863 0.04162 0.10053 Eigenvalues --- 0.10340 0.11304 0.12053 0.12806 0.15018 Eigenvalues --- 0.15963 0.16003 0.16015 0.16035 0.16327 Eigenvalues --- 0.16991 0.21351 0.22016 0.23337 0.23497 Eigenvalues --- 0.23739 0.25055 0.25603 0.25690 0.27018 Eigenvalues --- 0.28899 0.32938 0.34318 0.34512 0.34653 Eigenvalues --- 0.34936 0.35502 0.35678 0.35687 0.35704 Eigenvalues --- 0.36354 0.38185 0.41263 0.42014 0.44421 Eigenvalues --- 0.45005 0.45542 0.46567 0.48949 0.58214 Eigenvalues --- 0.59406 0.62672 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-3.80113085D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -2.00000 1.74190 -1.20581 0.69824 1.76567 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.11606950 RMS(Int)= 0.14529928 Iteration 2 RMS(Cart)= 0.09306384 RMS(Int)= 0.09289018 Iteration 3 RMS(Cart)= 0.08276155 RMS(Int)= 0.04269695 Iteration 4 RMS(Cart)= 0.06918939 RMS(Int)= 0.00506437 Iteration 5 RMS(Cart)= 0.00530296 RMS(Int)= 0.00003998 Iteration 6 RMS(Cart)= 0.00002295 RMS(Int)= 0.00003720 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66252 0.00003 -0.00808 0.00030 -0.00778 2.65474 R2 2.66521 0.00002 0.00586 0.00007 0.00592 2.67113 R3 2.68020 -0.00016 0.00010 -0.00045 -0.00035 2.67984 R4 2.60073 0.00027 0.01067 -0.00106 0.00961 2.61034 R5 2.04669 -0.00007 0.00212 0.00083 0.00295 2.04964 R6 2.63102 -0.00030 -0.01205 0.00173 -0.01031 2.62071 R7 2.85832 -0.00008 0.00072 -0.00031 0.00041 2.85873 R8 2.63608 0.00001 0.00975 -0.00021 0.00954 2.64563 R9 2.04763 0.00005 -0.00243 -0.00040 -0.00284 2.04479 R10 2.59906 -0.00008 -0.00734 0.00079 -0.00656 2.59250 R11 2.04265 -0.00000 0.00012 -0.00000 0.00012 2.04277 R12 2.04707 0.00002 0.00008 -0.00015 -0.00006 2.04700 R13 3.11155 -0.00005 -0.00070 0.00067 -0.00003 3.11152 R14 2.05508 0.00002 -0.00003 0.00054 0.00050 2.05558 R15 3.41056 -0.00020 -0.00317 0.00195 -0.00122 3.40934 R16 2.05515 0.00000 0.00050 -0.00043 0.00007 2.05522 R17 2.05332 0.00003 0.00084 -0.00013 0.00070 2.05403 R18 2.05473 0.00003 -0.00083 0.00024 -0.00059 2.05414 R19 2.51650 0.00009 0.00395 -0.00058 0.00337 2.51987 R20 2.51489 0.00033 0.00659 -0.00000 0.00659 2.52148 R21 2.51381 -0.00015 -0.01010 0.00078 -0.00932 2.50449 A1 2.09220 -0.00009 -0.00275 0.00034 -0.00241 2.08979 A2 2.04611 0.00008 0.00070 0.00038 0.00107 2.04718 A3 2.14487 0.00002 0.00205 -0.00071 0.00133 2.14620 A4 2.08683 -0.00002 0.00402 -0.00026 0.00379 2.09062 A5 2.10009 -0.00002 -0.00105 0.00006 -0.00100 2.09909 A6 2.09626 0.00004 -0.00297 0.00020 -0.00279 2.09347 A7 2.09690 0.00004 -0.00105 0.00026 -0.00084 2.09606 A8 2.10870 -0.00017 -0.04981 -0.00464 -0.05456 2.05415 A9 2.07745 0.00013 0.05100 0.00434 0.05523 2.13268 A10 2.10769 -0.00003 -0.00331 0.00000 -0.00328 2.10441 A11 2.08252 -0.00000 0.00330 -0.00024 0.00304 2.08556 A12 2.09298 0.00003 0.00000 0.00025 0.00023 2.09321 A13 2.09097 0.00007 0.00463 -0.00048 0.00416 2.09513 A14 2.09209 -0.00003 -0.00407 0.00025 -0.00383 2.08826 A15 2.10012 -0.00004 -0.00055 0.00023 -0.00033 2.09979 A16 2.09178 0.00004 -0.00154 0.00013 -0.00142 2.09036 A17 2.09988 -0.00002 -0.00000 -0.00066 -0.00066 2.09922 A18 2.09153 -0.00001 0.00155 0.00052 0.00208 2.09360 A19 2.19120 -0.00005 -0.00128 0.00067 -0.00061 2.19058 A20 2.04876 0.00006 0.00037 0.00134 0.00171 2.05047 A21 2.04322 -0.00001 0.00093 -0.00201 -0.00108 2.04213 A22 1.81088 -0.00040 -0.00266 -0.00538 -0.00804 1.80284 A23 1.84946 -0.00020 -0.00327 -0.00120 -0.00447 1.84498 A24 1.91994 0.00010 0.00179 -0.00618 -0.00439 1.91555 A25 1.90426 0.00012 0.00891 0.00022 0.00913 1.91339 A26 1.91989 -0.00004 -0.00594 0.00308 -0.00287 1.91702 A27 1.91913 -0.00002 -0.00343 0.00183 -0.00160 1.91753 A28 1.94854 0.00003 0.00175 0.00203 0.00380 1.95234 A29 1.92907 -0.00007 -0.00215 -0.00031 -0.00251 1.92657 A30 1.94114 -0.00001 -0.01761 -0.00062 -0.01823 1.92291 A31 1.93333 -0.00031 0.02088 -0.00031 0.02054 1.95387 A32 1.88609 0.00006 -0.01549 0.00209 -0.01342 1.87267 A33 1.88146 0.00016 0.01281 -0.00234 0.01039 1.89185 A34 1.89086 0.00019 0.00130 0.00153 0.00285 1.89371 D1 -0.00196 0.00000 0.00467 -0.00150 0.00316 0.00119 D2 -3.13896 0.00003 0.00500 -0.00046 0.00449 -3.13447 D3 3.13785 -0.00002 0.00236 0.00066 0.00301 3.14086 D4 0.00086 0.00001 0.00269 0.00169 0.00435 0.00520 D5 0.00195 -0.00000 -0.00121 0.00122 0.00002 0.00197 D6 -3.14022 -0.00000 -0.00009 -0.00254 -0.00262 3.14034 D7 -3.13776 0.00001 0.00125 -0.00106 0.00018 -3.13759 D8 0.00325 0.00001 0.00236 -0.00482 -0.00247 0.00078 D9 -3.12559 0.00001 -0.01746 -0.00358 -0.02105 3.13655 D10 0.01113 0.00001 -0.01089 -0.00454 -0.01544 -0.00431 D11 0.01417 -0.00001 -0.01986 -0.00136 -0.02121 -0.00704 D12 -3.13230 -0.00001 -0.01329 -0.00232 -0.01560 3.13529 D13 0.00059 0.00001 -0.00493 0.00121 -0.00371 -0.00312 D14 3.12457 -0.00004 -0.01048 -0.00121 -0.01184 3.11273 D15 3.13759 -0.00002 -0.00525 0.00018 -0.00503 3.13256 D16 -0.02161 -0.00006 -0.01080 -0.00225 -0.01317 -0.03478 D17 0.00082 -0.00001 0.00175 -0.00066 0.00111 0.00193 D18 -3.13786 0.00001 0.00531 -0.00280 0.00256 -3.13530 D19 -3.12347 0.00004 0.00908 0.00182 0.01075 -3.11272 D20 0.02104 0.00006 0.01264 -0.00032 0.01219 0.03323 D21 -1.84114 -0.00007 0.79919 -0.01525 0.78396 -1.05718 D22 0.25393 -0.00005 0.76722 -0.01323 0.75401 1.00794 D23 2.35786 -0.00003 0.77099 -0.01192 0.75903 3.11689 D24 1.28303 -0.00012 0.79274 -0.01769 0.77506 2.05809 D25 -2.90509 -0.00009 0.76077 -0.01567 0.74511 -2.15998 D26 -0.80115 -0.00007 0.76454 -0.01436 0.75013 -0.05102 D27 -0.00084 0.00001 0.00176 0.00037 0.00211 0.00126 D28 3.14102 0.00003 0.00336 -0.00101 0.00236 -3.13981 D29 3.13782 -0.00002 -0.00181 0.00252 0.00066 3.13848 D30 -0.00350 0.00001 -0.00021 0.00114 0.00091 -0.00259 D31 -0.00055 0.00000 -0.00199 -0.00065 -0.00263 -0.00317 D32 -3.14157 0.00000 -0.00310 0.00309 0.00001 -3.14156 D33 3.14077 -0.00002 -0.00360 0.00073 -0.00288 3.13789 D34 -0.00025 -0.00002 -0.00471 0.00448 -0.00024 -0.00049 D35 -3.12386 -0.00000 -0.01001 -0.00619 -0.01620 -3.14006 D36 0.02259 -0.00001 -0.01655 -0.00524 -0.02179 0.00080 D37 -2.79526 -0.00009 -0.31603 -0.00152 -0.31756 -3.11282 D38 -0.72064 -0.00020 -0.32399 -0.00181 -0.32578 -1.04642 D39 1.42236 -0.00002 -0.31474 -0.00313 -0.31788 1.10448 Item Value Threshold Converged? Maximum Force 0.000403 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 1.709846 0.001800 NO RMS Displacement 0.324593 0.001200 NO Predicted change in Energy=-1.035596D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.233142 -0.457277 0.369482 2 6 0 -0.205631 -0.212237 -0.942378 3 6 0 -1.540549 -0.370505 -1.260223 4 6 0 -2.443802 -0.773583 -0.288148 5 6 0 -2.016638 -1.021754 1.021797 6 6 0 -0.694879 -0.865528 1.354414 7 6 0 1.614365 -0.279416 0.637125 8 16 0 2.342190 -0.502802 2.097082 9 6 0 4.072182 -0.116001 1.761746 10 1 0 0.500152 0.094982 -1.706509 11 6 0 -1.967823 -0.057174 -2.677172 12 1 0 -2.733214 -1.336909 1.767267 13 1 0 -0.365909 -1.057964 2.368381 14 1 0 2.249851 0.031429 -0.189176 15 1 0 4.597861 -0.280636 2.699500 16 1 0 4.457880 -0.788307 0.999715 17 1 0 4.162616 0.925961 1.465571 18 1 0 -3.486231 -0.900158 -0.549238 19 9 0 -1.710308 1.218301 -2.968649 20 9 0 -1.282068 -0.807827 -3.541258 21 9 0 -3.261487 -0.275995 -2.864327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404829 0.000000 3 C 2.410279 1.381333 0.000000 4 C 2.774627 2.398445 1.386820 0.000000 5 C 2.409493 2.791604 2.420414 1.400006 0.000000 6 C 1.413500 2.437500 2.792227 2.401082 1.371892 7 C 1.418113 2.410752 3.682622 4.191545 3.726019 8 S 2.726676 3.976700 5.134653 5.354285 4.519395 9 C 4.097938 5.061742 6.379641 6.862400 6.200132 10 H 2.164722 1.084624 2.140165 3.381275 3.876208 11 C 3.779740 2.477676 1.512774 2.539140 3.822980 12 H 3.395118 3.872434 3.394420 2.150774 1.080986 13 H 2.171471 3.420829 3.875455 3.384622 2.130612 14 H 2.148964 2.579937 3.959270 4.763215 4.558352 15 H 4.950854 6.028390 7.305310 7.665120 6.864076 16 H 4.284295 5.084478 6.423630 7.020828 6.478762 17 H 4.307612 5.116179 6.452663 7.043347 6.494128 18 H 3.856673 3.374927 2.138157 1.082057 2.154679 19 F 4.210425 2.901080 2.339197 3.419167 4.586431 20 F 4.208638 2.875347 2.336917 3.454493 4.626751 21 F 4.764747 3.610569 2.354509 2.748254 4.148225 6 7 8 9 10 6 C 0.000000 7 C 2.488099 0.000000 8 S 3.147525 1.646544 0.000000 9 C 4.842786 2.707830 1.804144 0.000000 10 H 3.423438 2.621882 4.268227 4.983243 0.000000 11 C 4.304359 4.885287 6.447349 7.495940 2.656358 12 H 2.132478 4.614862 5.154051 6.914048 4.957024 13 H 1.083228 2.743149 2.777698 4.577330 4.322508 14 H 3.443636 1.087769 2.349661 2.673710 2.316848 15 H 5.492217 3.626933 2.345275 1.087577 6.028700 16 H 5.165529 2.911361 2.400390 1.086945 4.875188 17 H 5.178517 2.938169 2.398774 1.087006 4.915919 18 H 3.378866 5.273410 6.413377 7.942617 4.268587 19 F 4.905335 5.128178 6.711674 7.589084 2.782261 20 F 4.931097 5.111499 6.709632 7.567593 2.712503 21 F 4.973209 6.002842 7.487872 8.672304 3.953238 11 12 13 14 15 11 C 0.000000 12 H 4.687919 0.000000 13 H 5.387515 2.458309 0.000000 14 H 4.897627 5.525482 3.817077 0.000000 15 H 8.489214 7.465215 5.035165 3.735638 0.000000 16 H 7.439336 7.252719 5.021444 2.638337 1.779492 17 H 7.463991 7.263888 5.025789 2.682731 1.779858 18 H 2.746687 2.474668 4.274789 5.822382 8.734452 19 F 1.333458 5.477622 5.955895 4.981666 8.612069 20 F 1.334310 5.528669 5.985462 4.941179 8.590608 21 F 1.325321 4.780824 6.031342 6.133986 9.629411 16 17 18 19 20 16 H 0.000000 17 H 1.800810 0.000000 18 H 8.094484 8.117821 0.000000 19 F 7.604008 7.364714 3.673598 0.000000 20 F 7.319004 7.597298 3.717397 2.148596 0.000000 21 F 8.647654 8.678135 2.408263 2.156376 2.158513 21 21 F 0.000000 Stoichiometry C9H8F3S(1+) Framework group C1[X(C9H8F3S)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.896257 0.276903 -0.008268 2 6 0 0.312732 -0.438445 -0.021113 3 6 0 1.513763 0.243908 -0.020916 4 6 0 1.525710 1.630646 -0.011821 5 6 0 0.326534 2.353048 -0.000441 6 6 0 -0.874587 1.690189 0.003300 7 6 0 -2.097695 -0.476482 -0.010043 8 16 0 -3.619951 0.150761 0.010179 9 6 0 -4.672591 -1.314429 -0.000123 10 1 0 0.306154 -1.522936 -0.036724 11 6 0 2.786615 -0.573240 0.003628 12 1 0 0.353284 3.433689 0.004872 13 1 0 -1.801573 2.250548 0.012074 14 1 0 -2.010360 -1.560630 -0.025383 15 1 0 -5.694529 -0.942714 -0.017304 16 1 0 -4.478071 -1.900213 -0.894813 17 1 0 -4.504494 -1.891199 0.905781 18 1 0 2.472050 2.155292 -0.017678 19 9 0 2.835623 -1.323674 1.104790 20 9 0 2.822387 -1.400871 -1.042378 21 9 0 3.867701 0.192701 -0.028956 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6035529 0.3115034 0.2736890 Standard basis: def2TZVP (5D, 7F) There are 522 symmetry adapted cartesian basis functions of A symmetry. There are 457 symmetry adapted basis functions of A symmetry. 457 basis functions, 745 primitive gaussians, 522 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 872.7196793644 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14147 LenP2D= 33072. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 7.52D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Initial guess from the checkpoint file: "4-thionium_3cf3_3_1_m062x.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.996915 -0.077979 0.008848 0.000709 Ang= -9.00 deg. ExpMin= 9.52D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -1045.23712578 A.U. after 22 cycles NFock= 22 Conv=0.71D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14147 LenP2D= 33072. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030792 -0.000520255 0.000465340 2 6 0.000018303 -0.000625400 -0.000145342 3 6 0.001265088 0.002425545 0.000120197 4 6 0.000134720 -0.000386431 0.000065387 5 6 -0.000686966 -0.000222320 -0.000702394 6 6 0.000680534 0.000166490 -0.000225794 7 6 -0.000105862 0.000007218 0.000105609 8 16 -0.000058133 -0.000055151 -0.000084553 9 6 0.000274399 0.000032043 0.000150583 10 1 -0.000250098 0.000357668 0.000378464 11 6 0.000691783 -0.001372524 -0.000566109 12 1 -0.000004282 0.000036168 -0.000009164 13 1 -0.000053654 0.000065496 0.000024838 14 1 -0.000061603 0.000022918 -0.000007741 15 1 -0.000022105 0.000026027 0.000004632 16 1 -0.000079830 0.000017268 -0.000032287 17 1 0.000009427 -0.000022048 -0.000034094 18 1 -0.000457147 0.000318375 -0.000082195 19 9 -0.000345591 0.000111445 0.000408381 20 9 -0.000551780 -0.000077550 -0.000228834 21 9 -0.000427995 -0.000304984 0.000395076 ------------------------------------------------------------------- Cartesian Forces: Max 0.002425545 RMS 0.000483273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002517980 RMS 0.000450149 Search for a local minimum. Step number 25 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 15 24 25 DE= 2.87D-04 DEPred=-1.04D-03 R=-2.77D-01 Trust test=-2.77D-01 RLast= 1.95D+00 DXMaxT set to 3.66D-01 ITU= -1 1 1 1 1 -1 -1 -1 1 1 -1 1 -1 1 1 0 1 1 1 1 ITU= -1 1 1 1 0 Eigenvalues --- 0.00005 0.00137 0.01032 0.01571 0.01709 Eigenvalues --- 0.01961 0.02020 0.02074 0.02127 0.02136 Eigenvalues --- 0.02154 0.02367 0.02730 0.04081 0.09943 Eigenvalues --- 0.10364 0.11099 0.11678 0.12801 0.14963 Eigenvalues --- 0.15880 0.15976 0.16014 0.16020 0.16305 Eigenvalues --- 0.16930 0.17234 0.21672 0.22041 0.23520 Eigenvalues --- 0.23739 0.24750 0.25277 0.25623 0.26406 Eigenvalues --- 0.28828 0.32152 0.34262 0.34449 0.34652 Eigenvalues --- 0.34931 0.35330 0.35542 0.35592 0.35692 Eigenvalues --- 0.35778 0.37909 0.41181 0.41836 0.44102 Eigenvalues --- 0.44711 0.45396 0.46108 0.48896 0.58315 Eigenvalues --- 0.59323 0.61922 Eigenvalue 1 is 5.46D-05 Eigenvector: D24 D25 D26 D21 D22 1 -0.38727 -0.37858 -0.37840 -0.37761 -0.36891 D23 D38 D39 D37 D36 1 -0.36873 0.22342 0.22054 0.21958 0.01905 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.73445932D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.18460 0.81540 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.11501823 RMS(Int)= 0.13516523 Iteration 2 RMS(Cart)= 0.08353729 RMS(Int)= 0.08433181 Iteration 3 RMS(Cart)= 0.08251085 RMS(Int)= 0.03428135 Iteration 4 RMS(Cart)= 0.05534088 RMS(Int)= 0.00322500 Iteration 5 RMS(Cart)= 0.00339088 RMS(Int)= 0.00003362 Iteration 6 RMS(Cart)= 0.00000963 RMS(Int)= 0.00003304 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65474 0.00045 0.00634 0.00241 0.00875 2.66350 R2 2.67113 -0.00032 -0.00483 -0.00100 -0.00583 2.66530 R3 2.67984 -0.00002 0.00029 -0.00147 -0.00118 2.67866 R4 2.61034 0.00001 -0.00784 -0.00167 -0.00951 2.60083 R5 2.04964 -0.00033 -0.00241 -0.00088 -0.00329 2.04635 R6 2.62071 -0.00008 0.00841 0.00152 0.00993 2.63064 R7 2.85873 -0.00017 -0.00034 0.00015 -0.00018 2.85854 R8 2.64563 -0.00071 -0.00778 -0.00213 -0.00991 2.63572 R9 2.04479 0.00042 0.00231 0.00079 0.00310 2.04790 R10 2.59250 0.00044 0.00535 0.00095 0.00630 2.59880 R11 2.04277 -0.00001 -0.00009 -0.00006 -0.00015 2.04261 R12 2.04700 -0.00001 0.00005 0.00015 0.00021 2.04721 R13 3.11152 0.00006 0.00003 0.00152 0.00154 3.11306 R14 2.05558 -0.00002 -0.00041 -0.00013 -0.00054 2.05505 R15 3.40934 0.00016 0.00100 0.00176 0.00276 3.41210 R16 2.05522 -0.00001 -0.00006 -0.00001 -0.00007 2.05515 R17 2.05403 -0.00002 -0.00057 -0.00010 -0.00067 2.05335 R18 2.05414 -0.00001 0.00048 -0.00010 0.00038 2.05452 R19 2.51987 -0.00005 -0.00275 -0.00046 -0.00321 2.51666 R20 2.52148 -0.00009 -0.00537 -0.00133 -0.00670 2.51478 R21 2.50449 0.00041 0.00760 0.00185 0.00945 2.51395 A1 2.08979 -0.00006 0.00196 0.00000 0.00196 2.09176 A2 2.04718 0.00014 -0.00087 0.00039 -0.00049 2.04670 A3 2.14620 -0.00008 -0.00109 -0.00039 -0.00148 2.14473 A4 2.09062 -0.00021 -0.00309 -0.00078 -0.00386 2.08676 A5 2.09909 0.00004 0.00082 -0.00084 -0.00002 2.09906 A6 2.09347 0.00016 0.00227 0.00162 0.00389 2.09736 A7 2.09606 0.00011 0.00068 0.00018 0.00086 2.09692 A8 2.05415 0.00242 0.04449 0.01136 0.05584 2.10998 A9 2.13268 -0.00252 -0.04504 -0.01143 -0.05649 2.07619 A10 2.10441 0.00015 0.00268 0.00080 0.00348 2.10789 A11 2.08556 -0.00015 -0.00248 -0.00101 -0.00350 2.08206 A12 2.09321 0.00000 -0.00019 0.00021 0.00002 2.09323 A13 2.09513 -0.00005 -0.00339 -0.00071 -0.00410 2.09103 A14 2.08826 0.00001 0.00312 0.00065 0.00378 2.09204 A15 2.09979 0.00004 0.00027 0.00006 0.00032 2.10012 A16 2.09036 0.00007 0.00116 0.00050 0.00166 2.09202 A17 2.09922 0.00001 0.00054 -0.00053 0.00001 2.09923 A18 2.09360 -0.00008 -0.00169 0.00003 -0.00167 2.09194 A19 2.19058 0.00001 0.00050 0.00054 0.00104 2.19163 A20 2.05047 -0.00006 -0.00139 0.00112 -0.00027 2.05020 A21 2.04213 0.00005 0.00088 -0.00166 -0.00078 2.04136 A22 1.80284 0.00034 0.00656 -0.00048 0.00607 1.80892 A23 1.84498 0.00001 0.00365 -0.00081 0.00284 1.84782 A24 1.91555 -0.00011 0.00358 -0.00025 0.00333 1.91888 A25 1.91339 0.00003 -0.00745 -0.00038 -0.00783 1.90556 A26 1.91702 0.00007 0.00234 0.00050 0.00284 1.91987 A27 1.91753 0.00002 0.00131 -0.00004 0.00126 1.91879 A28 1.95234 -0.00002 -0.00310 0.00089 -0.00221 1.95013 A29 1.92657 -0.00033 0.00204 0.00060 0.00259 1.92915 A30 1.92291 0.00111 0.01486 0.00456 0.01940 1.94231 A31 1.95387 -0.00118 -0.01675 -0.00573 -0.02248 1.93138 A32 1.87267 0.00032 0.01095 0.00281 0.01370 1.88637 A33 1.89185 0.00031 -0.00847 -0.00139 -0.00991 1.88194 A34 1.89371 -0.00017 -0.00232 -0.00059 -0.00289 1.89082 D1 0.00119 -0.00006 -0.00257 -0.00002 -0.00257 -0.00138 D2 -3.13447 -0.00013 -0.00366 -0.00018 -0.00380 -3.13826 D3 3.14086 0.00001 -0.00246 0.00070 -0.00175 3.13911 D4 0.00520 -0.00006 -0.00354 0.00053 -0.00298 0.00223 D5 0.00197 -0.00000 -0.00002 -0.00137 -0.00139 0.00057 D6 3.14034 0.00007 0.00214 -0.00038 0.00175 -3.14110 D7 -3.13759 -0.00007 -0.00014 -0.00213 -0.00226 -3.13985 D8 0.00078 0.00000 0.00201 -0.00114 0.00088 0.00166 D9 3.13655 -0.00000 0.01717 0.00029 0.01747 -3.12917 D10 -0.00431 -0.00001 0.01259 0.00262 0.01522 0.01091 D11 -0.00704 0.00006 0.01729 0.00104 0.01832 0.01128 D12 3.13529 0.00006 0.01272 0.00337 0.01607 -3.13182 D13 -0.00312 0.00009 0.00302 0.00157 0.00457 0.00146 D14 3.11273 0.00042 0.00965 0.00619 0.01599 3.12872 D15 3.13256 0.00016 0.00410 0.00172 0.00578 3.13834 D16 -0.03478 0.00049 0.01074 0.00634 0.01720 -0.01758 D17 0.00193 -0.00007 -0.00090 -0.00175 -0.00267 -0.00074 D18 -3.13530 -0.00009 -0.00208 -0.00182 -0.00394 -3.13925 D19 -3.11272 -0.00049 -0.00876 -0.00694 -0.01556 -3.12828 D20 0.03323 -0.00052 -0.00994 -0.00701 -0.01683 0.01640 D21 -1.05718 -0.00075 -0.63925 -0.11359 -0.75284 -1.81002 D22 1.00794 0.00012 -0.61482 -0.10693 -0.72171 0.28623 D23 3.11689 -0.00011 -0.61892 -0.10837 -0.72731 2.38958 D24 2.05809 -0.00037 -0.63199 -0.10868 -0.74068 1.31742 D25 -2.15998 0.00050 -0.60756 -0.10201 -0.70955 -2.86953 D26 -0.05102 0.00027 -0.61166 -0.10346 -0.71515 -0.76617 D27 0.00126 0.00001 -0.00172 0.00035 -0.00134 -0.00008 D28 -3.13981 -0.00002 -0.00192 0.00177 -0.00016 -3.13996 D29 3.13848 0.00004 -0.00054 0.00042 -0.00007 3.13841 D30 -0.00259 0.00000 -0.00074 0.00183 0.00112 -0.00148 D31 -0.00317 0.00002 0.00214 0.00120 0.00333 0.00015 D32 -3.14156 -0.00005 -0.00001 0.00022 0.00019 -3.14136 D33 3.13789 0.00006 0.00235 -0.00023 0.00213 3.14003 D34 -0.00049 -0.00002 0.00020 -0.00121 -0.00100 -0.00149 D35 -3.14006 -0.00001 0.01321 -0.00154 0.01167 -3.12839 D36 0.00080 -0.00001 0.01777 -0.00386 0.01391 0.01471 D37 -3.11282 -0.00000 0.25894 -0.02532 0.23363 -2.87919 D38 -1.04642 0.00003 0.26564 -0.02532 0.24032 -0.80610 D39 1.10448 -0.00004 0.25920 -0.02462 0.23458 1.33906 Item Value Threshold Converged? Maximum Force 0.002518 0.000450 NO RMS Force 0.000450 0.000300 NO Maximum Displacement 1.649494 0.001800 NO RMS Displacement 0.304221 0.001200 NO Predicted change in Energy=-4.248670D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.247888 -0.436868 0.365581 2 6 0 -0.173074 -0.233967 -0.964158 3 6 0 -1.507681 -0.351152 -1.279275 4 6 0 -2.434591 -0.666339 -0.289648 5 6 0 -2.029206 -0.868351 1.029524 6 6 0 -0.699223 -0.755916 1.360801 7 6 0 1.633466 -0.307183 0.635074 8 16 0 2.347476 -0.515892 2.104912 9 6 0 4.093670 -0.191040 1.780117 10 1 0 0.548703 0.008237 -1.734231 11 6 0 -1.994761 -0.123519 -2.693180 12 1 0 -2.761224 -1.113964 1.785950 13 1 0 -0.383390 -0.912857 2.385125 14 1 0 2.284335 -0.049287 -0.197081 15 1 0 4.633226 -0.576068 2.642309 16 1 0 4.407164 -0.714874 0.881232 17 1 0 4.247637 0.881858 1.695236 18 1 0 -3.481724 -0.757340 -0.553538 19 9 0 -2.583183 1.066534 -2.798607 20 9 0 -0.988773 -0.165393 -3.563333 21 9 0 -2.885034 -1.050020 -3.037810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409462 0.000000 3 C 2.407264 1.376302 0.000000 4 C 2.770862 2.399244 1.392073 0.000000 5 C 2.410841 2.796862 2.422816 1.394762 0.000000 6 C 1.410417 2.440225 2.790599 2.396562 1.375224 7 C 1.417488 2.413812 3.678787 4.187266 3.726348 8 S 2.727598 3.981437 5.132456 5.350208 4.520624 9 C 4.105044 5.073262 6.384407 6.864986 6.205784 10 H 2.167445 1.082884 2.136553 3.382591 3.879738 11 C 3.805742 2.514013 1.512677 2.503012 3.796641 12 H 3.395682 3.877630 3.398361 2.148293 1.080905 13 H 2.168787 3.423861 3.873935 3.379735 2.132685 14 H 2.148005 2.580963 3.954953 4.759999 4.558735 15 H 4.943082 6.018650 7.289729 7.652356 6.861086 16 H 4.200329 4.961382 6.307573 6.941393 6.439907 17 H 4.416448 5.278269 6.594825 7.140648 6.550203 18 H 3.854541 3.374863 2.142085 1.083700 2.151329 19 F 4.504138 3.296230 2.339852 3.052836 4.324958 20 F 4.127879 2.725028 2.349615 3.613634 4.761406 21 F 4.666285 3.510086 2.340505 2.811139 4.160366 6 7 8 9 10 6 C 0.000000 7 C 2.483844 0.000000 8 S 3.145424 1.647359 0.000000 9 C 4.844248 2.716103 1.805606 0.000000 10 H 3.423518 2.624845 4.271922 4.995713 0.000000 11 C 4.302686 4.926970 6.483106 7.555391 2.721424 12 H 2.135602 4.613969 5.153469 6.916747 4.960507 13 H 1.083338 2.738106 2.773758 4.575054 4.322766 14 H 3.439177 1.087485 2.349654 2.683858 2.319172 15 H 5.487223 3.619371 2.348844 1.087539 6.014885 16 H 5.129022 2.814286 2.404017 1.086588 4.717124 17 H 5.221645 3.061315 2.394190 1.087207 5.119236 18 H 3.377426 5.270731 6.411336 7.946901 4.269015 19 F 4.916432 5.608689 7.131618 8.193081 3.472981 20 F 4.967862 4.952056 6.586532 7.374574 2.395745 21 F 4.920573 5.870155 7.356089 8.523648 3.822273 11 12 13 14 15 11 C 0.000000 12 H 4.650919 0.000000 13 H 5.385977 2.460396 0.000000 14 H 4.954461 5.524818 3.811862 0.000000 15 H 8.520707 7.463281 5.034481 3.722488 0.000000 16 H 7.356002 7.236268 5.024967 2.472280 1.780944 17 H 7.696526 7.288049 5.014315 2.881397 1.780778 18 H 2.681577 2.473763 4.273125 5.820295 8.723457 19 F 1.331759 5.079807 5.968933 5.630784 9.185764 20 F 1.330763 5.714560 6.025723 4.696634 8.383646 21 F 1.330323 4.825772 5.973714 5.982774 9.434649 16 17 18 19 20 16 H 0.000000 17 H 1.799334 0.000000 18 H 8.018412 8.215046 0.000000 19 F 8.098122 8.178559 3.028899 0.000000 20 F 7.012291 7.494616 3.952730 2.155131 0.000000 21 F 8.285370 8.775470 2.571635 2.151309 2.157439 21 21 F 0.000000 Stoichiometry C9H8F3S(1+) Framework group C1[X(C9H8F3S)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.911895 0.253879 -0.000715 2 6 0 0.291259 -0.480248 -0.008326 3 6 0 1.494447 0.187990 -0.010403 4 6 0 1.521135 1.579789 -0.003263 5 6 0 0.336665 2.316213 0.005173 6 6 0 -0.873936 1.663767 0.006388 7 6 0 -2.122542 -0.483415 -0.002011 8 16 0 -3.637945 0.162550 -0.010765 9 6 0 -4.717825 -1.284313 0.014837 10 1 0 0.270013 -1.562890 -0.016920 11 6 0 2.803673 -0.569668 -0.001811 12 1 0 0.374505 3.396448 0.009120 13 1 0 -1.794458 2.234924 0.012722 14 1 0 -2.049078 -1.568409 0.001742 15 1 0 -5.705749 -0.923039 -0.261260 16 1 0 -4.373733 -2.016487 -0.710556 17 1 0 -4.741106 -1.694892 1.021268 18 1 0 2.476225 2.091837 -0.007226 19 9 0 3.353139 -0.539011 1.210925 20 9 0 2.626788 -1.843726 -0.343013 21 9 0 3.667253 -0.024181 -0.854120 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6432691 0.3068712 0.2712370 Standard basis: def2TZVP (5D, 7F) There are 522 symmetry adapted cartesian basis functions of A symmetry. There are 457 symmetry adapted basis functions of A symmetry. 457 basis functions, 745 primitive gaussians, 522 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 871.8937445079 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14119 LenP2D= 33025. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 7.47D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Initial guess from the checkpoint file: "4-thionium_3cf3_3_1_m062x.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.997193 0.074371 -0.008646 -0.000810 Ang= 8.59 deg. ExpMin= 9.52D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -1045.23741747 A.U. after 17 cycles NFock= 17 Conv=0.98D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14119 LenP2D= 33025. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000262143 0.000200312 -0.000363040 2 6 0.000258391 0.000068056 0.000194092 3 6 -0.000572821 -0.000632672 -0.000007871 4 6 -0.000048394 0.000309866 -0.000118535 5 6 0.000160042 0.000037587 0.000239229 6 6 -0.000069710 -0.000039958 0.000092621 7 6 0.000571094 0.000204298 0.000432258 8 16 0.000150476 -0.000263669 -0.000089158 9 6 -0.000621234 0.000261937 -0.000186602 10 1 0.000028627 -0.000108350 -0.000161689 11 6 -0.000217104 -0.000004191 0.000087472 12 1 -0.000000573 0.000014755 0.000023372 13 1 -0.000046758 -0.000027096 -0.000010356 14 1 0.000005809 -0.000097909 -0.000157109 15 1 -0.000101714 -0.000024103 0.000007227 16 1 0.000066683 -0.000119314 0.000041570 17 1 0.000140501 0.000024118 -0.000045962 18 1 0.000102691 -0.000136389 0.000032067 19 9 0.000001042 0.000016877 -0.000043939 20 9 0.000349901 0.000203658 0.000048408 21 9 0.000105195 0.000112188 -0.000014057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632672 RMS 0.000212394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000785766 RMS 0.000183223 Search for a local minimum. Step number 26 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 21 22 23 24 25 26 DE= -2.92D-04 DEPred=-4.25D-04 R= 6.87D-01 TightC=F SS= 1.41D+00 RLast= 1.83D+00 DXNew= 6.1592D-01 5.4979D+00 Trust test= 6.87D-01 RLast= 1.83D+00 DXMaxT set to 6.16D-01 ITU= 1 -1 1 1 1 1 -1 -1 -1 1 1 -1 1 -1 1 1 0 1 1 1 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.00009 0.00056 0.01033 0.01119 0.01703 Eigenvalues --- 0.01795 0.01985 0.02078 0.02094 0.02125 Eigenvalues --- 0.02148 0.02190 0.02727 0.04106 0.09976 Eigenvalues --- 0.10154 0.11254 0.12290 0.13295 0.14136 Eigenvalues --- 0.15868 0.16004 0.16013 0.16036 0.16082 Eigenvalues --- 0.16904 0.20976 0.22016 0.22268 0.23570 Eigenvalues --- 0.24064 0.24961 0.25333 0.25894 0.27919 Eigenvalues --- 0.29111 0.33637 0.34495 0.34650 0.34728 Eigenvalues --- 0.35380 0.35480 0.35561 0.35687 0.35799 Eigenvalues --- 0.37373 0.39313 0.41243 0.42668 0.44256 Eigenvalues --- 0.45399 0.45658 0.48691 0.48869 0.58255 Eigenvalues --- 0.59237 0.62542 Eigenvalue 1 is 8.68D-05 Eigenvector: D24 D21 D26 D25 D23 1 0.39766 0.39286 0.38614 0.38430 0.38135 D22 D38 D39 D37 A9 1 0.37950 -0.18442 -0.18092 -0.17962 0.02524 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.16286257D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57819 -0.38971 -2.00000 1.07575 -0.77561 RFO-DIIS coefs: 0.75293 1.75845 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.11147524 RMS(Int)= 0.07855449 Iteration 2 RMS(Cart)= 0.08308191 RMS(Int)= 0.02845020 Iteration 3 RMS(Cart)= 0.04576505 RMS(Int)= 0.00221109 Iteration 4 RMS(Cart)= 0.00235088 RMS(Int)= 0.00001871 Iteration 5 RMS(Cart)= 0.00000508 RMS(Int)= 0.00001843 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66350 -0.00028 -0.00649 0.00051 -0.00598 2.65751 R2 2.66530 0.00013 0.00490 -0.00052 0.00438 2.66968 R3 2.67866 0.00020 -0.00019 0.00009 -0.00009 2.67857 R4 2.60083 0.00012 0.00936 -0.00200 0.00736 2.60820 R5 2.04635 0.00011 0.00133 0.00090 0.00222 2.04858 R6 2.63064 -0.00005 -0.00995 0.00220 -0.00774 2.62289 R7 2.85854 -0.00010 0.00036 -0.00006 0.00030 2.85884 R8 2.63572 0.00025 0.00773 -0.00045 0.00727 2.64299 R9 2.04790 -0.00010 -0.00167 -0.00056 -0.00222 2.04567 R10 2.59880 -0.00006 -0.00589 0.00094 -0.00496 2.59384 R11 2.04261 0.00001 0.00010 -0.00000 0.00009 2.04271 R12 2.04721 -0.00002 0.00002 -0.00004 -0.00002 2.04720 R13 3.11306 -0.00038 -0.00074 0.00035 -0.00038 3.11267 R14 2.05505 0.00010 0.00017 0.00020 0.00036 2.05541 R15 3.41210 -0.00045 -0.00358 0.00187 -0.00171 3.41039 R16 2.05515 -0.00003 0.00037 -0.00024 0.00013 2.05528 R17 2.05335 0.00004 0.00050 -0.00000 0.00050 2.05386 R18 2.05452 0.00005 -0.00017 -0.00015 -0.00031 2.05421 R19 2.51666 0.00002 0.00323 -0.00084 0.00240 2.51906 R20 2.51478 0.00023 0.00628 -0.00099 0.00529 2.52007 R21 2.51395 -0.00015 -0.00827 0.00110 -0.00718 2.50677 A1 2.09176 0.00002 -0.00216 0.00033 -0.00183 2.08993 A2 2.04670 -0.00005 0.00067 0.00008 0.00075 2.04745 A3 2.14473 0.00003 0.00149 -0.00041 0.00108 2.14581 A4 2.08676 0.00005 0.00302 -0.00011 0.00292 2.08968 A5 2.09906 0.00006 -0.00101 0.00040 -0.00063 2.09844 A6 2.09736 -0.00011 -0.00202 -0.00028 -0.00232 2.09504 A7 2.09692 0.00003 -0.00087 0.00024 -0.00066 2.09627 A8 2.10998 -0.00079 -0.03865 -0.00301 -0.04172 2.06827 A9 2.07619 0.00075 0.03939 0.00276 0.04209 2.11828 A10 2.10789 -0.00010 -0.00251 -0.00010 -0.00259 2.10530 A11 2.08206 0.00008 0.00289 -0.00046 0.00242 2.08449 A12 2.09323 0.00001 -0.00039 0.00056 0.00016 2.09339 A13 2.09103 0.00001 0.00372 -0.00051 0.00321 2.09424 A14 2.09204 0.00001 -0.00361 0.00077 -0.00284 2.08920 A15 2.10012 -0.00002 -0.00011 -0.00026 -0.00037 2.09974 A16 2.09202 -0.00001 -0.00121 0.00015 -0.00106 2.09095 A17 2.09923 0.00005 -0.00018 -0.00021 -0.00040 2.09883 A18 2.09194 -0.00004 0.00139 0.00007 0.00146 2.09339 A19 2.19163 -0.00003 -0.00122 0.00068 -0.00054 2.19109 A20 2.05020 -0.00008 0.00100 0.00008 0.00108 2.05128 A21 2.04136 0.00010 0.00022 -0.00076 -0.00054 2.04081 A22 1.80892 -0.00066 -0.00422 -0.00139 -0.00561 1.80330 A23 1.84782 -0.00024 -0.00369 0.00092 -0.00277 1.84505 A24 1.91888 0.00002 0.00148 -0.00344 -0.00195 1.91692 A25 1.90556 0.00028 0.00664 -0.00074 0.00591 1.91147 A26 1.91987 -0.00006 -0.00403 0.00142 -0.00261 1.91726 A27 1.91879 -0.00001 -0.00260 0.00118 -0.00142 1.91737 A28 1.95013 -0.00001 0.00194 0.00064 0.00259 1.95272 A29 1.92915 0.00008 -0.00365 0.00170 -0.00199 1.92717 A30 1.94231 -0.00046 -0.01315 -0.00054 -0.01368 1.92864 A31 1.93138 0.00023 0.01466 0.00125 0.01589 1.94727 A32 1.88637 -0.00000 -0.01058 0.00040 -0.01018 1.87618 A33 1.88194 -0.00003 0.01000 -0.00272 0.00723 1.88917 A34 1.89082 0.00020 0.00275 -0.00021 0.00256 1.89338 D1 -0.00138 0.00001 0.00286 -0.00111 0.00175 0.00037 D2 -3.13826 0.00003 0.00611 -0.00123 0.00487 -3.13340 D3 3.13911 -0.00002 0.00112 -0.00058 0.00054 3.13965 D4 0.00223 0.00000 0.00437 -0.00070 0.00366 0.00588 D5 0.00057 0.00001 0.00013 0.00089 0.00102 0.00160 D6 -3.14110 -0.00002 0.00010 -0.00168 -0.00157 3.14051 D7 -3.13985 0.00004 0.00197 0.00033 0.00230 -3.13755 D8 0.00166 0.00001 0.00195 -0.00224 -0.00029 0.00137 D9 -3.12917 0.00003 -0.01104 -0.00269 -0.01374 3.14028 D10 0.01091 -0.00004 -0.00796 -0.00333 -0.01129 -0.00038 D11 0.01128 -0.00000 -0.01285 -0.00215 -0.01499 -0.00371 D12 -3.13182 -0.00007 -0.00977 -0.00278 -0.01254 3.13882 D13 0.00146 -0.00002 -0.00362 0.00078 -0.00283 -0.00138 D14 3.12872 -0.00014 -0.01721 -0.00007 -0.01734 3.11138 D15 3.13834 -0.00005 -0.00686 0.00090 -0.00594 3.13240 D16 -0.01758 -0.00017 -0.02045 0.00005 -0.02045 -0.03803 D17 -0.00074 0.00002 0.00143 -0.00024 0.00119 0.00045 D18 -3.13925 0.00004 0.00589 -0.00253 0.00338 -3.13586 D19 -3.12828 0.00016 0.01625 0.00064 0.01682 -3.11146 D20 0.01640 0.00017 0.02072 -0.00165 0.01901 0.03541 D21 -1.81002 0.00010 0.55978 -0.03512 0.52468 -1.28533 D22 0.28623 -0.00016 0.53569 -0.03384 0.50185 0.78808 D23 2.38958 -0.00005 0.54019 -0.03362 0.50655 2.89613 D24 1.31742 -0.00003 0.54559 -0.03598 0.50963 1.82704 D25 -2.86953 -0.00028 0.52150 -0.03470 0.48680 -2.38273 D26 -0.76617 -0.00018 0.52600 -0.03448 0.49149 -0.27468 D27 -0.00008 -0.00001 0.00160 0.00002 0.00161 0.00153 D28 -3.13996 -0.00001 0.00343 -0.00133 0.00210 -3.13786 D29 3.13841 -0.00003 -0.00289 0.00232 -0.00059 3.13782 D30 -0.00148 -0.00002 -0.00106 0.00097 -0.00010 -0.00157 D31 0.00015 -0.00000 -0.00234 -0.00035 -0.00268 -0.00253 D32 -3.14136 0.00002 -0.00231 0.00221 -0.00009 -3.14145 D33 3.14003 -0.00001 -0.00418 0.00101 -0.00317 3.13685 D34 -0.00149 0.00002 -0.00415 0.00357 -0.00058 -0.00207 D35 -3.12839 0.00004 -0.00591 -0.00509 -0.01101 -3.13939 D36 0.01471 0.00011 -0.00898 -0.00447 -0.01344 0.00127 D37 -2.87919 -0.00003 -0.18406 -0.01398 -0.19804 -3.07723 D38 -0.80610 -0.00022 -0.19014 -0.01358 -0.20371 -1.00981 D39 1.33906 -0.00003 -0.18236 -0.01550 -0.19786 1.14120 Item Value Threshold Converged? Maximum Force 0.000786 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 1.149068 0.001800 NO RMS Displacement 0.216584 0.001200 NO Predicted change in Energy=-2.955382D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236921 -0.451230 0.369132 2 6 0 -0.196358 -0.221445 -0.948872 3 6 0 -1.531533 -0.368811 -1.265948 4 6 0 -2.442120 -0.743889 -0.287878 5 6 0 -2.021622 -0.975942 1.025685 6 6 0 -0.697701 -0.831467 1.357931 7 6 0 1.619114 -0.287472 0.637194 8 16 0 2.342357 -0.501591 2.101501 9 6 0 4.078034 -0.139515 1.764934 10 1 0 0.515224 0.063241 -1.715546 11 6 0 -1.973628 -0.076162 -2.682837 12 1 0 -2.742972 -1.270812 1.774796 13 1 0 -0.372833 -1.011535 2.375595 14 1 0 2.260616 0.005166 -0.190985 15 1 0 4.605495 -0.334454 2.695888 16 1 0 4.448195 -0.800512 0.985631 17 1 0 4.184446 0.907439 1.492495 18 1 0 -3.485872 -0.861469 -0.549823 19 9 0 -1.975122 1.237790 -2.907535 20 9 0 -1.134686 -0.631651 -3.558049 21 9 0 -3.194254 -0.539079 -2.918310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406295 0.000000 3 C 2.409919 1.380198 0.000000 4 C 2.773909 2.398606 1.387975 0.000000 5 C 2.409855 2.792800 2.420822 1.398611 0.000000 6 C 1.412736 2.438199 2.791786 2.399866 1.372599 7 C 1.417439 2.411619 3.681732 4.190191 3.725571 8 S 2.726995 3.978484 5.134625 5.353416 4.519591 9 C 4.098729 5.063782 6.380131 6.862341 6.200960 10 H 2.165182 1.084059 2.139632 3.381654 3.876834 11 C 3.787046 2.487253 1.512833 2.530054 3.816417 12 H 3.395198 3.873601 3.395190 2.150066 1.080954 13 H 2.170631 3.421618 3.875115 3.383440 2.131204 14 H 2.148806 2.581175 3.959267 4.763003 4.558555 15 H 4.950946 6.029497 7.304823 7.664161 6.864384 16 H 4.270468 5.064533 6.404149 7.007245 6.472320 17 H 4.323295 5.140631 6.473812 7.057477 6.502332 18 H 3.856419 3.374874 2.138922 1.082524 2.153917 19 F 4.299124 3.021544 2.339390 3.317792 4.513645 20 F 4.163725 2.802950 2.341004 3.523635 4.681432 21 F 4.752679 3.600966 2.350305 2.743506 4.137754 6 7 8 9 10 6 C 0.000000 7 C 2.486569 0.000000 8 S 3.147009 1.647156 0.000000 9 C 4.842736 2.709239 1.804703 0.000000 10 H 3.423149 2.622396 4.269344 4.984823 0.000000 11 C 4.304217 4.896433 6.457446 7.510612 2.673849 12 H 2.133057 4.613989 5.153543 6.914192 4.957623 13 H 1.083330 2.741197 2.776226 4.576412 4.322178 14 H 3.442489 1.087677 2.349250 2.673866 2.318200 15 H 5.491906 3.627519 2.345852 1.087608 6.029031 16 H 5.159439 2.896259 2.401890 1.086854 4.848782 17 H 5.184328 2.956396 2.397821 1.087042 4.946451 18 H 3.378510 5.272511 6.413056 7.943047 4.268814 19 F 4.909973 5.273525 6.837874 7.769790 3.000372 20 F 4.939407 5.030103 6.643587 7.466511 2.569026 21 F 4.960293 5.989443 7.473552 8.659019 3.945841 11 12 13 14 15 11 C 0.000000 12 H 4.678629 0.000000 13 H 5.387504 2.458808 0.000000 14 H 4.913732 5.525242 3.815242 0.000000 15 H 8.501897 7.464927 5.034360 3.734680 0.000000 16 H 7.431161 7.249610 5.021837 2.611331 1.779588 17 H 7.504847 7.267295 5.023059 2.710963 1.779814 18 H 2.730080 2.474534 4.274529 5.822538 8.733991 19 F 1.333027 5.367207 5.961397 5.180780 8.784920 20 F 1.333562 5.606634 5.994402 4.823974 8.494099 21 F 1.326525 4.771198 6.017396 6.122917 9.612345 16 17 18 19 20 16 H 0.000000 17 H 1.800993 0.000000 18 H 8.081508 8.132274 0.000000 19 F 7.782700 7.576917 3.499723 0.000000 20 F 7.200146 7.494661 3.824960 2.150422 0.000000 21 F 8.585810 8.717386 2.408050 2.154917 2.158624 21 21 F 0.000000 Stoichiometry C9H8F3S(1+) Framework group C1[X(C9H8F3S)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900732 0.270846 -0.007685 2 6 0 0.307173 -0.449171 -0.022083 3 6 0 1.508785 0.229852 -0.023806 4 6 0 1.524249 1.617699 -0.013028 5 6 0 0.328752 2.343456 0.000206 6 6 0 -0.874656 1.683290 0.004449 7 6 0 -2.104239 -0.477953 -0.009030 8 16 0 -3.625184 0.154155 0.007925 9 6 0 -4.683219 -1.307853 0.001103 10 1 0 0.296353 -1.533042 -0.039132 11 6 0 2.791277 -0.572193 0.000731 12 1 0 0.358171 3.423999 0.004986 13 1 0 -1.800184 2.246227 0.014570 14 1 0 -2.021594 -1.562415 -0.021461 15 1 0 -5.702759 -0.933364 -0.055354 16 1 0 -4.464884 -1.916937 -0.872165 17 1 0 -4.543860 -1.861356 0.926237 18 1 0 2.472865 2.139177 -0.019906 19 9 0 2.988974 -1.096271 1.210367 20 9 0 2.727459 -1.581847 -0.868127 21 9 0 3.841844 0.178494 -0.303321 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6133989 0.3102680 0.2730336 Standard basis: def2TZVP (5D, 7F) There are 522 symmetry adapted cartesian basis functions of A symmetry. There are 457 symmetry adapted basis functions of A symmetry. 457 basis functions, 745 primitive gaussians, 522 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 872.4724472230 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14139 LenP2D= 33055. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 7.52D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Initial guess from the checkpoint file: "4-thionium_3cf3_3_1_m062x.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.998577 -0.052958 0.006182 0.000599 Ang= -6.11 deg. ExpMin= 9.52D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -1045.23722658 A.U. after 18 cycles NFock= 18 Conv=0.88D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14139 LenP2D= 33055. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000488421 -0.000119767 -0.000082349 2 6 0.000137077 -0.000376667 0.000188676 3 6 0.000780712 0.000838415 -0.000136332 4 6 -0.000076317 -0.000093383 0.000102575 5 6 -0.000392796 -0.000132009 -0.000273498 6 6 0.000514063 0.000080260 0.000001885 7 6 0.000465129 0.000073735 0.000440934 8 16 -0.000021987 -0.000143055 -0.000283152 9 6 0.000017760 0.000164442 0.000222279 10 1 -0.000122462 0.000161144 0.000081558 11 6 0.000181200 -0.000303781 -0.000135267 12 1 -0.000019610 0.000063167 0.000013817 13 1 -0.000080915 -0.000019780 -0.000033497 14 1 -0.000083936 -0.000044830 -0.000131279 15 1 -0.000052468 0.000015198 -0.000006444 16 1 -0.000121619 -0.000008822 -0.000052236 17 1 0.000091377 -0.000029819 -0.000080456 18 1 -0.000128243 0.000057030 -0.000006496 19 9 -0.000113270 -0.000016625 0.000127813 20 9 -0.000257136 0.000035103 0.000045695 21 9 -0.000228138 -0.000199954 -0.000004224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000838415 RMS 0.000232321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000968974 RMS 0.000175642 Search for a local minimum. Step number 27 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 14 15 16 17 18 19 20 25 26 27 DE= 1.91D-04 DEPred=-2.96D-04 R=-6.46D-01 Trust test=-6.46D-01 RLast= 1.28D+00 DXMaxT set to 3.08D-01 ITU= -1 1 -1 1 1 1 1 -1 -1 -1 1 1 -1 1 -1 1 1 0 1 1 ITU= 1 1 -1 1 1 1 0 Eigenvalues --- 0.00000 0.00054 0.00849 0.01037 0.01676 Eigenvalues --- 0.01753 0.01990 0.02035 0.02082 0.02122 Eigenvalues --- 0.02143 0.02180 0.02766 0.04032 0.09825 Eigenvalues --- 0.10420 0.11113 0.12051 0.12687 0.14248 Eigenvalues --- 0.15457 0.15999 0.16005 0.16025 0.16087 Eigenvalues --- 0.16705 0.17675 0.21489 0.22013 0.23372 Eigenvalues --- 0.23984 0.24351 0.25174 0.26168 0.26546 Eigenvalues --- 0.28892 0.32441 0.34401 0.34623 0.34639 Eigenvalues --- 0.35165 0.35324 0.35499 0.35673 0.35774 Eigenvalues --- 0.35902 0.37713 0.40419 0.41231 0.42452 Eigenvalues --- 0.44701 0.45307 0.45788 0.48339 0.57710 Eigenvalues --- 0.59212 0.61167 Eigenvalue 1 is 2.68D-07 Eigenvector: D24 D21 D26 D25 D23 1 0.40968 0.39933 0.39742 0.39643 0.38707 D22 D38 D39 D37 A9 1 0.38608 -0.13882 -0.13691 -0.13579 0.02444 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.44094801D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.35456 0.00000 0.00000 0.00000 0.60377 En-DIIS coefs: 0.04167 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.08982274 RMS(Int)= 0.07537336 Iteration 2 RMS(Cart)= 0.08309809 RMS(Int)= 0.02540900 Iteration 3 RMS(Cart)= 0.04078449 RMS(Int)= 0.00176427 Iteration 4 RMS(Cart)= 0.00187401 RMS(Int)= 0.00014627 Iteration 5 RMS(Cart)= 0.00000319 RMS(Int)= 0.00014625 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65751 -0.00001 0.00371 0.00226 0.00596 2.66348 R2 2.66968 -0.00013 -0.00375 -0.00111 -0.00490 2.66479 R3 2.67857 0.00031 0.00197 -0.00161 0.00037 2.67894 R4 2.60820 -0.00001 -0.00592 -0.00244 -0.00832 2.59987 R5 2.04858 -0.00010 -0.00187 0.00132 -0.00055 2.04802 R6 2.62289 0.00012 0.00684 0.00040 0.00727 2.63017 R7 2.85884 -0.00000 0.00034 -0.00336 -0.00302 2.85582 R8 2.64299 -0.00027 -0.00590 -0.00086 -0.00676 2.63623 R9 2.04567 0.00012 0.00157 0.00038 0.00194 2.04762 R10 2.59384 0.00029 0.00455 0.00045 0.00496 2.59880 R11 2.04271 0.00000 -0.00003 -0.00007 -0.00010 2.04260 R12 2.04720 -0.00005 -0.00032 0.00079 0.00047 2.04767 R13 3.11267 -0.00021 -0.00105 -0.00072 -0.00177 3.11090 R14 2.05541 0.00004 -0.00007 -0.00053 -0.00060 2.05481 R15 3.41039 -0.00006 0.00032 -0.00062 -0.00030 3.41009 R16 2.05528 -0.00003 -0.00025 0.00039 0.00014 2.05542 R17 2.05386 0.00000 -0.00052 0.00091 0.00038 2.05424 R18 2.05421 -0.00000 0.00042 -0.00068 -0.00026 2.05395 R19 2.51906 -0.00004 -0.00189 -0.00129 -0.00319 2.51587 R20 2.52007 -0.00020 -0.00501 0.00103 -0.00398 2.51609 R21 2.50677 0.00028 0.00612 0.00072 0.00684 2.51361 A1 2.08993 0.00006 0.00252 -0.00231 0.00022 2.09015 A2 2.04745 -0.00000 -0.00127 0.00109 -0.00018 2.04726 A3 2.14581 -0.00005 -0.00125 0.00122 -0.00004 2.14577 A4 2.08968 -0.00006 -0.00245 -0.00028 -0.00265 2.08703 A5 2.09844 0.00007 0.00165 -0.00048 0.00112 2.09956 A6 2.09504 -0.00001 0.00081 0.00079 0.00155 2.09660 A7 2.09627 0.00001 0.00008 0.00255 0.00248 2.09874 A8 2.06827 0.00096 0.03569 -0.00527 0.03007 2.09834 A9 2.11828 -0.00097 -0.03572 0.00377 -0.03228 2.08600 A10 2.10530 0.00005 0.00242 -0.00197 0.00053 2.10584 A11 2.08449 -0.00002 -0.00147 -0.00154 -0.00306 2.08142 A12 2.09339 -0.00003 -0.00096 0.00355 0.00253 2.09592 A13 2.09424 -0.00006 -0.00274 -0.00025 -0.00297 2.09127 A14 2.08920 0.00002 0.00217 0.00208 0.00424 2.09344 A15 2.09974 0.00004 0.00057 -0.00183 -0.00127 2.09847 A16 2.09095 -0.00001 0.00017 0.00224 0.00238 2.09333 A17 2.09883 0.00008 0.00166 -0.00170 -0.00004 2.09880 A18 2.09339 -0.00007 -0.00182 -0.00053 -0.00234 2.09105 A19 2.19109 -0.00001 0.00014 0.00028 0.00042 2.19151 A20 2.05128 -0.00014 -0.00334 0.00211 -0.00123 2.05006 A21 2.04081 0.00015 0.00319 -0.00240 0.00080 2.04161 A22 1.80330 0.00014 0.00596 -0.00011 0.00585 1.80915 A23 1.84505 -0.00003 0.00244 0.00326 0.00570 1.85075 A24 1.91692 -0.00023 0.00076 0.00225 0.00302 1.91995 A25 1.91147 0.00019 -0.00407 -0.00086 -0.00493 1.90653 A26 1.91726 0.00009 0.00275 -0.00355 -0.00080 1.91646 A27 1.91737 0.00002 0.00198 -0.00179 0.00019 1.91756 A28 1.95272 -0.00005 -0.00357 0.00082 -0.00275 1.94997 A29 1.92717 -0.00012 0.00190 0.00078 0.00265 1.92982 A30 1.92864 0.00028 0.00977 0.00278 0.01253 1.94117 A31 1.94727 -0.00021 -0.01080 -0.00405 -0.01486 1.93242 A32 1.87618 0.00009 0.00676 0.00496 0.01169 1.88788 A33 1.88917 0.00007 -0.00548 -0.00366 -0.00916 1.88001 A34 1.89338 -0.00011 -0.00210 -0.00063 -0.00272 1.89065 D1 0.00037 -0.00001 -0.00182 -0.00286 -0.00457 -0.00421 D2 -3.13340 -0.00006 -0.00421 -0.00745 -0.01143 3.13835 D3 3.13965 0.00001 -0.00164 -0.00241 -0.00402 3.13562 D4 0.00588 -0.00004 -0.00403 -0.00700 -0.01088 -0.00500 D5 0.00160 -0.00001 -0.00126 0.00462 0.00332 0.00491 D6 3.14051 0.00001 -0.00043 0.00816 0.00769 -3.13499 D7 -3.13755 -0.00003 -0.00145 0.00414 0.00273 -3.13481 D8 0.00137 -0.00001 -0.00062 0.00768 0.00710 0.00847 D9 3.14028 0.00000 0.01382 -0.00356 0.01030 -3.13260 D10 -0.00038 -0.00002 0.00954 -0.00411 0.00547 0.00509 D11 -0.00371 0.00002 0.01401 -0.00310 0.01087 0.00717 D12 3.13882 -0.00001 0.00973 -0.00365 0.00604 -3.13832 D13 -0.00138 0.00002 0.00284 -0.00050 0.00228 0.00090 D14 3.11138 0.00012 0.00487 0.04067 0.04621 -3.12559 D15 3.13240 0.00007 0.00522 0.00408 0.00913 3.14153 D16 -0.03803 0.00017 0.00725 0.04525 0.05306 0.01503 D17 0.00045 -0.00001 -0.00081 0.00216 0.00130 0.00175 D18 -3.13586 -0.00001 -0.00096 -0.00750 -0.00861 3.13871 D19 -3.11146 -0.00015 -0.00394 -0.04006 -0.04337 3.12836 D20 0.03541 -0.00015 -0.00409 -0.04972 -0.05328 -0.01787 D21 -1.28533 -0.00022 -0.42226 -0.10606 -0.52830 -1.81363 D22 0.78808 -0.00001 -0.40625 -0.09767 -0.50388 0.28420 D23 2.89613 -0.00009 -0.40959 -0.09927 -0.50885 2.38728 D24 1.82704 -0.00010 -0.41969 -0.06437 -0.48409 1.34295 D25 -2.38273 0.00011 -0.40368 -0.05598 -0.45968 -2.84240 D26 -0.27468 0.00003 -0.40702 -0.05759 -0.46464 -0.73932 D27 0.00153 -0.00001 -0.00230 -0.00039 -0.00258 -0.00105 D28 -3.13786 -0.00003 -0.00340 -0.00238 -0.00579 3.13953 D29 3.13782 -0.00000 -0.00216 0.00930 0.00739 -3.13797 D30 -0.00157 -0.00003 -0.00326 0.00732 0.00418 0.00261 D31 -0.00253 0.00002 0.00329 -0.00299 0.00024 -0.00228 D32 -3.14145 -0.00000 0.00246 -0.00652 -0.00411 3.13762 D33 3.13685 0.00004 0.00440 -0.00098 0.00347 3.14032 D34 -0.00207 0.00002 0.00357 -0.00451 -0.00089 -0.00296 D35 -3.13939 0.00006 0.01769 -0.02582 -0.00813 3.13567 D36 0.00127 0.00008 0.02197 -0.02527 -0.00332 -0.00205 D37 -3.07723 0.00002 0.23180 -0.20156 0.03023 -3.04700 D38 -1.00981 -0.00000 0.23684 -0.20276 0.03409 -0.97572 D39 1.14120 -0.00008 0.23020 -0.20082 0.02938 1.17058 Item Value Threshold Converged? Maximum Force 0.000969 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 1.140288 0.001800 NO RMS Displacement 0.205238 0.001200 NO Predicted change in Energy=-1.785250D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.243418 -0.426324 0.369005 2 6 0 -0.182721 -0.204542 -0.956050 3 6 0 -1.516290 -0.329326 -1.270420 4 6 0 -2.439550 -0.671301 -0.286643 5 6 0 -2.029320 -0.889978 1.028655 6 6 0 -0.700054 -0.768470 1.359614 7 6 0 1.628898 -0.292033 0.637509 8 16 0 2.346409 -0.515593 2.102171 9 6 0 4.093776 -0.209052 1.771836 10 1 0 0.534486 0.061774 -1.723671 11 6 0 -1.986408 -0.115120 -2.690607 12 1 0 -2.756390 -1.153178 1.783929 13 1 0 -0.382150 -0.934751 2.382077 14 1 0 2.276683 -0.021748 -0.192954 15 1 0 4.619549 -0.442029 2.695054 16 1 0 4.441685 -0.861627 0.975093 17 1 0 4.232439 0.839696 1.522323 18 1 0 -3.486263 -0.762583 -0.551492 19 9 0 -2.578536 1.070946 -2.813475 20 9 0 -0.968361 -0.161624 -3.547456 21 9 0 -2.869598 -1.046538 -3.039496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409451 0.000000 3 C 2.407010 1.375793 0.000000 4 C 2.772762 2.399843 1.391824 0.000000 5 C 2.411525 2.796213 2.421421 1.395034 0.000000 6 C 1.410145 2.438842 2.788578 2.396967 1.375226 7 C 1.417632 2.414342 3.678830 4.189292 3.727344 8 S 2.726610 3.980699 5.131229 5.351269 4.521018 9 C 4.103705 5.072456 6.382995 6.865520 6.205504 10 H 2.168468 1.083767 2.136370 3.383391 3.879979 11 C 3.798710 2.503991 1.511233 2.508728 3.799363 12 H 3.395464 3.877005 3.397886 2.149387 1.080899 13 H 2.168477 3.422874 3.872150 3.379995 2.132352 14 H 2.147939 2.581549 3.955019 4.761675 4.559365 15 H 4.955933 6.037281 7.306587 7.666418 6.869134 16 H 4.264068 5.054325 6.389299 6.998542 6.471289 17 H 4.341110 5.169758 6.497223 7.076080 6.514991 18 H 3.856282 3.374681 2.141346 1.083553 2.153086 19 F 4.509260 3.288895 2.338835 3.072397 4.348429 20 F 4.108180 2.708220 2.348029 3.613456 4.753622 21 F 4.657619 3.502715 2.339971 2.811395 4.156974 6 7 8 9 10 6 C 0.000000 7 C 2.484440 0.000000 8 S 3.145834 1.646219 0.000000 9 C 4.843932 2.714629 1.804544 0.000000 10 H 3.423455 2.626421 4.272410 4.996045 0.000000 11 C 4.299519 4.917122 6.473361 7.542603 2.705765 12 H 2.134610 4.613740 5.152315 6.914933 4.960769 13 H 1.083578 2.738780 2.774721 4.575254 4.323245 14 H 3.439334 1.087358 2.348690 2.682781 2.320629 15 H 5.494374 3.633179 2.350338 1.087680 6.038766 16 H 5.156938 2.889666 2.404209 1.087057 4.837582 17 H 5.190583 2.973573 2.393771 1.086902 4.981616 18 H 3.378657 5.272572 6.412722 7.947405 4.268488 19 F 4.932223 5.609768 7.136930 8.196537 3.449204 20 F 4.951725 4.927138 6.559823 7.343184 2.373741 21 F 4.912882 5.858848 7.343389 8.505226 3.814123 11 12 13 14 15 11 C 0.000000 12 H 4.657457 0.000000 13 H 5.383081 2.458151 0.000000 14 H 4.941753 5.524493 3.812316 0.000000 15 H 8.529413 7.465947 5.035646 3.742493 0.000000 16 H 7.437406 7.249241 5.025369 2.599416 1.779316 17 H 7.571955 7.272119 5.018194 2.740300 1.779879 18 H 2.691577 2.477796 4.274458 5.821420 8.737678 19 F 1.331340 5.110234 5.986710 5.624434 9.189419 20 F 1.331455 5.709982 6.008388 4.669321 8.382858 21 F 1.330145 4.825932 5.966016 5.969689 9.451869 16 17 18 19 20 16 H 0.000000 17 H 1.799372 0.000000 18 H 8.074196 8.151464 0.000000 19 F 8.208020 8.077253 3.049978 0.000000 20 F 7.086046 7.331686 3.959391 2.156530 0.000000 21 F 8.343019 8.649104 2.578967 2.149311 2.157729 21 21 F 0.000000 Stoichiometry C9H8F3S(1+) Framework group C1[X(C9H8F3S)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.909075 0.257652 0.011855 2 6 0 0.295864 -0.473540 0.017550 3 6 0 1.497170 0.196997 0.010392 4 6 0 1.523374 1.588525 -0.001308 5 6 0 0.336909 2.322290 -0.003838 6 6 0 -0.872292 1.667296 0.004045 7 6 0 -2.118456 -0.481995 0.012133 8 16 0 -3.633905 0.160754 -0.005941 9 6 0 -4.710848 -1.287201 -0.006823 10 1 0 0.277788 -1.557118 0.026599 11 6 0 2.797806 -0.572384 -0.004533 12 1 0 0.370656 3.402639 -0.011032 13 1 0 -1.793733 2.237459 0.005811 14 1 0 -2.042816 -1.566678 0.021631 15 1 0 -5.724257 -0.907941 -0.117329 16 1 0 -4.465524 -1.932618 -0.846434 17 1 0 -4.612510 -1.807206 0.942534 18 1 0 2.478508 2.100187 -0.004098 19 9 0 3.363444 -0.558381 1.200590 20 9 0 2.603010 -1.841483 -0.356974 21 9 0 3.657063 -0.027541 -0.861335 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6369593 0.3077876 0.2717653 Standard basis: def2TZVP (5D, 7F) There are 522 symmetry adapted cartesian basis functions of A symmetry. There are 457 symmetry adapted basis functions of A symmetry. 457 basis functions, 745 primitive gaussians, 522 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 872.2277183154 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14122 LenP2D= 33036. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 7.44D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Initial guess from the checkpoint file: "4-thionium_3cf3_3_1_m062x.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.998703 0.050470 -0.006772 -0.000395 Ang= 5.84 deg. ExpMin= 9.52D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -1045.23734432 A.U. after 18 cycles NFock= 18 Conv=0.82D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14122 LenP2D= 33036. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000383071 0.001019111 -0.000537006 2 6 0.001353275 0.000533498 0.000911815 3 6 0.000981556 -0.002771249 -0.000732631 4 6 -0.000040775 0.001219876 -0.000234077 5 6 0.000027741 0.000571793 0.000240051 6 6 0.000051791 -0.000253403 0.000608593 7 6 0.000308514 0.000030014 -0.000167967 8 16 0.000176102 -0.000907829 0.001116071 9 6 0.000038929 0.000715677 -0.000760190 10 1 -0.000272689 -0.000751130 0.000314373 11 6 -0.001785647 0.000872994 -0.000113771 12 1 -0.000122063 -0.000014630 -0.000105083 13 1 -0.000059753 -0.000284080 -0.000196957 14 1 0.000114674 -0.000061146 -0.000306698 15 1 -0.000599428 -0.000018329 0.000154853 16 1 -0.000389410 -0.000080753 0.000054952 17 1 0.000431616 0.000140491 -0.000054616 18 1 0.000054655 -0.000725358 0.000082345 19 9 0.000139431 0.000726764 -0.000462231 20 9 -0.000271749 0.000403376 0.000187787 21 9 0.000246303 -0.000365688 0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.002771249 RMS 0.000651778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001653284 RMS 0.000441814 Search for a local minimum. Step number 28 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 21 22 24 26 27 28 DE= -1.18D-04 DEPred=-1.79D-04 R= 6.60D-01 TightC=F SS= 1.41D+00 RLast= 1.21D+00 DXNew= 5.1793D-01 3.6376D+00 Trust test= 6.60D-01 RLast= 1.21D+00 DXMaxT set to 5.18D-01 ITU= 1 -1 1 -1 1 1 1 1 -1 -1 -1 1 1 -1 1 -1 1 1 0 1 ITU= 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00000 0.00037 0.01001 0.01578 0.01705 Eigenvalues --- 0.01970 0.02011 0.02050 0.02120 0.02142 Eigenvalues --- 0.02176 0.02380 0.03461 0.04047 0.09809 Eigenvalues --- 0.10419 0.11318 0.12021 0.12599 0.14650 Eigenvalues --- 0.15887 0.16004 0.16017 0.16033 0.16574 Eigenvalues --- 0.16672 0.17439 0.21489 0.22055 0.23554 Eigenvalues --- 0.23918 0.24357 0.25180 0.25878 0.26684 Eigenvalues --- 0.28955 0.33611 0.34318 0.34566 0.34647 Eigenvalues --- 0.34902 0.35356 0.35629 0.35691 0.35719 Eigenvalues --- 0.36564 0.37507 0.39595 0.41335 0.42177 Eigenvalues --- 0.44880 0.45743 0.45872 0.50440 0.57431 Eigenvalues --- 0.59420 0.60363 Eigenvalue 1 is 6.88D-07 Eigenvector: D21 D23 D24 D22 D26 1 -0.42529 -0.41008 -0.40973 -0.40637 -0.39452 D25 D37 D39 D38 A9 1 -0.39081 -0.04245 -0.04222 -0.04019 -0.02816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.38816278D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 8 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.36024 0.00000 0.02483 0.00000 0.61493 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05617655 RMS(Int)= 0.00390728 Iteration 2 RMS(Cart)= 0.00411187 RMS(Int)= 0.00001577 Iteration 3 RMS(Cart)= 0.00001699 RMS(Int)= 0.00001034 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66348 -0.00026 -0.00059 0.00000 -0.00059 2.66289 R2 2.66479 0.00028 0.00027 0.00000 0.00028 2.66506 R3 2.67894 0.00006 0.00077 0.00000 0.00077 2.67971 R4 2.59987 0.00110 0.00055 0.00000 0.00054 2.60042 R5 2.04802 -0.00059 -0.00086 0.00000 -0.00086 2.04716 R6 2.63017 -0.00008 0.00054 0.00000 0.00053 2.63070 R7 2.85582 0.00112 0.00161 0.00000 0.00161 2.85742 R8 2.63623 0.00006 -0.00010 0.00000 -0.00010 2.63613 R9 2.04762 -0.00001 0.00001 0.00000 0.00001 2.04763 R10 2.59880 -0.00009 0.00016 0.00000 0.00016 2.59896 R11 2.04260 0.00001 0.00003 0.00000 0.00003 2.04263 R12 2.04767 -0.00016 -0.00038 0.00000 -0.00038 2.04729 R13 3.11090 0.00034 0.00045 0.00000 0.00045 3.11135 R14 2.05481 0.00029 0.00017 0.00000 0.00017 2.05498 R15 3.41009 -0.00027 0.00034 0.00000 0.00034 3.41043 R16 2.05542 -0.00015 -0.00017 0.00000 -0.00017 2.05525 R17 2.05424 -0.00012 -0.00059 0.00000 -0.00059 2.05366 R18 2.05395 0.00020 0.00050 0.00000 0.00050 2.05444 R19 2.51587 0.00063 0.00041 0.00000 0.00041 2.51628 R20 2.51609 -0.00034 -0.00077 0.00000 -0.00077 2.51532 R21 2.51361 0.00009 0.00013 0.00000 0.00013 2.51374 A1 2.09015 0.00025 0.00130 0.00000 0.00130 2.09145 A2 2.04726 -0.00006 -0.00072 0.00000 -0.00072 2.04654 A3 2.14577 -0.00019 -0.00058 0.00000 -0.00058 2.14519 A4 2.08703 0.00002 -0.00013 0.00000 -0.00014 2.08689 A5 2.09956 -0.00005 0.00032 0.00000 0.00032 2.09988 A6 2.09660 0.00003 -0.00019 0.00000 -0.00018 2.09641 A7 2.09874 -0.00051 -0.00118 0.00000 -0.00116 2.09759 A8 2.09834 0.00165 0.00666 0.00000 0.00670 2.10505 A9 2.08600 -0.00114 -0.00550 0.00000 -0.00546 2.08054 A10 2.10584 0.00035 0.00119 0.00000 0.00118 2.10702 A11 2.08142 0.00006 0.00069 0.00000 0.00070 2.08212 A12 2.09592 -0.00041 -0.00187 0.00000 -0.00187 2.09405 A13 2.09127 0.00012 -0.00019 0.00000 -0.00019 2.09108 A14 2.09344 -0.00023 -0.00087 0.00000 -0.00086 2.09258 A15 2.09847 0.00011 0.00106 0.00000 0.00106 2.09953 A16 2.09333 -0.00023 -0.00099 0.00000 -0.00098 2.09235 A17 2.09880 0.00018 0.00068 0.00000 0.00068 2.09947 A18 2.09105 0.00005 0.00031 0.00000 0.00031 2.09137 A19 2.19151 0.00001 -0.00019 0.00000 -0.00019 2.19132 A20 2.05006 -0.00010 -0.00079 0.00000 -0.00079 2.04926 A21 2.04161 0.00009 0.00098 0.00000 0.00098 2.04259 A22 1.80915 -0.00164 0.00106 0.00000 0.00106 1.81021 A23 1.85075 -0.00099 -0.00087 0.00000 -0.00087 1.84988 A24 1.91995 -0.00056 -0.00003 0.00000 -0.00003 1.91991 A25 1.90653 0.00091 -0.00143 0.00000 -0.00142 1.90511 A26 1.91646 0.00041 0.00220 0.00000 0.00220 1.91866 A27 1.91756 0.00008 0.00099 0.00000 0.00099 1.91856 A28 1.94997 0.00009 -0.00088 0.00000 -0.00088 1.94909 A29 1.92982 0.00057 -0.00048 0.00000 -0.00048 1.92935 A30 1.94117 -0.00007 0.00001 0.00000 0.00001 1.94118 A31 1.93242 -0.00024 0.00053 0.00000 0.00053 1.93295 A32 1.88788 -0.00062 -0.00113 0.00000 -0.00113 1.88674 A33 1.88001 0.00032 0.00094 0.00000 0.00094 1.88095 A34 1.89065 0.00004 0.00013 0.00000 0.00013 1.89078 D1 -0.00421 0.00014 0.00145 0.00000 0.00145 -0.00275 D2 3.13835 0.00019 0.00377 0.00000 0.00379 -3.14105 D3 3.13562 0.00004 0.00146 0.00000 0.00146 3.13708 D4 -0.00500 0.00009 0.00378 0.00000 0.00379 -0.00121 D5 0.00491 -0.00015 -0.00193 0.00000 -0.00193 0.00298 D6 -3.13499 -0.00022 -0.00337 0.00000 -0.00337 -3.13836 D7 -3.13481 -0.00005 -0.00194 0.00000 -0.00194 -3.13675 D8 0.00847 -0.00012 -0.00338 0.00000 -0.00338 0.00510 D9 -3.13260 -0.00002 0.00440 0.00000 0.00440 -3.12820 D10 0.00509 0.00009 0.00386 0.00000 0.00386 0.00895 D11 0.00717 -0.00012 0.00441 0.00000 0.00441 0.01157 D12 -3.13832 -0.00001 0.00387 0.00000 0.00386 -3.13446 D13 0.00090 -0.00006 -0.00018 0.00000 -0.00018 0.00072 D14 -3.12559 -0.00066 -0.02103 0.00000 -0.02099 3.13660 D15 3.14153 -0.00011 -0.00250 0.00000 -0.00251 3.13902 D16 0.01503 -0.00071 -0.02335 0.00000 -0.02332 -0.00829 D17 0.00175 0.00000 -0.00063 0.00000 -0.00064 0.00111 D18 3.13871 0.00018 0.00420 0.00000 0.00418 -3.14029 D19 3.12836 0.00062 0.01994 0.00000 0.01998 -3.13484 D20 -0.01787 0.00080 0.02478 0.00000 0.02481 0.00694 D21 -1.81363 0.00056 -0.01683 0.00000 -0.01683 -1.83046 D22 0.28420 0.00011 -0.01857 0.00000 -0.01857 0.26563 D23 2.38728 -0.00005 -0.01804 0.00000 -0.01804 2.36924 D24 1.34295 -0.00005 -0.03748 0.00000 -0.03748 1.30547 D25 -2.84240 -0.00049 -0.03922 0.00000 -0.03922 -2.88162 D26 -0.73932 -0.00065 -0.03869 0.00000 -0.03869 -0.77801 D27 -0.00105 -0.00002 0.00015 0.00000 0.00016 -0.00089 D28 3.13953 0.00011 0.00101 0.00000 0.00101 3.14054 D29 -3.13797 -0.00020 -0.00472 0.00000 -0.00470 3.14051 D30 0.00261 -0.00007 -0.00386 0.00000 -0.00385 -0.00124 D31 -0.00228 0.00009 0.00113 0.00000 0.00113 -0.00116 D32 3.13762 0.00016 0.00256 0.00000 0.00256 3.14018 D33 3.14032 -0.00003 0.00027 0.00000 0.00027 3.14059 D34 -0.00296 0.00004 0.00170 0.00000 0.00171 -0.00125 D35 3.13567 0.00045 0.01502 0.00000 0.01502 -3.13250 D36 -0.00205 0.00034 0.01557 0.00000 0.01557 0.01352 D37 -3.04700 0.00009 0.15897 0.00000 0.15897 -2.88803 D38 -0.97572 -0.00027 0.16107 0.00000 0.16107 -0.81465 D39 1.17058 0.00008 0.15901 0.00000 0.15901 1.32959 Item Value Threshold Converged? Maximum Force 0.001653 0.000450 NO RMS Force 0.000442 0.000300 NO Maximum Displacement 0.305168 0.001800 NO RMS Displacement 0.056721 0.001200 NO Predicted change in Energy=-2.819005D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.245643 -0.432025 0.366854 2 6 0 -0.176337 -0.228220 -0.962084 3 6 0 -1.510718 -0.346891 -1.276638 4 6 0 -2.437282 -0.665394 -0.287702 5 6 0 -2.030800 -0.867087 1.031411 6 6 0 -0.700844 -0.751914 1.362219 7 6 0 1.632105 -0.303058 0.635045 8 16 0 2.346914 -0.514129 2.103145 9 6 0 4.093580 -0.196899 1.778267 10 1 0 0.544079 0.017331 -1.732973 11 6 0 -1.990247 -0.126893 -2.693693 12 1 0 -2.761758 -1.112904 1.788808 13 1 0 -0.385038 -0.907207 2.386846 14 1 0 2.281621 -0.046828 -0.198636 15 1 0 4.632829 -0.575296 2.643645 16 1 0 4.407979 -0.728736 0.884218 17 1 0 4.249946 0.874808 1.683811 18 1 0 -3.484266 -0.756433 -0.551593 19 9 0 -2.598800 1.052385 -2.803275 20 9 0 -0.975544 -0.150267 -3.554810 21 9 0 -2.861360 -1.067742 -3.047865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409141 0.000000 3 C 2.406889 1.376081 0.000000 4 C 2.771460 2.399538 1.392106 0.000000 5 C 2.411040 2.796642 2.422432 1.394978 0.000000 6 C 1.410291 2.439621 2.789894 2.396861 1.375312 7 C 1.418039 2.413894 3.678830 4.188396 3.727213 8 S 2.727047 3.980473 5.131493 5.350473 4.520794 9 C 4.105361 5.073726 6.384599 6.865849 6.206044 10 H 2.168007 1.083312 2.136139 3.382815 3.879951 11 C 3.802533 2.509782 1.512082 2.505717 3.798148 12 H 3.395588 3.877432 3.398358 2.148824 1.080915 13 H 2.168854 3.423435 3.873270 3.379850 2.132451 14 H 2.147873 2.580177 3.953980 4.760105 4.558817 15 H 4.944866 6.020783 7.291362 7.654239 6.862099 16 H 4.204847 4.967424 6.312374 6.945142 6.441947 17 H 4.413233 5.273463 6.591059 7.139895 6.550389 18 H 3.854998 3.374894 2.142034 1.083560 2.151908 19 F 4.510437 3.301252 2.339342 3.050403 4.325715 20 F 4.117054 2.714229 2.348433 3.616079 4.760338 21 F 4.660248 3.502089 2.341176 2.821388 4.167803 6 7 8 9 10 6 C 0.000000 7 C 2.484534 0.000000 8 S 3.145527 1.646457 0.000000 9 C 4.844342 2.716079 1.804723 0.000000 10 H 3.423710 2.625634 4.271822 4.997365 0.000000 11 C 4.301585 4.922699 6.478470 7.550913 2.714147 12 H 2.135336 4.614440 5.153239 6.916274 4.960739 13 H 1.083378 2.739101 2.774627 4.575252 4.323301 14 H 3.439261 1.087450 2.349645 2.685864 2.318913 15 H 5.488289 3.621178 2.349743 1.087591 6.018627 16 H 5.131188 2.819355 2.404127 1.086747 4.726100 17 H 5.221108 3.056201 2.393014 1.087165 5.113035 18 H 3.377889 5.271709 6.411630 7.947646 4.268716 19 F 4.920272 5.617814 7.140519 8.206046 3.477726 20 F 4.961312 4.937415 6.571421 7.357983 2.378326 21 F 4.921018 5.860017 7.346122 8.510060 3.808325 11 12 13 14 15 11 C 0.000000 12 H 4.654059 0.000000 13 H 5.384929 2.459422 0.000000 14 H 4.947785 5.524683 3.812615 0.000000 15 H 8.517827 7.463222 5.035385 3.726395 0.000000 16 H 7.355335 7.236781 5.026206 2.481727 1.780361 17 H 7.688040 7.288760 5.015268 2.875295 1.780641 18 H 2.686449 2.475190 4.273449 5.820100 8.725227 19 F 1.331556 5.079592 5.973114 5.640117 9.198628 20 F 1.331049 5.715898 6.018715 4.678004 8.369907 21 F 1.330216 4.837909 5.974448 5.967464 9.423304 16 17 18 19 20 16 H 0.000000 17 H 1.798798 0.000000 18 H 8.021836 8.214378 0.000000 19 F 8.115722 8.189676 3.020918 0.000000 20 F 7.001565 7.469918 3.959853 2.155490 0.000000 21 F 8.271607 8.759734 2.591583 2.150280 2.157558 21 21 F 0.000000 Stoichiometry C9H8F3S(1+) Framework group C1[X(C9H8F3S)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.910410 0.255732 0.003999 2 6 0 0.293188 -0.477080 -0.000322 3 6 0 1.495622 0.192048 -0.004577 4 6 0 1.522057 1.583903 -0.003743 5 6 0 0.336633 2.319222 0.002729 6 6 0 -0.873388 1.665533 0.007295 7 6 0 -2.120697 -0.483213 0.002592 8 16 0 -3.635774 0.161130 -0.010992 9 6 0 -4.715862 -1.284557 0.009623 10 1 0 0.273877 -1.560216 -0.003385 11 6 0 2.801222 -0.570709 -0.002766 12 1 0 0.372765 3.399532 0.004283 13 1 0 -1.794178 2.236334 0.013648 14 1 0 -2.045000 -1.568016 0.006913 15 1 0 -5.705405 -0.923125 -0.260608 16 1 0 -4.375383 -2.013416 -0.721032 17 1 0 -4.735017 -1.701243 1.013582 18 1 0 2.476912 2.096087 -0.008368 19 9 0 3.367541 -0.524788 1.201483 20 9 0 2.612911 -1.848922 -0.322767 21 9 0 3.656619 -0.042877 -0.874065 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6406162 0.3072545 0.2714527 Standard basis: def2TZVP (5D, 7F) There are 522 symmetry adapted cartesian basis functions of A symmetry. There are 457 symmetry adapted basis functions of A symmetry. 457 basis functions, 745 primitive gaussians, 522 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 872.0391930776 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14121 LenP2D= 33034. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 7.46D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Initial guess from the checkpoint file: "4-thionium_3cf3_3_1_m062x.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003992 0.000208 -0.000151 Ang= 0.46 deg. ExpMin= 9.52D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -1045.23741760 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14121 LenP2D= 33034. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041091 0.000435400 -0.000146897 2 6 0.000630167 0.000232316 0.000250780 3 6 -0.000080426 -0.001276847 -0.000166653 4 6 0.000097060 0.000600480 -0.000173938 5 6 0.000100947 0.000266303 0.000099932 6 6 -0.000081892 -0.000121214 0.000193180 7 6 0.000103223 0.000073419 -0.000085071 8 16 0.000124654 -0.000511528 0.000556714 9 6 -0.000213998 0.000429268 -0.000519012 10 1 -0.000109880 -0.000322956 0.000146601 11 6 -0.000747705 0.000320700 -0.000079443 12 1 -0.000035716 -0.000033394 -0.000041418 13 1 -0.000015501 -0.000094873 -0.000054128 14 1 0.000083481 -0.000029614 -0.000124543 15 1 -0.000302051 -0.000021092 0.000083579 16 1 -0.000071892 -0.000113524 0.000072041 17 1 0.000210987 0.000072442 -0.000013528 18 1 -0.000003998 -0.000291049 0.000013218 19 9 -0.000001221 0.000308011 -0.000117267 20 9 0.000093184 0.000201363 -0.000028409 21 9 0.000179486 -0.000123612 0.000134264 ------------------------------------------------------------------- Cartesian Forces: Max 0.001276847 RMS 0.000292172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001032430 RMS 0.000197924 Search for a local minimum. Step number 29 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 21 22 23 24 26 28 29 DE= -7.33D-05 DEPred=-2.82D-05 R= 2.60D+00 TightC=F SS= 1.41D+00 RLast= 2.91D-01 DXNew= 8.7105D-01 8.7297D-01 Trust test= 2.60D+00 RLast= 2.91D-01 DXMaxT set to 8.71D-01 ITU= 1 1 -1 1 -1 1 1 1 1 -1 -1 -1 1 1 -1 1 -1 1 1 0 ITU= 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00000 0.00029 0.00991 0.01377 0.01694 Eigenvalues --- 0.01827 0.01973 0.02051 0.02118 0.02128 Eigenvalues --- 0.02144 0.02182 0.02929 0.04047 0.09779 Eigenvalues --- 0.10415 0.11267 0.12026 0.12122 0.14589 Eigenvalues --- 0.15987 0.16003 0.16027 0.16034 0.16345 Eigenvalues --- 0.16904 0.20381 0.21767 0.22089 0.23453 Eigenvalues --- 0.23941 0.24342 0.25132 0.25922 0.26652 Eigenvalues --- 0.29038 0.31703 0.34187 0.34434 0.34645 Eigenvalues --- 0.34723 0.35371 0.35541 0.35670 0.35754 Eigenvalues --- 0.35874 0.37691 0.37899 0.41133 0.42305 Eigenvalues --- 0.44558 0.45436 0.45944 0.49208 0.57338 Eigenvalues --- 0.59250 0.60012 Eigenvalue 1 is 1.41D-06 Eigenvector: D21 D24 D23 D22 D26 1 -0.41800 -0.40701 -0.40286 -0.40038 -0.39187 D25 D37 D38 D39 D36 1 -0.38939 -0.09831 -0.09666 -0.09569 -0.02548 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.91543018D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52425 -0.21804 2.38537 -0.63811 -1.05348 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.11052169 RMS(Int)= 0.06254965 Iteration 2 RMS(Cart)= 0.08334020 RMS(Int)= 0.01351607 Iteration 3 RMS(Cart)= 0.02021694 RMS(Int)= 0.00042660 Iteration 4 RMS(Cart)= 0.00049660 RMS(Int)= 0.00002710 Iteration 5 RMS(Cart)= 0.00000031 RMS(Int)= 0.00002710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66289 -0.00008 -0.00476 -0.00068 -0.00544 2.65745 R2 2.66506 0.00012 0.00454 -0.00043 0.00411 2.66917 R3 2.67971 -0.00008 -0.00202 0.00167 -0.00036 2.67935 R4 2.60042 0.00056 0.00796 -0.00023 0.00773 2.60815 R5 2.04716 -0.00025 0.00109 0.00014 0.00122 2.04839 R6 2.63070 -0.00022 -0.00794 0.00074 -0.00719 2.62351 R7 2.85742 0.00034 0.00164 0.00030 0.00194 2.85936 R8 2.63613 0.00004 0.00661 -0.00037 0.00624 2.64237 R9 2.04763 0.00003 -0.00184 -0.00021 -0.00206 2.04558 R10 2.59896 -0.00009 -0.00528 0.00075 -0.00453 2.59443 R11 2.04263 0.00000 0.00005 0.00003 0.00009 2.04272 R12 2.04729 -0.00004 0.00005 -0.00027 -0.00022 2.04706 R13 3.11135 0.00008 0.00199 -0.00112 0.00087 3.11222 R14 2.05498 0.00014 0.00039 0.00021 0.00060 2.05558 R15 3.41043 -0.00024 0.00007 -0.00027 -0.00020 3.41023 R16 2.05525 -0.00007 0.00013 -0.00018 -0.00005 2.05520 R17 2.05366 -0.00003 0.00015 0.00005 0.00020 2.05386 R18 2.05444 0.00010 -0.00018 -0.00003 -0.00021 2.05423 R19 2.51628 0.00028 0.00269 -0.00012 0.00257 2.51885 R20 2.51532 0.00009 0.00502 -0.00076 0.00426 2.51958 R21 2.51374 -0.00007 -0.00699 0.00065 -0.00634 2.50741 A1 2.09145 0.00003 -0.00180 0.00064 -0.00117 2.09028 A2 2.04654 0.00003 0.00122 -0.00027 0.00095 2.04749 A3 2.14519 -0.00006 0.00058 -0.00036 0.00021 2.14541 A4 2.08689 -0.00001 0.00278 -0.00011 0.00269 2.08958 A5 2.09988 -0.00003 -0.00201 0.00071 -0.00131 2.09856 A6 2.09641 0.00004 -0.00081 -0.00058 -0.00140 2.09501 A7 2.09759 -0.00015 -0.00137 -0.00012 -0.00152 2.09606 A8 2.10505 0.00047 -0.03580 0.00041 -0.03545 2.06959 A9 2.08054 -0.00032 0.03668 -0.00028 0.03633 2.11687 A10 2.10702 0.00010 -0.00164 0.00008 -0.00154 2.10547 A11 2.08212 0.00002 0.00221 0.00011 0.00230 2.08442 A12 2.09405 -0.00013 -0.00058 -0.00020 -0.00079 2.09326 A13 2.09108 0.00008 0.00327 -0.00017 0.00310 2.09418 A14 2.09258 -0.00010 -0.00336 0.00014 -0.00322 2.08936 A15 2.09953 0.00002 0.00009 0.00003 0.00012 2.09965 A16 2.09235 -0.00006 -0.00123 -0.00031 -0.00155 2.09080 A17 2.09947 0.00005 -0.00095 0.00092 -0.00003 2.09944 A18 2.09137 0.00001 0.00218 -0.00061 0.00158 2.09294 A19 2.19132 -0.00002 -0.00002 -0.00026 -0.00028 2.19104 A20 2.04926 0.00000 0.00278 -0.00171 0.00107 2.05033 A21 2.04259 0.00002 -0.00276 0.00197 -0.00078 2.04181 A22 1.81021 -0.00103 -0.00765 0.00097 -0.00669 1.80352 A23 1.84988 -0.00056 -0.00523 0.00005 -0.00519 1.84469 A24 1.91991 -0.00012 -0.00187 -0.00276 -0.00463 1.91528 A25 1.90511 0.00045 0.00584 0.00165 0.00749 1.91260 A26 1.91866 0.00011 -0.00191 0.00116 -0.00076 1.91790 A27 1.91856 0.00003 -0.00168 0.00090 -0.00077 1.91778 A28 1.94909 0.00007 0.00437 -0.00095 0.00342 1.95252 A29 1.92935 0.00016 -0.00225 -0.00048 -0.00279 1.92655 A30 1.94118 -0.00004 -0.01140 -0.00092 -0.01234 1.92884 A31 1.93295 -0.00028 0.01325 0.00169 0.01492 1.94787 A32 1.88674 -0.00018 -0.01037 -0.00042 -0.01087 1.87587 A33 1.88095 0.00021 0.00770 0.00039 0.00804 1.88899 A34 1.89078 0.00014 0.00311 -0.00027 0.00288 1.89366 D1 -0.00275 0.00005 0.00273 0.00119 0.00393 0.00118 D2 -3.14105 0.00008 0.01036 -0.00149 0.00890 -3.13214 D3 3.13708 0.00001 0.00116 0.00091 0.00207 3.13915 D4 -0.00121 0.00004 0.00879 -0.00177 0.00704 0.00583 D5 0.00298 -0.00006 -0.00112 -0.00113 -0.00225 0.00073 D6 -3.13836 -0.00008 -0.00455 -0.00182 -0.00637 3.13846 D7 -3.13675 -0.00001 0.00054 -0.00083 -0.00028 -3.13704 D8 0.00510 -0.00004 -0.00289 -0.00152 -0.00440 0.00069 D9 -3.12820 -0.00001 -0.01408 0.00021 -0.01386 3.14113 D10 0.00895 0.00004 -0.00869 -0.00020 -0.00889 0.00006 D11 0.01157 -0.00005 -0.01570 -0.00007 -0.01578 -0.00421 D12 -3.13446 -0.00001 -0.01032 -0.00049 -0.01082 3.13791 D13 0.00072 -0.00002 -0.00147 -0.00094 -0.00243 -0.00170 D14 3.13660 -0.00027 -0.03456 -0.00088 -0.03534 3.10126 D15 3.13902 -0.00005 -0.00909 0.00173 -0.00739 3.13163 D16 -0.00829 -0.00031 -0.04219 0.00180 -0.04030 -0.04859 D17 0.00111 -0.00000 -0.00140 0.00064 -0.00076 0.00035 D18 -3.14029 0.00008 0.00555 0.00143 0.00696 -3.13333 D19 -3.13484 0.00024 0.03264 0.00057 0.03330 -3.10155 D20 0.00694 0.00032 0.03959 0.00136 0.04102 0.04796 D21 -1.83046 0.00016 0.46898 0.00076 0.46974 -1.36072 D22 0.26563 0.00001 0.44705 -0.00069 0.44641 0.71205 D23 2.36924 -0.00003 0.45228 -0.00050 0.45175 2.82099 D24 1.30547 -0.00009 0.43548 0.00083 0.43629 1.74176 D25 -2.88162 -0.00024 0.41354 -0.00062 0.41296 -2.46866 D26 -0.77801 -0.00028 0.41878 -0.00044 0.41830 -0.35971 D27 -0.00089 -0.00000 0.00302 -0.00057 0.00246 0.00157 D28 3.14054 0.00006 0.00693 -0.00176 0.00517 -3.13748 D29 3.14051 -0.00008 -0.00396 -0.00137 -0.00530 3.13521 D30 -0.00124 -0.00002 -0.00006 -0.00255 -0.00260 -0.00384 D31 -0.00116 0.00003 -0.00173 0.00082 -0.00093 -0.00208 D32 3.14018 0.00006 0.00169 0.00150 0.00318 -3.13983 D33 3.14059 -0.00003 -0.00566 0.00201 -0.00364 3.13695 D34 -0.00125 -0.00000 -0.00224 0.00269 0.00046 -0.00079 D35 -3.13250 0.00020 -0.00783 0.00229 -0.00554 -3.13804 D36 0.01352 0.00015 -0.01319 0.00271 -0.01049 0.00303 D37 -2.88803 -0.00001 -0.18549 0.00025 -0.18525 -3.07328 D38 -0.81465 -0.00026 -0.19171 0.00020 -0.19149 -1.00615 D39 1.32959 0.00003 -0.18361 -0.00169 -0.18531 1.14428 Item Value Threshold Converged? Maximum Force 0.001032 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 1.013242 0.001800 NO RMS Displacement 0.193803 0.001200 NO Predicted change in Energy=-2.091366D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.237214 -0.450965 0.368824 2 6 0 -0.194124 -0.230213 -0.951325 3 6 0 -1.529771 -0.374022 -1.267930 4 6 0 -2.442573 -0.737109 -0.286942 5 6 0 -2.023856 -0.960524 1.028334 6 6 0 -0.699115 -0.819435 1.360071 7 6 0 1.620472 -0.291998 0.636460 8 16 0 2.341713 -0.498433 2.102587 9 6 0 4.079006 -0.145416 1.765184 10 1 0 0.519170 0.044288 -1.719979 11 6 0 -1.973859 -0.078756 -2.683948 12 1 0 -2.746730 -1.246382 1.779474 13 1 0 -0.375732 -0.994398 2.379023 14 1 0 2.263146 -0.009295 -0.194372 15 1 0 4.605051 -0.339830 2.696996 16 1 0 4.444740 -0.811594 0.988202 17 1 0 4.191352 0.899780 1.488369 18 1 0 -3.486319 -0.854360 -0.548844 19 9 0 -2.062616 1.236993 -2.877839 20 9 0 -1.088172 -0.553816 -3.560061 21 9 0 -3.157297 -0.617915 -2.947283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406263 0.000000 3 C 2.409797 1.380171 0.000000 4 C 2.773656 2.398722 1.388300 0.000000 5 C 2.409781 2.792905 2.420936 1.398281 0.000000 6 C 1.412464 2.438186 2.791912 2.399807 1.372914 7 C 1.417851 2.411978 3.682046 4.190362 3.725804 8 S 2.727105 3.978541 5.134613 5.353149 4.519484 9 C 4.099090 5.064213 6.380472 6.862384 6.200989 10 H 2.165149 1.083960 2.139507 3.381730 3.876835 11 C 3.787717 2.488449 1.513110 2.529576 3.815894 12 H 3.395077 3.873714 3.395390 2.149871 1.080960 13 H 2.170697 3.421721 3.875170 3.383105 2.131155 14 H 2.148642 2.580690 3.958759 4.762570 4.558315 15 H 4.950832 6.029456 7.304646 7.663597 6.863825 16 H 4.268132 5.061504 6.401280 7.004757 6.470434 17 H 4.325864 5.144064 6.476960 7.059752 6.503935 18 H 3.856105 3.374922 2.139133 1.082472 2.153499 19 F 4.321949 3.058662 2.339038 3.279359 4.482050 20 F 4.147694 2.776607 2.341196 3.547013 4.700455 21 F 4.748383 3.593682 2.351287 2.757254 4.148204 6 7 8 9 10 6 C 0.000000 7 C 2.486421 0.000000 8 S 3.146587 1.646916 0.000000 9 C 4.842402 2.709223 1.804618 0.000000 10 H 3.423003 2.622740 4.269453 4.985457 0.000000 11 C 4.304378 4.897938 6.458422 7.512416 2.675737 12 H 2.133286 4.614086 5.153260 6.913971 4.957631 13 H 1.083260 2.741299 2.776131 4.576271 4.322214 14 H 3.442036 1.087765 2.349777 2.675020 2.317715 15 H 5.491044 3.627093 2.345459 1.087563 6.029232 16 H 5.157285 2.893128 2.400551 1.086855 4.845295 17 H 5.185444 2.958971 2.398630 1.087052 4.950787 18 H 3.378414 5.272619 6.412701 7.943014 4.268849 19 F 4.903867 5.315379 6.871278 7.822291 3.070635 20 F 4.942633 5.001609 6.620632 7.431336 2.515388 21 F 4.963523 5.981347 7.466898 8.648391 3.932072 11 12 13 14 15 11 C 0.000000 12 H 4.677907 0.000000 13 H 5.387586 2.458575 0.000000 14 H 4.914776 5.524972 3.815294 0.000000 15 H 8.503221 7.464072 5.033663 3.735476 0.000000 16 H 7.431026 7.247923 5.020433 2.607971 1.779954 17 H 7.508368 7.268270 5.023886 2.715882 1.780044 18 H 2.729060 2.474214 4.274081 5.822039 8.733298 19 F 1.332917 5.322192 5.954770 5.240844 8.833060 20 F 1.333303 5.633923 5.997866 4.780764 8.462230 21 F 1.326862 4.785996 6.020663 6.109839 9.601524 16 17 18 19 20 16 H 0.000000 17 H 1.800881 0.000000 18 H 8.078740 8.134733 0.000000 19 F 7.841471 7.634763 3.438737 0.000000 20 F 7.167026 7.448018 3.861200 2.149876 0.000000 21 F 8.562506 8.716711 2.432421 2.154955 2.158907 21 21 F 0.000000 Stoichiometry C9H8F3S(1+) Framework group C1[X(C9H8F3S)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900972 0.270241 -0.009918 2 6 0 0.306626 -0.450109 -0.029392 3 6 0 1.508369 0.228628 -0.031545 4 6 0 1.523901 1.616760 -0.016592 5 6 0 0.328863 2.342541 0.001183 6 6 0 -0.874904 1.682377 0.005842 7 6 0 -2.105122 -0.478305 -0.011682 8 16 0 -3.625543 0.154312 0.009502 9 6 0 -4.684474 -1.306941 0.002282 10 1 0 0.295540 -1.533808 -0.050420 11 6 0 2.791904 -0.571988 0.000911 12 1 0 0.358337 3.423071 0.008815 13 1 0 -1.800029 2.245802 0.017957 14 1 0 -2.021885 -1.562759 -0.027912 15 1 0 -5.703528 -0.931469 -0.055560 16 1 0 -4.464489 -1.915333 -0.871056 17 1 0 -4.546712 -1.861332 0.927136 18 1 0 2.472468 2.138176 -0.026238 19 9 0 3.034241 -1.010816 1.235969 20 9 0 2.696797 -1.639675 -0.791994 21 9 0 3.830499 0.153761 -0.393007 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6145147 0.3101399 0.2729633 Standard basis: def2TZVP (5D, 7F) There are 522 symmetry adapted cartesian basis functions of A symmetry. There are 457 symmetry adapted basis functions of A symmetry. 457 basis functions, 745 primitive gaussians, 522 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 872.4463499248 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14133 LenP2D= 33051. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 7.53D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Initial guess from the checkpoint file: "4-thionium_3cf3_3_1_m062x.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998910 -0.046310 0.005749 0.000445 Ang= -5.35 deg. ExpMin= 9.52D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -1045.23724051 A.U. after 18 cycles NFock= 18 Conv=0.87D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14133 LenP2D= 33051. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141555 -0.000328304 0.000181887 2 6 -0.000037945 -0.000326826 0.000088247 3 6 0.001053812 0.001227958 -0.000194245 4 6 -0.000038017 -0.000214343 -0.000073771 5 6 -0.000343721 -0.000175811 -0.000244250 6 6 0.000322737 0.000072366 -0.000078719 7 6 0.000127339 0.000046095 0.000162497 8 16 -0.000034370 -0.000006150 -0.000158118 9 6 -0.000015473 0.000017358 0.000112635 10 1 -0.000170659 0.000180714 0.000117414 11 6 0.000325677 -0.000379050 -0.000074721 12 1 -0.000015148 0.000032347 -0.000001556 13 1 -0.000037971 0.000048749 0.000014506 14 1 -0.000044486 -0.000024443 -0.000022319 15 1 0.000011844 0.000009783 -0.000020969 16 1 0.000018739 0.000019124 -0.000012503 17 1 0.000009404 -0.000028430 -0.000043490 18 1 -0.000279271 0.000161023 -0.000039079 19 9 -0.000386408 -0.000020013 0.000196533 20 9 -0.000278966 -0.000214231 -0.000154232 21 9 -0.000045562 -0.000097914 0.000244254 ------------------------------------------------------------------- Cartesian Forces: Max 0.001227958 RMS 0.000259751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001593610 RMS 0.000272682 Search for a local minimum. Step number 30 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 14 15 16 17 18 19 20 27 29 30 DE= 1.77D-04 DEPred=-2.09D-04 R=-8.47D-01 Trust test=-8.47D-01 RLast= 1.13D+00 DXMaxT set to 4.36D-01 ITU= -1 1 1 -1 1 -1 1 1 1 1 -1 -1 -1 1 1 -1 1 -1 1 1 ITU= 0 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00000 0.00027 0.00983 0.01312 0.01559 Eigenvalues --- 0.01694 0.01897 0.02034 0.02060 0.02134 Eigenvalues --- 0.02145 0.02186 0.02492 0.04052 0.06597 Eigenvalues --- 0.10014 0.10856 0.11266 0.12619 0.13746 Eigenvalues --- 0.15658 0.15939 0.16004 0.16016 0.16119 Eigenvalues --- 0.16477 0.17337 0.21276 0.22038 0.23525 Eigenvalues --- 0.23645 0.24360 0.25124 0.25908 0.26566 Eigenvalues --- 0.28684 0.29152 0.33539 0.34314 0.34607 Eigenvalues --- 0.34666 0.34827 0.35485 0.35562 0.35686 Eigenvalues --- 0.35729 0.37035 0.38020 0.41167 0.42184 Eigenvalues --- 0.44553 0.45069 0.45865 0.48927 0.57460 Eigenvalues --- 0.59190 0.59947 Eigenvalue 1 is 1.85D-07 Eigenvector: D21 D24 D23 D26 D22 1 0.39522 0.39512 0.38090 0.38080 0.37979 D25 D39 D38 D37 A9 1 0.37968 -0.19138 -0.19011 -0.18583 0.01659 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.21959735D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.09165218 RMS(Int)= 0.00936456 Iteration 2 RMS(Cart)= 0.01198102 RMS(Int)= 0.00016180 Iteration 3 RMS(Cart)= 0.00017823 RMS(Int)= 0.00009252 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65745 0.00019 0.00000 0.00215 0.00215 2.65960 R2 2.66917 -0.00009 0.00000 -0.00457 -0.00458 2.66459 R3 2.67935 0.00007 0.00000 0.00499 0.00499 2.68434 R4 2.60815 -0.00017 0.00000 -0.00437 -0.00436 2.60379 R5 2.04839 -0.00015 0.00000 -0.00196 -0.00196 2.04643 R6 2.62351 0.00007 0.00000 0.00606 0.00608 2.62958 R7 2.85936 -0.00022 0.00000 0.00104 0.00104 2.86040 R8 2.64237 -0.00028 0.00000 -0.00633 -0.00633 2.63603 R9 2.04558 0.00026 0.00000 0.00140 0.00140 2.04698 R10 2.59443 0.00021 0.00000 0.00537 0.00535 2.59978 R11 2.04272 -0.00000 0.00000 0.00002 0.00002 2.04274 R12 2.04706 -0.00001 0.00000 -0.00061 -0.00061 2.04645 R13 3.11222 -0.00011 0.00000 -0.00442 -0.00442 3.10780 R14 2.05558 -0.00002 0.00000 0.00037 0.00037 2.05595 R15 3.41023 0.00001 0.00000 -0.00143 -0.00143 3.40880 R16 2.05520 -0.00001 0.00000 -0.00052 -0.00052 2.05467 R17 2.05386 0.00000 0.00000 0.00047 0.00047 2.05433 R18 2.05423 -0.00002 0.00000 -0.00039 -0.00039 2.05385 R19 2.51885 -0.00002 0.00000 -0.00141 -0.00141 2.51744 R20 2.51958 -0.00001 0.00000 -0.00567 -0.00567 2.51391 R21 2.50741 0.00003 0.00000 0.00643 0.00643 2.51383 A1 2.09028 0.00003 0.00000 0.00266 0.00266 2.09294 A2 2.04749 -0.00003 0.00000 -0.00115 -0.00115 2.04634 A3 2.14541 0.00000 0.00000 -0.00150 -0.00151 2.14390 A4 2.08958 -0.00012 0.00000 -0.00229 -0.00227 2.08731 A5 2.09856 0.00011 0.00000 0.00201 0.00197 2.10054 A6 2.09501 0.00001 0.00000 0.00036 0.00032 2.09533 A7 2.09606 0.00008 0.00000 0.00006 0.00001 2.09608 A8 2.06959 0.00152 0.00000 0.03306 0.03295 2.10254 A9 2.11687 -0.00159 0.00000 -0.03226 -0.03238 2.08448 A10 2.10547 0.00008 0.00000 0.00192 0.00194 2.10742 A11 2.08442 -0.00006 0.00000 -0.00172 -0.00174 2.08269 A12 2.09326 -0.00002 0.00000 -0.00019 -0.00020 2.09306 A13 2.09418 -0.00009 0.00000 -0.00229 -0.00229 2.09188 A14 2.08936 0.00003 0.00000 0.00249 0.00249 2.09185 A15 2.09965 0.00006 0.00000 -0.00020 -0.00020 2.09945 A16 2.09080 0.00002 0.00000 -0.00004 -0.00006 2.09074 A17 2.09944 0.00002 0.00000 0.00365 0.00366 2.10310 A18 2.09294 -0.00004 0.00000 -0.00360 -0.00359 2.08935 A19 2.19104 0.00001 0.00000 -0.00056 -0.00056 2.19048 A20 2.05033 -0.00006 0.00000 -0.00658 -0.00658 2.04375 A21 2.04181 0.00004 0.00000 0.00715 0.00714 2.04895 A22 1.80352 0.00013 0.00000 0.00542 0.00542 1.80894 A23 1.84469 0.00003 0.00000 0.00024 0.00023 1.84493 A24 1.91528 0.00002 0.00000 -0.00826 -0.00826 1.90702 A25 1.91260 0.00001 0.00000 0.00718 0.00717 1.91978 A26 1.91790 -0.00001 0.00000 0.00284 0.00284 1.92073 A27 1.91778 0.00000 0.00000 0.00255 0.00253 1.92032 A28 1.95252 -0.00005 0.00000 -0.00427 -0.00427 1.94825 A29 1.92655 -0.00004 0.00000 0.00053 0.00050 1.92705 A30 1.92884 0.00058 0.00000 0.00856 0.00855 1.93739 A31 1.94787 -0.00070 0.00000 -0.00838 -0.00838 1.93949 A32 1.87587 0.00025 0.00000 0.00602 0.00598 1.88185 A33 1.88899 0.00002 0.00000 -0.00234 -0.00236 1.88662 A34 1.89366 -0.00009 0.00000 -0.00415 -0.00414 1.88952 D1 0.00118 -0.00004 0.00000 0.00027 0.00034 0.00151 D2 -3.13214 -0.00007 0.00000 -0.01195 -0.01181 3.13923 D3 3.13915 0.00001 0.00000 0.00066 0.00068 3.13983 D4 0.00583 -0.00002 0.00000 -0.01156 -0.01147 -0.00564 D5 0.00073 0.00002 0.00000 -0.00520 -0.00524 -0.00451 D6 3.13846 0.00006 0.00000 -0.00278 -0.00281 3.13565 D7 -3.13704 -0.00003 0.00000 -0.00562 -0.00560 3.14055 D8 0.00069 0.00000 0.00000 -0.00320 -0.00317 -0.00248 D9 3.14113 -0.00003 0.00000 0.00248 0.00250 -3.13956 D10 0.00006 -0.00003 0.00000 0.00014 0.00017 0.00023 D11 -0.00421 0.00002 0.00000 0.00289 0.00286 -0.00134 D12 3.13791 0.00002 0.00000 0.00055 0.00053 3.13844 D13 -0.00170 0.00004 0.00000 0.00268 0.00265 0.00094 D14 3.10126 0.00021 0.00000 0.02690 0.02735 3.12861 D15 3.13163 0.00007 0.00000 0.01488 0.01476 -3.13679 D16 -0.04859 0.00024 0.00000 0.03910 0.03946 -0.00913 D17 0.00035 -0.00002 0.00000 -0.00077 -0.00081 -0.00046 D18 -3.13333 -0.00004 0.00000 -0.00170 -0.00181 -3.13514 D19 -3.10155 -0.00026 0.00000 -0.02716 -0.02672 -3.12826 D20 0.04796 -0.00029 0.00000 -0.02808 -0.02773 0.02023 D21 -1.36072 -0.00051 0.00000 -0.23487 -0.23487 -1.59559 D22 0.71205 0.00014 0.00000 -0.22168 -0.22165 0.49039 D23 2.82099 -0.00004 0.00000 -0.22671 -0.22672 2.59427 D24 1.74176 -0.00030 0.00000 -0.20958 -0.20960 1.53216 D25 -2.46866 0.00035 0.00000 -0.19639 -0.19638 -2.66504 D26 -0.35971 0.00017 0.00000 -0.20142 -0.20145 -0.56116 D27 0.00157 -0.00000 0.00000 -0.00421 -0.00413 -0.00256 D28 -3.13748 -0.00003 0.00000 -0.00614 -0.00614 3.13956 D29 3.13521 0.00002 0.00000 -0.00329 -0.00313 3.13209 D30 -0.00384 -0.00001 0.00000 -0.00521 -0.00514 -0.00898 D31 -0.00208 0.00000 0.00000 0.00713 0.00708 0.00500 D32 -3.13983 -0.00003 0.00000 0.00470 0.00466 -3.13517 D33 3.13695 0.00003 0.00000 0.00907 0.00910 -3.13713 D34 -0.00079 -0.00001 0.00000 0.00664 0.00668 0.00589 D35 -3.13804 0.00002 0.00000 0.00198 0.00197 -3.13606 D36 0.00303 0.00002 0.00000 0.00430 0.00431 0.00734 D37 -3.07328 -0.00002 0.00000 -0.10279 -0.10278 3.10713 D38 -1.00615 -0.00000 0.00000 -0.10354 -0.10354 -1.10968 D39 1.14428 -0.00004 0.00000 -0.10959 -0.10961 1.03468 Item Value Threshold Converged? Maximum Force 0.001594 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.556571 0.001800 NO RMS Displacement 0.098786 0.001200 NO Predicted change in Energy=-1.560489D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.246011 -0.444413 0.364897 2 6 0 -0.179538 -0.215378 -0.956931 3 6 0 -1.514006 -0.345528 -1.274374 4 6 0 -2.433556 -0.700240 -0.292068 5 6 0 -2.021886 -0.928791 1.020989 6 6 0 -0.692448 -0.806356 1.353078 7 6 0 1.632700 -0.298495 0.636183 8 16 0 2.347808 -0.518893 2.100655 9 6 0 4.089721 -0.177767 1.779273 10 1 0 0.534839 0.065048 -1.720968 11 6 0 -1.995838 -0.087528 -2.685913 12 1 0 -2.748799 -1.201813 1.773022 13 1 0 -0.374586 -0.990166 2.371866 14 1 0 2.273948 -0.018856 -0.197042 15 1 0 4.591447 -0.279594 2.738489 16 1 0 4.475467 -0.912527 1.077041 17 1 0 4.206869 0.835363 1.403665 18 1 0 -3.478724 -0.804954 -0.556659 19 9 0 -2.357141 1.186828 -2.827888 20 9 0 -1.035338 -0.339466 -3.571166 21 9 0 -3.045249 -0.849874 -2.981149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407402 0.000000 3 C 2.407207 1.377866 0.000000 4 C 2.770764 2.399528 1.391516 0.000000 5 C 2.410070 2.795599 2.422154 1.394929 0.000000 6 C 1.410039 2.438949 2.791204 2.397754 1.375747 7 C 1.420491 2.414359 3.681603 4.190166 3.728451 8 S 2.726895 3.978496 5.131714 5.349716 4.519726 9 C 4.104347 5.070976 6.383938 6.864152 6.204094 10 H 2.166519 1.082924 2.136770 3.382128 3.878516 11 C 3.802722 2.510910 1.513660 2.509483 3.801252 12 H 3.394902 3.876442 3.397728 2.148383 1.080970 13 H 2.170464 3.423336 3.874133 3.379343 2.131252 14 H 2.146952 2.575974 3.951702 4.757511 4.556948 15 H 4.954182 6.035110 7.306434 7.662368 6.863486 16 H 4.314461 5.127585 6.459444 7.046568 6.497615 17 H 4.290136 5.090878 6.426104 7.023449 6.485066 18 H 3.853947 3.375270 2.141566 1.083213 2.150973 19 F 4.430714 3.195093 2.339316 3.161843 4.404781 20 F 4.140707 2.753545 2.346148 3.582967 4.733758 21 F 4.710926 3.565437 2.347797 2.761832 4.131659 6 7 8 9 10 6 C 0.000000 7 C 2.485593 0.000000 8 S 3.143989 1.644577 0.000000 9 C 4.842098 2.712597 1.803861 0.000000 10 H 3.422767 2.625571 4.269970 4.994780 0.000000 11 C 4.304530 4.924136 6.478007 7.548514 2.712698 12 H 2.135724 4.615833 5.152585 6.914772 4.959353 13 H 1.082937 2.742298 2.776163 4.576155 4.323404 14 H 3.438391 1.087962 2.352638 2.688514 2.313847 15 H 5.487840 3.629632 2.344784 1.087287 6.038344 16 H 5.176371 2.941549 2.393672 1.087107 4.930826 17 H 5.167312 2.915650 2.403313 1.086848 4.882676 18 H 3.377933 5.273142 6.410275 7.945521 4.268631 19 F 4.921835 5.488607 7.024000 8.040528 3.293511 20 F 4.958198 4.982157 6.606620 7.410774 2.460147 21 F 4.931844 5.939050 7.417503 8.603555 3.904123 11 12 13 14 15 11 C 0.000000 12 H 4.657325 0.000000 13 H 5.387424 2.457702 0.000000 14 H 4.942698 5.523452 3.815424 0.000000 15 H 8.535417 7.460685 5.029991 3.749151 0.000000 16 H 7.531151 7.263477 5.020519 2.696038 1.781703 17 H 7.486652 7.257261 5.025903 2.651064 1.781231 18 H 2.692094 2.473398 4.271561 5.817260 8.732793 19 F 1.332171 5.198786 5.975556 5.460953 9.023182 20 F 1.330303 5.678022 6.014951 4.736969 8.454350 21 F 1.330263 4.776388 5.983887 6.060998 9.558170 16 17 18 19 20 16 H 0.000000 17 H 1.798318 0.000000 18 H 8.120942 8.099498 0.000000 19 F 8.144955 7.817660 3.222364 0.000000 20 F 7.232095 7.321879 3.908205 2.151557 0.000000 21 F 8.545993 8.640593 2.463346 2.155258 2.156010 21 21 F 0.000000 Stoichiometry C9H8F3S(1+) Framework group C1[X(C9H8F3S)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.909245 0.257791 -0.003326 2 6 0 0.293576 -0.472927 -0.010482 3 6 0 1.497199 0.197748 -0.011461 4 6 0 1.520753 1.589046 -0.004267 5 6 0 0.334144 2.322343 0.003450 6 6 0 -0.875714 1.667425 0.000933 7 6 0 -2.120751 -0.483859 -0.004864 8 16 0 -3.634358 0.159264 -0.000221 9 6 0 -4.711495 -1.287686 0.004808 10 1 0 0.276062 -1.555709 -0.011582 11 6 0 2.802660 -0.568317 -0.002167 12 1 0 0.369268 3.402717 0.010884 13 1 0 -1.795480 2.239074 0.000897 14 1 0 -2.037748 -1.568631 -0.011261 15 1 0 -5.726220 -0.899114 0.044028 16 1 0 -4.562561 -1.848879 -0.914258 17 1 0 -4.511902 -1.896521 0.882715 18 1 0 2.473916 2.103615 -0.011220 19 9 0 3.215231 -0.768111 1.248651 20 9 0 2.661206 -1.758549 -0.579267 21 9 0 3.754410 0.098418 -0.649651 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6374740 0.3074867 0.2715752 Standard basis: def2TZVP (5D, 7F) There are 522 symmetry adapted cartesian basis functions of A symmetry. There are 457 symmetry adapted basis functions of A symmetry. 457 basis functions, 745 primitive gaussians, 522 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 871.9978235638 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14123 LenP2D= 33034. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 7.48D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Initial guess from the checkpoint file: "4-thionium_3cf3_3_1_m062x.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999766 0.021367 -0.003224 -0.000521 Ang= 2.48 deg. ExpMin= 9.52D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -1045.23728200 A.U. after 13 cycles NFock= 13 Conv=0.87D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14123 LenP2D= 33034. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002143953 -0.000077445 0.000606631 2 6 -0.000888240 0.001062621 -0.000778833 3 6 -0.001792200 -0.002050916 0.000248165 4 6 0.000171231 0.000377511 -0.000544241 5 6 0.001190211 0.000265486 0.000978034 6 6 -0.001865278 -0.000145398 -0.000040547 7 6 -0.001989508 -0.000088091 -0.001876756 8 16 0.000037942 0.000416588 0.001451466 9 6 -0.000030704 -0.000617214 -0.001154305 10 1 0.000372805 -0.000541929 -0.000332139 11 6 -0.000005756 0.000423422 0.000366218 12 1 0.000054595 -0.000245352 -0.000068012 13 1 0.000359687 0.000122394 0.000145444 14 1 0.000423891 0.000164738 0.000504928 15 1 0.000102368 -0.000054182 0.000031858 16 1 0.000527173 0.000014288 0.000259033 17 1 -0.000350282 0.000179110 0.000267270 18 1 0.000095952 -0.000025093 0.000009893 19 9 -0.000626360 -0.000048948 -0.000187457 20 9 0.001331184 -0.000093925 -0.000620853 21 9 0.000737335 0.000962333 0.000734202 ------------------------------------------------------------------- Cartesian Forces: Max 0.002143953 RMS 0.000793078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002073366 RMS 0.000511963 Search for a local minimum. Step number 31 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 17 18 19 20 21 28 30 31 DE= -4.15D-05 DEPred=-1.56D-04 R= 2.66D-01 Trust test= 2.66D-01 RLast= 5.65D-01 DXMaxT set to 4.36D-01 ITU= 0 -1 1 1 -1 1 -1 1 1 1 1 -1 -1 -1 1 1 -1 1 -1 1 ITU= 1 0 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00000 0.00033 0.01017 0.01527 0.01697 Eigenvalues --- 0.01971 0.01992 0.02070 0.02109 0.02142 Eigenvalues --- 0.02151 0.02238 0.02761 0.04052 0.09396 Eigenvalues --- 0.10255 0.11348 0.11407 0.12765 0.14326 Eigenvalues --- 0.15952 0.15990 0.16009 0.16030 0.16287 Eigenvalues --- 0.16928 0.18935 0.21028 0.22039 0.23433 Eigenvalues --- 0.23549 0.24385 0.25158 0.25500 0.26719 Eigenvalues --- 0.28910 0.30421 0.33614 0.34370 0.34621 Eigenvalues --- 0.34745 0.34898 0.35462 0.35579 0.35685 Eigenvalues --- 0.35742 0.36962 0.37803 0.41135 0.42092 Eigenvalues --- 0.44679 0.45132 0.46045 0.48733 0.58235 Eigenvalues --- 0.59238 0.60056 Eigenvalue 1 is 7.02D-08 Eigenvector: D21 D24 D23 D22 D26 1 0.42172 0.41101 0.40593 0.40326 0.39523 D25 D38 D39 D37 A9 1 0.39256 -0.06593 -0.06422 -0.06381 0.02659 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-2.74111477D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.20911 0.00000 0.34466 0.00000 0.00000 En-DIIS coefs: 0.00405 0.00000 0.44218 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.10123922 RMS(Int)= 0.01611760 Iteration 2 RMS(Cart)= 0.02811101 RMS(Int)= 0.00097277 Iteration 3 RMS(Cart)= 0.00105419 RMS(Int)= 0.00000225 Iteration 4 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000209 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65960 0.00036 0.00244 0.00000 0.00244 2.66204 R2 2.66459 0.00053 0.00044 0.00000 0.00044 2.66503 R3 2.68434 -0.00135 -0.00345 0.00000 -0.00345 2.68089 R4 2.60379 -0.00040 -0.00253 0.00000 -0.00253 2.60126 R5 2.04643 0.00034 0.00037 0.00000 0.00037 2.04680 R6 2.62958 -0.00029 0.00102 0.00000 0.00102 2.63061 R7 2.86040 -0.00051 -0.00196 0.00000 -0.00196 2.85845 R8 2.63603 0.00088 0.00005 0.00000 0.00005 2.63609 R9 2.04698 -0.00009 0.00052 0.00000 0.00052 2.04749 R10 2.59978 -0.00089 -0.00061 0.00000 -0.00061 2.59918 R11 2.04274 -0.00002 -0.00008 0.00000 -0.00008 2.04266 R12 2.04645 0.00022 0.00056 0.00000 0.00056 2.04702 R13 3.10780 0.00090 0.00290 0.00000 0.00290 3.11070 R14 2.05595 -0.00010 -0.00072 0.00000 -0.00072 2.05523 R15 3.40880 0.00025 0.00135 0.00000 0.00135 3.41016 R16 2.05467 0.00008 0.00041 0.00000 0.00041 2.05509 R17 2.05433 0.00001 -0.00068 0.00000 -0.00068 2.05365 R18 2.05385 0.00003 0.00060 0.00000 0.00060 2.05445 R19 2.51744 0.00014 -0.00082 0.00000 -0.00082 2.51662 R20 2.51391 0.00139 0.00092 0.00000 0.00092 2.51483 R21 2.51383 -0.00130 -0.00004 0.00000 -0.00004 2.51379 A1 2.09294 -0.00020 -0.00084 0.00000 -0.00084 2.09209 A2 2.04634 -0.00000 -0.00003 0.00000 -0.00003 2.04631 A3 2.14390 0.00020 0.00088 0.00000 0.00088 2.14478 A4 2.08731 0.00007 -0.00036 0.00000 -0.00036 2.08695 A5 2.10054 -0.00011 -0.00043 0.00000 -0.00043 2.10011 A6 2.09533 0.00004 0.00079 0.00000 0.00079 2.09612 A7 2.09608 0.00013 0.00089 0.00000 0.00089 2.09697 A8 2.10254 -0.00207 0.00362 0.00000 0.00362 2.10617 A9 2.08448 0.00194 -0.00450 0.00000 -0.00450 2.07998 A10 2.10742 -0.00012 -0.00002 0.00000 -0.00002 2.10740 A11 2.08269 0.00005 -0.00027 0.00000 -0.00027 2.08242 A12 2.09306 0.00007 0.00031 0.00000 0.00031 2.09337 A13 2.09188 0.00006 -0.00069 0.00000 -0.00069 2.09120 A14 2.09185 -0.00003 0.00036 0.00000 0.00036 2.09221 A15 2.09945 -0.00003 0.00033 0.00000 0.00033 2.09978 A16 2.09074 0.00007 0.00102 0.00000 0.00102 2.09176 A17 2.10310 -0.00037 -0.00269 0.00000 -0.00269 2.10041 A18 2.08935 0.00030 0.00167 0.00000 0.00167 2.09102 A19 2.19048 0.00009 0.00061 0.00000 0.00061 2.19109 A20 2.04375 0.00061 0.00414 0.00000 0.00414 2.04789 A21 2.04895 -0.00070 -0.00476 0.00000 -0.00476 2.04419 A22 1.80894 -0.00115 0.00130 0.00000 0.00130 1.81024 A23 1.84493 -0.00007 0.00372 0.00000 0.00373 1.84865 A24 1.90702 0.00096 0.01020 0.00000 0.01021 1.91722 A25 1.91978 -0.00070 -0.01198 0.00000 -0.01198 1.90780 A26 1.92073 -0.00037 -0.00109 0.00000 -0.00108 1.91965 A27 1.92032 -0.00005 -0.00114 0.00000 -0.00114 1.91918 A28 1.94825 0.00022 0.00043 0.00000 0.00042 1.94867 A29 1.92705 0.00069 0.00169 0.00000 0.00170 1.92875 A30 1.93739 -0.00050 0.00298 0.00000 0.00298 1.94038 A31 1.93949 -0.00061 -0.00501 0.00000 -0.00501 1.93448 A32 1.88185 0.00014 0.00358 0.00000 0.00358 1.88543 A33 1.88662 -0.00045 -0.00426 0.00000 -0.00426 1.88237 A34 1.88952 0.00074 0.00103 0.00000 0.00103 1.89055 D1 0.00151 -0.00007 -0.00302 0.00000 -0.00302 -0.00151 D2 3.13923 0.00019 0.00323 0.00000 0.00323 -3.14072 D3 3.13983 -0.00006 -0.00182 0.00000 -0.00182 3.13800 D4 -0.00564 0.00020 0.00443 0.00000 0.00443 -0.00121 D5 -0.00451 0.00012 0.00545 0.00000 0.00545 0.00095 D6 3.13565 0.00004 0.00643 0.00000 0.00643 -3.14111 D7 3.14055 0.00011 0.00419 0.00000 0.00419 -3.13844 D8 -0.00248 0.00003 0.00516 0.00000 0.00516 0.00268 D9 -3.13956 -0.00005 0.01013 0.00000 0.01013 -3.12942 D10 0.00023 0.00002 0.00787 0.00000 0.00787 0.00810 D11 -0.00134 -0.00004 0.01136 0.00000 0.01136 0.01002 D12 3.13844 0.00003 0.00910 0.00000 0.00910 -3.13564 D13 0.00094 -0.00001 -0.00023 0.00000 -0.00023 0.00071 D14 3.12861 -0.00025 0.00097 0.00000 0.00097 3.12958 D15 -3.13679 -0.00026 -0.00647 0.00000 -0.00647 3.13993 D16 -0.00913 -0.00050 -0.00527 0.00000 -0.00526 -0.01439 D17 -0.00046 0.00004 0.00111 0.00000 0.00110 0.00065 D18 -3.13514 -0.00001 -0.00299 0.00000 -0.00299 -3.13813 D19 -3.12826 0.00030 -0.00015 0.00000 -0.00014 -3.12841 D20 0.02023 0.00026 -0.00424 0.00000 -0.00424 0.01599 D21 -1.59559 -0.00028 -0.19040 0.00000 -0.19040 -1.78599 D22 0.49039 0.00003 -0.18285 0.00000 -0.18285 0.30754 D23 2.59427 0.00022 -0.18293 0.00000 -0.18293 2.41135 D24 1.53216 -0.00053 -0.18916 0.00000 -0.18916 1.34300 D25 -2.66504 -0.00022 -0.18162 0.00000 -0.18162 -2.84666 D26 -0.56116 -0.00003 -0.18169 0.00000 -0.18169 -0.74285 D27 -0.00256 0.00001 0.00134 0.00000 0.00135 -0.00122 D28 3.13956 0.00008 0.00100 0.00000 0.00100 3.14056 D29 3.13209 0.00006 0.00546 0.00000 0.00546 3.13755 D30 -0.00898 0.00013 0.00512 0.00000 0.00512 -0.00386 D31 0.00500 -0.00009 -0.00459 0.00000 -0.00459 0.00040 D32 -3.13517 -0.00001 -0.00555 0.00000 -0.00555 -3.14072 D33 -3.13713 -0.00016 -0.00424 0.00000 -0.00424 -3.14137 D34 0.00589 -0.00009 -0.00521 0.00000 -0.00521 0.00069 D35 -3.13606 -0.00025 0.00666 0.00000 0.00666 -3.12941 D36 0.00734 -0.00032 0.00890 0.00000 0.00890 0.01625 D37 3.10713 -0.00015 0.26886 0.00000 0.26886 -2.90720 D38 -1.10968 -0.00014 0.27494 0.00000 0.27493 -0.83475 D39 1.03468 0.00031 0.27431 0.00000 0.27431 1.30899 Item Value Threshold Converged? Maximum Force 0.002073 0.000450 NO RMS Force 0.000512 0.000300 NO Maximum Displacement 0.508095 0.001800 NO RMS Displacement 0.120223 0.001200 NO Predicted change in Energy=-1.364329D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.246212 -0.435850 0.366019 2 6 0 -0.175304 -0.232168 -0.962609 3 6 0 -1.509915 -0.351662 -1.277824 4 6 0 -2.436013 -0.670939 -0.288768 5 6 0 -2.029558 -0.873091 1.030259 6 6 0 -0.699540 -0.758014 1.361324 7 6 0 1.633016 -0.304782 0.634733 8 16 0 2.347079 -0.513784 2.103107 9 6 0 4.092640 -0.189366 1.780202 10 1 0 0.544798 0.014765 -1.733078 11 6 0 -1.991996 -0.123095 -2.693235 12 1 0 -2.760780 -1.119511 1.787228 13 1 0 -0.383992 -0.915822 2.385494 14 1 0 2.281348 -0.047948 -0.199852 15 1 0 4.629602 -0.548467 2.655065 16 1 0 4.412525 -0.736618 0.897477 17 1 0 4.244077 0.881050 1.665280 18 1 0 -3.482709 -0.764777 -0.552521 19 9 0 -2.554705 1.078626 -2.806149 20 9 0 -0.984946 -0.189450 -3.560676 21 9 0 -2.900138 -1.032496 -3.036475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408692 0.000000 3 C 2.406926 1.376527 0.000000 4 C 2.770982 2.399455 1.392058 0.000000 5 C 2.410710 2.796527 2.422636 1.394957 0.000000 6 C 1.410273 2.439673 2.790508 2.397024 1.375425 7 C 1.418665 2.413876 3.679414 4.188546 3.727447 8 S 2.727121 3.979992 5.131606 5.350115 4.520514 9 C 4.105566 5.073479 6.384864 6.865556 6.205739 10 H 2.167583 1.083119 2.136205 3.382522 3.879643 11 C 3.803475 2.511440 1.512624 2.505742 3.798462 12 H 3.395472 3.877327 3.398352 2.148593 1.080930 13 H 2.169288 3.423555 3.873742 3.379709 2.132222 14 H 2.147663 2.578930 3.953220 4.759151 4.558283 15 H 4.946364 6.022851 7.293834 7.655329 6.862199 16 H 4.210828 4.976200 6.321030 6.950824 6.444896 17 H 4.405136 5.260797 6.579503 7.130959 6.545132 18 H 3.854447 3.375022 2.142112 1.083487 2.151412 19 F 4.494600 3.283043 2.339463 3.067943 4.336244 20 F 4.122547 2.721635 2.348046 3.611483 4.757654 21 F 4.672523 3.516556 2.342884 2.809987 4.161928 6 7 8 9 10 6 C 0.000000 7 C 2.484788 0.000000 8 S 3.145119 1.646113 0.000000 9 C 4.843945 2.715726 1.804577 0.000000 10 H 3.423579 2.625425 4.271287 4.997198 0.000000 11 C 4.302675 4.924337 6.479591 7.552405 2.715922 12 H 2.135599 4.614918 5.153339 6.916255 4.960442 13 H 1.083235 2.739864 2.774910 4.575407 4.323342 14 H 3.439064 1.087580 2.350519 2.687264 2.317396 15 H 5.487934 3.622243 2.348568 1.087505 6.021515 16 H 5.133110 2.825099 2.401929 1.086745 4.737479 17 H 5.217113 3.047271 2.394965 1.087166 5.097445 18 H 3.377703 5.271794 6.411067 7.947239 4.268749 19 F 4.917593 5.593791 7.117868 8.174938 3.448217 20 F 4.962944 4.946563 6.579211 7.369319 2.392057 21 F 4.925303 5.878505 7.363263 8.532888 3.829254 11 12 13 14 15 11 C 0.000000 12 H 4.653861 0.000000 13 H 5.385868 2.459376 0.000000 14 H 4.948139 5.524472 3.813300 0.000000 15 H 8.522371 7.463040 5.034257 3.730330 0.000000 16 H 7.368006 7.238409 5.025225 2.494055 1.780909 17 H 7.674214 7.285955 5.016621 2.862526 1.780961 18 H 2.686380 2.474155 4.272797 5.819156 8.726109 19 F 1.331738 5.096410 5.970174 5.607973 9.169872 20 F 1.330792 5.711276 6.020440 4.688693 8.383763 21 F 1.330242 4.826500 5.978491 5.988620 9.451184 16 17 18 19 20 16 H 0.000000 17 H 1.798539 0.000000 18 H 8.027329 8.205523 0.000000 19 F 8.096558 8.139788 3.055842 0.000000 20 F 7.021910 7.469891 3.952065 2.154407 0.000000 21 F 8.308945 8.764015 2.565364 2.151560 2.157191 21 21 F 0.000000 Stoichiometry C9H8F3S(1+) Framework group C1[X(C9H8F3S)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.910488 0.255687 0.000452 2 6 0 0.292599 -0.477075 -0.007031 3 6 0 1.495573 0.192009 -0.009916 4 6 0 1.521464 1.583816 -0.004605 5 6 0 0.336056 2.319091 0.004457 6 6 0 -0.874142 1.665478 0.006764 7 6 0 -2.121261 -0.483661 -0.001387 8 16 0 -3.635939 0.160829 -0.010031 9 6 0 -4.716174 -1.284532 0.012864 10 1 0 0.273359 -1.560007 -0.012727 11 6 0 2.802322 -0.569818 -0.002302 12 1 0 0.372581 3.399393 0.009462 13 1 0 -1.794554 2.236617 0.012984 14 1 0 -2.043989 -1.568492 -0.000628 15 1 0 -5.709744 -0.918315 -0.234865 16 1 0 -4.387931 -2.002386 -0.734101 17 1 0 -4.717862 -1.716291 1.010617 18 1 0 2.475887 2.096642 -0.010232 19 9 0 3.337580 -0.565921 1.217128 20 9 0 2.622521 -1.836363 -0.369106 21 9 0 3.678964 -0.013983 -0.834221 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6408460 0.3071724 0.2714057 Standard basis: def2TZVP (5D, 7F) There are 522 symmetry adapted cartesian basis functions of A symmetry. There are 457 symmetry adapted basis functions of A symmetry. 457 basis functions, 745 primitive gaussians, 522 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 871.9857329062 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14120 LenP2D= 33031. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 7.47D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Initial guess from the checkpoint file: "4-thionium_3cf3_3_1_m062x.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999766 0.021519 -0.001986 -0.000003 Ang= 2.48 deg. ExpMin= 9.52D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -1045.23741371 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14120 LenP2D= 33031. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000613765 0.000197812 0.000141819 2 6 0.000119214 0.000352381 -0.000139973 3 6 -0.000594668 -0.001125184 0.000021982 4 6 0.000133645 0.000420678 -0.000226229 5 6 0.000324721 0.000207189 0.000237325 6 6 -0.000478340 -0.000090907 0.000041167 7 6 -0.000380731 0.000057740 -0.000452612 8 16 0.000077370 -0.000260224 0.000739878 9 6 -0.000255421 0.000198079 -0.000720599 10 1 0.000029535 -0.000286464 0.000016844 11 6 -0.000336708 0.000206755 0.000019776 12 1 0.000004659 -0.000085877 -0.000031251 13 1 0.000075940 -0.000005846 0.000020751 14 1 0.000161817 0.000019917 0.000040592 15 1 -0.000171468 -0.000030229 0.000052049 16 1 0.000137565 -0.000122294 0.000114400 17 1 0.000048923 0.000072893 0.000077696 18 1 -0.000010848 -0.000145671 -0.000008659 19 9 -0.000183387 0.000102515 -0.000053094 20 9 0.000451543 0.000135131 -0.000211568 21 9 0.000232874 0.000181605 0.000319705 ------------------------------------------------------------------- Cartesian Forces: Max 0.001125184 RMS 0.000292840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001095215 RMS 0.000185205 Search for a local minimum. Step number 32 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 21 22 23 24 26 28 29 31 32 DE= -1.32D-04 DEPred=-1.36D-04 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 6.55D-01 DXNew= 7.3246D-01 1.9659D+00 Trust test= 9.65D-01 RLast= 6.55D-01 DXMaxT set to 7.32D-01 ITU= 1 0 -1 1 1 -1 1 -1 1 1 1 1 -1 -1 -1 1 1 -1 1 -1 ITU= 1 1 0 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00000 0.00027 0.01017 0.01399 0.01693 Eigenvalues --- 0.01865 0.01975 0.01999 0.02104 0.02131 Eigenvalues --- 0.02170 0.02181 0.02811 0.04086 0.09281 Eigenvalues --- 0.10343 0.11159 0.11494 0.12636 0.14332 Eigenvalues --- 0.15969 0.15996 0.16011 0.16060 0.16349 Eigenvalues --- 0.17074 0.20579 0.20986 0.22126 0.23420 Eigenvalues --- 0.23560 0.24367 0.25143 0.25471 0.27073 Eigenvalues --- 0.29067 0.31069 0.33611 0.34431 0.34596 Eigenvalues --- 0.34792 0.34812 0.35500 0.35580 0.35694 Eigenvalues --- 0.35742 0.36811 0.37866 0.41139 0.42287 Eigenvalues --- 0.44705 0.45177 0.46254 0.49515 0.58418 Eigenvalues --- 0.59212 0.60019 Eigenvalue 1 is 2.79D-07 Eigenvector: D21 D24 D23 D22 D26 1 0.42321 0.41170 0.41007 0.40652 0.39855 D25 A9 A8 D16 D38 1 0.39500 0.02584 -0.02538 -0.01526 -0.01512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.90418743D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 3 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.38029 0.00000 0.00000 0.61971 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01154201 RMS(Int)= 0.00011923 Iteration 2 RMS(Cart)= 0.00012663 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66204 0.00009 0.00053 0.00000 0.00053 2.66257 R2 2.66503 0.00017 0.00002 0.00000 0.00002 2.66505 R3 2.68089 -0.00041 -0.00073 0.00000 -0.00073 2.68016 R4 2.60126 0.00022 -0.00052 0.00000 -0.00052 2.60074 R5 2.04680 -0.00006 0.00023 0.00000 0.00023 2.04702 R6 2.63061 -0.00025 0.00006 0.00000 0.00006 2.63067 R7 2.85845 -0.00002 -0.00063 0.00000 -0.00063 2.85781 R8 2.63609 0.00019 0.00003 0.00000 0.00003 2.63611 R9 2.04749 0.00003 0.00009 0.00000 0.00009 2.04758 R10 2.59918 -0.00025 -0.00013 0.00000 -0.00013 2.59904 R11 2.04266 -0.00001 -0.00002 0.00000 -0.00002 2.04264 R12 2.04702 0.00004 0.00017 0.00000 0.00017 2.04718 R13 3.11070 0.00019 0.00040 0.00000 0.00040 3.11111 R14 2.05523 0.00007 -0.00015 0.00000 -0.00015 2.05508 R15 3.41016 -0.00013 0.00017 0.00000 0.00017 3.41033 R16 2.05509 -0.00003 0.00010 0.00000 0.00010 2.05519 R17 2.05365 0.00001 0.00000 0.00000 0.00000 2.05365 R18 2.05445 0.00007 -0.00000 0.00000 -0.00000 2.05444 R19 2.51662 0.00017 -0.00021 0.00000 -0.00021 2.51641 R20 2.51483 0.00048 0.00030 0.00000 0.00030 2.51513 R21 2.51379 -0.00037 -0.00003 0.00000 -0.00003 2.51376 A1 2.09209 -0.00007 -0.00040 0.00000 -0.00040 2.09169 A2 2.04631 0.00004 0.00014 0.00000 0.00014 2.04645 A3 2.14478 0.00003 0.00026 0.00000 0.00026 2.14504 A4 2.08695 -0.00000 -0.00004 0.00000 -0.00004 2.08691 A5 2.10011 -0.00004 -0.00014 0.00000 -0.00014 2.09997 A6 2.09612 0.00005 0.00018 0.00000 0.00018 2.09630 A7 2.09697 -0.00001 0.00038 0.00000 0.00038 2.09735 A8 2.10617 -0.00026 -0.00069 0.00000 -0.00069 2.10547 A9 2.07998 0.00027 0.00034 0.00000 0.00035 2.08033 A10 2.10740 0.00000 -0.00024 0.00000 -0.00024 2.10716 A11 2.08242 0.00002 -0.00018 0.00000 -0.00018 2.08223 A12 2.09337 -0.00002 0.00042 0.00000 0.00042 2.09379 A13 2.09120 0.00007 -0.00008 0.00000 -0.00008 2.09112 A14 2.09221 -0.00005 0.00023 0.00000 0.00023 2.09244 A15 2.09978 -0.00002 -0.00015 0.00000 -0.00015 2.09963 A16 2.09176 0.00001 0.00037 0.00000 0.00037 2.09212 A17 2.10041 -0.00007 -0.00058 0.00000 -0.00058 2.09983 A18 2.09102 0.00006 0.00022 0.00000 0.00022 2.09123 A19 2.19109 0.00001 0.00014 0.00000 0.00014 2.19123 A20 2.04789 0.00015 0.00085 0.00000 0.00085 2.04874 A21 2.04419 -0.00016 -0.00099 0.00000 -0.00099 2.04320 A22 1.81024 -0.00110 -0.00002 0.00000 -0.00002 1.81022 A23 1.84865 -0.00040 0.00076 0.00000 0.00076 1.84942 A24 1.91722 0.00022 0.00167 0.00000 0.00167 1.91889 A25 1.90780 0.00010 -0.00167 0.00000 -0.00167 1.90613 A26 1.91965 -0.00006 -0.00062 0.00000 -0.00062 1.91903 A27 1.91918 0.00000 -0.00039 0.00000 -0.00039 1.91879 A28 1.94867 0.00011 0.00026 0.00000 0.00026 1.94893 A29 1.92875 0.00019 0.00037 0.00000 0.00037 1.92912 A30 1.94038 -0.00010 0.00050 0.00000 0.00050 1.94087 A31 1.93448 -0.00040 -0.00095 0.00000 -0.00095 1.93353 A32 1.88543 -0.00000 0.00081 0.00000 0.00081 1.88625 A33 1.88237 0.00003 -0.00088 0.00000 -0.00088 1.88149 A34 1.89055 0.00030 0.00014 0.00000 0.00014 1.89070 D1 -0.00151 0.00000 -0.00077 0.00000 -0.00077 -0.00228 D2 -3.14072 0.00008 -0.00020 0.00000 -0.00020 -3.14092 D3 3.13800 -0.00002 -0.00057 0.00000 -0.00057 3.13743 D4 -0.00121 0.00006 -0.00000 0.00000 -0.00000 -0.00121 D5 0.00095 0.00000 0.00126 0.00000 0.00126 0.00221 D6 -3.14111 -0.00003 0.00171 0.00000 0.00171 -3.13941 D7 -3.13844 0.00003 0.00105 0.00000 0.00105 -3.13739 D8 0.00268 -0.00000 0.00150 0.00000 0.00150 0.00418 D9 -3.12942 -0.00000 0.00076 0.00000 0.00076 -3.12867 D10 0.00810 0.00003 0.00053 0.00000 0.00053 0.00863 D11 0.01002 -0.00003 0.00096 0.00000 0.00096 0.01098 D12 -3.13564 0.00000 0.00073 0.00000 0.00073 -3.13491 D13 0.00071 -0.00001 0.00001 0.00000 0.00001 0.00072 D14 3.12958 -0.00018 0.00435 0.00000 0.00435 3.13393 D15 3.13993 -0.00009 -0.00056 0.00000 -0.00056 3.13937 D16 -0.01439 -0.00026 0.00378 0.00000 0.00378 -0.01061 D17 0.00065 0.00001 0.00029 0.00000 0.00029 0.00094 D18 -3.13813 0.00003 -0.00133 0.00000 -0.00134 -3.13947 D19 -3.12841 0.00018 -0.00399 0.00000 -0.00399 -3.13240 D20 0.01599 0.00021 -0.00561 0.00000 -0.00561 0.01038 D21 -1.78599 -0.00005 -0.02756 0.00000 -0.02756 -1.81355 D22 0.30754 -0.00001 -0.02597 0.00000 -0.02597 0.28157 D23 2.41135 0.00004 -0.02609 0.00000 -0.02609 2.38526 D24 1.34300 -0.00023 -0.02326 0.00000 -0.02326 1.31974 D25 -2.84666 -0.00018 -0.02166 0.00000 -0.02166 -2.86832 D26 -0.74285 -0.00014 -0.02179 0.00000 -0.02179 -0.76464 D27 -0.00122 0.00000 0.00020 0.00000 0.00020 -0.00101 D28 3.14056 0.00005 -0.00001 0.00000 -0.00001 3.14055 D29 3.13755 -0.00003 0.00183 0.00000 0.00183 3.13938 D30 -0.00386 0.00002 0.00162 0.00000 0.00162 -0.00224 D31 0.00040 -0.00000 -0.00097 0.00000 -0.00097 -0.00056 D32 -3.14072 0.00002 -0.00141 0.00000 -0.00141 3.14105 D33 -3.14137 -0.00006 -0.00076 0.00000 -0.00076 3.14106 D34 0.00069 -0.00003 -0.00120 0.00000 -0.00120 -0.00051 D35 -3.12941 0.00004 -0.00191 0.00000 -0.00191 -3.13132 D36 0.01625 0.00001 -0.00169 0.00000 -0.00169 0.01456 D37 -2.90720 -0.00007 0.01188 0.00000 0.01188 -2.89532 D38 -0.83475 -0.00025 0.01245 0.00000 0.01245 -0.82230 D39 1.30899 0.00010 0.01277 0.00000 0.01277 1.32176 Item Value Threshold Converged? Maximum Force 0.001095 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.051270 0.001800 NO RMS Displacement 0.011545 0.001200 NO Predicted change in Energy=-4.870107D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.245836 -0.433318 0.366571 2 6 0 -0.175885 -0.230121 -0.962362 3 6 0 -1.510352 -0.349101 -1.277173 4 6 0 -2.436820 -0.667343 -0.288088 5 6 0 -2.030431 -0.868653 1.031103 6 6 0 -0.700454 -0.753512 1.362017 7 6 0 1.632430 -0.303583 0.634965 8 16 0 2.346865 -0.513275 2.103298 9 6 0 4.093166 -0.193653 1.779103 10 1 0 0.544475 0.015522 -1.733171 11 6 0 -1.990763 -0.126438 -2.693733 12 1 0 -2.761551 -1.114272 1.788416 13 1 0 -0.384810 -0.909328 2.386557 14 1 0 2.281562 -0.047577 -0.199148 15 1 0 4.631494 -0.564391 2.648320 16 1 0 4.409616 -0.731823 0.889581 17 1 0 4.247764 0.877549 1.676376 18 1 0 -3.483694 -0.759451 -0.551932 19 9 0 -2.581835 1.061610 -2.805097 20 9 0 -0.978722 -0.166692 -3.557204 21 9 0 -2.876192 -1.055550 -3.043401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408971 0.000000 3 C 2.406903 1.376250 0.000000 4 C 2.771279 2.399507 1.392088 0.000000 5 C 2.410915 2.796599 2.422509 1.394970 0.000000 6 C 1.410285 2.439641 2.790127 2.396923 1.375355 7 C 1.418277 2.413887 3.679052 4.188454 3.727302 8 S 2.727075 3.980291 5.131536 5.350337 4.520688 9 C 4.105440 5.073633 6.384700 6.865739 6.205930 10 H 2.167846 1.083238 2.136164 3.382704 3.879834 11 C 3.802894 2.510414 1.512288 2.505728 3.798270 12 H 3.395544 3.877392 3.398356 2.148736 1.080921 13 H 2.169019 3.423481 3.873450 3.379796 2.132364 14 H 2.147793 2.579702 3.953691 4.759743 4.558615 15 H 4.945459 6.021599 7.292333 7.654682 6.862158 16 H 4.207102 4.970736 6.315641 6.947283 6.443055 17 H 4.410146 5.268637 6.586655 7.136489 6.548384 18 H 3.854789 3.374943 2.142064 1.083532 2.151720 19 F 4.504443 3.294365 2.339388 3.057065 4.329710 20 F 4.119058 2.716943 2.348286 3.614391 4.759349 21 F 4.664990 3.507665 2.341826 2.817002 4.165552 6 7 8 9 10 6 C 0.000000 7 C 2.484631 0.000000 8 S 3.145372 1.646326 0.000000 9 C 4.844191 2.715945 1.804668 0.000000 10 H 3.423660 2.625555 4.271619 4.997302 0.000000 11 C 4.302003 4.923326 6.478902 7.551488 2.714823 12 H 2.135436 4.614623 5.153278 6.916269 4.960627 13 H 1.083324 2.739391 2.774734 4.575310 4.323317 14 H 3.439186 1.087499 2.349977 2.686396 2.318336 15 H 5.488170 3.621603 2.349296 1.087558 6.019758 16 H 5.131908 2.821521 2.403292 1.086746 4.730398 17 H 5.219583 3.052799 2.393757 1.087165 5.107098 18 H 3.377819 5.271742 6.411417 7.947493 4.268729 19 F 4.919259 5.608727 7.131949 8.194280 3.466575 20 F 4.961908 4.940762 6.574263 7.362129 2.383365 21 F 4.922679 5.867154 7.352747 8.518882 3.816393 11 12 13 14 15 11 C 0.000000 12 H 4.653986 0.000000 13 H 5.385289 2.459405 0.000000 14 H 4.947923 5.524604 3.812876 0.000000 15 H 8.519603 7.463172 5.034959 3.727915 0.000000 16 H 7.360128 7.237390 5.025830 2.486390 1.780570 17 H 7.682777 7.287689 5.015779 2.870435 1.780763 18 H 2.686421 2.474797 4.273202 5.819742 8.725591 19 F 1.331625 5.085973 5.972000 5.627957 9.187805 20 F 1.330951 5.714197 6.019347 4.681900 8.375036 21 F 1.330226 4.833534 5.976019 5.975635 9.434102 16 17 18 19 20 16 H 0.000000 17 H 1.798700 0.000000 18 H 8.023906 8.211003 0.000000 19 F 8.108479 8.170735 3.034199 0.000000 20 F 7.009098 7.469736 3.957007 2.155079 0.000000 21 F 8.285900 8.761501 2.581502 2.150767 2.157418 21 21 F 0.000000 Stoichiometry C9H8F3S(1+) Framework group C1[X(C9H8F3S)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.910442 0.255712 0.002647 2 6 0 0.292962 -0.477083 -0.002876 3 6 0 1.495600 0.192030 -0.006613 4 6 0 1.521829 1.583868 -0.004077 5 6 0 0.336411 2.319172 0.003380 6 6 0 -0.873677 1.665510 0.007089 7 6 0 -2.120914 -0.483386 0.001079 8 16 0 -3.635840 0.161015 -0.010625 9 6 0 -4.715987 -1.284546 0.010859 10 1 0 0.273678 -1.560142 -0.006940 11 6 0 2.801642 -0.570372 -0.002595 12 1 0 0.372692 3.399479 0.006245 13 1 0 -1.794324 2.236439 0.013391 14 1 0 -2.044617 -1.568202 0.004047 15 1 0 -5.707111 -0.921265 -0.250830 16 1 0 -4.380123 -2.009247 -0.726040 17 1 0 -4.728480 -1.706973 1.012522 18 1 0 2.476521 2.096295 -0.009086 19 9 0 3.356188 -0.540368 1.207696 20 9 0 2.616418 -1.844330 -0.340460 21 9 0 3.665245 -0.031752 -0.859087 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6407049 0.3072225 0.2714345 Standard basis: def2TZVP (5D, 7F) There are 522 symmetry adapted cartesian basis functions of A symmetry. There are 457 symmetry adapted basis functions of A symmetry. 457 basis functions, 745 primitive gaussians, 522 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 872.0186199723 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14121 LenP2D= 33036. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 7.46D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Initial guess from the checkpoint file: "4-thionium_3cf3_3_1_m062x.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999996 0.002692 -0.000364 0.000027 Ang= 0.31 deg. ExpMin= 9.52D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -1045.23741803 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14121 LenP2D= 33036. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000258905 0.000345221 -0.000036060 2 6 0.000434990 0.000278711 0.000102407 3 6 -0.000270157 -0.001222423 -0.000097045 4 6 0.000110622 0.000532917 -0.000194037 5 6 0.000184894 0.000244592 0.000151346 6 6 -0.000231782 -0.000109485 0.000135001 7 6 -0.000080999 0.000067688 -0.000224769 8 16 0.000107050 -0.000416207 0.000627944 9 6 -0.000230236 0.000341639 -0.000596360 10 1 -0.000057215 -0.000309831 0.000097480 11 6 -0.000588505 0.000276453 -0.000041545 12 1 -0.000020342 -0.000053459 -0.000037581 13 1 0.000019261 -0.000061169 -0.000025704 14 1 0.000113393 -0.000010997 -0.000061887 15 1 -0.000252371 -0.000024328 0.000071082 16 1 0.000007686 -0.000117321 0.000087880 17 1 0.000149145 0.000072696 0.000021226 18 1 -0.000007138 -0.000236501 0.000004857 19 9 -0.000069986 0.000229500 -0.000095151 20 9 0.000230203 0.000178901 -0.000097930 21 9 0.000192582 -0.000006598 0.000208846 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222423 RMS 0.000273680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001057800 RMS 0.000177371 Search for a local minimum. Step number 33 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 21 22 23 24 26 28 29 32 33 DE= -4.32D-06 DEPred=-4.87D-06 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 6.47D-02 DXNew= 1.2318D+00 1.9409D-01 Trust test= 8.87D-01 RLast= 6.47D-02 DXMaxT set to 7.32D-01 ITU= 1 1 0 -1 1 1 -1 1 -1 1 1 1 1 -1 -1 -1 1 1 -1 1 ITU= -1 1 1 0 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00000 0.00022 0.01017 0.01352 0.01695 Eigenvalues --- 0.01794 0.01984 0.02011 0.02105 0.02129 Eigenvalues --- 0.02178 0.02191 0.02826 0.04094 0.09594 Eigenvalues --- 0.10414 0.11399 0.11509 0.12807 0.14419 Eigenvalues --- 0.15975 0.15987 0.16012 0.16051 0.16284 Eigenvalues --- 0.16993 0.19183 0.21268 0.22038 0.23401 Eigenvalues --- 0.23580 0.24373 0.25113 0.25525 0.26815 Eigenvalues --- 0.29044 0.31509 0.33775 0.34465 0.34606 Eigenvalues --- 0.34815 0.34891 0.35522 0.35633 0.35708 Eigenvalues --- 0.35771 0.36734 0.37814 0.41138 0.42294 Eigenvalues --- 0.44722 0.45309 0.46260 0.49232 0.58452 Eigenvalues --- 0.59200 0.59916 Eigenvalue 1 is 9.05D-07 Eigenvector: D21 D24 D23 D22 D26 1 -0.41283 -0.40690 -0.40101 -0.39679 -0.39508 D25 D39 D37 D38 A8 1 -0.39086 -0.10915 -0.10626 -0.10529 0.02758 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.13535990D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.09513 -2.00000 1.80456 -0.89969 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.11541400 RMS(Int)= 0.04381561 Iteration 2 RMS(Cart)= 0.07364588 RMS(Int)= 0.00826283 Iteration 3 RMS(Cart)= 0.01171325 RMS(Int)= 0.00017169 Iteration 4 RMS(Cart)= 0.00021083 RMS(Int)= 0.00007797 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66257 -0.00001 0.00030 0.00372 0.00402 2.66659 R2 2.66505 0.00014 -0.00450 0.00278 -0.00175 2.66331 R3 2.68016 -0.00021 0.00681 -0.00907 -0.00226 2.67790 R4 2.60074 0.00043 -0.00220 0.00002 -0.00216 2.59858 R5 2.04702 -0.00018 -0.00185 0.00002 -0.00183 2.04520 R6 2.63067 -0.00023 0.00460 -0.00036 0.00427 2.63494 R7 2.85781 0.00020 0.00201 0.00238 0.00439 2.86220 R8 2.63611 0.00010 -0.00572 0.00200 -0.00371 2.63240 R9 2.04758 0.00003 0.00088 -0.00060 0.00029 2.04786 R10 2.59904 -0.00015 0.00522 -0.00334 0.00186 2.60090 R11 2.04264 -0.00000 0.00007 -0.00010 -0.00003 2.04261 R12 2.04718 -0.00001 -0.00087 0.00084 -0.00003 2.04715 R13 3.11111 0.00012 -0.00616 0.01094 0.00478 3.11588 R14 2.05508 0.00011 0.00082 -0.00033 0.00049 2.05556 R15 3.41033 -0.00020 -0.00232 0.00876 0.00644 3.41677 R16 2.05519 -0.00006 -0.00073 0.00032 -0.00042 2.05477 R17 2.05365 -0.00001 0.00105 -0.00092 0.00013 2.05378 R18 2.05444 0.00009 -0.00089 -0.00015 -0.00105 2.05340 R19 2.51641 0.00024 -0.00076 -0.00002 -0.00078 2.51563 R20 2.51513 0.00024 -0.00561 0.00195 -0.00365 2.51148 R21 2.51376 -0.00018 0.00578 -0.00249 0.00329 2.51705 A1 2.09169 -0.00000 0.00272 -0.00179 0.00094 2.09263 A2 2.04645 0.00003 -0.00085 0.00181 0.00095 2.04741 A3 2.14504 -0.00003 -0.00187 -0.00002 -0.00189 2.14315 A4 2.08691 -0.00001 -0.00176 0.00113 -0.00057 2.08635 A5 2.09997 -0.00003 0.00201 -0.00496 -0.00298 2.09699 A6 2.09630 0.00004 -0.00023 0.00379 0.00354 2.09984 A7 2.09735 -0.00010 -0.00037 -0.00133 -0.00182 2.09553 A8 2.10547 0.00020 0.02561 -0.00922 0.01615 2.12163 A9 2.08033 -0.00010 -0.02469 0.01018 -0.01477 2.06556 A10 2.10716 0.00007 0.00150 0.00104 0.00260 2.10977 A11 2.08223 0.00002 -0.00152 -0.00048 -0.00203 2.08020 A12 2.09379 -0.00009 0.00001 -0.00057 -0.00060 2.09319 A13 2.09112 0.00008 -0.00152 0.00048 -0.00103 2.09009 A14 2.09244 -0.00008 0.00217 -0.00128 0.00088 2.09331 A15 2.09963 0.00000 -0.00064 0.00080 0.00015 2.09977 A16 2.09212 -0.00004 -0.00058 0.00048 -0.00012 2.09200 A17 2.09983 0.00001 0.00509 -0.00543 -0.00033 2.09950 A18 2.09123 0.00003 -0.00451 0.00495 0.00045 2.09168 A19 2.19123 -0.00001 -0.00090 0.00292 0.00199 2.19323 A20 2.04874 0.00006 -0.00874 0.01111 0.00235 2.05109 A21 2.04320 -0.00005 0.00965 -0.01398 -0.00436 2.03884 A22 1.81022 -0.00106 0.00368 -0.00827 -0.00458 1.80564 A23 1.84942 -0.00050 -0.00233 -0.00340 -0.00572 1.84370 A24 1.91889 0.00001 -0.01484 0.00071 -0.01415 1.90474 A25 1.90613 0.00031 0.01546 -0.00491 0.01055 1.91668 A26 1.91903 0.00005 0.00286 0.00067 0.00353 1.92257 A27 1.91879 0.00002 0.00289 -0.00203 0.00087 1.91966 A28 1.94893 0.00008 -0.00393 0.00829 0.00433 1.95327 A29 1.92912 0.00017 -0.00068 0.00096 0.00021 1.92933 A30 1.94087 -0.00006 0.00554 0.00227 0.00778 1.94865 A31 1.93353 -0.00033 -0.00404 -0.00029 -0.00434 1.92920 A32 1.88625 -0.00012 0.00303 -0.00144 0.00151 1.88775 A33 1.88149 0.00014 0.00076 -0.00437 -0.00365 1.87784 A34 1.89070 0.00020 -0.00450 0.00267 -0.00180 1.88890 D1 -0.00228 0.00003 0.00219 0.00204 0.00427 0.00199 D2 -3.14092 0.00008 -0.01377 0.02052 0.00685 -3.13407 D3 3.13743 -0.00000 0.00163 0.00590 0.00755 -3.13821 D4 -0.00121 0.00005 -0.01433 0.02438 0.01013 0.00892 D5 0.00221 -0.00003 -0.00827 0.00267 -0.00561 -0.00341 D6 -3.13941 -0.00006 -0.00647 -0.00357 -0.01006 3.13372 D7 -3.13739 0.00000 -0.00768 -0.00142 -0.00908 3.13671 D8 0.00418 -0.00002 -0.00589 -0.00766 -0.01352 -0.00935 D9 -3.12867 -0.00000 -0.00609 -0.02123 -0.02731 3.12721 D10 0.00863 0.00004 -0.00639 -0.00894 -0.01530 -0.00667 D11 0.01098 -0.00004 -0.00665 -0.01724 -0.02393 -0.01295 D12 -3.13491 -0.00000 -0.00696 -0.00495 -0.01192 3.13636 D13 0.00072 -0.00002 0.00260 -0.00250 0.00005 0.00077 D14 3.13393 -0.00024 0.02849 -0.05367 -0.02485 3.10908 D15 3.13937 -0.00007 0.01852 -0.02096 -0.00254 3.13682 D16 -0.01061 -0.00029 0.04441 -0.07213 -0.02745 -0.03805 D17 0.00094 0.00000 -0.00141 -0.00170 -0.00312 -0.00218 D18 -3.13947 0.00006 -0.00039 0.00495 0.00449 -3.13498 D19 -3.13240 0.00022 -0.02828 0.04882 0.02084 -3.11155 D20 0.01038 0.00028 -0.02726 0.05547 0.02845 0.03884 D21 -1.81355 0.00008 -0.06921 -0.15475 -0.22395 -2.03750 D22 0.28157 0.00000 -0.06240 -0.15442 -0.21675 0.06482 D23 2.38526 -0.00000 -0.06703 -0.14973 -0.21676 2.16849 D24 1.31974 -0.00015 -0.04287 -0.20547 -0.24838 1.07136 D25 -2.86832 -0.00022 -0.03606 -0.20514 -0.24118 -3.10950 D26 -0.76464 -0.00022 -0.04069 -0.20045 -0.24119 -1.00583 D27 -0.00101 -0.00000 -0.00472 0.00644 0.00177 0.00076 D28 3.14055 0.00006 -0.00644 0.01317 0.00673 -3.13591 D29 3.13938 -0.00006 -0.00575 -0.00026 -0.00589 3.13349 D30 -0.00224 -0.00000 -0.00747 0.00648 -0.00094 -0.00318 D31 -0.00056 0.00002 0.00946 -0.00684 0.00259 0.00203 D32 3.14105 0.00005 0.00767 -0.00063 0.00701 -3.13512 D33 3.14106 -0.00004 0.01120 -0.01361 -0.00238 3.13868 D34 -0.00051 -0.00001 0.00941 -0.00739 0.00204 0.00153 D35 -3.13132 0.00014 -0.00634 -0.01927 -0.02564 3.12622 D36 0.01456 0.00010 -0.00603 -0.03158 -0.03759 -0.02303 D37 -2.89532 -0.00003 -0.32275 -0.09563 -0.41840 2.96947 D38 -0.82230 -0.00026 -0.32829 -0.09641 -0.42472 -1.24701 D39 1.32176 0.00006 -0.33284 -0.08885 -0.42166 0.90009 Item Value Threshold Converged? Maximum Force 0.001058 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.835353 0.001800 NO RMS Displacement 0.184896 0.001200 NO Predicted change in Energy=-1.907574D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251847 -0.441888 0.364532 2 6 0 -0.167215 -0.229330 -0.966036 3 6 0 -1.500848 -0.339509 -1.282588 4 6 0 -2.429730 -0.658297 -0.292761 5 6 0 -2.027001 -0.871838 1.023550 6 6 0 -0.695558 -0.766890 1.356044 7 6 0 1.636085 -0.312229 0.638744 8 16 0 2.344728 -0.495904 2.116178 9 6 0 4.100669 -0.230565 1.776470 10 1 0 0.557748 0.013585 -1.732020 11 6 0 -2.006392 -0.080332 -2.686620 12 1 0 -2.759372 -1.123361 1.777685 13 1 0 -0.379962 -0.938560 2.378042 14 1 0 2.291970 -0.063393 -0.192588 15 1 0 4.581076 -0.166585 2.749824 16 1 0 4.488837 -1.081200 1.222473 17 1 0 4.234255 0.701616 1.234326 18 1 0 -3.476335 -0.747585 -0.559247 19 9 0 -2.834211 0.962101 -2.700043 20 9 0 -1.009087 0.171841 -3.528098 21 9 0 -2.679805 -1.135078 -3.142868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411100 0.000000 3 C 2.407369 1.375108 0.000000 4 C 2.769426 2.399226 1.394348 0.000000 5 C 2.410873 2.798226 2.424558 1.393005 0.000000 6 C 1.409361 2.441346 2.791689 2.395350 1.376338 7 C 1.417081 2.415384 3.678669 4.185488 3.725512 8 S 2.729713 3.985092 5.134640 5.350216 4.521856 9 C 4.105077 5.073083 6.383314 6.863729 6.206969 10 H 2.167155 1.082271 2.136465 3.383477 3.880472 11 C 3.813121 2.522931 1.514613 2.498764 3.793714 12 H 3.395415 3.878991 3.400526 2.147486 1.080903 13 H 2.167968 3.425073 3.874979 3.378356 2.133505 14 H 2.148428 2.583282 3.955983 4.760083 4.559176 15 H 4.950519 6.029745 7.299319 7.658362 6.866156 16 H 4.369997 5.214794 6.534658 7.095164 6.522235 17 H 4.233641 5.008113 6.349032 6.970657 6.459374 18 H 3.853071 3.374069 2.142965 1.083683 2.149710 19 F 4.570181 3.396933 2.341201 2.929898 4.228482 20 F 4.137534 2.726509 2.354914 3.629705 4.779426 21 F 4.623521 3.445589 2.341689 2.900511 4.225456 6 7 8 9 10 6 C 0.000000 7 C 2.481491 0.000000 8 S 3.145565 1.648855 0.000000 9 C 4.844399 2.715744 1.808075 0.000000 10 H 3.422873 2.624783 4.273348 4.992134 0.000000 11 C 4.304971 4.937556 6.493983 7.565575 2.737681 12 H 2.136394 4.612500 5.153651 6.917893 4.961246 13 H 1.083306 2.735305 2.772806 4.575937 4.321862 14 H 3.437803 1.087758 2.349521 2.678904 2.320194 15 H 5.490525 3.626409 2.347597 1.087338 6.025492 16 H 5.195632 3.011686 2.395513 1.086815 5.037960 17 H 5.145326 2.851857 2.404585 1.086612 4.773814 18 H 3.376601 5.268923 6.411398 7.945683 4.269497 19 F 4.900519 5.723194 7.221023 8.339914 3.652689 20 F 4.983408 4.959217 6.599380 7.376312 2.388706 21 F 4.930822 5.796945 7.301510 8.425726 3.713714 11 12 13 14 15 11 C 0.000000 12 H 4.645956 0.000000 13 H 5.388194 2.460929 0.000000 14 H 4.969547 5.524632 3.809629 0.000000 15 H 8.541493 7.466100 5.034487 3.729403 0.000000 16 H 7.646616 7.269565 5.006085 2.804381 1.782647 17 H 7.411541 7.248213 5.028843 2.528595 1.780671 18 H 2.670520 2.473155 4.272197 5.820300 8.729799 19 F 1.331214 4.940121 5.951705 5.797990 9.271540 20 F 1.329019 5.735188 6.042456 4.698717 8.412893 21 F 1.331967 4.921210 5.984007 5.879728 9.401181 16 17 18 19 20 16 H 0.000000 17 H 1.800939 0.000000 18 H 8.168831 8.047999 0.000000 19 F 8.555012 8.093845 2.813957 0.000000 20 F 7.373277 7.103097 3.968215 2.154359 0.000000 21 F 8.393363 8.386746 2.731246 2.148975 2.155861 21 21 F 0.000000 Stoichiometry C9H8F3S(1+) Framework group C1[X(C9H8F3S)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.916023 0.249980 -0.013213 2 6 0 0.286638 -0.488038 -0.025028 3 6 0 1.490210 0.177046 -0.025367 4 6 0 1.517998 1.571063 -0.013163 5 6 0 0.336960 2.309650 -0.003118 6 6 0 -0.875730 1.658737 -0.004317 7 6 0 -2.128689 -0.483194 -0.009122 8 16 0 -3.644184 0.165597 0.023544 9 6 0 -4.723522 -1.284493 -0.013889 10 1 0 0.260383 -1.569901 -0.038930 11 6 0 2.808106 -0.568830 0.004154 12 1 0 0.376254 3.389831 0.000960 13 1 0 -1.795120 2.231688 -0.002593 14 1 0 -2.059747 -1.568691 -0.021761 15 1 0 -5.724649 -0.909890 0.185412 16 1 0 -4.681855 -1.734162 -1.002437 17 1 0 -4.427345 -1.984334 0.762788 18 1 0 2.474372 2.080646 -0.019858 19 9 0 3.478765 -0.288274 1.119338 20 9 0 2.628255 -1.884461 -0.051167 21 9 0 3.571755 -0.209072 -1.026162 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6499195 0.3057672 0.2705373 Standard basis: def2TZVP (5D, 7F) There are 522 symmetry adapted cartesian basis functions of A symmetry. There are 457 symmetry adapted basis functions of A symmetry. 457 basis functions, 745 primitive gaussians, 522 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 871.4484098102 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14111 LenP2D= 33012. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 7.45D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Initial guess from the checkpoint file: "4-thionium_3cf3_3_1_m062x.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999746 0.022314 -0.003036 -0.000500 Ang= 2.58 deg. ExpMin= 9.52D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. SCF Done: E(RM062X) = -1045.23743270 A.U. after 20 cycles NFock= 20 Conv=0.85D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14111 LenP2D= 33012. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070227 -0.000193811 -0.000912216 2 6 0.000418784 -0.000515205 0.000375824 3 6 -0.002053570 0.002095605 0.000449166 4 6 0.000425701 -0.000425030 -0.001569397 5 6 0.000812626 -0.000566538 0.000751018 6 6 -0.000736345 -0.000114169 0.000112284 7 6 0.001092239 0.000088823 0.000820603 8 16 0.000320286 0.000297923 -0.000847126 9 6 -0.001778202 -0.000158628 0.000027547 10 1 0.000023923 0.000593547 -0.000495073 11 6 -0.000741964 -0.001921302 -0.000081179 12 1 -0.000043780 0.000085780 -0.000003381 13 1 -0.000059365 0.000197043 0.000065500 14 1 -0.000140921 -0.000228992 -0.000148875 15 1 0.000200411 -0.000137069 -0.000025794 16 1 0.000460631 0.000040160 0.000020965 17 1 0.000072357 0.000061843 -0.000021863 18 1 -0.000213458 0.000446620 0.000121759 19 9 0.000229565 0.000238149 0.000752241 20 9 0.001442033 0.000066916 0.000178095 21 9 0.000339277 0.000048336 0.000429903 ------------------------------------------------------------------- Cartesian Forces: Max 0.002095605 RMS 0.000687873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001873027 RMS 0.000510566 Search for a local minimum. Step number 34 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 33 34 DE= -1.47D-05 DEPred=-1.91D-04 R= 7.69D-02 Trust test= 7.69D-02 RLast= 9.29D-01 DXMaxT set to 3.66D-01 ITU= -1 1 1 0 -1 1 1 -1 1 -1 1 1 1 1 -1 -1 -1 1 1 -1 ITU= 1 -1 1 1 0 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00000 0.00036 0.01009 0.01402 0.01694 Eigenvalues --- 0.01815 0.01997 0.02014 0.02104 0.02135 Eigenvalues --- 0.02169 0.02201 0.02820 0.04084 0.09541 Eigenvalues --- 0.10469 0.11459 0.11717 0.12882 0.14425 Eigenvalues --- 0.15966 0.15996 0.16012 0.16063 0.16248 Eigenvalues --- 0.17031 0.19887 0.21268 0.22045 0.23404 Eigenvalues --- 0.23669 0.24321 0.25002 0.25627 0.26601 Eigenvalues --- 0.28991 0.31444 0.33707 0.34465 0.34622 Eigenvalues --- 0.34822 0.34963 0.35510 0.35633 0.35707 Eigenvalues --- 0.35778 0.37468 0.37966 0.41170 0.42499 Eigenvalues --- 0.44598 0.45297 0.46313 0.49790 0.58427 Eigenvalues --- 0.59253 0.59932 Eigenvalue 1 is 1.84D-06 Eigenvector: D21 D23 D22 D38 D37 1 -0.35719 -0.34792 -0.34147 0.33881 0.33009 D39 D24 D26 D25 D16 1 0.32952 -0.31983 -0.31056 -0.30411 0.04585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.91935002D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50990 1.68793 -1.38686 0.23380 -0.04477 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.07779415 RMS(Int)= 0.00589518 Iteration 2 RMS(Cart)= 0.00628789 RMS(Int)= 0.00002889 Iteration 3 RMS(Cart)= 0.00003583 RMS(Int)= 0.00001572 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66659 -0.00078 -0.00171 -0.00128 -0.00298 2.66361 R2 2.66331 0.00055 0.00059 0.00108 0.00168 2.66499 R3 2.67790 0.00018 0.00111 0.00002 0.00112 2.67902 R4 2.59858 -0.00012 0.00072 0.00183 0.00254 2.60112 R5 2.04520 0.00050 0.00101 -0.00002 0.00099 2.04619 R6 2.63494 -0.00096 -0.00195 -0.00232 -0.00427 2.63066 R7 2.86220 -0.00187 -0.00250 -0.00143 -0.00393 2.85827 R8 2.63240 0.00077 0.00156 0.00138 0.00294 2.63534 R9 2.04786 0.00014 -0.00007 0.00026 0.00019 2.04805 R10 2.60090 -0.00032 -0.00071 -0.00106 -0.00178 2.59913 R11 2.04261 0.00001 0.00001 0.00001 0.00002 2.04263 R12 2.04715 0.00001 0.00008 -0.00000 0.00008 2.04723 R13 3.11588 -0.00107 -0.00261 -0.00099 -0.00360 3.11228 R14 2.05556 -0.00003 -0.00027 0.00003 -0.00024 2.05533 R15 3.41677 -0.00105 -0.00327 -0.00316 -0.00643 3.41033 R16 2.05477 0.00006 0.00022 0.00018 0.00040 2.05517 R17 2.05378 0.00012 0.00009 0.00016 0.00025 2.05403 R18 2.05340 0.00007 0.00038 0.00029 0.00067 2.05407 R19 2.51563 0.00004 0.00022 0.00061 0.00082 2.51646 R20 2.51148 0.00099 0.00172 0.00174 0.00346 2.51494 R21 2.51705 -0.00036 -0.00136 -0.00122 -0.00257 2.51448 A1 2.09263 -0.00012 -0.00066 -0.00032 -0.00098 2.09165 A2 2.04741 -0.00015 -0.00034 -0.00014 -0.00048 2.04693 A3 2.14315 0.00027 0.00100 0.00046 0.00146 2.14461 A4 2.08635 -0.00004 0.00020 0.00009 0.00029 2.08663 A5 2.09699 0.00037 0.00146 0.00087 0.00233 2.09932 A6 2.09984 -0.00033 -0.00165 -0.00097 -0.00261 2.09722 A7 2.09553 0.00060 0.00118 0.00038 0.00158 2.09711 A8 2.12163 -0.00177 -0.00795 -0.00313 -0.01105 2.11057 A9 2.06556 0.00118 0.00705 0.00276 0.00985 2.07541 A10 2.10977 -0.00042 -0.00147 -0.00057 -0.00205 2.10772 A11 2.08020 0.00028 0.00075 0.00096 0.00172 2.08192 A12 2.09319 0.00015 0.00074 -0.00039 0.00036 2.09354 A13 2.09009 -0.00005 0.00044 0.00056 0.00100 2.09109 A14 2.09331 -0.00002 -0.00011 -0.00077 -0.00088 2.09243 A15 2.09977 0.00007 -0.00033 0.00021 -0.00011 2.09966 A16 2.09200 0.00003 0.00030 -0.00014 0.00017 2.09217 A17 2.09950 0.00003 0.00014 0.00027 0.00041 2.09991 A18 2.09168 -0.00006 -0.00044 -0.00013 -0.00057 2.09111 A19 2.19323 -0.00017 -0.00095 -0.00060 -0.00154 2.19169 A20 2.05109 -0.00012 -0.00121 -0.00049 -0.00169 2.04939 A21 2.03884 0.00029 0.00217 0.00109 0.00326 2.04210 A22 1.80564 -0.00047 0.00222 -0.00163 0.00060 1.80624 A23 1.84370 0.00011 0.00302 -0.00110 0.00193 1.84563 A24 1.90474 0.00061 0.00663 0.00275 0.00939 1.91413 A25 1.91668 -0.00002 -0.00458 0.00151 -0.00307 1.91361 A26 1.92257 -0.00040 -0.00214 -0.00207 -0.00419 1.91838 A27 1.91966 -0.00009 -0.00056 -0.00090 -0.00146 1.91820 A28 1.95327 -0.00019 -0.00208 -0.00020 -0.00229 1.95097 A29 1.92933 -0.00097 0.00004 -0.00062 -0.00059 1.92874 A30 1.94865 -0.00166 -0.00340 -0.00311 -0.00651 1.94214 A31 1.92920 -0.00008 0.00156 -0.00016 0.00140 1.93059 A32 1.88775 0.00109 -0.00018 -0.00022 -0.00040 1.88735 A33 1.87784 0.00088 0.00143 0.00309 0.00452 1.88236 A34 1.88890 0.00088 0.00067 0.00129 0.00196 1.89086 D1 0.00199 -0.00007 -0.00243 0.00023 -0.00219 -0.00020 D2 -3.13407 -0.00013 -0.00474 0.00053 -0.00418 -3.13825 D3 -3.13821 -0.00001 -0.00401 -0.00023 -0.00424 3.14074 D4 0.00892 -0.00007 -0.00632 0.00006 -0.00624 0.00268 D5 -0.00341 0.00009 0.00299 0.00051 0.00350 0.00009 D6 3.13372 0.00015 0.00563 0.00136 0.00699 3.14071 D7 3.13671 0.00002 0.00466 0.00101 0.00567 -3.14080 D8 -0.00935 0.00009 0.00730 0.00186 0.00916 -0.00018 D9 3.12721 -0.00005 0.01249 -0.00110 0.01139 3.13861 D10 -0.00667 -0.00013 0.00665 -0.00105 0.00561 -0.00107 D11 -0.01295 0.00001 0.01086 -0.00158 0.00928 -0.00367 D12 3.13636 -0.00007 0.00502 -0.00153 0.00349 3.13984 D13 0.00077 0.00002 0.00014 -0.00072 -0.00058 0.00019 D14 3.10908 0.00050 0.01843 -0.00036 0.01813 3.12721 D15 3.13682 0.00009 0.00246 -0.00101 0.00143 3.13825 D16 -0.03805 0.00056 0.02075 -0.00066 0.02014 -0.01791 D17 -0.00218 -0.00000 0.00163 0.00047 0.00210 -0.00009 D18 -3.13498 -0.00014 -0.00332 0.00042 -0.00292 -3.13790 D19 -3.11155 -0.00041 -0.01616 0.00024 -0.01585 -3.12740 D20 0.03884 -0.00054 -0.02111 0.00018 -0.02087 0.01797 D21 -2.03750 0.00008 0.10222 0.00157 0.10378 -1.93372 D22 0.06482 -0.00031 0.09976 -0.00121 0.09855 0.16337 D23 2.16849 -0.00035 0.09941 -0.00177 0.09764 2.26613 D24 1.07136 0.00054 0.12025 0.00187 0.12212 1.19348 D25 -3.10950 0.00015 0.11779 -0.00091 0.11689 -2.99261 D26 -1.00583 0.00011 0.11744 -0.00146 0.11597 -0.88986 D27 0.00076 0.00002 -0.00107 0.00028 -0.00078 -0.00002 D28 -3.13591 -0.00011 -0.00378 -0.00000 -0.00378 -3.13968 D29 3.13349 0.00016 0.00391 0.00034 0.00428 3.13777 D30 -0.00318 0.00003 0.00121 0.00006 0.00128 -0.00190 D31 0.00203 -0.00007 -0.00124 -0.00076 -0.00201 0.00001 D32 -3.13512 -0.00013 -0.00387 -0.00161 -0.00549 -3.14061 D33 3.13868 0.00007 0.00147 -0.00048 0.00100 3.13967 D34 0.00153 0.00000 -0.00116 -0.00133 -0.00248 -0.00095 D35 3.12622 0.00014 0.00910 0.00582 0.01492 3.14115 D36 -0.02303 0.00022 0.01491 0.00576 0.02067 -0.00236 D37 2.96947 0.00007 0.16386 0.00010 0.16398 3.13345 D38 -1.24701 -0.00003 0.16647 -0.00154 0.16490 -1.08211 D39 0.90009 0.00012 0.16519 0.00100 0.16620 1.06630 Item Value Threshold Converged? Maximum Force 0.001873 0.000450 NO RMS Force 0.000511 0.000300 NO Maximum Displacement 0.319126 0.001800 NO RMS Displacement 0.078816 0.001200 NO Predicted change in Energy=-1.032422D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.248565 -0.438378 0.365910 2 6 0 -0.172819 -0.225579 -0.962210 3 6 0 -1.507886 -0.339109 -1.277379 4 6 0 -2.434552 -0.661766 -0.289913 5 6 0 -2.028581 -0.874255 1.027218 6 6 0 -0.698242 -0.764799 1.358791 7 6 0 1.634279 -0.310190 0.636401 8 16 0 2.345636 -0.509675 2.108346 9 6 0 4.094349 -0.214305 1.774289 10 1 0 0.548455 0.022347 -1.730808 11 6 0 -1.996608 -0.099255 -2.688541 12 1 0 -2.759934 -1.125848 1.782332 13 1 0 -0.382731 -0.930764 2.381804 14 1 0 2.285923 -0.056887 -0.196750 15 1 0 4.600872 -0.329179 2.729799 16 1 0 4.462269 -0.954843 1.068817 17 1 0 4.229470 0.798383 1.403200 18 1 0 -3.481776 -0.750916 -0.554418 19 9 0 -2.716242 1.019556 -2.749212 20 9 0 -0.979351 0.015851 -3.538894 21 9 0 -2.769397 -1.103790 -3.093784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409522 0.000000 3 C 2.407358 1.376454 0.000000 4 C 2.771123 2.399516 1.392087 0.000000 5 C 2.410956 2.796865 2.422534 1.394560 0.000000 6 C 1.410250 2.440056 2.790364 2.396584 1.375399 7 C 1.417674 2.414192 3.679211 4.187726 3.726586 8 S 2.727430 3.981412 5.132432 5.350232 4.520567 9 C 4.101682 5.069248 6.380697 6.862048 6.203540 10 H 2.167586 1.082795 2.136536 3.382679 3.879654 11 C 3.805979 2.514434 1.512533 2.502325 3.795854 12 H 3.395575 3.877648 3.398295 2.148358 1.080913 13 H 2.169056 3.424000 3.873712 3.379408 2.132350 14 H 2.147778 2.580658 3.954794 4.759983 4.558632 15 H 4.954036 6.035710 7.305786 7.663320 6.866260 16 H 4.303035 5.112821 6.444107 7.035494 6.491483 17 H 4.295713 5.101354 6.434023 7.029072 6.488627 18 H 3.854883 3.375125 2.142078 1.083784 2.151409 19 F 4.540885 3.348542 2.339314 2.992382 4.280283 20 F 4.118446 2.710735 2.349425 3.623901 4.768915 21 F 4.639003 3.472330 2.339973 2.858181 4.193346 6 7 8 9 10 6 C 0.000000 7 C 2.483781 0.000000 8 S 3.145173 1.646950 0.000000 9 C 4.841963 2.712181 1.804670 0.000000 10 H 3.423372 2.625505 4.272237 4.991500 0.000000 11 C 4.302278 4.927785 6.483336 7.551810 2.722018 12 H 2.135490 4.613844 5.152941 6.914634 4.960437 13 H 1.083349 2.738589 2.774182 4.574564 4.323090 14 H 3.438908 1.087632 2.349905 2.679586 2.319139 15 H 5.490905 3.630889 2.346246 1.087549 6.036777 16 H 5.172143 2.932591 2.399776 1.086946 4.910269 17 H 5.169899 2.924369 2.399390 1.086968 4.896337 18 H 3.377665 5.271271 6.411493 7.944085 4.269026 19 F 4.912427 5.670770 7.180322 8.268532 3.562277 20 F 4.967470 4.936644 6.574423 7.350191 2.367152 21 F 4.922400 5.825499 7.319746 8.461697 3.759524 11 12 13 14 15 11 C 0.000000 12 H 4.650297 0.000000 13 H 5.385573 2.459373 0.000000 14 H 4.954884 5.524501 3.812390 0.000000 15 H 8.540375 7.464170 5.031830 3.741367 0.000000 16 H 7.521094 7.259377 5.019814 2.672914 1.780317 17 H 7.504142 7.259350 5.021953 2.658704 1.780225 18 H 2.680460 2.474273 4.272917 5.820305 8.734594 19 F 1.331651 5.013937 5.964591 5.717993 9.240065 20 F 1.330850 5.726203 6.025504 4.673032 8.399669 21 F 1.330607 4.876175 5.975631 5.919887 9.425232 16 17 18 19 20 16 H 0.000000 17 H 1.799947 0.000000 18 H 8.110753 8.105301 0.000000 19 F 8.366996 8.095330 2.921941 0.000000 20 F 7.196143 7.222774 3.969529 2.155879 0.000000 21 F 8.345443 8.533772 2.660899 2.151779 2.157772 21 21 F 0.000000 Stoichiometry C9H8F3S(1+) Framework group C1[X(C9H8F3S)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.912392 0.253624 -0.004590 2 6 0 0.290570 -0.480947 -0.010826 3 6 0 1.494036 0.187105 -0.011801 4 6 0 1.521272 1.578915 -0.006424 5 6 0 0.337133 2.315510 -0.000105 6 6 0 -0.873813 1.663336 0.000828 7 6 0 -2.123613 -0.483087 -0.004929 8 16 0 -3.638312 0.163457 0.005677 9 6 0 -4.714458 -1.285231 -0.000995 10 1 0 0.269249 -1.563508 -0.018133 11 6 0 2.803403 -0.569975 0.000225 12 1 0 0.374789 3.395765 0.002231 13 1 0 -1.793711 2.235541 0.004812 14 1 0 -2.049874 -1.568200 -0.011003 15 1 0 -5.730655 -0.898098 0.014298 16 1 0 -4.550378 -1.858737 -0.909632 17 1 0 -4.531679 -1.880261 0.890089 18 1 0 2.476715 2.090480 -0.010763 19 9 0 3.424170 -0.409914 1.167411 20 9 0 2.609757 -1.872732 -0.190790 21 9 0 3.612263 -0.122221 -0.956737 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6434601 0.3069591 0.2713167 Standard basis: def2TZVP (5D, 7F) There are 522 symmetry adapted cartesian basis functions of A symmetry. There are 457 symmetry adapted basis functions of A symmetry. 457 basis functions, 745 primitive gaussians, 522 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 871.9595518864 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14120 LenP2D= 33024. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 7.44D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Initial guess from the checkpoint file: "4-thionium_3cf3_3_1_m062x.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999939 -0.010926 0.001309 0.000375 Ang= -1.26 deg. ExpMin= 9.52D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -1045.23751388 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14120 LenP2D= 33024. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002921 0.000008809 -0.000245301 2 6 -0.000097172 -0.000109720 0.000145820 3 6 0.000352763 0.000189719 -0.000060899 4 6 -0.000087271 0.000024530 -0.000207309 5 6 0.000067439 -0.000072170 0.000220459 6 6 -0.000135246 0.000000534 0.000146834 7 6 0.000067076 0.000096405 0.000001132 8 16 0.000007562 -0.000137824 0.000394815 9 6 -0.000124873 0.000146745 -0.000408276 10 1 -0.000023261 0.000023563 -0.000080739 11 6 0.000001052 -0.000128377 0.000200678 12 1 -0.000027437 0.000022093 -0.000008686 13 1 0.000018886 -0.000013383 -0.000028432 14 1 0.000086689 -0.000029040 -0.000077136 15 1 -0.000115508 -0.000022232 0.000011245 16 1 0.000012624 -0.000053553 0.000040866 17 1 0.000055669 0.000014630 0.000052435 18 1 -0.000015324 0.000020819 0.000061746 19 9 -0.000040911 -0.000314636 -0.000022876 20 9 -0.000011465 0.000068157 -0.000084445 21 9 0.000011631 0.000264931 -0.000051929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408276 RMS 0.000132483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000781150 RMS 0.000114546 Search for a local minimum. Step number 35 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 28 29 32 33 34 35 DE= -8.12D-05 DEPred=-1.03D-04 R= 7.86D-01 TightC=F SS= 1.41D+00 RLast= 3.96D-01 DXNew= 6.1592D-01 1.1888D+00 Trust test= 7.86D-01 RLast= 3.96D-01 DXMaxT set to 6.16D-01 ITU= 1 -1 1 1 0 -1 1 1 -1 1 -1 1 1 1 1 -1 -1 -1 1 1 ITU= -1 1 -1 1 1 0 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00000 0.00036 0.01015 0.01406 0.01701 Eigenvalues --- 0.01849 0.01985 0.02012 0.02100 0.02136 Eigenvalues --- 0.02166 0.02179 0.02838 0.04100 0.09453 Eigenvalues --- 0.10392 0.11450 0.11663 0.13222 0.14464 Eigenvalues --- 0.15872 0.15995 0.16013 0.16027 0.16279 Eigenvalues --- 0.17050 0.20174 0.21246 0.22088 0.23415 Eigenvalues --- 0.23642 0.24305 0.25020 0.25487 0.26690 Eigenvalues --- 0.28841 0.29914 0.33562 0.34345 0.34627 Eigenvalues --- 0.34824 0.34859 0.35497 0.35575 0.35689 Eigenvalues --- 0.35733 0.37459 0.38532 0.41142 0.42025 Eigenvalues --- 0.44935 0.45274 0.46047 0.49162 0.58354 Eigenvalues --- 0.59190 0.60336 Eigenvalue 1 is 2.52D-06 Eigenvector: D21 D23 D22 D24 D26 1 0.39938 0.39597 0.38777 0.34785 0.34445 D25 D38 D37 D39 D16 1 0.33625 -0.23725 -0.23285 -0.23210 -0.06164 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-9.53852487D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.00753 0.49217 2.52744 -2.00000 0.20487 RFO-DIIS coefs: -0.21697 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05471247 RMS(Int)= 0.00304575 Iteration 2 RMS(Cart)= 0.00322001 RMS(Int)= 0.00004995 Iteration 3 RMS(Cart)= 0.00000861 RMS(Int)= 0.00004963 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66361 -0.00009 0.00249 -0.00185 0.00063 2.66424 R2 2.66499 0.00016 -0.00174 0.00116 -0.00058 2.66441 R3 2.67902 -0.00001 -0.00040 0.00085 0.00045 2.67947 R4 2.60112 -0.00021 -0.00348 0.00199 -0.00149 2.59963 R5 2.04619 0.00005 -0.00002 -0.00012 -0.00015 2.04604 R6 2.63066 0.00009 0.00355 -0.00252 0.00103 2.63170 R7 2.85827 -0.00004 0.00062 -0.00187 -0.00125 2.85703 R8 2.63534 0.00017 -0.00237 0.00148 -0.00089 2.63445 R9 2.04805 -0.00000 0.00014 0.00037 0.00052 2.04857 R10 2.59913 -0.00006 0.00172 -0.00094 0.00078 2.59991 R11 2.04263 0.00001 -0.00004 0.00003 -0.00000 2.04263 R12 2.04723 -0.00002 0.00015 -0.00013 0.00002 2.04725 R13 3.11228 0.00003 0.00105 -0.00193 -0.00088 3.11141 R14 2.05533 0.00010 -0.00025 0.00023 -0.00001 2.05531 R15 3.41033 -0.00010 0.00321 -0.00472 -0.00151 3.40882 R16 2.05517 -0.00004 -0.00009 0.00014 0.00005 2.05522 R17 2.05403 0.00001 -0.00022 0.00032 0.00010 2.05413 R18 2.05407 0.00000 -0.00022 0.00030 0.00008 2.05415 R19 2.51646 -0.00024 -0.00117 0.00046 -0.00071 2.51574 R20 2.51494 0.00005 -0.00222 0.00180 -0.00042 2.51452 R21 2.51448 -0.00019 0.00223 -0.00113 0.00110 2.51558 A1 2.09165 0.00007 0.00027 -0.00003 0.00024 2.09189 A2 2.04693 -0.00004 0.00003 -0.00034 -0.00031 2.04662 A3 2.14461 -0.00003 -0.00030 0.00037 0.00008 2.14468 A4 2.08663 0.00000 -0.00057 -0.00005 -0.00062 2.08601 A5 2.09932 0.00007 -0.00068 0.00169 0.00101 2.10034 A6 2.09722 -0.00007 0.00125 -0.00164 -0.00039 2.09683 A7 2.09711 0.00002 0.00013 0.00048 0.00062 2.09773 A8 2.11057 0.00011 0.00861 -0.00170 0.00691 2.11749 A9 2.07541 -0.00013 -0.00870 0.00124 -0.00745 2.06796 A10 2.10772 0.00002 0.00067 -0.00059 0.00008 2.10779 A11 2.08192 0.00005 -0.00143 0.00134 -0.00009 2.08183 A12 2.09354 -0.00007 0.00076 -0.00075 0.00002 2.09356 A13 2.09109 -0.00007 -0.00113 0.00050 -0.00064 2.09045 A14 2.09243 0.00001 0.00144 -0.00087 0.00057 2.09300 A15 2.09966 0.00007 -0.00031 0.00038 0.00007 2.09973 A16 2.09217 -0.00004 0.00063 -0.00030 0.00032 2.09249 A17 2.09991 -0.00000 -0.00065 0.00085 0.00020 2.10010 A18 2.09111 0.00004 0.00002 -0.00054 -0.00052 2.09059 A19 2.19169 0.00008 0.00070 -0.00072 -0.00001 2.19167 A20 2.04939 -0.00002 0.00083 -0.00159 -0.00075 2.04864 A21 2.04210 -0.00006 -0.00154 0.00230 0.00077 2.04287 A22 1.80624 -0.00078 0.00292 -0.00265 0.00026 1.80650 A23 1.84563 -0.00023 0.00263 -0.00200 0.00064 1.84627 A24 1.91413 0.00001 -0.00048 0.00228 0.00180 1.91593 A25 1.91361 0.00013 -0.00428 0.00384 -0.00044 1.91316 A26 1.91838 0.00001 0.00176 -0.00259 -0.00080 1.91758 A27 1.91820 0.00000 0.00078 -0.00107 -0.00029 1.91792 A28 1.95097 0.00006 -0.00032 -0.00050 -0.00082 1.95015 A29 1.92874 0.00003 0.00136 -0.00133 0.00001 1.92875 A30 1.94214 0.00013 0.00545 -0.00362 0.00182 1.94396 A31 1.93059 0.00023 -0.00296 0.00024 -0.00272 1.92787 A32 1.88735 -0.00004 0.00260 0.00001 0.00259 1.88994 A33 1.88236 -0.00027 -0.00501 0.00373 -0.00129 1.88107 A34 1.89086 -0.00009 -0.00165 0.00123 -0.00040 1.89046 D1 -0.00020 -0.00001 -0.00151 0.00122 -0.00026 -0.00046 D2 -3.13825 -0.00001 -0.00225 -0.00051 -0.00268 -3.14093 D3 3.14074 -0.00000 -0.00064 0.00042 -0.00021 3.14052 D4 0.00268 -0.00000 -0.00137 -0.00131 -0.00263 0.00005 D5 0.00009 0.00001 0.00083 -0.00010 0.00072 0.00081 D6 3.14071 -0.00000 0.00104 0.00092 0.00195 -3.14052 D7 -3.14080 0.00001 -0.00009 0.00075 0.00067 -3.14013 D8 -0.00018 -0.00001 0.00012 0.00177 0.00190 0.00172 D9 3.13861 0.00000 0.00478 -0.00273 0.00207 3.14067 D10 -0.00107 -0.00003 0.00343 -0.00318 0.00026 -0.00081 D11 -0.00367 0.00001 0.00568 -0.00355 0.00212 -0.00155 D12 3.13984 -0.00003 0.00433 -0.00401 0.00031 3.14015 D13 0.00019 -0.00000 0.00114 -0.00171 -0.00059 -0.00040 D14 3.12721 0.00000 0.00924 0.00009 0.00957 3.13678 D15 3.13825 -0.00000 0.00186 0.00002 0.00182 3.14008 D16 -0.01791 0.00000 0.00996 0.00183 0.01198 -0.00593 D17 -0.00009 0.00001 -0.00009 0.00111 0.00100 0.00092 D18 -3.13790 -0.00002 -0.00249 0.00110 -0.00145 -3.13935 D19 -3.12740 0.00000 -0.00860 -0.00063 -0.00899 -3.13639 D20 0.01797 -0.00002 -0.01100 -0.00065 -0.01144 0.00653 D21 -1.93372 -0.00014 -0.09786 -0.04093 -0.13880 -2.07252 D22 0.16337 -0.00009 -0.09015 -0.04420 -0.13433 0.02904 D23 2.26613 0.00004 -0.09057 -0.04488 -0.13546 2.13067 D24 1.19348 -0.00013 -0.08959 -0.03916 -0.12875 1.06473 D25 -2.99261 -0.00008 -0.08187 -0.04242 -0.12428 -3.11689 D26 -0.88986 0.00004 -0.08229 -0.04311 -0.12541 -1.01526 D27 -0.00002 -0.00001 -0.00061 0.00002 -0.00054 -0.00056 D28 -3.13968 -0.00002 -0.00101 -0.00100 -0.00201 3.14150 D29 3.13777 0.00002 0.00180 0.00004 0.00193 3.13970 D30 -0.00190 0.00001 0.00140 -0.00098 0.00047 -0.00143 D31 0.00001 -0.00000 0.00022 -0.00052 -0.00032 -0.00030 D32 -3.14061 0.00001 0.00001 -0.00153 -0.00155 3.14103 D33 3.13967 0.00001 0.00063 0.00051 0.00115 3.14083 D34 -0.00095 0.00002 0.00042 -0.00051 -0.00007 -0.00103 D35 3.14115 -0.00000 -0.00516 0.00749 0.00233 -3.13971 D36 -0.00236 0.00004 -0.00381 0.00794 0.00413 0.00177 D37 3.13345 0.00002 0.05526 -0.02600 0.02928 -3.12046 D38 -1.08211 -0.00009 0.05865 -0.02901 0.02962 -1.05249 D39 1.06630 0.00007 0.05508 -0.02560 0.02948 1.09578 Item Value Threshold Converged? Maximum Force 0.000781 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.249519 0.001800 NO RMS Displacement 0.054891 0.001200 NO Predicted change in Energy=-3.949427D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.250075 -0.433979 0.365884 2 6 0 -0.169050 -0.225490 -0.963990 3 6 0 -1.504169 -0.330875 -1.278325 4 6 0 -2.434070 -0.641767 -0.289357 5 6 0 -2.030748 -0.849321 1.028875 6 6 0 -0.699308 -0.747275 1.360098 7 6 0 1.636904 -0.314840 0.636050 8 16 0 2.346496 -0.513934 2.108381 9 6 0 4.096162 -0.228765 1.774767 10 1 0 0.553373 0.014875 -1.733801 11 6 0 -1.999211 -0.109536 -2.689603 12 1 0 -2.764175 -1.089864 1.785574 13 1 0 -0.385809 -0.908028 2.384572 14 1 0 2.289977 -0.071085 -0.198819 15 1 0 4.605824 -0.373387 2.724579 16 1 0 4.455055 -0.953809 1.048766 17 1 0 4.240212 0.791820 1.429442 18 1 0 -3.482199 -0.723181 -0.553887 19 9 0 -2.848067 0.915177 -2.730806 20 9 0 -0.993311 0.147890 -3.521750 21 9 0 -2.642260 -1.188028 -3.131651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409858 0.000000 3 C 2.406538 1.375666 0.000000 4 C 2.770768 2.399736 1.392633 0.000000 5 C 2.411270 2.797606 2.422652 1.394088 0.000000 6 C 1.409945 2.440249 2.789707 2.396087 1.375811 7 C 1.417913 2.414453 3.678509 4.187612 3.727151 8 S 2.727208 3.981285 5.131365 5.349701 4.520850 9 C 4.101151 5.068809 6.379302 6.861130 6.203263 10 H 2.168441 1.082719 2.135529 3.382664 3.880322 11 C 3.807959 2.518070 1.511874 2.496709 3.791485 12 H 3.395793 3.878391 3.398698 2.148277 1.080911 13 H 2.168910 3.424282 3.873066 3.378781 2.132413 14 H 2.147506 2.579950 3.953274 4.759254 4.558679 15 H 4.953752 6.035465 7.304592 7.662634 6.866296 16 H 4.291667 5.095487 6.427734 7.024813 6.486676 17 H 4.307543 5.119085 6.449059 7.039566 6.494516 18 H 3.854801 3.375328 2.142736 1.084057 2.151222 19 F 4.583470 3.405861 2.338463 2.925089 4.232808 20 F 4.122897 2.713108 2.350138 3.625978 4.772724 21 F 4.600755 3.426661 2.337687 2.901790 4.218845 6 7 8 9 10 6 C 0.000000 7 C 2.483773 0.000000 8 S 3.145043 1.646486 0.000000 9 C 4.841212 2.711463 1.803871 0.000000 10 H 3.423783 2.626584 4.272855 4.992069 0.000000 11 C 4.300760 4.931881 6.486089 7.556347 2.728502 12 H 2.135901 4.614278 5.153140 6.914176 4.961106 13 H 1.083360 2.738717 2.774362 4.573983 4.323749 14 H 3.438500 1.087625 2.349996 2.679964 2.319343 15 H 5.490540 3.630409 2.346065 1.087573 6.037405 16 H 5.167886 2.919005 2.400478 1.087000 4.889187 17 H 5.174213 2.937921 2.398356 1.087011 4.919607 18 H 3.377633 5.271424 6.411329 7.943464 4.268814 19 F 4.910846 5.741396 7.241793 8.356500 3.657097 20 F 4.971941 4.941604 6.579567 7.355113 2.367845 21 F 4.913770 5.767952 7.266362 8.390438 3.689584 11 12 13 14 15 11 C 0.000000 12 H 4.644719 0.000000 13 H 5.384041 2.459367 0.000000 14 H 4.960103 5.524508 3.812377 0.000000 15 H 8.544559 7.464045 5.031685 3.741763 0.000000 16 H 7.506381 7.258008 5.021996 2.650139 1.779879 17 H 7.530563 7.261474 5.020142 2.683143 1.780100 18 H 2.671534 2.474488 4.272744 5.819736 8.734233 19 F 1.331274 4.942157 5.962707 5.812329 9.326421 20 F 1.330629 5.730242 6.030643 4.676516 8.404682 21 F 1.331188 4.919716 5.966464 5.846027 9.353812 16 17 18 19 20 16 H 0.000000 17 H 1.799525 0.000000 18 H 8.100722 8.115692 0.000000 19 F 8.432904 8.219890 2.797377 0.000000 20 F 7.196392 7.233168 3.970081 2.157415 0.000000 21 F 8.240306 8.490689 2.750718 2.150931 2.157750 21 21 F 0.000000 Stoichiometry C9H8F3S(1+) Framework group C1[X(C9H8F3S)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.913883 0.251046 -0.001171 2 6 0 0.287931 -0.486068 -0.003224 3 6 0 1.491605 0.179984 -0.003536 4 6 0 1.521575 1.572294 -0.002312 5 6 0 0.339334 2.311063 0.000337 6 6 0 -0.872889 1.660393 0.001099 7 6 0 -2.126520 -0.483792 -0.002284 8 16 0 -3.639736 0.165117 0.000929 9 6 0 -4.718172 -1.280887 0.000911 10 1 0 0.265597 -1.568554 -0.005595 11 6 0 2.804615 -0.569517 0.000501 12 1 0 0.378578 3.391261 0.001350 13 1 0 -1.791697 2.234374 0.003685 14 1 0 -2.053745 -1.568975 -0.005427 15 1 0 -5.733816 -0.892451 -0.019104 16 1 0 -4.533242 -1.877571 -0.888660 17 1 0 -4.559493 -1.854486 0.910525 18 1 0 2.478321 2.082011 -0.004695 19 9 0 3.505468 -0.276705 1.093825 20 9 0 2.611956 -1.885727 -0.031842 21 9 0 3.538542 -0.228077 -1.056302 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6484888 0.3065988 0.2711624 Standard basis: def2TZVP (5D, 7F) There are 522 symmetry adapted cartesian basis functions of A symmetry. There are 457 symmetry adapted basis functions of A symmetry. 457 basis functions, 745 primitive gaussians, 522 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 871.9968180917 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14115 LenP2D= 33024. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 7.43D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Initial guess from the checkpoint file: "4-thionium_3cf3_3_1_m062x.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999899 0.014087 -0.001706 -0.000044 Ang= 1.63 deg. ExpMin= 9.52D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -1045.23752984 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14115 LenP2D= 33024. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000241744 0.000023580 -0.000328269 2 6 -0.000007286 -0.000071408 -0.000018657 3 6 -0.000538879 0.000145425 0.000341892 4 6 0.000009685 -0.000056806 -0.000069107 5 6 0.000239075 -0.000068802 0.000284337 6 6 -0.000310478 -0.000002215 0.000215398 7 6 -0.000278811 0.000078693 -0.000300574 8 16 -0.000055264 -0.000229200 0.000679266 9 6 0.000260659 0.000191251 -0.000505278 10 1 0.000066380 0.000059942 -0.000067999 11 6 0.000188868 -0.000217905 0.000018486 12 1 -0.000018049 0.000004584 -0.000010184 13 1 0.000057390 -0.000023050 -0.000041109 14 1 0.000138832 0.000034212 -0.000024119 15 1 -0.000167225 -0.000006739 0.000034960 16 1 -0.000088213 -0.000072981 0.000054752 17 1 0.000042792 0.000028175 0.000072045 18 1 0.000116102 0.000072397 0.000094714 19 9 0.000155372 -0.000121634 -0.000151122 20 9 -0.000098173 0.000019955 -0.000058077 21 9 0.000045479 0.000212527 -0.000221353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679266 RMS 0.000191932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000791374 RMS 0.000174480 Search for a local minimum. Step number 36 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 35 36 DE= -1.60D-05 DEPred=-3.95D-05 R= 4.04D-01 Trust test= 4.04D-01 RLast= 3.27D-01 DXMaxT set to 6.16D-01 ITU= 0 1 -1 1 1 0 -1 1 1 -1 1 -1 1 1 1 1 -1 -1 -1 1 ITU= 1 -1 1 -1 1 1 0 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00029 0.00051 0.00357 0.01116 0.01464 Eigenvalues --- 0.01705 0.01914 0.02020 0.02050 0.02122 Eigenvalues --- 0.02144 0.02185 0.02808 0.04076 0.05341 Eigenvalues --- 0.10419 0.10668 0.11917 0.13051 0.13893 Eigenvalues --- 0.15653 0.15993 0.16013 0.16028 0.16313 Eigenvalues --- 0.16982 0.19997 0.20824 0.22145 0.23094 Eigenvalues --- 0.23712 0.24445 0.24547 0.25460 0.26207 Eigenvalues --- 0.27367 0.29094 0.33098 0.34373 0.34629 Eigenvalues --- 0.34764 0.34974 0.35494 0.35618 0.35689 Eigenvalues --- 0.35739 0.37323 0.39486 0.41169 0.41870 Eigenvalues --- 0.44873 0.45333 0.46033 0.49853 0.57395 Eigenvalues --- 0.58954 0.60214 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-4.29856150D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64816 -0.03370 0.04825 1.83374 -2.00000 RFO-DIIS coefs: 0.23674 0.26681 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.07970461 RMS(Int)= 0.00664847 Iteration 2 RMS(Cart)= 0.00707995 RMS(Int)= 0.00004690 Iteration 3 RMS(Cart)= 0.00004424 RMS(Int)= 0.00003701 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66424 -0.00011 -0.00145 -0.00024 -0.00169 2.66255 R2 2.66441 0.00019 0.00118 0.00053 0.00171 2.66612 R3 2.67947 -0.00015 -0.00052 -0.00026 -0.00078 2.67869 R4 2.59963 0.00001 0.00193 0.00008 0.00200 2.60163 R5 2.04604 0.00011 0.00096 -0.00009 0.00087 2.04691 R6 2.63170 0.00009 -0.00221 0.00009 -0.00212 2.62957 R7 2.85703 0.00028 0.00023 0.00046 0.00069 2.85772 R8 2.63445 0.00027 0.00213 0.00036 0.00249 2.63693 R9 2.04857 -0.00014 -0.00086 -0.00007 -0.00093 2.04764 R10 2.59991 -0.00016 -0.00154 -0.00019 -0.00172 2.59819 R11 2.04263 0.00000 0.00001 0.00001 0.00002 2.04265 R12 2.04725 -0.00002 0.00010 -0.00014 -0.00003 2.04722 R13 3.11141 0.00032 0.00040 0.00088 0.00128 3.11269 R14 2.05531 0.00011 -0.00003 0.00026 0.00023 2.05554 R15 3.40882 0.00012 0.00080 0.00043 0.00122 3.41005 R16 2.05522 -0.00004 0.00005 -0.00011 -0.00006 2.05516 R17 2.05413 -0.00002 0.00005 -0.00016 -0.00011 2.05402 R18 2.05415 0.00001 -0.00014 0.00004 -0.00010 2.05406 R19 2.51574 -0.00019 0.00066 -0.00005 0.00061 2.51636 R20 2.51452 -0.00003 0.00154 -0.00020 0.00135 2.51587 R21 2.51558 -0.00012 -0.00225 0.00003 -0.00222 2.51336 A1 2.09189 0.00006 -0.00090 0.00045 -0.00046 2.09143 A2 2.04662 0.00003 0.00051 0.00000 0.00051 2.04713 A3 2.14468 -0.00009 0.00039 -0.00045 -0.00006 2.14463 A4 2.08601 0.00006 0.00103 -0.00007 0.00095 2.08696 A5 2.10034 -0.00003 -0.00078 0.00026 -0.00050 2.09983 A6 2.09683 -0.00003 -0.00026 -0.00019 -0.00045 2.09639 A7 2.09773 -0.00008 -0.00009 -0.00031 -0.00039 2.09734 A8 2.11749 -0.00071 -0.01527 0.00098 -0.01424 2.10324 A9 2.06796 0.00079 0.01523 -0.00067 0.01461 2.08257 A10 2.10779 0.00002 -0.00098 0.00044 -0.00056 2.10724 A11 2.08183 0.00004 0.00038 0.00029 0.00068 2.08250 A12 2.09356 -0.00006 0.00059 -0.00072 -0.00012 2.09344 A13 2.09045 -0.00001 0.00103 -0.00016 0.00087 2.09132 A14 2.09300 -0.00002 -0.00066 -0.00037 -0.00103 2.09197 A15 2.09973 0.00003 -0.00037 0.00054 0.00016 2.09990 A16 2.09249 -0.00004 -0.00009 -0.00033 -0.00041 2.09208 A17 2.10010 -0.00004 -0.00061 -0.00003 -0.00064 2.09946 A18 2.09059 0.00008 0.00069 0.00036 0.00105 2.09164 A19 2.19167 0.00008 -0.00002 0.00038 0.00037 2.19204 A20 2.04864 0.00006 0.00107 0.00012 0.00119 2.04983 A21 2.04287 -0.00014 -0.00105 -0.00050 -0.00155 2.04132 A22 1.80650 -0.00077 -0.00090 -0.00215 -0.00304 1.80345 A23 1.84627 -0.00029 0.00016 -0.00178 -0.00161 1.84466 A24 1.91593 -0.00011 0.00008 -0.00131 -0.00123 1.91470 A25 1.91316 0.00014 -0.00059 0.00148 0.00089 1.91405 A26 1.91758 0.00009 -0.00043 0.00045 0.00003 1.91761 A27 1.91792 0.00002 -0.00031 0.00014 -0.00016 1.91775 A28 1.95015 0.00013 0.00103 0.00087 0.00189 1.95204 A29 1.92875 0.00015 -0.00028 0.00046 0.00021 1.92896 A30 1.94396 0.00003 -0.00379 -0.00028 -0.00406 1.93990 A31 1.92787 0.00047 0.00522 0.00013 0.00536 1.93324 A32 1.88994 -0.00020 -0.00345 -0.00041 -0.00382 1.88612 A33 1.88107 -0.00022 0.00140 0.00047 0.00189 1.88296 A34 1.89046 -0.00026 0.00079 -0.00037 0.00041 1.89087 D1 -0.00046 0.00001 -0.00023 0.00059 0.00033 -0.00013 D2 -3.14093 -0.00000 0.00146 0.00032 0.00172 -3.13920 D3 3.14052 0.00002 -0.00095 0.00173 0.00077 3.14129 D4 0.00005 0.00001 0.00074 0.00146 0.00216 0.00221 D5 0.00081 -0.00001 0.00083 -0.00094 -0.00010 0.00070 D6 -3.14052 -0.00002 0.00008 -0.00151 -0.00142 3.14124 D7 -3.14013 -0.00002 0.00159 -0.00215 -0.00057 -3.14070 D8 0.00172 -0.00003 0.00084 -0.00272 -0.00188 -0.00017 D9 3.14067 0.00002 -0.00055 -0.00161 -0.00217 3.13851 D10 -0.00081 0.00001 -0.00031 -0.00129 -0.00161 -0.00242 D11 -0.00155 0.00003 -0.00130 -0.00043 -0.00172 -0.00327 D12 3.14015 0.00002 -0.00106 -0.00011 -0.00116 3.13899 D13 -0.00040 0.00001 -0.00017 0.00027 0.00012 -0.00028 D14 3.13678 0.00004 -0.00325 0.00024 -0.00319 3.13360 D15 3.14008 0.00002 -0.00186 0.00054 -0.00128 3.13880 D16 -0.00593 0.00005 -0.00494 0.00051 -0.00458 -0.01051 D17 0.00092 -0.00002 -0.00002 -0.00079 -0.00079 0.00012 D18 -3.13935 -0.00003 0.00012 -0.00068 -0.00052 -3.13988 D19 -3.13639 -0.00005 0.00348 -0.00077 0.00254 -3.13385 D20 0.00653 -0.00006 0.00361 -0.00066 0.00281 0.00934 D21 -2.07252 0.00007 0.20166 -0.00062 0.20104 -1.87148 D22 0.02904 -0.00006 0.19473 -0.00101 0.19369 0.22273 D23 2.13067 -0.00005 0.19669 -0.00158 0.19512 2.32579 D24 1.06473 0.00011 0.19837 -0.00065 0.19773 1.26247 D25 -3.11689 -0.00003 0.19144 -0.00104 0.19038 -2.92651 D26 -1.01526 -0.00002 0.19340 -0.00161 0.19181 -0.82346 D27 -0.00056 0.00002 0.00062 0.00043 0.00102 0.00046 D28 3.14150 0.00001 0.00101 0.00019 0.00120 -3.14049 D29 3.13970 0.00003 0.00048 0.00033 0.00075 3.14045 D30 -0.00143 0.00002 0.00088 0.00008 0.00093 -0.00050 D31 -0.00030 -0.00000 -0.00101 0.00043 -0.00056 -0.00087 D32 3.14103 0.00001 -0.00027 0.00100 0.00075 -3.14141 D33 3.14083 0.00001 -0.00141 0.00068 -0.00075 3.14008 D34 -0.00103 0.00002 -0.00066 0.00124 0.00056 -0.00046 D35 -3.13971 -0.00001 -0.00467 0.00255 -0.00212 3.14136 D36 0.00177 0.00000 -0.00490 0.00223 -0.00267 -0.00090 D37 -3.12046 0.00002 -0.02259 -0.00083 -0.02341 3.13932 D38 -1.05249 -0.00010 -0.02292 -0.00197 -0.02491 -1.07740 D39 1.09578 0.00008 -0.02201 -0.00077 -0.02277 1.07301 Item Value Threshold Converged? Maximum Force 0.000791 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.387972 0.001800 NO RMS Displacement 0.080345 0.001200 NO Predicted change in Energy=-5.991448D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.246366 -0.439277 0.367581 2 6 0 -0.176648 -0.221769 -0.958664 3 6 0 -1.511810 -0.337813 -1.273696 4 6 0 -2.436752 -0.668168 -0.287974 5 6 0 -2.028812 -0.885920 1.028584 6 6 0 -0.699203 -0.773307 1.359962 7 6 0 1.631612 -0.307540 0.637848 8 16 0 2.345131 -0.511322 2.108398 9 6 0 4.091201 -0.207022 1.769389 10 1 0 0.542929 0.032888 -1.727192 11 6 0 -1.990416 -0.098834 -2.688157 12 1 0 -2.759218 -1.142848 1.782829 13 1 0 -0.382143 -0.942467 2.381964 14 1 0 2.282486 -0.049236 -0.194521 15 1 0 4.601539 -0.330063 2.721840 16 1 0 4.459084 -0.939718 1.055763 17 1 0 4.221994 0.809958 1.408658 18 1 0 -3.483977 -0.757439 -0.551537 19 9 0 -2.644029 1.058384 -2.770551 20 9 0 -0.968494 -0.057415 -3.540466 21 9 0 -2.819139 -1.064475 -3.075057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408963 0.000000 3 C 2.407336 1.376724 0.000000 4 C 2.771510 2.399410 1.391510 0.000000 5 C 2.410985 2.796562 2.422437 1.395406 0.000000 6 C 1.410850 2.439935 2.790365 2.397045 1.374901 7 C 1.417500 2.413714 3.679133 4.187934 3.726379 8 S 2.727718 3.981216 5.132704 5.351038 4.520807 9 C 4.098995 5.065277 6.377398 6.859998 6.201955 10 H 2.167709 1.083179 2.136593 3.382503 3.879737 11 C 3.802188 2.509186 1.512242 2.506838 3.799361 12 H 3.395803 3.877350 3.398007 2.148845 1.080922 13 H 2.169323 3.423658 3.873707 3.380123 2.132218 14 H 2.147993 2.580896 3.955323 4.760569 4.558872 15 H 4.951969 6.032323 7.303247 7.662301 6.865686 16 H 4.297793 5.105231 6.437409 7.030784 6.488175 17 H 4.295351 5.100659 6.433421 7.028678 6.487914 18 H 3.855057 3.375074 2.141739 1.083566 2.151928 19 F 4.521642 3.318086 2.339201 3.031028 4.311872 20 F 4.110296 2.705500 2.347778 3.620428 4.763078 21 F 4.651876 3.488844 2.341377 2.840970 4.182866 6 7 8 9 10 6 C 0.000000 7 C 2.484167 0.000000 8 S 3.145912 1.647165 0.000000 9 C 4.841103 2.709256 1.804518 0.000000 10 H 3.423940 2.625745 4.272686 4.987372 0.000000 11 C 4.302257 4.921885 6.478738 7.541054 2.712681 12 H 2.135191 4.613905 5.153562 6.914058 4.960523 13 H 1.083343 2.738664 2.774661 4.574596 4.323453 14 H 3.439645 1.087748 2.349655 2.674564 2.319889 15 H 5.490815 3.628222 2.345324 1.087542 6.033071 16 H 5.169927 2.927268 2.400075 1.086942 4.901742 17 H 5.169843 2.924555 2.399590 1.086961 4.896214 18 H 3.377728 5.271271 6.412045 7.941850 4.268812 19 F 4.919205 5.635960 7.152610 8.220440 3.506699 20 F 4.959759 4.927619 6.564739 7.336039 2.362312 21 F 4.924256 5.845323 7.337838 8.482729 3.784765 11 12 13 14 15 11 C 0.000000 12 H 4.655184 0.000000 13 H 5.385572 2.459594 0.000000 14 H 4.947562 5.524914 3.812660 0.000000 15 H 8.530851 7.464792 5.032657 3.736581 0.000000 16 H 7.504670 7.257670 5.019590 2.663409 1.779827 17 H 7.496921 7.258841 5.021592 2.658963 1.779931 18 H 2.688798 2.474486 4.273294 5.820748 8.733455 19 F 1.331598 5.058850 5.972265 5.668624 9.197413 20 F 1.331341 5.720343 6.016835 4.665221 8.385469 21 F 1.330013 4.858888 5.977702 5.945988 9.445096 16 17 18 19 20 16 H 0.000000 17 H 1.800587 0.000000 18 H 8.106100 8.104387 0.000000 19 F 8.311877 8.041751 2.987767 0.000000 20 F 7.166755 7.224079 3.968802 2.155271 0.000000 21 F 8.369693 8.555393 2.627630 2.151724 2.157698 21 21 F 0.000000 Stoichiometry C9H8F3S(1+) Framework group C1[X(C9H8F3S)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.910557 0.256787 -0.003446 2 6 0 0.293102 -0.475584 -0.007173 3 6 0 1.495960 0.194118 -0.007369 4 6 0 1.521746 1.585385 -0.004244 5 6 0 0.335771 2.320646 -0.000736 6 6 0 -0.873900 1.667156 0.000202 7 6 0 -2.120602 -0.481519 -0.003792 8 16 0 -3.636633 0.162480 0.004263 9 6 0 -4.706114 -1.290954 -0.000792 10 1 0 0.274059 -1.558584 -0.012222 11 6 0 2.800473 -0.570787 -0.000919 12 1 0 0.372295 3.400949 0.000628 13 1 0 -1.794831 2.237693 0.002751 14 1 0 -2.045814 -1.566679 -0.009243 15 1 0 -5.723732 -0.907361 0.006724 16 1 0 -4.535584 -1.868289 -0.905804 17 1 0 -4.526655 -1.880306 0.894720 18 1 0 2.476183 2.098378 -0.006063 19 9 0 3.387211 -0.482960 1.191213 20 9 0 2.602899 -1.859616 -0.269905 21 9 0 3.640438 -0.078199 -0.906872 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6377557 0.3076084 0.2716649 Standard basis: def2TZVP (5D, 7F) There are 522 symmetry adapted cartesian basis functions of A symmetry. There are 457 symmetry adapted basis functions of A symmetry. 457 basis functions, 745 primitive gaussians, 522 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 872.1045521201 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14121 LenP2D= 33028. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 7.45D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Initial guess from the checkpoint file: "4-thionium_3cf3_3_1_m062x.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999779 -0.020900 0.002439 0.000145 Ang= -2.41 deg. ExpMin= 9.52D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -1045.23747758 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14121 LenP2D= 33028. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000195072 0.000151526 0.000095825 2 6 0.000134582 0.000111843 0.000248831 3 6 0.000982502 -0.000717551 -0.000408193 4 6 -0.000114285 0.000326816 0.000101761 5 6 -0.000237446 0.000191988 -0.000129335 6 6 0.000251649 -0.000002508 -0.000012377 7 6 0.000044423 -0.000025281 0.000097672 8 16 0.000013719 -0.000033405 -0.000012757 9 6 0.000052397 0.000053000 0.000013334 10 1 -0.000109530 -0.000225997 0.000149061 11 6 -0.000248690 0.000420951 0.000106253 12 1 -0.000017509 -0.000009995 -0.000020302 13 1 -0.000009808 -0.000061695 -0.000023245 14 1 -0.000020904 -0.000002035 -0.000033735 15 1 -0.000007119 0.000009950 0.000004115 16 1 -0.000038092 -0.000007367 -0.000011790 17 1 0.000018227 -0.000013936 -0.000001563 18 1 -0.000072921 -0.000215874 -0.000022580 19 9 -0.000249684 -0.000093386 -0.000105182 20 9 -0.000163383 0.000046138 -0.000151772 21 9 -0.000013058 0.000096817 0.000115979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000982502 RMS 0.000206513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001211380 RMS 0.000199833 Search for a local minimum. Step number 37 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 28 29 32 33 34 35 36 37 DE= 5.23D-05 DEPred=-5.99D-05 R=-8.72D-01 Trust test=-8.72D-01 RLast= 4.80D-01 DXMaxT set to 3.08D-01 ITU= -1 0 1 -1 1 1 0 -1 1 1 -1 1 -1 1 1 1 1 -1 -1 -1 ITU= 1 1 -1 1 -1 1 1 0 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00025 0.00039 0.00448 0.01176 0.01673 Eigenvalues --- 0.01743 0.01990 0.02045 0.02099 0.02120 Eigenvalues --- 0.02151 0.02412 0.02790 0.04066 0.05252 Eigenvalues --- 0.10270 0.10513 0.11731 0.12947 0.13930 Eigenvalues --- 0.15342 0.15997 0.16013 0.16065 0.16256 Eigenvalues --- 0.17016 0.19635 0.21707 0.22667 0.23127 Eigenvalues --- 0.23629 0.24304 0.25108 0.25806 0.26321 Eigenvalues --- 0.27821 0.29399 0.32806 0.34336 0.34634 Eigenvalues --- 0.34776 0.34933 0.35541 0.35678 0.35701 Eigenvalues --- 0.35755 0.37340 0.39300 0.41176 0.41756 Eigenvalues --- 0.44877 0.45216 0.46327 0.51592 0.57496 Eigenvalues --- 0.59191 0.60319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-7.99570962D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 20 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.09120 0.03861 0.00000 0.47221 0.00044 En-DIIS coefs: 0.00000 0.00000 0.00000 0.39753 0.00000 Iteration 1 RMS(Cart)= 0.04529299 RMS(Int)= 0.00209220 Iteration 2 RMS(Cart)= 0.00219982 RMS(Int)= 0.00001989 Iteration 3 RMS(Cart)= 0.00000396 RMS(Int)= 0.00001972 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66255 0.00009 0.00211 -0.00129 0.00082 2.66337 R2 2.66612 -0.00011 -0.00181 0.00089 -0.00091 2.66521 R3 2.67869 0.00007 0.00006 0.00035 0.00042 2.67910 R4 2.60163 0.00013 -0.00200 0.00139 -0.00062 2.60101 R5 2.04691 -0.00023 -0.00074 -0.00005 -0.00079 2.04612 R6 2.62957 0.00011 0.00306 -0.00181 0.00125 2.63082 R7 2.85772 0.00032 0.00197 -0.00139 0.00058 2.85831 R8 2.63693 -0.00020 -0.00256 0.00116 -0.00140 2.63553 R9 2.04764 0.00009 0.00014 0.00034 0.00048 2.04812 R10 2.59819 0.00010 0.00166 -0.00076 0.00091 2.59909 R11 2.04265 -0.00000 -0.00002 0.00001 -0.00001 2.04264 R12 2.04722 -0.00002 -0.00000 -0.00005 -0.00006 2.04717 R13 3.11269 0.00002 0.00093 -0.00127 -0.00035 3.11234 R14 2.05554 0.00001 -0.00022 0.00014 -0.00008 2.05546 R15 3.41005 0.00002 0.00328 -0.00345 -0.00017 3.40987 R16 2.05516 0.00000 -0.00014 0.00016 0.00002 2.05518 R17 2.05402 -0.00000 -0.00026 0.00022 -0.00003 2.05399 R18 2.05406 -0.00001 -0.00015 0.00021 0.00006 2.05412 R19 2.51636 0.00005 -0.00040 0.00020 -0.00020 2.51616 R20 2.51587 -0.00002 -0.00234 0.00152 -0.00082 2.51505 R21 2.51336 -0.00010 0.00198 -0.00089 0.00109 2.51445 A1 2.09143 0.00006 0.00059 -0.00008 0.00052 2.09194 A2 2.04713 -0.00000 -0.00012 -0.00010 -0.00023 2.04690 A3 2.14463 -0.00006 -0.00047 0.00018 -0.00029 2.14434 A4 2.08696 -0.00002 -0.00035 -0.00006 -0.00042 2.08654 A5 2.09983 -0.00002 -0.00131 0.00126 -0.00004 2.09979 A6 2.09639 0.00004 0.00165 -0.00120 0.00046 2.09685 A7 2.09734 -0.00013 -0.00074 0.00040 -0.00032 2.09702 A8 2.10324 0.00121 0.00995 -0.00073 0.00927 2.11252 A9 2.08257 -0.00108 -0.00941 0.00036 -0.00899 2.07358 A10 2.10724 0.00012 0.00113 -0.00043 0.00069 2.10793 A11 2.08250 -0.00002 -0.00127 0.00104 -0.00022 2.08229 A12 2.09344 -0.00010 0.00012 -0.00061 -0.00048 2.09297 A13 2.09132 -0.00000 -0.00071 0.00028 -0.00043 2.09089 A14 2.09197 -0.00003 0.00092 -0.00065 0.00026 2.09223 A15 2.09990 0.00003 -0.00021 0.00037 0.00016 2.10006 A16 2.09208 -0.00003 0.00008 -0.00012 -0.00003 2.09205 A17 2.09946 0.00003 0.00004 0.00036 0.00040 2.09987 A18 2.09164 -0.00000 -0.00013 -0.00024 -0.00037 2.09127 A19 2.19204 0.00005 0.00026 -0.00033 -0.00007 2.19197 A20 2.04983 -0.00006 0.00032 -0.00101 -0.00068 2.04915 A21 2.04132 0.00001 -0.00060 0.00134 0.00075 2.04206 A22 1.80345 0.00004 0.00384 -0.00207 0.00177 1.80522 A23 1.84466 -0.00001 0.00169 -0.00125 0.00044 1.84510 A24 1.91470 -0.00006 -0.00258 0.00251 -0.00007 1.91463 A25 1.91405 0.00004 -0.00235 0.00206 -0.00029 1.91377 A26 1.91761 0.00003 0.00276 -0.00228 0.00048 1.91809 A27 1.91775 -0.00000 0.00123 -0.00097 0.00026 1.91801 A28 1.95204 0.00000 -0.00067 -0.00010 -0.00077 1.95127 A29 1.92896 0.00021 0.00032 -0.00034 -0.00002 1.92894 A30 1.93990 0.00046 0.00480 -0.00206 0.00274 1.94264 A31 1.93324 -0.00028 -0.00223 -0.00080 -0.00303 1.93021 A32 1.88612 -0.00014 0.00117 0.00065 0.00182 1.88794 A33 1.88296 -0.00021 -0.00329 0.00214 -0.00114 1.88181 A34 1.89087 -0.00006 -0.00098 0.00059 -0.00039 1.89048 D1 -0.00013 0.00002 -0.00006 0.00045 0.00041 0.00028 D2 -3.13920 0.00004 0.00163 -0.00100 0.00065 -3.13855 D3 3.14129 -0.00001 0.00004 -0.00003 0.00001 3.14130 D4 0.00221 0.00001 0.00172 -0.00148 0.00026 0.00247 D5 0.00070 -0.00003 -0.00103 -0.00006 -0.00110 -0.00040 D6 3.14124 -0.00005 -0.00207 0.00111 -0.00097 3.14028 D7 -3.14070 0.00001 -0.00113 0.00045 -0.00068 -3.14138 D8 -0.00017 -0.00002 -0.00217 0.00162 -0.00054 -0.00071 D9 3.13851 0.00002 0.00131 0.00053 0.00184 3.14035 D10 -0.00242 0.00002 0.00258 -0.00049 0.00209 -0.00033 D11 -0.00327 -0.00001 0.00140 0.00003 0.00143 -0.00184 D12 3.13899 -0.00001 0.00267 -0.00099 0.00168 3.14067 D13 -0.00028 -0.00001 0.00089 -0.00054 0.00035 0.00007 D14 3.13360 -0.00019 -0.01026 0.00538 -0.00480 3.12880 D15 3.13880 -0.00004 -0.00080 0.00092 0.00010 3.13891 D16 -0.01051 -0.00021 -0.01195 0.00684 -0.00504 -0.01555 D17 0.00012 0.00001 -0.00066 0.00024 -0.00043 -0.00031 D18 -3.13988 0.00006 0.00217 -0.00045 0.00169 -3.13818 D19 -3.13385 0.00018 0.01004 -0.00561 0.00452 -3.12933 D20 0.00934 0.00022 0.01287 -0.00630 0.00665 0.01599 D21 -1.87148 -0.00016 -0.06983 -0.04047 -0.11030 -1.98178 D22 0.22273 0.00010 -0.06497 -0.04124 -0.10622 0.11652 D23 2.32579 0.00014 -0.06451 -0.04241 -0.10692 2.21886 D24 1.26247 -0.00033 -0.08075 -0.03460 -0.11535 1.14712 D25 -2.92651 -0.00007 -0.07589 -0.03537 -0.11126 -3.03777 D26 -0.82346 -0.00003 -0.07543 -0.03654 -0.11197 -0.93542 D27 0.00046 -0.00002 -0.00044 0.00016 -0.00027 0.00020 D28 -3.14049 0.00003 0.00126 -0.00055 0.00071 -3.13978 D29 3.14045 -0.00007 -0.00329 0.00085 -0.00241 3.13804 D30 -0.00050 -0.00002 -0.00160 0.00014 -0.00143 -0.00194 D31 -0.00087 0.00003 0.00127 -0.00024 0.00102 0.00016 D32 -3.14141 0.00005 0.00230 -0.00141 0.00089 -3.14052 D33 3.14008 -0.00002 -0.00043 0.00047 0.00005 3.14013 D34 -0.00046 0.00000 0.00060 -0.00070 -0.00009 -0.00055 D35 3.14136 0.00002 -0.00335 0.00598 0.00263 -3.13920 D36 -0.00090 0.00001 -0.00460 0.00699 0.00238 0.00148 D37 3.13932 0.00001 0.02252 -0.00048 0.02205 -3.12182 D38 -1.07740 0.00000 0.02543 -0.00259 0.02283 -1.05456 D39 1.07301 -0.00001 0.02134 0.00031 0.02164 1.09465 Item Value Threshold Converged? Maximum Force 0.001211 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.221987 0.001800 NO RMS Displacement 0.045378 0.001200 NO Predicted change in Energy=-3.499970D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.248991 -0.437918 0.366167 2 6 0 -0.171189 -0.228385 -0.962719 3 6 0 -1.506552 -0.338130 -1.277732 4 6 0 -2.434536 -0.653947 -0.289174 5 6 0 -2.029679 -0.863600 1.028864 6 6 0 -0.699000 -0.757842 1.360196 7 6 0 1.635057 -0.313188 0.636713 8 16 0 2.345999 -0.512027 2.108981 9 6 0 4.094247 -0.217016 1.773495 10 1 0 0.550730 0.014799 -1.732177 11 6 0 -1.996612 -0.104141 -2.689432 12 1 0 -2.762350 -1.109753 1.784497 13 1 0 -0.384013 -0.921602 2.383687 14 1 0 2.287528 -0.064116 -0.197158 15 1 0 4.604638 -0.359779 2.723174 16 1 0 4.455133 -0.940579 1.047120 17 1 0 4.233023 0.804524 1.428895 18 1 0 -3.482210 -0.740041 -0.553053 19 9 0 -2.761336 0.984500 -2.743608 20 9 0 -0.980440 0.060055 -3.533080 21 9 0 -2.725730 -1.135214 -3.108657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409395 0.000000 3 C 2.407133 1.376398 0.000000 4 C 2.770822 2.399480 1.392171 0.000000 5 C 2.410956 2.797121 2.422842 1.394664 0.000000 6 C 1.410366 2.440255 2.790513 2.396518 1.375380 7 C 1.417721 2.414104 3.679053 4.187478 3.726530 8 S 2.727698 3.981461 5.132467 5.350215 4.520709 9 C 4.100654 5.067637 6.379154 6.860796 6.202823 10 H 2.167729 1.082761 2.136232 3.382498 3.879877 11 C 3.806681 2.515779 1.512550 2.501060 3.795207 12 H 3.395761 3.877901 3.398481 2.148332 1.080916 13 H 2.169109 3.424073 3.873825 3.379418 2.132399 14 H 2.147719 2.580380 3.954462 4.759649 4.558572 15 H 4.953106 6.034203 7.304407 7.662294 6.865762 16 H 4.290454 5.094068 6.427251 7.023914 6.485294 17 H 4.306456 5.117011 6.447806 7.038128 6.493389 18 H 3.854621 3.375274 2.142409 1.083820 2.151180 19 F 4.555880 3.369201 2.339364 2.969100 4.264075 20 F 4.118690 2.710137 2.349881 3.625896 4.771307 21 F 4.627050 3.457321 2.339664 2.875048 4.204443 6 7 8 9 10 6 C 0.000000 7 C 2.483741 0.000000 8 S 3.145334 1.646982 0.000000 9 C 4.841336 2.710930 1.804426 0.000000 10 H 3.423678 2.625830 4.272591 4.989990 0.000000 11 C 4.302396 4.929093 6.484552 7.551756 2.723864 12 H 2.135716 4.614012 5.153426 6.914479 4.960657 13 H 1.083313 2.738381 2.774200 4.574231 4.323301 14 H 3.438889 1.087703 2.349962 2.677888 2.319263 15 H 5.490423 3.629587 2.345605 1.087553 6.035283 16 H 5.166865 2.918027 2.399927 1.086924 4.886881 17 H 5.174028 2.937050 2.399309 1.086993 4.916841 18 H 3.377439 5.271069 6.411430 7.942864 4.269042 19 F 4.912249 5.695510 7.202228 8.297402 3.596261 20 F 4.969136 4.936326 6.574597 7.347718 2.364271 21 F 4.921452 5.806891 7.303051 8.437451 3.735293 11 12 13 14 15 11 C 0.000000 12 H 4.649048 0.000000 13 H 5.385653 2.459861 0.000000 14 H 4.956500 5.524634 3.812240 0.000000 15 H 8.540384 7.464321 5.031654 3.739619 0.000000 16 H 7.502430 7.257024 5.020369 2.648570 1.780124 17 H 7.522941 7.261278 5.020773 2.680211 1.780129 18 H 2.678710 2.473666 4.272731 5.820087 8.733578 19 F 1.331494 4.988951 5.964398 5.751090 9.270942 20 F 1.330905 5.728899 6.027231 4.671554 8.397028 21 F 1.330592 4.893357 5.974539 5.895493 9.399248 16 17 18 19 20 16 H 0.000000 17 H 1.800131 0.000000 18 H 8.099517 8.114100 0.000000 19 F 8.375737 8.146363 2.879624 0.000000 20 F 7.178088 7.235719 3.972351 2.156260 0.000000 21 F 8.298985 8.530897 2.694353 2.151213 2.157508 21 21 F 0.000000 Stoichiometry C9H8F3S(1+) Framework group C1[X(C9H8F3S)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.912890 0.253126 -0.004310 2 6 0 0.289550 -0.482058 -0.010062 3 6 0 1.493283 0.185399 -0.010144 4 6 0 1.521050 1.577282 -0.004495 5 6 0 0.337256 2.314634 0.000932 6 6 0 -0.873930 1.662944 0.000957 7 6 0 -2.124548 -0.482956 -0.004857 8 16 0 -3.639123 0.164001 0.002856 9 6 0 -4.714001 -1.285340 0.002304 10 1 0 0.268131 -1.564586 -0.016972 11 6 0 2.803778 -0.569784 0.000351 12 1 0 0.375767 3.394861 0.003585 13 1 0 -1.793666 2.235346 0.004163 14 1 0 -2.051119 -1.568165 -0.009990 15 1 0 -5.730271 -0.898402 -0.013368 16 1 0 -4.529888 -1.877716 -0.890218 17 1 0 -4.551468 -1.861321 0.909709 18 1 0 2.476536 2.088850 -0.007860 19 9 0 3.452475 -0.363008 1.144603 20 9 0 2.608382 -1.879270 -0.135207 21 9 0 3.588548 -0.159096 -0.992597 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6443881 0.3068711 0.2712676 Standard basis: def2TZVP (5D, 7F) There are 522 symmetry adapted cartesian basis functions of A symmetry. There are 457 symmetry adapted basis functions of A symmetry. 457 basis functions, 745 primitive gaussians, 522 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 871.9512474855 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14118 LenP2D= 33030. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 7.44D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Initial guess from the checkpoint file: "4-thionium_3cf3_3_1_m062x.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999928 0.011943 -0.001284 -0.000143 Ang= 1.38 deg. ExpMin= 9.52D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -1045.23752891 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14118 LenP2D= 33030. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090488 -0.000088006 -0.000029235 2 6 -0.000237244 -0.000083504 -0.000063625 3 6 0.000224145 0.000327952 0.000015338 4 6 -0.000041376 -0.000105048 -0.000040177 5 6 0.000003711 -0.000079382 0.000061211 6 6 -0.000069383 0.000034066 0.000035868 7 6 -0.000052967 0.000055541 -0.000065794 8 16 -0.000039908 -0.000060041 0.000269033 9 6 0.000012461 0.000060603 -0.000256924 10 1 0.000012715 0.000060788 -0.000055288 11 6 0.000155870 -0.000106969 0.000101832 12 1 -0.000002465 0.000018860 0.000007704 13 1 0.000019098 0.000017108 0.000002167 14 1 0.000064729 0.000000300 -0.000019511 15 1 -0.000058379 -0.000011129 -0.000001140 16 1 0.000020366 -0.000033676 0.000026580 17 1 0.000003925 0.000004801 0.000036328 18 1 -0.000018717 0.000081003 0.000023543 19 9 0.000026532 -0.000253263 0.000026198 20 9 -0.000043379 0.000047760 -0.000012524 21 9 -0.000070223 0.000112236 -0.000061585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327952 RMS 0.000097256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000454289 RMS 0.000074364 Search for a local minimum. Step number 38 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 28 29 33 34 35 36 37 38 DE= -5.13D-05 DEPred=-3.50D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.74D-01 DXNew= 5.1793D-01 8.2125D-01 Trust test= 1.47D+00 RLast= 2.74D-01 DXMaxT set to 5.18D-01 ITU= 1 -1 0 1 -1 1 1 0 -1 1 1 -1 1 -1 1 1 1 1 -1 -1 ITU= -1 1 1 -1 1 -1 1 1 0 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00023 0.00031 0.00415 0.01172 0.01570 Eigenvalues --- 0.01727 0.01968 0.02011 0.02057 0.02119 Eigenvalues --- 0.02139 0.02234 0.02804 0.04093 0.05408 Eigenvalues --- 0.10317 0.10507 0.11757 0.12924 0.13758 Eigenvalues --- 0.15435 0.15989 0.16012 0.16035 0.16267 Eigenvalues --- 0.16967 0.19755 0.21708 0.22497 0.23008 Eigenvalues --- 0.23627 0.24544 0.25039 0.25812 0.26621 Eigenvalues --- 0.27830 0.29133 0.32631 0.34336 0.34643 Eigenvalues --- 0.34774 0.34986 0.35529 0.35661 0.35693 Eigenvalues --- 0.35736 0.37363 0.38837 0.41169 0.41683 Eigenvalues --- 0.43838 0.45158 0.46275 0.48832 0.57556 Eigenvalues --- 0.59173 0.59853 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-4.67551192D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.48554 0.00000 0.51446 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01822728 RMS(Int)= 0.00035140 Iteration 2 RMS(Cart)= 0.00036942 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66337 0.00003 0.00045 0.00000 0.00045 2.66382 R2 2.66521 0.00006 -0.00041 0.00000 -0.00041 2.66480 R3 2.67910 -0.00005 0.00019 0.00000 0.00019 2.67929 R4 2.60101 -0.00025 -0.00071 0.00000 -0.00071 2.60030 R5 2.04612 0.00006 -0.00004 0.00000 -0.00004 2.04608 R6 2.63082 0.00008 0.00045 0.00000 0.00045 2.63127 R7 2.85831 -0.00010 -0.00066 0.00000 -0.00066 2.85765 R8 2.63553 0.00005 -0.00056 0.00000 -0.00056 2.63497 R9 2.04812 0.00001 0.00023 0.00000 0.00023 2.04835 R10 2.59909 -0.00001 0.00042 0.00000 0.00042 2.59951 R11 2.04264 0.00000 -0.00001 0.00000 -0.00001 2.04263 R12 2.04717 0.00000 0.00005 0.00000 0.00005 2.04721 R13 3.11234 0.00005 -0.00048 0.00000 -0.00048 3.11186 R14 2.05546 0.00005 -0.00008 0.00000 -0.00008 2.05538 R15 3.40987 0.00001 -0.00054 0.00000 -0.00054 3.40933 R16 2.05518 -0.00002 0.00002 0.00000 0.00002 2.05520 R17 2.05399 0.00001 0.00007 0.00000 0.00007 2.05406 R18 2.05412 -0.00001 0.00002 0.00000 0.00002 2.05414 R19 2.51616 -0.00022 -0.00021 0.00000 -0.00021 2.51595 R20 2.51505 -0.00002 -0.00027 0.00000 -0.00027 2.51478 R21 2.51445 -0.00003 0.00058 0.00000 0.00058 2.51503 A1 2.09194 0.00002 -0.00003 0.00000 -0.00003 2.09191 A2 2.04690 -0.00001 -0.00015 0.00000 -0.00015 2.04676 A3 2.14434 -0.00000 0.00018 0.00000 0.00018 2.14452 A4 2.08654 -0.00001 -0.00027 0.00000 -0.00027 2.08627 A5 2.09979 0.00003 0.00028 0.00000 0.00028 2.10007 A6 2.09685 -0.00003 -0.00001 0.00000 -0.00001 2.09684 A7 2.09702 0.00005 0.00036 0.00000 0.00037 2.09739 A8 2.11252 -0.00002 0.00256 0.00000 0.00256 2.11508 A9 2.07358 -0.00003 -0.00289 0.00000 -0.00289 2.07069 A10 2.10793 -0.00000 -0.00007 0.00000 -0.00007 2.10786 A11 2.08229 0.00001 -0.00024 0.00000 -0.00024 2.08205 A12 2.09297 -0.00001 0.00031 0.00000 0.00031 2.09327 A13 2.09089 -0.00005 -0.00023 0.00000 -0.00023 2.09067 A14 2.09223 0.00003 0.00040 0.00000 0.00040 2.09263 A15 2.10006 0.00003 -0.00017 0.00000 -0.00017 2.09989 A16 2.09205 -0.00001 0.00023 0.00000 0.00023 2.09228 A17 2.09987 -0.00002 0.00012 0.00000 0.00012 2.09999 A18 2.09127 0.00002 -0.00035 0.00000 -0.00035 2.09092 A19 2.19197 0.00006 -0.00015 0.00000 -0.00015 2.19182 A20 2.04915 0.00001 -0.00026 0.00000 -0.00026 2.04889 A21 2.04206 -0.00007 0.00041 0.00000 0.00041 2.04248 A22 1.80522 -0.00045 0.00066 0.00000 0.00066 1.80588 A23 1.84510 -0.00011 0.00060 0.00000 0.00060 1.84570 A24 1.91463 0.00003 0.00067 0.00000 0.00067 1.91530 A25 1.91377 0.00002 -0.00031 0.00000 -0.00031 1.91346 A26 1.91809 -0.00000 -0.00027 0.00000 -0.00027 1.91783 A27 1.91801 0.00001 -0.00005 0.00000 -0.00005 1.91796 A28 1.95127 0.00005 -0.00058 0.00000 -0.00058 1.95070 A29 1.92894 -0.00006 -0.00010 0.00000 -0.00010 1.92885 A30 1.94264 0.00008 0.00068 0.00000 0.00068 1.94332 A31 1.93021 0.00018 -0.00120 0.00000 -0.00120 1.92901 A32 1.88794 -0.00000 0.00103 0.00000 0.00103 1.88897 A33 1.88181 -0.00016 -0.00038 0.00000 -0.00038 1.88143 A34 1.89048 -0.00005 -0.00001 0.00000 -0.00001 1.89047 D1 0.00028 -0.00002 -0.00038 0.00000 -0.00038 -0.00010 D2 -3.13855 -0.00002 -0.00122 0.00000 -0.00123 -3.13978 D3 3.14130 -0.00001 -0.00040 0.00000 -0.00040 3.14090 D4 0.00247 -0.00001 -0.00124 0.00000 -0.00124 0.00122 D5 -0.00040 0.00002 0.00062 0.00000 0.00062 0.00022 D6 3.14028 0.00002 0.00123 0.00000 0.00123 3.14150 D7 -3.14138 0.00001 0.00064 0.00000 0.00064 -3.14074 D8 -0.00071 0.00001 0.00125 0.00000 0.00125 0.00054 D9 3.14035 0.00000 0.00017 0.00000 0.00017 3.14052 D10 -0.00033 -0.00002 -0.00025 0.00000 -0.00025 -0.00057 D11 -0.00184 0.00002 0.00015 0.00000 0.00015 -0.00169 D12 3.14067 -0.00001 -0.00027 0.00000 -0.00027 3.14041 D13 0.00007 0.00000 -0.00024 0.00000 -0.00024 -0.00017 D14 3.12880 0.00004 0.00411 0.00000 0.00410 3.13290 D15 3.13891 0.00001 0.00060 0.00000 0.00060 3.13951 D16 -0.01555 0.00005 0.00495 0.00000 0.00494 -0.01060 D17 -0.00031 0.00001 0.00063 0.00000 0.00063 0.00032 D18 -3.13818 -0.00003 -0.00060 0.00000 -0.00060 -3.13878 D19 -3.12933 -0.00003 -0.00363 0.00000 -0.00364 -3.13297 D20 0.01599 -0.00007 -0.00487 0.00000 -0.00487 0.01112 D21 -1.98178 -0.00010 -0.04668 0.00000 -0.04668 -2.02846 D22 0.11652 -0.00009 -0.04500 0.00000 -0.04500 0.07151 D23 2.21886 0.00003 -0.04537 0.00000 -0.04537 2.17349 D24 1.14712 -0.00006 -0.04238 0.00000 -0.04238 1.10474 D25 -3.03777 -0.00005 -0.04070 0.00000 -0.04070 -3.07847 D26 -0.93542 0.00007 -0.04108 0.00000 -0.04107 -0.97650 D27 0.00020 -0.00001 -0.00039 0.00000 -0.00039 -0.00019 D28 -3.13978 -0.00003 -0.00098 0.00000 -0.00098 -3.14076 D29 3.13804 0.00004 0.00085 0.00000 0.00085 3.13889 D30 -0.00194 0.00001 0.00026 0.00000 0.00026 -0.00168 D31 0.00016 -0.00001 -0.00024 0.00000 -0.00024 -0.00008 D32 -3.14052 -0.00001 -0.00084 0.00000 -0.00084 -3.14136 D33 3.14013 0.00001 0.00036 0.00000 0.00036 3.14049 D34 -0.00055 0.00001 -0.00025 0.00000 -0.00025 -0.00079 D35 -3.13920 -0.00004 -0.00026 0.00000 -0.00026 -3.13946 D36 0.00148 -0.00001 0.00015 0.00000 0.00015 0.00163 D37 -3.12182 -0.00000 0.00070 0.00000 0.00070 -3.12112 D38 -1.05456 -0.00005 0.00107 0.00000 0.00107 -1.05350 D39 1.09465 0.00004 0.00058 0.00000 0.00058 1.09523 Item Value Threshold Converged? Maximum Force 0.000454 0.000450 NO RMS Force 0.000074 0.000300 YES Maximum Displacement 0.085721 0.001800 NO RMS Displacement 0.018236 0.001200 NO Predicted change in Energy=-7.638689D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.249555 -0.435901 0.366022 2 6 0 -0.170093 -0.226879 -0.963365 3 6 0 -1.505329 -0.334422 -1.278027 4 6 0 -2.434288 -0.647773 -0.289265 5 6 0 -2.030211 -0.856372 1.028866 6 6 0 -0.699142 -0.752483 1.360141 7 6 0 1.636012 -0.314003 0.636372 8 16 0 2.346271 -0.512993 2.108664 9 6 0 4.095244 -0.222968 1.774143 10 1 0 0.552075 0.014908 -1.732999 11 6 0 -1.997958 -0.106921 -2.689521 12 1 0 -2.763263 -1.099691 1.785043 13 1 0 -0.384915 -0.914717 2.384134 14 1 0 2.288786 -0.067615 -0.198008 15 1 0 4.605270 -0.366698 2.723885 16 1 0 4.455130 -0.947257 1.047937 17 1 0 4.236694 0.798100 1.429202 18 1 0 -3.482196 -0.731493 -0.553479 19 9 0 -2.806634 0.949668 -2.736854 20 9 0 -0.986095 0.105417 -3.527361 21 9 0 -2.683213 -1.163306 -3.120529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409633 0.000000 3 C 2.406827 1.376021 0.000000 4 C 2.770795 2.399612 1.392409 0.000000 5 C 2.411118 2.797371 2.422744 1.394368 0.000000 6 C 1.410150 2.440252 2.790097 2.396296 1.375602 7 C 1.417820 2.414284 3.678773 4.187547 3.726850 8 S 2.727446 3.981371 5.131899 5.349951 4.520782 9 C 4.100910 5.068240 6.379230 6.860969 6.203050 10 H 2.168095 1.082739 2.135871 3.382584 3.880107 11 C 3.807347 2.516962 1.512202 2.498826 3.793299 12 H 3.395778 3.878154 3.398593 2.148304 1.080913 13 H 2.169007 3.424181 3.873434 3.379091 2.132406 14 H 2.147609 2.580159 3.953851 4.759447 4.558628 15 H 4.953439 6.034853 7.304503 7.662470 6.866038 16 H 4.291078 5.094798 6.427499 7.024377 6.486006 17 H 4.307016 5.118079 6.448451 7.038869 6.493970 18 H 3.854714 3.375303 2.142577 1.083942 2.151202 19 F 4.570332 3.388344 2.338901 2.946379 4.247971 20 F 4.120472 2.711154 2.350014 3.626268 4.772255 21 F 4.613706 3.441805 2.338647 2.888562 4.211662 6 7 8 9 10 6 C 0.000000 7 C 2.483758 0.000000 8 S 3.145184 1.646727 0.000000 9 C 4.841272 2.711204 1.804141 0.000000 10 H 3.423733 2.626218 4.272727 4.991060 0.000000 11 C 4.301562 4.930537 6.485353 7.554130 2.726251 12 H 2.135812 4.614150 5.153279 6.914324 4.960889 13 H 1.083338 2.738553 2.774282 4.574103 4.323533 14 H 3.438689 1.087663 2.349980 2.678956 2.319304 15 H 5.490484 3.630010 2.345842 1.087563 6.036375 16 H 5.167391 2.918530 2.400211 1.086963 4.888067 17 H 5.174124 2.937498 2.398819 1.087002 4.918264 18 H 3.377539 5.271252 6.411379 7.943174 4.268925 19 F 4.911640 5.719495 7.222939 8.328270 3.628006 20 F 4.970514 4.938424 6.576615 7.350767 2.365141 21 F 4.917491 5.787169 7.284441 8.413651 3.712211 11 12 13 14 15 11 C 0.000000 12 H 4.646828 0.000000 13 H 5.384832 2.459607 0.000000 14 H 4.958362 5.524570 3.812311 0.000000 15 H 8.542544 7.464180 5.031670 3.740723 0.000000 16 H 7.504472 7.257531 5.021206 2.649376 1.779998 17 H 7.526874 7.261380 5.020449 2.681720 1.780114 18 H 2.675020 2.474090 4.272738 5.819907 8.733916 19 F 1.331381 4.964807 5.963654 5.783070 9.299936 20 F 1.330763 5.729943 6.028918 4.673261 8.400257 21 F 1.330899 4.906638 5.970367 5.870471 9.376233 16 17 18 19 20 16 H 0.000000 17 H 1.799819 0.000000 18 H 8.100137 8.114921 0.000000 19 F 8.405723 8.184587 2.837219 0.000000 20 F 7.186681 7.233591 3.971765 2.156855 0.000000 21 F 8.269142 8.510715 2.722974 2.151069 2.157633 21 21 F 0.000000 Stoichiometry C9H8F3S(1+) Framework group C1[X(C9H8F3S)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.913408 0.252050 -0.002703 2 6 0 0.288710 -0.484131 -0.006555 3 6 0 1.492413 0.182602 -0.006760 4 6 0 1.521316 1.574707 -0.003389 5 6 0 0.338321 2.312791 0.000614 6 6 0 -0.873399 1.661627 0.001022 7 6 0 -2.125572 -0.483389 -0.003536 8 16 0 -3.639448 0.164576 0.001867 9 6 0 -4.716161 -1.283046 0.001597 10 1 0 0.266819 -1.566639 -0.011128 11 6 0 2.804208 -0.569659 0.000412 12 1 0 0.377211 3.393003 0.002422 13 1 0 -1.792657 2.234843 0.003913 14 1 0 -2.052482 -1.568586 -0.007645 15 1 0 -5.732110 -0.895334 -0.016307 16 1 0 -4.531629 -1.877641 -0.889411 17 1 0 -4.555609 -1.857804 0.910140 18 1 0 2.477451 2.085320 -0.006254 19 9 0 3.480142 -0.318218 1.119548 20 9 0 2.609561 -1.883522 -0.082090 21 9 0 3.563143 -0.194003 -1.026326 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6465029 0.3067290 0.2712122 Standard basis: def2TZVP (5D, 7F) There are 522 symmetry adapted cartesian basis functions of A symmetry. There are 457 symmetry adapted basis functions of A symmetry. 457 basis functions, 745 primitive gaussians, 522 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 871.9740759306 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14119 LenP2D= 33031. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 7.43D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Initial guess from the checkpoint file: "4-thionium_3cf3_3_1_m062x.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999989 0.004638 -0.000598 0.000002 Ang= 0.54 deg. ExpMin= 9.52D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -1045.23753365 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14119 LenP2D= 33031. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000167535 -0.000031401 -0.000175287 2 6 -0.000124064 -0.000077370 -0.000039393 3 6 -0.000135126 0.000230390 0.000172397 4 6 -0.000016531 -0.000078139 -0.000053314 5 6 0.000115783 -0.000072437 0.000169654 6 6 -0.000186052 0.000016205 0.000125679 7 6 -0.000170836 0.000066960 -0.000186397 8 16 -0.000046789 -0.000147352 0.000480725 9 6 0.000139805 0.000128277 -0.000384775 10 1 0.000037666 0.000058289 -0.000058449 11 6 0.000150917 -0.000146115 0.000064254 12 1 -0.000010595 0.000011520 -0.000001772 13 1 0.000038468 -0.000003766 -0.000019974 14 1 0.000102677 0.000017801 -0.000021925 15 1 -0.000114376 -0.000009029 0.000017436 16 1 -0.000035449 -0.000053975 0.000041143 17 1 0.000023943 0.000016802 0.000054722 18 1 0.000045553 0.000075305 0.000059975 19 9 0.000097672 -0.000195026 -0.000066278 20 9 -0.000072246 0.000024360 -0.000045503 21 9 -0.000007956 0.000168699 -0.000132920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000480725 RMS 0.000126560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000614096 RMS 0.000109440 Search for a local minimum. Step number 39 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 34 35 36 37 38 39 DE= -4.74D-06 DEPred=-7.64D-06 R= 6.20D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 8.7105D-01 3.2198D-01 Trust test= 6.20D-01 RLast= 1.07D-01 DXMaxT set to 5.18D-01 ITU= 1 1 -1 0 1 -1 1 1 0 -1 1 1 -1 1 -1 1 1 1 1 -1 ITU= -1 -1 1 1 -1 1 -1 1 1 0 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00028 0.00063 0.00439 0.01163 0.01501 Eigenvalues --- 0.01727 0.01935 0.01997 0.02053 0.02120 Eigenvalues --- 0.02146 0.02202 0.02786 0.04078 0.05460 Eigenvalues --- 0.10302 0.10540 0.11853 0.12949 0.13792 Eigenvalues --- 0.15357 0.15984 0.16012 0.16030 0.16265 Eigenvalues --- 0.16971 0.19844 0.21694 0.22626 0.22914 Eigenvalues --- 0.23587 0.24501 0.24890 0.25954 0.26524 Eigenvalues --- 0.27716 0.29034 0.32482 0.34325 0.34646 Eigenvalues --- 0.34773 0.34982 0.35519 0.35678 0.35697 Eigenvalues --- 0.35741 0.37340 0.39639 0.41185 0.41667 Eigenvalues --- 0.43863 0.45150 0.46256 0.48584 0.57588 Eigenvalues --- 0.59137 0.59871 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.18066307D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.99088 1.41827 0.60777 0.95138 -1.21311 RFO-DIIS coefs: 0.15636 0.07021 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00863462 RMS(Int)= 0.00006830 Iteration 2 RMS(Cart)= 0.00007219 RMS(Int)= 0.00000446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66382 -0.00004 -0.00040 0.00005 -0.00036 2.66346 R2 2.66480 0.00013 0.00057 0.00001 0.00059 2.66538 R3 2.67929 -0.00010 -0.00029 -0.00024 -0.00053 2.67877 R4 2.60030 -0.00012 -0.00005 0.00032 0.00026 2.60057 R5 2.04608 0.00008 0.00033 -0.00007 0.00026 2.04634 R6 2.63127 0.00009 0.00000 -0.00029 -0.00029 2.63098 R7 2.85765 0.00010 0.00035 0.00001 0.00037 2.85802 R8 2.63497 0.00016 0.00072 0.00000 0.00072 2.63569 R9 2.04835 -0.00006 -0.00032 0.00007 -0.00025 2.04811 R10 2.59951 -0.00008 -0.00037 -0.00012 -0.00049 2.59902 R11 2.04263 0.00000 0.00001 -0.00001 -0.00000 2.04263 R12 2.04721 -0.00001 -0.00006 0.00004 -0.00001 2.04720 R13 3.11186 0.00019 0.00082 0.00011 0.00092 3.11279 R14 2.05538 0.00008 0.00021 -0.00005 0.00016 2.05555 R15 3.40933 0.00007 0.00073 -0.00001 0.00073 3.41006 R16 2.05520 -0.00003 -0.00007 0.00005 -0.00002 2.05517 R17 2.05406 -0.00001 -0.00010 0.00000 -0.00009 2.05397 R18 2.05414 0.00000 -0.00007 0.00003 -0.00004 2.05409 R19 2.51595 -0.00021 -0.00027 0.00009 -0.00019 2.51576 R20 2.51478 -0.00002 0.00011 0.00018 0.00029 2.51507 R21 2.51503 -0.00009 -0.00042 -0.00001 -0.00044 2.51460 A1 2.09191 0.00004 0.00014 -0.00014 -0.00000 2.09191 A2 2.04676 0.00001 0.00018 0.00013 0.00031 2.04706 A3 2.14452 -0.00005 -0.00031 0.00001 -0.00031 2.14421 A4 2.08627 0.00003 0.00018 0.00004 0.00021 2.08648 A5 2.10007 -0.00000 0.00013 -0.00021 -0.00008 2.09999 A6 2.09684 -0.00003 -0.00031 0.00017 -0.00013 2.09671 A7 2.09739 -0.00002 -0.00018 -0.00002 -0.00018 2.09720 A8 2.11508 -0.00034 -0.00272 -0.00019 -0.00289 2.11218 A9 2.07069 0.00036 0.00287 0.00021 0.00309 2.07378 A10 2.10786 0.00001 0.00008 -0.00004 0.00004 2.10789 A11 2.08205 0.00002 0.00028 0.00001 0.00030 2.08235 A12 2.09327 -0.00003 -0.00036 0.00003 -0.00033 2.09294 A13 2.09067 -0.00003 -0.00006 0.00012 0.00006 2.09073 A14 2.09263 0.00000 -0.00027 -0.00008 -0.00036 2.09227 A15 2.09989 0.00003 0.00033 -0.00004 0.00030 2.10019 A16 2.09228 -0.00002 -0.00016 0.00003 -0.00013 2.09215 A17 2.09999 -0.00003 -0.00037 -0.00007 -0.00044 2.09955 A18 2.09092 0.00005 0.00053 0.00004 0.00057 2.09148 A19 2.19182 0.00007 0.00055 0.00001 0.00056 2.19238 A20 2.04889 0.00004 0.00043 0.00011 0.00053 2.04942 A21 2.04248 -0.00011 -0.00098 -0.00011 -0.00110 2.04138 A22 1.80588 -0.00061 -0.00198 0.00012 -0.00186 1.80402 A23 1.84570 -0.00021 -0.00091 0.00005 -0.00086 1.84484 A24 1.91530 -0.00004 -0.00069 0.00030 -0.00039 1.91491 A25 1.91346 0.00008 0.00033 -0.00018 0.00015 1.91360 A26 1.91783 0.00004 0.00016 -0.00021 -0.00004 1.91779 A27 1.91796 0.00001 -0.00007 -0.00009 -0.00016 1.91780 A28 1.95070 0.00009 0.00106 0.00013 0.00119 1.95189 A29 1.92885 0.00005 0.00034 -0.00010 0.00024 1.92909 A30 1.94332 0.00007 -0.00034 -0.00022 -0.00056 1.94276 A31 1.92901 0.00031 0.00162 -0.00027 0.00135 1.93036 A32 1.88897 -0.00010 -0.00068 -0.00007 -0.00075 1.88822 A33 1.88143 -0.00019 -0.00056 0.00042 -0.00013 1.88130 A34 1.89047 -0.00016 -0.00045 0.00026 -0.00019 1.89028 D1 -0.00010 -0.00000 0.00047 -0.00046 0.00002 -0.00008 D2 -3.13978 -0.00001 -0.00005 -0.00006 -0.00010 -3.13987 D3 3.14090 0.00001 0.00104 -0.00044 0.00060 3.14150 D4 0.00122 0.00000 0.00052 -0.00004 0.00048 0.00170 D5 0.00022 0.00000 -0.00030 0.00021 -0.00009 0.00014 D6 3.14150 -0.00000 -0.00089 0.00044 -0.00045 3.14105 D7 -3.14074 -0.00001 -0.00090 0.00019 -0.00070 -3.14144 D8 0.00054 -0.00001 -0.00149 0.00042 -0.00107 -0.00053 D9 3.14052 0.00001 -0.00009 0.00085 0.00076 3.14128 D10 -0.00057 -0.00001 -0.00070 0.00106 0.00035 -0.00022 D11 -0.00169 0.00002 0.00050 0.00087 0.00136 -0.00033 D12 3.14041 0.00001 -0.00012 0.00107 0.00095 3.14136 D13 -0.00017 0.00000 -0.00017 0.00042 0.00025 0.00008 D14 3.13290 0.00004 0.00155 0.00004 0.00160 3.13450 D15 3.13951 0.00001 0.00035 0.00003 0.00037 3.13988 D16 -0.01060 0.00005 0.00207 -0.00036 0.00172 -0.00888 D17 0.00032 -0.00001 -0.00030 -0.00015 -0.00046 -0.00014 D18 -3.13878 -0.00003 -0.00088 -0.00049 -0.00137 -3.14015 D19 -3.13297 -0.00004 -0.00200 0.00023 -0.00175 -3.13472 D20 0.01112 -0.00006 -0.00257 -0.00011 -0.00267 0.00845 D21 -2.02846 -0.00001 0.01844 0.00037 0.01881 -2.00966 D22 0.07151 -0.00007 0.01759 0.00007 0.01766 0.08917 D23 2.17349 -0.00001 0.01788 0.00008 0.01795 2.19144 D24 1.10474 0.00003 0.02014 -0.00001 0.02013 1.12486 D25 -3.07847 -0.00003 0.01929 -0.00031 0.01898 -3.05950 D26 -0.97650 0.00003 0.01957 -0.00030 0.01927 -0.95722 D27 -0.00019 0.00001 0.00048 -0.00010 0.00039 0.00019 D28 -3.14076 -0.00001 -0.00000 0.00007 0.00007 -3.14069 D29 3.13889 0.00003 0.00106 0.00024 0.00131 3.14020 D30 -0.00168 0.00001 0.00057 0.00041 0.00099 -0.00069 D31 -0.00008 -0.00001 -0.00018 0.00006 -0.00011 -0.00019 D32 -3.14136 -0.00000 0.00042 -0.00016 0.00025 -3.14111 D33 3.14049 0.00001 0.00031 -0.00011 0.00021 3.14069 D34 -0.00079 0.00001 0.00090 -0.00034 0.00057 -0.00022 D35 -3.13946 -0.00002 -0.00034 0.00002 -0.00032 -3.13979 D36 0.00163 -0.00000 0.00028 -0.00019 0.00008 0.00171 D37 -3.12112 0.00001 0.00626 -0.00008 0.00618 -3.11494 D38 -1.05350 -0.00008 0.00560 -0.00015 0.00545 -1.04804 D39 1.09523 0.00006 0.00669 0.00010 0.00678 1.10202 Item Value Threshold Converged? Maximum Force 0.000614 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.042253 0.001800 NO RMS Displacement 0.008637 0.001200 NO Predicted change in Energy=-2.716385D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.248656 -0.436467 0.366940 2 6 0 -0.171393 -0.226495 -0.961971 3 6 0 -1.506685 -0.334753 -1.276763 4 6 0 -2.435139 -0.649506 -0.288190 5 6 0 -2.030554 -0.859392 1.029984 6 6 0 -0.699776 -0.754893 1.361163 7 6 0 1.634634 -0.313098 0.637625 8 16 0 2.346063 -0.513806 2.109665 9 6 0 4.094161 -0.220352 1.771504 10 1 0 0.550554 0.016773 -1.731535 11 6 0 -1.995199 -0.107381 -2.689915 12 1 0 -2.763598 -1.103863 1.785797 13 1 0 -0.384692 -0.918217 2.384711 14 1 0 2.287695 -0.064506 -0.195989 15 1 0 4.606556 -0.371144 2.718859 16 1 0 4.451774 -0.939607 1.039271 17 1 0 4.234232 0.803477 1.434343 18 1 0 -3.483139 -0.732605 -0.551703 19 9 0 -2.784979 0.962945 -2.744315 20 9 0 -0.979153 0.083058 -3.528203 21 9 0 -2.698321 -1.153569 -3.116277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409444 0.000000 3 C 2.406933 1.376161 0.000000 4 C 2.770801 2.399472 1.392255 0.000000 5 C 2.411077 2.797306 2.422967 1.394749 0.000000 6 C 1.410460 2.440357 2.790389 2.396447 1.375344 7 C 1.417542 2.414112 3.678754 4.187285 3.726390 8 S 2.728037 3.981844 5.132604 5.350516 4.521053 9 C 4.099685 5.066248 6.377656 6.859904 6.202448 10 H 2.167987 1.082874 2.136029 3.382535 3.880177 11 C 3.806251 2.515203 1.512397 2.501146 3.795316 12 H 3.395916 3.878083 3.398622 2.148429 1.080913 13 H 2.169012 3.424070 3.873718 3.379489 2.132513 14 H 2.147772 2.580713 3.954544 4.759820 4.558742 15 H 4.952482 6.033094 7.303289 7.661939 6.865997 16 H 4.286184 5.087943 6.421299 7.019678 6.482831 17 H 4.308321 5.119834 6.450100 7.039801 6.494320 18 H 3.854594 3.375222 2.142515 1.083811 2.151235 19 F 4.565217 3.379697 2.339181 2.958874 4.258568 20 F 4.116985 2.708108 2.349859 3.626876 4.771868 21 F 4.618627 3.447589 2.339716 2.884688 4.209981 6 7 8 9 10 6 C 0.000000 7 C 2.483577 0.000000 8 S 3.145714 1.647215 0.000000 9 C 4.841068 2.709900 1.804526 0.000000 10 H 3.423970 2.626207 4.273194 4.988452 0.000000 11 C 4.302165 4.928542 6.484420 7.549657 2.723007 12 H 2.135757 4.613898 5.153805 6.914453 4.960953 13 H 1.083330 2.737911 2.774207 4.574184 4.323468 14 H 3.438944 1.087750 2.349748 2.675563 2.319949 15 H 5.490697 3.628668 2.345484 1.087552 6.033874 16 H 5.164900 2.913779 2.400222 1.086913 4.879707 17 H 5.174776 2.939288 2.399266 1.086979 4.920485 18 H 3.377375 5.270871 6.411735 7.941988 4.268987 19 F 4.914671 5.709534 7.215921 8.313566 3.612028 20 F 4.968513 4.933857 6.572585 7.342852 2.360596 21 F 4.919410 5.794193 7.291473 8.420161 3.720538 11 12 13 14 15 11 C 0.000000 12 H 4.649238 0.000000 13 H 5.385446 2.460155 0.000000 14 H 4.956277 5.524790 3.811888 0.000000 15 H 8.538593 7.465029 5.032246 3.737310 0.000000 16 H 7.494190 7.255748 5.020166 2.641005 1.779923 17 H 7.526286 7.261619 5.020149 2.683353 1.779984 18 H 2.678959 2.473757 4.272863 5.820259 8.733292 19 F 1.331281 4.979364 5.967166 5.769024 9.287672 20 F 1.330918 5.729888 6.026483 4.668803 8.392391 21 F 1.330668 4.902760 5.972365 5.880008 9.382017 16 17 18 19 20 16 H 0.000000 17 H 1.800486 0.000000 18 H 8.095485 8.115525 0.000000 19 F 8.384856 8.170431 2.858298 0.000000 20 F 7.169563 7.233620 3.974268 2.156314 0.000000 21 F 8.272739 8.520474 2.714809 2.150698 2.157422 21 21 F 0.000000 Stoichiometry C9H8F3S(1+) Framework group C1[X(C9H8F3S)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.912855 0.253389 -0.002534 2 6 0 0.289619 -0.481851 -0.005803 3 6 0 1.493119 0.185537 -0.005840 4 6 0 1.521082 1.577508 -0.002573 5 6 0 0.337292 2.315042 0.000609 6 6 0 -0.873827 1.663305 0.000760 7 6 0 -2.124491 -0.482385 -0.002762 8 16 0 -3.639436 0.164332 0.001110 9 6 0 -4.712295 -1.286629 0.001957 10 1 0 0.268398 -1.564509 -0.009950 11 6 0 2.803272 -0.569982 -0.000109 12 1 0 0.375882 3.395264 0.002282 13 1 0 -1.793734 2.235468 0.002775 14 1 0 -2.051545 -1.567682 -0.005653 15 1 0 -5.728870 -0.901013 -0.023399 16 1 0 -4.521438 -1.884302 -0.885590 17 1 0 -4.555676 -1.856304 0.914352 18 1 0 2.476612 2.088984 -0.004006 19 9 0 3.469930 -0.339892 1.129022 20 9 0 2.605596 -1.881885 -0.105836 21 9 0 3.572902 -0.180315 -1.013274 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6439052 0.3069353 0.2712983 Standard basis: def2TZVP (5D, 7F) There are 522 symmetry adapted cartesian basis functions of A symmetry. There are 457 symmetry adapted basis functions of A symmetry. 457 basis functions, 745 primitive gaussians, 522 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 871.9730845102 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14119 LenP2D= 33031. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 7.43D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Initial guess from the checkpoint file: "4-thionium_3cf3_3_1_m062x.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 -0.002014 0.000233 -0.000005 Ang= -0.23 deg. ExpMin= 9.52D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -1045.23753433 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14119 LenP2D= 33031. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030122 0.000014366 0.000031886 2 6 -0.000036720 -0.000027492 -0.000009680 3 6 0.000198386 -0.000014121 -0.000058341 4 6 -0.000015074 0.000039148 0.000031844 5 6 -0.000060240 0.000008666 -0.000037828 6 6 0.000054564 -0.000001066 0.000000042 7 6 0.000045481 0.000007059 0.000023196 8 16 -0.000029935 -0.000036172 0.000051923 9 6 0.000021564 0.000035125 -0.000069089 10 1 -0.000019785 -0.000014404 0.000020941 11 6 0.000004506 0.000052325 0.000026458 12 1 -0.000000495 0.000005742 0.000004882 13 1 -0.000006561 0.000001099 -0.000000607 14 1 0.000008535 0.000000345 -0.000017203 15 1 -0.000028484 -0.000001027 -0.000001002 16 1 -0.000003405 -0.000008455 0.000000833 17 1 0.000009161 -0.000002683 -0.000001636 18 1 -0.000023469 -0.000016765 -0.000003533 19 9 -0.000035348 -0.000069163 0.000019526 20 9 -0.000050143 -0.000000644 -0.000015852 21 9 -0.000002416 0.000028116 0.000003239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198386 RMS 0.000037585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000185349 RMS 0.000036842 Search for a local minimum. Step number 40 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 34 35 36 37 38 39 40 DE= -6.85D-07 DEPred=-2.72D-07 R= 2.52D+00 Trust test= 2.52D+00 RLast= 4.79D-02 DXMaxT set to 5.18D-01 ITU= 0 1 1 -1 0 1 -1 1 1 0 -1 1 1 -1 1 -1 1 1 1 1 ITU= -1 -1 -1 1 1 -1 1 -1 1 1 0 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00029 0.00037 0.00554 0.01186 0.01578 Eigenvalues --- 0.01763 0.01895 0.02002 0.02038 0.02120 Eigenvalues --- 0.02142 0.02216 0.02822 0.04063 0.06169 Eigenvalues --- 0.10189 0.10513 0.11899 0.12590 0.13642 Eigenvalues --- 0.15491 0.15992 0.16012 0.16055 0.16283 Eigenvalues --- 0.16981 0.18790 0.20988 0.22093 0.23020 Eigenvalues --- 0.23576 0.24433 0.24696 0.25708 0.26861 Eigenvalues --- 0.28797 0.29277 0.32589 0.34373 0.34651 Eigenvalues --- 0.34785 0.35068 0.35535 0.35682 0.35737 Eigenvalues --- 0.35748 0.37341 0.39278 0.41150 0.41702 Eigenvalues --- 0.43563 0.45166 0.46553 0.49262 0.57607 Eigenvalues --- 0.59302 0.59729 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-6.79022460D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.95299 3.00000 -1.86084 -0.17359 -1.37100 RFO-DIIS coefs: 0.45245 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01178350 RMS(Int)= 0.00013925 Iteration 2 RMS(Cart)= 0.00014570 RMS(Int)= 0.00000349 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66346 0.00003 0.00040 -0.00014 0.00026 2.66372 R2 2.66538 -0.00001 -0.00040 0.00019 -0.00021 2.66517 R3 2.67877 0.00002 0.00011 0.00007 0.00019 2.67895 R4 2.60057 -0.00005 -0.00028 -0.00012 -0.00040 2.60017 R5 2.04634 -0.00003 -0.00013 0.00002 -0.00011 2.04622 R6 2.63098 0.00003 0.00029 0.00016 0.00045 2.63143 R7 2.85802 0.00000 -0.00012 0.00014 0.00002 2.85804 R8 2.63569 -0.00005 -0.00053 0.00014 -0.00039 2.63530 R9 2.04811 0.00003 0.00013 -0.00002 0.00012 2.04822 R10 2.59902 0.00003 0.00032 -0.00001 0.00031 2.59933 R11 2.04263 0.00000 -0.00001 0.00001 0.00001 2.04263 R12 2.04720 -0.00000 0.00003 -0.00006 -0.00002 2.04717 R13 3.11279 -0.00002 -0.00027 0.00019 -0.00008 3.11270 R14 2.05555 0.00002 -0.00010 0.00016 0.00006 2.05561 R15 3.41006 0.00001 -0.00001 0.00026 0.00024 3.41030 R16 2.05517 -0.00001 0.00001 -0.00006 -0.00006 2.05512 R17 2.05397 0.00000 0.00004 -0.00002 0.00001 2.05398 R18 2.05409 -0.00000 -0.00000 -0.00005 -0.00006 2.05404 R19 2.51576 -0.00004 0.00005 -0.00025 -0.00021 2.51555 R20 2.51507 -0.00003 -0.00028 -0.00004 -0.00032 2.51475 R21 2.51460 -0.00002 0.00039 -0.00012 0.00027 2.51487 A1 2.09191 0.00001 -0.00005 0.00015 0.00010 2.09201 A2 2.04706 -0.00001 -0.00008 0.00005 -0.00003 2.04703 A3 2.14421 0.00000 0.00014 -0.00020 -0.00007 2.14414 A4 2.08648 -0.00001 -0.00012 0.00001 -0.00011 2.08637 A5 2.09999 0.00000 -0.00013 0.00015 0.00001 2.10000 A6 2.09671 0.00001 0.00025 -0.00015 0.00010 2.09681 A7 2.09720 0.00000 0.00010 -0.00010 0.00000 2.09720 A8 2.11218 0.00018 0.00161 0.00025 0.00186 2.11404 A9 2.07378 -0.00019 -0.00170 -0.00014 -0.00185 2.07193 A10 2.10789 0.00002 0.00000 0.00014 0.00014 2.10804 A11 2.08235 -0.00001 -0.00028 0.00019 -0.00009 2.08225 A12 2.09294 -0.00001 0.00028 -0.00033 -0.00005 2.09289 A13 2.09073 -0.00001 -0.00005 -0.00012 -0.00017 2.09056 A14 2.09227 0.00001 0.00027 -0.00010 0.00016 2.09243 A15 2.10019 0.00001 -0.00022 0.00022 0.00001 2.10019 A16 2.09215 -0.00001 0.00012 -0.00009 0.00003 2.09219 A17 2.09955 0.00001 0.00014 -0.00003 0.00011 2.09966 A18 2.09148 -0.00000 -0.00026 0.00012 -0.00015 2.09134 A19 2.19238 0.00002 -0.00021 0.00040 0.00019 2.19257 A20 2.04942 -0.00001 -0.00011 -0.00007 -0.00018 2.04925 A21 2.04138 -0.00001 0.00032 -0.00033 -0.00001 2.04137 A22 1.80402 -0.00014 0.00104 -0.00156 -0.00051 1.80350 A23 1.84484 -0.00005 0.00053 -0.00085 -0.00032 1.84452 A24 1.91491 -0.00000 -0.00003 -0.00040 -0.00043 1.91447 A25 1.91360 0.00002 -0.00022 0.00059 0.00037 1.91398 A26 1.91779 0.00001 0.00014 0.00002 0.00015 1.91794 A27 1.91780 0.00001 0.00012 -0.00004 0.00009 1.91789 A28 1.95189 0.00001 -0.00049 0.00060 0.00011 1.95200 A29 1.92909 -0.00003 -0.00013 0.00004 -0.00009 1.92900 A30 1.94276 0.00010 0.00047 0.00033 0.00081 1.94357 A31 1.93036 -0.00001 -0.00076 0.00020 -0.00056 1.92979 A32 1.88822 0.00000 0.00038 0.00040 0.00078 1.88899 A33 1.88130 -0.00004 -0.00005 -0.00029 -0.00035 1.88095 A34 1.89028 -0.00003 0.00011 -0.00071 -0.00060 1.88968 D1 -0.00008 0.00000 -0.00026 0.00126 0.00100 0.00093 D2 -3.13987 -0.00000 -0.00011 -0.00033 -0.00043 -3.14030 D3 3.14150 -0.00000 -0.00040 0.00152 0.00113 -3.14056 D4 0.00170 -0.00000 -0.00024 -0.00006 -0.00030 0.00140 D5 0.00014 -0.00000 0.00021 -0.00109 -0.00088 -0.00074 D6 3.14105 0.00000 0.00040 -0.00067 -0.00027 3.14078 D7 -3.14144 0.00000 0.00036 -0.00137 -0.00101 3.14073 D8 -0.00053 0.00000 0.00055 -0.00095 -0.00040 -0.00093 D9 3.14128 0.00000 -0.00046 0.00122 0.00076 -3.14115 D10 -0.00022 0.00000 -0.00006 0.00096 0.00090 0.00068 D11 -0.00033 0.00000 -0.00060 0.00149 0.00089 0.00056 D12 3.14136 -0.00000 -0.00020 0.00123 0.00102 -3.14080 D13 0.00008 -0.00000 0.00004 -0.00047 -0.00044 -0.00036 D14 3.13450 -0.00002 -0.00046 0.00191 0.00146 3.13597 D15 3.13988 -0.00000 -0.00012 0.00111 0.00099 3.14087 D16 -0.00888 -0.00002 -0.00061 0.00349 0.00289 -0.00599 D17 -0.00014 0.00000 0.00023 -0.00049 -0.00026 -0.00039 D18 -3.14015 0.00000 0.00032 -0.00013 0.00018 -3.13998 D19 -3.13472 0.00002 0.00068 -0.00282 -0.00213 -3.13684 D20 0.00845 0.00002 0.00076 -0.00246 -0.00169 0.00676 D21 -2.00966 -0.00006 -0.01173 -0.01817 -0.02990 -2.03956 D22 0.08917 -0.00001 -0.01103 -0.01742 -0.02845 0.06072 D23 2.19144 0.00002 -0.01109 -0.01796 -0.02905 2.16240 D24 1.12486 -0.00007 -0.01220 -0.01582 -0.02802 1.09684 D25 -3.05950 -0.00002 -0.01150 -0.01507 -0.02657 -3.08607 D26 -0.95722 0.00000 -0.01156 -0.01561 -0.02717 -0.98439 D27 0.00019 -0.00000 -0.00028 0.00066 0.00038 0.00058 D28 -3.14069 -0.00000 -0.00012 0.00016 0.00004 -3.14065 D29 3.14020 -0.00000 -0.00036 0.00030 -0.00005 3.14015 D30 -0.00069 -0.00000 -0.00021 -0.00019 -0.00040 -0.00108 D31 -0.00019 0.00000 0.00005 0.00014 0.00019 -0.00000 D32 -3.14111 0.00000 -0.00014 -0.00028 -0.00042 -3.14153 D33 3.14069 0.00000 -0.00011 0.00064 0.00053 3.14122 D34 -0.00022 0.00000 -0.00030 0.00022 -0.00008 -0.00030 D35 -3.13979 0.00000 -0.00089 0.00131 0.00042 -3.13936 D36 0.00171 0.00001 -0.00128 0.00157 0.00029 0.00200 D37 -3.11494 -0.00000 -0.00889 -0.00066 -0.00955 -3.12449 D38 -1.04804 -0.00002 -0.00845 -0.00132 -0.00977 -1.05782 D39 1.10202 0.00000 -0.00922 -0.00045 -0.00967 1.09234 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.056986 0.001800 NO RMS Displacement 0.011785 0.001200 NO Predicted change in Energy=-2.820146D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.249141 -0.436613 0.367012 2 6 0 -0.170292 -0.226872 -0.962276 3 6 0 -1.505595 -0.332516 -1.276984 4 6 0 -2.434864 -0.644953 -0.288106 5 6 0 -2.030937 -0.855362 1.029967 6 6 0 -0.699803 -0.753278 1.361149 7 6 0 1.635273 -0.314623 0.638046 8 16 0 2.346439 -0.516241 2.110041 9 6 0 4.094654 -0.223449 1.771226 10 1 0 0.552087 0.015437 -1.731653 11 6 0 -1.995960 -0.107692 -2.689915 12 1 0 -2.764474 -1.098012 1.785893 13 1 0 -0.385213 -0.916645 2.384829 14 1 0 2.288609 -0.066354 -0.195490 15 1 0 4.605848 -0.365120 2.720602 16 1 0 4.453700 -0.949090 1.046018 17 1 0 4.234121 0.797375 1.424920 18 1 0 -3.483044 -0.726169 -0.551737 19 9 0 -2.812883 0.942192 -2.738895 20 9 0 -0.983584 0.113214 -3.524895 21 9 0 -2.671523 -1.168630 -3.124752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409582 0.000000 3 C 2.406795 1.375950 0.000000 4 C 2.770644 2.399496 1.392493 0.000000 5 C 2.411145 2.797505 2.423092 1.394542 0.000000 6 C 1.410347 2.440448 2.790357 2.396292 1.375508 7 C 1.417639 2.414290 3.678684 4.187229 3.726540 8 S 2.728213 3.982060 5.132627 5.350563 4.521392 9 C 4.099418 5.065749 6.377012 6.859528 6.202552 10 H 2.168068 1.082814 2.135850 3.382576 3.880316 11 C 3.807029 2.516348 1.512408 2.499994 3.794437 12 H 3.395961 3.878285 3.398820 2.148343 1.080916 13 H 2.168968 3.424192 3.873673 3.379271 2.132561 14 H 2.147772 2.580682 3.954296 4.759679 4.558811 15 H 4.952312 6.032762 7.302842 7.661740 6.866259 16 H 4.289755 5.092754 6.425707 7.023154 6.485335 17 H 4.303714 5.113379 6.443701 7.034922 6.491416 18 H 3.854497 3.375228 2.142720 1.083872 2.151068 19 F 4.574249 3.392105 2.339031 2.944197 4.248172 20 F 4.119328 2.710003 2.350377 3.627372 4.773034 21 F 4.610699 3.437930 2.339384 2.894270 4.215469 6 7 8 9 10 6 C 0.000000 7 C 2.483521 0.000000 8 S 3.145888 1.647172 0.000000 9 C 4.841043 2.709422 1.804655 0.000000 10 H 3.423971 2.626348 4.273288 4.987686 0.000000 11 C 4.302084 4.929909 6.485593 7.550548 2.725064 12 H 2.135911 4.614003 5.154121 6.914674 4.961096 13 H 1.083317 2.737891 2.774483 4.574521 4.323510 14 H 3.438836 1.087781 2.349727 2.674781 2.319912 15 H 5.490784 3.628210 2.345326 1.087522 6.033272 16 H 5.166841 2.917622 2.400012 1.086921 4.885524 17 H 5.172252 2.934233 2.399650 1.086949 4.912510 18 H 3.377322 5.270875 6.411864 7.941688 4.269012 19 F 4.914274 5.724457 7.228956 8.331506 3.632690 20 F 4.970389 4.936753 6.575543 7.345117 2.362957 21 F 4.917673 5.782427 7.280701 8.405066 3.705995 11 12 13 14 15 11 C 0.000000 12 H 4.648032 0.000000 13 H 5.385345 2.460183 0.000000 14 H 4.957963 5.524838 3.811872 0.000000 15 H 8.539546 7.465418 5.032655 3.736637 0.000000 16 H 7.500884 7.257523 5.020812 2.647298 1.780001 17 H 7.520966 7.259692 5.019715 2.675215 1.779991 18 H 2.676889 2.473686 4.272734 5.820158 8.733198 19 F 1.331172 4.963717 5.966692 5.788894 9.303373 20 F 1.330750 5.730890 6.028557 4.671662 8.395046 21 F 1.330810 4.912032 5.970443 5.865023 9.368774 16 17 18 19 20 16 H 0.000000 17 H 1.800533 0.000000 18 H 8.099039 8.110672 0.000000 19 F 8.408671 8.186488 2.831291 0.000000 20 F 7.182325 7.224485 3.973856 2.156695 0.000000 21 F 8.259075 8.500153 2.733998 2.150451 2.156936 21 21 F 0.000000 Stoichiometry C9H8F3S(1+) Framework group C1[X(C9H8F3S)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.913369 0.252921 -0.002471 2 6 0 0.288834 -0.483028 -0.005228 3 6 0 1.492430 0.183748 -0.004254 4 6 0 1.520984 1.575944 -0.001002 5 6 0 0.337787 2.314042 0.000838 6 6 0 -0.873736 1.662710 0.000121 7 6 0 -2.125454 -0.482301 -0.002320 8 16 0 -3.640160 0.164874 0.000059 9 6 0 -4.712799 -1.286407 0.002990 10 1 0 0.267053 -1.565619 -0.008437 11 6 0 2.803676 -0.569905 0.000155 12 1 0 0.376814 3.394251 0.002477 13 1 0 -1.793322 2.235367 0.001487 14 1 0 -2.052854 -1.567656 -0.003683 15 1 0 -5.729454 -0.900595 -0.013289 16 1 0 -4.528236 -1.880035 -0.888604 17 1 0 -4.549526 -1.860045 0.911692 18 1 0 2.476833 2.086955 -0.001800 19 9 0 3.486669 -0.311637 1.113186 20 9 0 2.607569 -1.884121 -0.072484 21 9 0 3.557444 -0.202793 -1.033342 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6449061 0.3068229 0.2712355 Standard basis: def2TZVP (5D, 7F) There are 522 symmetry adapted cartesian basis functions of A symmetry. There are 457 symmetry adapted basis functions of A symmetry. 457 basis functions, 745 primitive gaussians, 522 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 871.9530389115 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14120 LenP2D= 33031. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 7.43D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Initial guess from the checkpoint file: "4-thionium_3cf3_3_1_m062x.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999996 0.002888 -0.000377 -0.000035 Ang= 0.33 deg. ExpMin= 9.52D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -1045.23753684 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14120 LenP2D= 33031. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073451 -0.000039056 -0.000009902 2 6 -0.000018308 0.000082066 -0.000004477 3 6 -0.000086987 -0.000024827 0.000028140 4 6 0.000018666 -0.000043673 -0.000061596 5 6 0.000051255 0.000005110 0.000038499 6 6 -0.000053862 0.000022587 0.000008419 7 6 -0.000076039 -0.000004311 -0.000047373 8 16 0.000024451 0.000023829 0.000019075 9 6 -0.000022850 -0.000026400 -0.000021950 10 1 0.000010958 -0.000011102 -0.000023912 11 6 0.000009748 -0.000074943 0.000003873 12 1 0.000003400 0.000001240 0.000002143 13 1 0.000010099 0.000004548 0.000006738 14 1 0.000002772 -0.000004265 0.000004089 15 1 0.000012729 -0.000002741 0.000000097 16 1 0.000015446 -0.000002063 0.000006151 17 1 -0.000007789 0.000005273 0.000001398 18 1 0.000004294 0.000032306 0.000007394 19 9 0.000014700 0.000014203 -0.000005611 20 9 0.000048850 0.000067056 0.000025759 21 9 -0.000034984 -0.000024839 0.000023046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086987 RMS 0.000032568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100636 RMS 0.000024639 Search for a local minimum. Step number 41 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 34 35 36 37 38 39 40 41 DE= -2.51D-06 DEPred=-2.82D-06 R= 8.91D-01 TightC=F SS= 1.41D+00 RLast= 7.14D-02 DXNew= 8.7105D-01 2.1415D-01 Trust test= 8.91D-01 RLast= 7.14D-02 DXMaxT set to 5.18D-01 ITU= 1 0 1 1 -1 0 1 -1 1 1 0 -1 1 1 -1 1 -1 1 1 1 ITU= 1 -1 -1 -1 1 1 -1 1 -1 1 1 0 1 1 1 1 -1 1 1 1 ITU= 0 Eigenvalues --- 0.00030 0.00052 0.00481 0.01147 0.01533 Eigenvalues --- 0.01734 0.01890 0.02008 0.02047 0.02129 Eigenvalues --- 0.02146 0.02208 0.02832 0.04038 0.05529 Eigenvalues --- 0.10254 0.10486 0.11965 0.12514 0.13682 Eigenvalues --- 0.15575 0.15987 0.16011 0.16035 0.16337 Eigenvalues --- 0.16964 0.18777 0.21015 0.22101 0.23025 Eigenvalues --- 0.23583 0.24444 0.24653 0.25668 0.26857 Eigenvalues --- 0.28607 0.29070 0.33244 0.34408 0.34656 Eigenvalues --- 0.34780 0.35097 0.35526 0.35682 0.35738 Eigenvalues --- 0.35776 0.37319 0.39819 0.41186 0.41712 Eigenvalues --- 0.43503 0.45256 0.46800 0.48823 0.57508 Eigenvalues --- 0.59259 0.59721 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.44691307D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.86090 0.88392 1.48594 -1.88635 -0.28634 RFO-DIIS coefs: -0.73451 0.67644 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00774014 RMS(Int)= 0.00005910 Iteration 2 RMS(Cart)= 0.00006197 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66372 -0.00001 0.00046 -0.00032 0.00014 2.66386 R2 2.66517 0.00001 -0.00027 0.00025 -0.00002 2.66515 R3 2.67895 -0.00006 -0.00021 -0.00004 -0.00024 2.67871 R4 2.60017 -0.00001 -0.00043 0.00031 -0.00011 2.60006 R5 2.04622 0.00002 -0.00001 0.00000 -0.00001 2.04622 R6 2.63143 -0.00005 0.00033 -0.00036 -0.00003 2.63140 R7 2.85804 -0.00006 -0.00011 -0.00006 -0.00017 2.85787 R8 2.63530 0.00004 -0.00039 0.00033 -0.00006 2.63524 R9 2.04822 -0.00001 0.00008 -0.00003 0.00005 2.04827 R10 2.59933 -0.00003 0.00021 -0.00021 0.00001 2.59934 R11 2.04263 -0.00000 -0.00001 0.00001 -0.00001 2.04263 R12 2.04717 0.00001 0.00006 -0.00003 0.00003 2.04720 R13 3.11270 0.00003 0.00017 -0.00004 0.00013 3.11283 R14 2.05561 -0.00000 -0.00006 0.00005 -0.00001 2.05559 R15 3.41030 -0.00001 0.00034 -0.00040 -0.00006 3.41025 R16 2.05512 0.00001 0.00001 0.00003 0.00004 2.05516 R17 2.05398 -0.00000 0.00001 -0.00000 0.00001 2.05399 R18 2.05404 0.00000 -0.00002 0.00002 -0.00000 2.05403 R19 2.51555 0.00000 -0.00014 0.00007 -0.00007 2.51548 R20 2.51475 0.00004 -0.00026 0.00029 0.00003 2.51478 R21 2.51487 0.00003 0.00043 -0.00030 0.00014 2.51500 A1 2.09201 -0.00000 -0.00009 0.00005 -0.00004 2.09197 A2 2.04703 0.00000 0.00007 -0.00002 0.00005 2.04709 A3 2.14414 -0.00000 0.00002 -0.00004 -0.00001 2.14413 A4 2.08637 -0.00001 -0.00010 0.00002 -0.00008 2.08630 A5 2.10000 0.00001 -0.00017 0.00018 0.00001 2.10001 A6 2.09681 -0.00000 0.00027 -0.00020 0.00007 2.09688 A7 2.09720 0.00002 0.00013 -0.00001 0.00011 2.09732 A8 2.11404 -0.00010 0.00099 -0.00068 0.00030 2.11434 A9 2.07193 0.00008 -0.00109 0.00069 -0.00041 2.07152 A10 2.10804 -0.00001 0.00001 -0.00003 -0.00002 2.10801 A11 2.08225 0.00000 -0.00027 0.00021 -0.00006 2.08220 A12 2.09289 0.00001 0.00026 -0.00018 0.00008 2.09297 A13 2.09056 0.00000 -0.00010 0.00007 -0.00003 2.09053 A14 2.09243 -0.00000 0.00024 -0.00018 0.00006 2.09249 A15 2.10019 -0.00000 -0.00014 0.00011 -0.00003 2.10016 A16 2.09219 -0.00000 0.00016 -0.00010 0.00006 2.09224 A17 2.09966 -0.00001 -0.00011 0.00005 -0.00005 2.09961 A18 2.09134 0.00001 -0.00005 0.00005 -0.00000 2.09134 A19 2.19257 -0.00001 0.00006 -0.00003 0.00003 2.19260 A20 2.04925 0.00001 0.00018 -0.00010 0.00008 2.04933 A21 2.04137 -0.00000 -0.00024 0.00013 -0.00011 2.04126 A22 1.80350 0.00001 0.00040 -0.00042 -0.00002 1.80348 A23 1.84452 0.00001 0.00037 -0.00037 -0.00000 1.84452 A24 1.91447 0.00002 -0.00006 0.00014 0.00009 1.91456 A25 1.91398 -0.00002 -0.00038 0.00039 0.00001 1.91399 A26 1.91794 -0.00001 0.00007 -0.00021 -0.00014 1.91780 A27 1.91789 -0.00000 0.00003 -0.00011 -0.00008 1.91780 A28 1.95200 0.00001 -0.00001 0.00013 0.00012 1.95212 A29 1.92900 0.00001 -0.00003 0.00007 0.00004 1.92904 A30 1.94357 -0.00008 0.00047 -0.00035 0.00011 1.94368 A31 1.92979 -0.00001 -0.00048 0.00011 -0.00037 1.92942 A32 1.88899 -0.00001 0.00028 -0.00017 0.00011 1.88910 A33 1.88095 0.00001 -0.00032 0.00028 -0.00004 1.88091 A34 1.88968 0.00008 0.00008 0.00008 0.00016 1.88984 D1 0.00093 -0.00002 -0.00064 -0.00022 -0.00086 0.00007 D2 -3.14030 -0.00000 -0.00061 0.00034 -0.00028 -3.14058 D3 -3.14056 -0.00002 -0.00041 -0.00034 -0.00075 -3.14131 D4 0.00140 0.00000 -0.00039 0.00022 -0.00017 0.00123 D5 -0.00074 0.00002 0.00057 0.00002 0.00059 -0.00016 D6 3.14078 0.00001 0.00070 -0.00021 0.00049 3.14127 D7 3.14073 0.00002 0.00033 0.00014 0.00047 3.14121 D8 -0.00093 0.00001 0.00046 -0.00008 0.00038 -0.00055 D9 -3.14115 -0.00000 -0.00005 -0.00028 -0.00033 -3.14148 D10 0.00068 -0.00001 0.00004 -0.00038 -0.00034 0.00034 D11 0.00056 -0.00000 0.00018 -0.00040 -0.00022 0.00033 D12 -3.14080 -0.00001 0.00027 -0.00050 -0.00023 -3.14103 D13 -0.00036 0.00001 0.00024 0.00031 0.00055 0.00019 D14 3.13597 0.00001 0.00183 0.00010 0.00194 3.13791 D15 3.14087 -0.00001 0.00021 -0.00024 -0.00003 3.14083 D16 -0.00599 -0.00001 0.00180 -0.00045 0.00136 -0.00463 D17 -0.00039 0.00001 0.00023 -0.00020 0.00003 -0.00036 D18 -3.13998 -0.00002 -0.00085 -0.00010 -0.00095 -3.14093 D19 -3.13684 0.00001 -0.00134 0.00000 -0.00133 -3.13817 D20 0.00676 -0.00001 -0.00242 0.00010 -0.00232 0.00444 D21 -2.03956 0.00002 -0.01839 0.00037 -0.01802 -2.05757 D22 0.06072 -0.00004 -0.01775 -0.00003 -0.01778 0.04294 D23 2.16240 0.00000 -0.01767 -0.00009 -0.01775 2.14464 D24 1.09684 0.00002 -0.01681 0.00017 -0.01664 1.08020 D25 -3.08607 -0.00004 -0.01617 -0.00024 -0.01641 -3.10247 D26 -0.98439 0.00000 -0.01609 -0.00029 -0.01638 -1.00077 D27 0.00058 -0.00001 -0.00030 -0.00001 -0.00031 0.00027 D28 -3.14065 -0.00001 -0.00047 0.00022 -0.00025 -3.14090 D29 3.14015 0.00001 0.00079 -0.00010 0.00069 3.14083 D30 -0.00108 0.00001 0.00062 0.00012 0.00074 -0.00034 D31 -0.00000 -0.00000 -0.00010 0.00009 -0.00001 -0.00001 D32 -3.14153 0.00001 -0.00023 0.00032 0.00008 -3.14144 D33 3.14122 -0.00000 0.00007 -0.00013 -0.00006 3.14116 D34 -0.00030 0.00001 -0.00006 0.00009 0.00003 -0.00027 D35 -3.13936 -0.00002 -0.00168 0.00073 -0.00095 -3.14031 D36 0.00200 -0.00002 -0.00177 0.00083 -0.00094 0.00105 D37 -3.12449 -0.00000 -0.00607 -0.00011 -0.00618 -3.13067 D38 -1.05782 -0.00001 -0.00582 -0.00049 -0.00630 -1.06412 D39 1.09234 0.00001 -0.00612 0.00003 -0.00608 1.08626 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.036552 0.001800 NO RMS Displacement 0.007741 0.001200 NO Predicted change in Energy=-4.251104D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.249169 -0.435472 0.367116 2 6 0 -0.170284 -0.225337 -0.962180 3 6 0 -1.505543 -0.330976 -1.276819 4 6 0 -2.434912 -0.643120 -0.287965 5 6 0 -2.031100 -0.853221 1.030159 6 6 0 -0.699927 -0.751469 1.361303 7 6 0 1.635270 -0.314435 0.638067 8 16 0 2.346395 -0.516220 2.110136 9 6 0 4.094973 -0.226394 1.770810 10 1 0 0.552145 0.016718 -1.731586 11 6 0 -1.996103 -0.108304 -2.689928 12 1 0 -2.764683 -1.095421 1.786179 13 1 0 -0.385375 -0.914675 2.385038 14 1 0 2.288837 -0.066848 -0.195481 15 1 0 4.605349 -0.361967 2.721538 16 1 0 4.454430 -0.957019 1.050823 17 1 0 4.235160 0.792078 1.417938 18 1 0 -3.483197 -0.723422 -0.551560 19 9 0 -2.830123 0.928108 -2.736588 20 9 0 -0.985557 0.132556 -3.521625 21 9 0 -2.653224 -1.178561 -3.130372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409654 0.000000 3 C 2.406753 1.375891 0.000000 4 C 2.770657 2.399511 1.392478 0.000000 5 C 2.411175 2.797550 2.423034 1.394509 0.000000 6 C 1.410335 2.440473 2.790255 2.396246 1.375511 7 C 1.417512 2.414281 3.678556 4.187117 3.726431 8 S 2.728184 3.982136 5.132563 5.350503 4.521324 9 C 4.099302 5.065733 6.376893 6.859418 6.202438 10 H 2.168138 1.082811 2.135834 3.382594 3.880358 11 C 3.807073 2.516431 1.512319 2.499602 3.794097 12 H 3.395964 3.878328 3.398789 2.148347 1.080912 13 H 2.168938 3.424225 3.873587 3.379243 2.132577 14 H 2.147707 2.580741 3.954286 4.759669 4.558775 15 H 4.952272 6.032836 7.302795 7.661686 6.866188 16 H 4.292282 5.096618 6.428929 7.025235 6.486393 17 H 4.301073 5.109602 6.440392 7.032764 6.490254 18 H 3.854535 3.375217 2.142692 1.083897 2.151109 19 F 4.579778 3.399074 2.338959 2.936104 4.242635 20 F 4.119407 2.709893 2.350405 3.627515 4.773223 21 F 4.605268 3.431426 2.339066 2.900627 4.219348 6 7 8 9 10 6 C 0.000000 7 C 2.483388 0.000000 8 S 3.145818 1.647241 0.000000 9 C 4.840916 2.709427 1.804624 0.000000 10 H 3.423997 2.626419 4.273427 4.987736 0.000000 11 C 4.301884 4.930001 6.485699 7.550717 2.725365 12 H 2.135893 4.613858 5.153982 6.914501 4.961136 13 H 1.083334 2.737737 2.774329 4.574334 4.323544 14 H 3.438749 1.087774 2.349706 2.674674 2.320065 15 H 5.490711 3.628289 2.345310 1.087542 6.033422 16 H 5.167789 2.920778 2.400054 1.086924 4.890582 17 H 5.171154 2.931211 2.399629 1.086948 4.907676 18 H 3.377340 5.270786 6.411840 7.941606 4.268987 19 F 4.914410 5.733406 7.236929 8.343049 3.644227 20 F 4.970520 4.936757 6.575678 7.345100 2.362665 21 F 4.916596 5.773996 7.273087 8.394425 3.695901 11 12 13 14 15 11 C 0.000000 12 H 4.647650 0.000000 13 H 5.385161 2.460163 0.000000 14 H 4.958296 5.524762 3.811732 0.000000 15 H 8.539758 7.465267 5.032499 3.736619 0.000000 16 H 7.504859 7.257788 5.020521 2.652446 1.779930 17 H 7.517572 7.259205 5.019725 2.670028 1.779953 18 H 2.676272 2.473797 4.272784 5.820160 8.733178 19 F 1.331134 4.955237 5.966883 5.800941 9.313521 20 F 1.330766 5.731143 6.028730 4.671686 8.395229 21 F 1.330883 4.918516 5.969298 5.854354 9.359410 16 17 18 19 20 16 H 0.000000 17 H 1.800609 0.000000 18 H 8.101118 8.108557 0.000000 19 F 8.423948 8.197366 2.815742 0.000000 20 F 7.189431 7.217350 3.973939 2.156759 0.000000 21 F 8.249256 8.486482 2.747048 2.150445 2.157133 21 21 F 0.000000 Stoichiometry C9H8F3S(1+) Framework group C1[X(C9H8F3S)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.913443 0.252674 -0.001537 2 6 0 0.288763 -0.483412 -0.003202 3 6 0 1.492310 0.183333 -0.002991 4 6 0 1.521026 1.575513 -0.000918 5 6 0 0.337924 2.313703 0.000536 6 6 0 -0.873643 1.662446 0.000243 7 6 0 -2.125517 -0.482320 -0.001478 8 16 0 -3.640219 0.165041 0.000163 9 6 0 -4.712964 -1.286126 0.001660 10 1 0 0.266908 -1.566000 -0.005525 11 6 0 2.803706 -0.569887 0.000032 12 1 0 0.376986 3.393909 0.001493 13 1 0 -1.793206 2.235172 0.001229 14 1 0 -2.053154 -1.567684 -0.002393 15 1 0 -5.729659 -0.900156 -0.008669 16 1 0 -4.532433 -1.876063 -0.893207 17 1 0 -4.545941 -1.863499 0.907308 18 1 0 2.476986 2.086368 -0.001403 19 9 0 3.497527 -0.294596 1.102187 20 9 0 2.607482 -1.885119 -0.050924 21 9 0 3.546996 -0.217868 -1.046319 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6452476 0.3068109 0.2712350 Standard basis: def2TZVP (5D, 7F) There are 522 symmetry adapted cartesian basis functions of A symmetry. There are 457 symmetry adapted basis functions of A symmetry. 457 basis functions, 745 primitive gaussians, 522 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 871.9625778827 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14119 LenP2D= 33026. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 7.43D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Initial guess from the checkpoint file: "4-thionium_3cf3_3_1_m062x.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 0.001809 -0.000250 -0.000001 Ang= 0.21 deg. ExpMin= 9.52D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -1045.23753725 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14119 LenP2D= 33026. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014289 0.000014136 -0.000049303 2 6 0.000022444 -0.000018666 0.000019943 3 6 -0.000085483 0.000011427 0.000027230 4 6 -0.000004646 -0.000002429 -0.000025914 5 6 0.000044536 -0.000010309 0.000048410 6 6 -0.000040116 -0.000005634 0.000022460 7 6 0.000017063 0.000008717 -0.000001696 8 16 0.000007320 0.000000599 -0.000007731 9 6 -0.000003220 -0.000000708 0.000004854 10 1 0.000007087 0.000009106 -0.000020939 11 6 0.000015763 -0.000032823 0.000002053 12 1 -0.000001599 0.000008414 0.000003189 13 1 0.000004093 0.000002295 -0.000002893 14 1 0.000001656 -0.000006656 -0.000004144 15 1 0.000001734 0.000001293 -0.000004168 16 1 -0.000001844 0.000000571 -0.000005033 17 1 0.000004314 -0.000002536 -0.000006696 18 1 0.000018604 0.000002139 0.000012515 19 9 0.000004629 0.000021078 -0.000016469 20 9 0.000003488 0.000007024 0.000028406 21 9 -0.000001534 -0.000007038 -0.000024074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085483 RMS 0.000019922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118461 RMS 0.000021845 Search for a local minimum. Step number 42 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 35 36 37 38 39 40 41 42 DE= -4.02D-07 DEPred=-4.25D-07 R= 9.45D-01 Trust test= 9.45D-01 RLast= 4.37D-02 DXMaxT set to 5.18D-01 ITU= 0 1 0 1 1 -1 0 1 -1 1 1 0 -1 1 1 -1 1 -1 1 1 ITU= 1 1 -1 -1 -1 1 1 -1 1 -1 1 1 0 1 1 1 1 -1 1 1 ITU= 1 0 Eigenvalues --- 0.00011 0.00031 0.00909 0.01419 0.01662 Eigenvalues --- 0.01775 0.01891 0.02005 0.02063 0.02136 Eigenvalues --- 0.02180 0.02211 0.02844 0.04045 0.06742 Eigenvalues --- 0.10324 0.10600 0.12005 0.12566 0.13704 Eigenvalues --- 0.15571 0.15986 0.16012 0.16038 0.16338 Eigenvalues --- 0.16967 0.18866 0.21213 0.22099 0.23071 Eigenvalues --- 0.23599 0.24468 0.24657 0.25671 0.26869 Eigenvalues --- 0.28908 0.29116 0.33275 0.34410 0.34656 Eigenvalues --- 0.34787 0.35078 0.35526 0.35682 0.35736 Eigenvalues --- 0.35772 0.37331 0.40091 0.41224 0.41772 Eigenvalues --- 0.43563 0.45268 0.46821 0.48807 0.57580 Eigenvalues --- 0.59360 0.59775 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-9.38796729D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60998 0.45979 -0.11132 0.17349 -0.16796 RFO-DIIS coefs: 0.03602 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00108612 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66386 -0.00003 0.00001 -0.00019 -0.00018 2.66368 R2 2.66515 0.00003 -0.00005 0.00008 0.00003 2.66518 R3 2.67871 0.00002 0.00014 0.00004 0.00018 2.67889 R4 2.60006 0.00001 -0.00007 0.00024 0.00017 2.60023 R5 2.04622 0.00002 0.00001 0.00004 0.00005 2.04627 R6 2.63140 -0.00000 0.00007 -0.00011 -0.00004 2.63136 R7 2.85787 0.00000 -0.00006 0.00019 0.00014 2.85801 R8 2.63524 0.00005 -0.00006 0.00018 0.00012 2.63536 R9 2.04827 -0.00002 0.00001 -0.00009 -0.00008 2.04819 R10 2.59934 -0.00002 0.00006 -0.00010 -0.00003 2.59931 R11 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R12 2.04720 -0.00000 -0.00001 -0.00002 -0.00002 2.04718 R13 3.11283 -0.00000 -0.00015 0.00006 -0.00009 3.11275 R14 2.05559 0.00000 -0.00000 0.00002 0.00001 2.05561 R15 3.41025 -0.00001 -0.00005 0.00006 0.00000 3.41025 R16 2.05516 -0.00000 -0.00002 0.00000 -0.00001 2.05514 R17 2.05399 -0.00000 0.00001 -0.00001 0.00000 2.05399 R18 2.05403 -0.00000 -0.00000 -0.00001 -0.00001 2.05403 R19 2.51548 0.00001 0.00000 0.00005 0.00005 2.51552 R20 2.51478 -0.00001 -0.00005 0.00006 0.00001 2.51479 R21 2.51500 0.00001 0.00002 -0.00005 -0.00003 2.51497 A1 2.09197 0.00001 -0.00000 0.00003 0.00003 2.09200 A2 2.04709 -0.00000 -0.00005 0.00005 -0.00000 2.04708 A3 2.14413 -0.00000 0.00005 -0.00007 -0.00002 2.14410 A4 2.08630 0.00001 -0.00001 0.00008 0.00007 2.08637 A5 2.10001 0.00000 0.00004 0.00000 0.00004 2.10006 A6 2.09688 -0.00001 -0.00003 -0.00008 -0.00012 2.09676 A7 2.09732 -0.00000 0.00002 -0.00010 -0.00007 2.09724 A8 2.11434 -0.00012 0.00014 -0.00086 -0.00072 2.11361 A9 2.07152 0.00012 -0.00015 0.00096 0.00080 2.07232 A10 2.10801 -0.00001 -0.00002 -0.00002 -0.00003 2.10798 A11 2.08220 0.00001 -0.00002 0.00007 0.00005 2.08225 A12 2.09297 -0.00000 0.00004 -0.00006 -0.00002 2.09295 A13 2.09053 0.00000 -0.00002 0.00007 0.00006 2.09059 A14 2.09249 -0.00000 0.00005 -0.00011 -0.00006 2.09243 A15 2.10016 0.00000 -0.00003 0.00003 0.00000 2.10017 A16 2.09224 -0.00000 0.00002 -0.00007 -0.00005 2.09219 A17 2.09961 -0.00000 0.00005 -0.00001 0.00004 2.09964 A18 2.09134 0.00000 -0.00007 0.00008 0.00001 2.09135 A19 2.19260 -0.00001 -0.00004 -0.00000 -0.00004 2.19255 A20 2.04933 0.00000 -0.00008 -0.00002 -0.00010 2.04923 A21 2.04126 0.00000 0.00012 0.00003 0.00014 2.04140 A22 1.80348 0.00001 0.00007 0.00013 0.00020 1.80368 A23 1.84452 0.00000 0.00008 -0.00000 0.00007 1.84460 A24 1.91456 -0.00000 0.00004 -0.00025 -0.00020 1.91436 A25 1.91399 0.00000 -0.00001 0.00009 0.00007 1.91406 A26 1.91780 0.00000 0.00002 0.00008 0.00010 1.91790 A27 1.91780 0.00000 0.00003 0.00002 0.00005 1.91785 A28 1.95212 -0.00000 -0.00014 0.00006 -0.00008 1.95204 A29 1.92904 0.00003 -0.00004 0.00011 0.00007 1.92911 A30 1.94368 -0.00007 0.00003 -0.00038 -0.00035 1.94333 A31 1.92942 0.00005 0.00000 0.00043 0.00043 1.92985 A32 1.88910 -0.00001 0.00011 -0.00030 -0.00019 1.88891 A33 1.88091 -0.00001 -0.00001 0.00021 0.00020 1.88111 A34 1.88984 0.00000 -0.00008 -0.00007 -0.00016 1.88968 D1 0.00007 0.00000 0.00034 -0.00016 0.00018 0.00025 D2 -3.14058 -0.00000 -0.00010 -0.00000 -0.00011 -3.14068 D3 -3.14131 -0.00000 0.00029 -0.00022 0.00007 -3.14124 D4 0.00123 -0.00000 -0.00015 -0.00007 -0.00022 0.00102 D5 -0.00016 0.00000 -0.00017 0.00012 -0.00005 -0.00020 D6 3.14127 -0.00000 0.00000 -0.00012 -0.00011 3.14116 D7 3.14121 0.00000 -0.00012 0.00019 0.00007 3.14128 D8 -0.00055 0.00000 0.00005 -0.00005 0.00000 -0.00055 D9 -3.14148 0.00000 0.00011 0.00010 0.00021 -3.14128 D10 0.00034 -0.00000 0.00007 -0.00006 0.00001 0.00035 D11 0.00033 -0.00000 0.00006 0.00003 0.00009 0.00043 D12 -3.14103 -0.00001 0.00003 -0.00013 -0.00010 -3.14113 D13 0.00019 -0.00000 -0.00030 0.00002 -0.00028 -0.00009 D14 3.13791 -0.00000 -0.00001 -0.00015 -0.00016 3.13774 D15 3.14083 -0.00000 0.00014 -0.00013 0.00001 3.14084 D16 -0.00463 0.00000 0.00043 -0.00031 0.00013 -0.00451 D17 -0.00036 0.00000 0.00009 0.00015 0.00024 -0.00012 D18 -3.14093 0.00000 0.00030 -0.00002 0.00028 -3.14065 D19 -3.13817 0.00000 -0.00020 0.00033 0.00013 -3.13804 D20 0.00444 -0.00000 0.00001 0.00015 0.00017 0.00461 D21 -2.05757 0.00002 0.00197 0.00046 0.00243 -2.05514 D22 0.04294 -0.00001 0.00211 -0.00010 0.00201 0.04495 D23 2.14464 -0.00002 0.00202 -0.00015 0.00187 2.14651 D24 1.08020 0.00003 0.00226 0.00028 0.00255 1.08275 D25 -3.10247 -0.00001 0.00239 -0.00027 0.00212 -3.10035 D26 -1.00077 -0.00002 0.00231 -0.00033 0.00198 -0.99879 D27 0.00027 -0.00000 0.00009 -0.00019 -0.00010 0.00017 D28 -3.14090 -0.00000 -0.00006 -0.00015 -0.00021 -3.14111 D29 3.14083 0.00000 -0.00013 -0.00001 -0.00014 3.14069 D30 -0.00034 -0.00000 -0.00027 0.00003 -0.00024 -0.00058 D31 -0.00001 -0.00000 -0.00005 0.00005 0.00001 -0.00000 D32 -3.14144 0.00000 -0.00022 0.00029 0.00008 -3.14137 D33 3.14116 0.00000 0.00010 0.00001 0.00011 3.14127 D34 -0.00027 0.00000 -0.00007 0.00025 0.00018 -0.00009 D35 -3.14031 -0.00001 0.00029 -0.00039 -0.00010 -3.14042 D36 0.00105 0.00000 0.00032 -0.00023 0.00009 0.00114 D37 -3.13067 0.00000 0.00078 0.00002 0.00080 -3.12986 D38 -1.06412 0.00000 0.00087 -0.00001 0.00086 -1.06326 D39 1.08626 -0.00000 0.00071 -0.00005 0.00067 1.08692 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.005185 0.001800 NO RMS Displacement 0.001086 0.001200 YES Predicted change in Energy=-1.145927D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.248904 -0.435423 0.367150 2 6 0 -0.170717 -0.225470 -0.962018 3 6 0 -1.506082 -0.331206 -1.276578 4 6 0 -2.435238 -0.643618 -0.287640 5 6 0 -2.031163 -0.853603 1.030489 6 6 0 -0.699995 -0.751590 1.361496 7 6 0 1.635119 -0.314180 0.637929 8 16 0 2.346410 -0.516024 2.109858 9 6 0 4.095007 -0.226114 1.770696 10 1 0 0.551541 0.016815 -1.731549 11 6 0 -1.995769 -0.108286 -2.690028 12 1 0 -2.764642 -1.095830 1.786604 13 1 0 -0.385296 -0.914774 2.385175 14 1 0 2.288463 -0.066566 -0.195795 15 1 0 4.605483 -0.362569 2.721237 16 1 0 4.454120 -0.956209 1.049998 17 1 0 4.235360 0.792591 1.418575 18 1 0 -3.483495 -0.724271 -0.551065 19 9 0 -2.827379 0.930048 -2.737664 20 9 0 -0.984181 0.130159 -3.521163 21 9 0 -2.654751 -1.177280 -3.130705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409557 0.000000 3 C 2.406798 1.375982 0.000000 4 C 2.770688 2.399518 1.392455 0.000000 5 C 2.411140 2.797480 2.423049 1.394573 0.000000 6 C 1.410352 2.440421 2.790328 2.396325 1.375493 7 C 1.417608 2.414280 3.678691 4.187244 3.726487 8 S 2.728197 3.982056 5.132621 5.350554 4.521299 9 C 4.099544 5.065978 6.377234 6.859675 6.202548 10 H 2.168098 1.082837 2.135867 3.382587 3.880315 11 C 3.806824 2.516061 1.512391 2.500237 3.794601 12 H 3.395945 3.878259 3.398780 2.148369 1.080914 13 H 2.168966 3.424163 3.873648 3.379309 2.132556 14 H 2.147735 2.580682 3.954326 4.759703 4.558768 15 H 4.952456 6.033014 7.303063 7.661859 6.866208 16 H 4.292010 5.096206 6.428654 7.024973 6.486124 17 H 4.301784 5.110498 6.441345 7.033544 6.490753 18 H 3.854524 3.375231 2.142670 1.083855 2.151118 19 F 4.579072 3.397939 2.339094 2.938166 4.244331 20 F 4.118174 2.708766 2.350191 3.627667 4.772996 21 F 4.606144 3.432138 2.339460 2.901035 4.220091 6 7 8 9 10 6 C 0.000000 7 C 2.483472 0.000000 8 S 3.145809 1.647194 0.000000 9 C 4.841034 2.709606 1.804624 0.000000 10 H 3.423991 2.626428 4.273392 4.988074 0.000000 11 C 4.302059 4.929608 6.485342 7.550462 2.724540 12 H 2.135881 4.613927 5.153981 6.914582 4.961094 13 H 1.083321 2.737820 2.774350 4.574379 4.323534 14 H 3.438792 1.087781 2.349767 2.675096 2.319998 15 H 5.490749 3.628440 2.345367 1.087536 6.033712 16 H 5.167572 2.920406 2.399898 1.086926 4.890184 17 H 5.171603 2.931826 2.399683 1.086945 4.908730 18 H 3.377353 5.270872 6.411838 7.941815 4.268989 19 F 4.914955 5.732070 7.235861 8.341549 3.641890 20 F 4.969768 4.935201 6.574099 7.343626 2.360933 21 F 4.917536 5.774992 7.274089 8.395694 3.696460 11 12 13 14 15 11 C 0.000000 12 H 4.648294 0.000000 13 H 5.385326 2.460154 0.000000 14 H 4.957578 5.524777 3.811804 0.000000 15 H 8.539495 7.465250 5.032469 3.737014 0.000000 16 H 7.503854 7.257590 5.020395 2.652081 1.779989 17 H 7.517923 7.259587 5.019947 2.671095 1.779976 18 H 2.677299 2.473763 4.272779 5.820163 8.733290 19 F 1.331158 4.957532 5.967464 5.798808 9.312245 20 F 1.330770 5.731097 6.027883 4.669794 8.393728 21 F 1.330866 4.919211 5.970283 5.855148 9.360555 16 17 18 19 20 16 H 0.000000 17 H 1.800558 0.000000 18 H 8.100798 8.109320 0.000000 19 F 8.421673 8.196066 2.819304 0.000000 20 F 7.186851 7.216885 3.974682 2.156634 0.000000 21 F 8.250043 8.488226 2.747103 2.150608 2.157002 21 21 F 0.000000 Stoichiometry C9H8F3S(1+) Framework group C1[X(C9H8F3S)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.913227 0.252963 -0.001474 2 6 0 0.289049 -0.482823 -0.003318 3 6 0 1.492586 0.184128 -0.003058 4 6 0 1.521010 1.576292 -0.001092 5 6 0 0.337677 2.314232 0.000492 6 6 0 -0.873754 1.662761 0.000314 7 6 0 -2.125230 -0.482335 -0.001384 8 16 0 -3.639997 0.164756 0.000181 9 6 0 -4.712792 -1.286374 0.001585 10 1 0 0.267465 -1.565443 -0.005549 11 6 0 2.803600 -0.569901 -0.000013 12 1 0 0.376546 3.394446 0.001557 13 1 0 -1.793418 2.235302 0.001331 14 1 0 -2.052530 -1.567684 -0.002404 15 1 0 -5.729489 -0.900454 -0.009637 16 1 0 -4.531456 -1.876610 -0.892925 17 1 0 -4.546382 -1.863464 0.907523 18 1 0 2.476799 2.087377 -0.001800 19 9 0 3.496290 -0.297418 1.103579 20 9 0 2.606199 -1.884862 -0.053501 21 9 0 3.548500 -0.216966 -1.044889 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6447338 0.3068439 0.2712488 Standard basis: def2TZVP (5D, 7F) There are 522 symmetry adapted cartesian basis functions of A symmetry. There are 457 symmetry adapted basis functions of A symmetry. 457 basis functions, 745 primitive gaussians, 522 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 871.9572504356 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14118 LenP2D= 33026. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 7.43D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Initial guess from the checkpoint file: "4-thionium_3cf3_3_1_m062x.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000214 0.000032 0.000011 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -1045.23753733 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14118 LenP2D= 33026. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049292 -0.000000598 0.000017699 2 6 -0.000017463 0.000022096 -0.000012037 3 6 -0.000000846 -0.000031917 0.000000479 4 6 0.000017129 0.000010701 -0.000040356 5 6 0.000028304 0.000001904 0.000021822 6 6 -0.000043689 -0.000003287 0.000003971 7 6 -0.000029732 -0.000004411 -0.000040743 8 16 0.000002494 0.000007585 0.000029139 9 6 -0.000016295 -0.000010192 -0.000033470 10 1 -0.000001261 -0.000006732 0.000001799 11 6 0.000004653 -0.000000881 0.000010640 12 1 0.000000443 0.000000116 0.000000834 13 1 0.000006325 0.000005403 0.000004475 14 1 0.000006634 -0.000002715 0.000005285 15 1 -0.000002281 -0.000002948 -0.000001988 16 1 0.000014784 0.000001757 0.000002180 17 1 -0.000001199 0.000003727 -0.000002663 18 1 -0.000010366 0.000004362 0.000004629 19 9 -0.000015429 -0.000028175 0.000002606 20 9 0.000026524 0.000014858 -0.000013947 21 9 -0.000018019 0.000019346 0.000039643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049292 RMS 0.000017870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042642 RMS 0.000013375 Search for a local minimum. Step number 43 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 35 36 37 38 39 40 41 42 43 DE= -8.10D-08 DEPred=-1.15D-07 R= 7.07D-01 Trust test= 7.07D-01 RLast= 5.72D-03 DXMaxT set to 5.18D-01 ITU= 0 0 1 0 1 1 -1 0 1 -1 1 1 0 -1 1 1 -1 1 -1 1 ITU= 1 1 1 -1 -1 -1 1 1 -1 1 -1 1 1 0 1 1 1 1 -1 1 ITU= 1 1 0 Eigenvalues --- 0.00025 0.00035 0.00793 0.01454 0.01457 Eigenvalues --- 0.01716 0.01917 0.02003 0.02049 0.02142 Eigenvalues --- 0.02157 0.02212 0.02831 0.04135 0.05922 Eigenvalues --- 0.10407 0.10732 0.12073 0.13449 0.14415 Eigenvalues --- 0.15180 0.15989 0.16011 0.16018 0.16330 Eigenvalues --- 0.16966 0.17902 0.20747 0.22058 0.23041 Eigenvalues --- 0.23704 0.24223 0.24948 0.25526 0.26015 Eigenvalues --- 0.28768 0.29012 0.33358 0.34365 0.34654 Eigenvalues --- 0.34782 0.35050 0.35523 0.35618 0.35689 Eigenvalues --- 0.35737 0.37658 0.40078 0.41339 0.41622 Eigenvalues --- 0.43618 0.45294 0.46791 0.48181 0.58425 Eigenvalues --- 0.59219 0.59787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-2.71465780D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78628 0.57016 -0.36566 0.04929 -0.02720 RFO-DIIS coefs: -0.00431 -0.00856 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00307123 RMS(Int)= 0.00000957 Iteration 2 RMS(Cart)= 0.00001002 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66368 0.00001 0.00008 -0.00003 0.00005 2.66373 R2 2.66518 0.00002 -0.00000 0.00008 0.00008 2.66525 R3 2.67889 -0.00004 -0.00014 -0.00003 -0.00017 2.67872 R4 2.60023 -0.00002 -0.00008 0.00002 -0.00006 2.60017 R5 2.04627 -0.00000 -0.00001 0.00000 -0.00000 2.04626 R6 2.63136 -0.00003 -0.00000 -0.00007 -0.00007 2.63129 R7 2.85801 -0.00003 -0.00008 -0.00003 -0.00011 2.85790 R8 2.63536 0.00001 -0.00003 0.00007 0.00004 2.63540 R9 2.04819 0.00001 0.00003 -0.00000 0.00003 2.04822 R10 2.59931 -0.00003 -0.00000 -0.00008 -0.00008 2.59923 R11 2.04263 -0.00000 -0.00000 0.00000 -0.00000 2.04263 R12 2.04718 0.00000 0.00002 0.00000 0.00002 2.04720 R13 3.11275 0.00001 0.00009 0.00000 0.00010 3.11284 R14 2.05561 -0.00000 -0.00000 -0.00000 -0.00001 2.05560 R15 3.41025 -0.00001 -0.00000 -0.00005 -0.00005 3.41019 R16 2.05514 0.00000 0.00002 0.00000 0.00002 2.05516 R17 2.05399 -0.00000 -0.00000 -0.00000 -0.00000 2.05399 R18 2.05403 0.00000 0.00000 0.00000 0.00000 2.05403 R19 2.51552 -0.00001 -0.00005 -0.00000 -0.00005 2.51548 R20 2.51479 0.00003 0.00001 0.00005 0.00006 2.51485 R21 2.51497 -0.00002 0.00005 -0.00005 0.00000 2.51497 A1 2.09200 -0.00000 -0.00002 -0.00000 -0.00002 2.09198 A2 2.04708 -0.00000 0.00003 -0.00002 0.00001 2.04709 A3 2.14410 0.00001 -0.00001 0.00002 0.00001 2.14412 A4 2.08637 -0.00001 -0.00004 0.00001 -0.00004 2.08633 A5 2.10006 0.00000 -0.00001 0.00001 0.00000 2.10006 A6 2.09676 0.00001 0.00005 -0.00001 0.00003 2.09680 A7 2.09724 0.00001 0.00005 -0.00000 0.00005 2.09729 A8 2.11361 0.00002 0.00024 -0.00007 0.00017 2.11378 A9 2.07232 -0.00003 -0.00029 0.00008 -0.00021 2.07211 A10 2.10798 0.00000 0.00000 0.00001 0.00001 2.10800 A11 2.08225 0.00000 -0.00002 0.00004 0.00002 2.08227 A12 2.09295 -0.00000 0.00002 -0.00005 -0.00003 2.09292 A13 2.09059 -0.00000 -0.00002 0.00000 -0.00002 2.09056 A14 2.09243 -0.00000 0.00003 -0.00004 -0.00001 2.09242 A15 2.10017 0.00000 -0.00000 0.00003 0.00003 2.10020 A16 2.09219 -0.00000 0.00003 -0.00001 0.00002 2.09221 A17 2.09964 -0.00000 -0.00004 -0.00002 -0.00006 2.09958 A18 2.09135 0.00001 0.00001 0.00003 0.00005 2.09139 A19 2.19255 -0.00001 0.00004 -0.00004 -0.00000 2.19255 A20 2.04923 0.00001 0.00007 0.00007 0.00014 2.04937 A21 2.04140 -0.00001 -0.00010 -0.00004 -0.00014 2.04126 A22 1.80368 -0.00004 -0.00010 -0.00011 -0.00020 1.80348 A23 1.84460 -0.00001 -0.00004 -0.00008 -0.00011 1.84448 A24 1.91436 0.00003 0.00007 0.00012 0.00019 1.91455 A25 1.91406 -0.00001 -0.00002 0.00001 -0.00000 1.91406 A26 1.91790 -0.00001 -0.00007 -0.00004 -0.00012 1.91778 A27 1.91785 0.00000 -0.00005 -0.00002 -0.00007 1.91779 A28 1.95204 0.00000 0.00009 0.00000 0.00009 1.95213 A29 1.92911 0.00001 0.00001 0.00006 0.00006 1.92917 A30 1.94333 0.00001 0.00012 -0.00002 0.00010 1.94343 A31 1.92985 -0.00004 -0.00021 -0.00002 -0.00023 1.92962 A32 1.88891 0.00001 0.00007 0.00004 0.00011 1.88902 A33 1.88111 -0.00002 -0.00007 -0.00010 -0.00017 1.88094 A34 1.88968 0.00004 0.00009 0.00004 0.00013 1.88981 D1 0.00025 -0.00000 -0.00035 0.00019 -0.00017 0.00008 D2 -3.14068 0.00000 -0.00009 -0.00003 -0.00012 -3.14080 D3 -3.14124 -0.00000 -0.00027 0.00008 -0.00019 -3.14143 D4 0.00102 0.00000 -0.00001 -0.00014 -0.00014 0.00087 D5 -0.00020 0.00000 0.00022 -0.00009 0.00013 -0.00007 D6 3.14116 0.00000 0.00019 -0.00002 0.00017 3.14133 D7 3.14128 0.00000 0.00014 0.00002 0.00016 3.14143 D8 -0.00055 0.00000 0.00011 0.00009 0.00020 -0.00035 D9 -3.14128 -0.00000 -0.00012 -0.00020 -0.00032 3.14159 D10 0.00035 -0.00000 -0.00010 -0.00016 -0.00026 0.00009 D11 0.00043 -0.00000 -0.00004 -0.00031 -0.00035 0.00008 D12 -3.14113 -0.00000 -0.00002 -0.00027 -0.00029 -3.14142 D13 -0.00009 0.00000 0.00027 -0.00013 0.00014 0.00005 D14 3.13774 0.00000 0.00079 -0.00018 0.00061 3.13836 D15 3.14084 -0.00000 0.00000 0.00009 0.00009 3.14094 D16 -0.00451 -0.00000 0.00052 0.00005 0.00057 -0.00394 D17 -0.00012 -0.00000 -0.00005 -0.00002 -0.00007 -0.00019 D18 -3.14065 -0.00000 -0.00045 0.00009 -0.00036 -3.14101 D19 -3.13804 0.00000 -0.00056 0.00002 -0.00054 -3.13858 D20 0.00461 -0.00000 -0.00096 0.00014 -0.00082 0.00379 D21 -2.05514 -0.00002 -0.00746 -0.00004 -0.00750 -2.06264 D22 0.04495 -0.00000 -0.00729 0.00003 -0.00725 0.03769 D23 2.14651 0.00002 -0.00724 0.00006 -0.00718 2.13933 D24 1.08275 -0.00002 -0.00694 -0.00009 -0.00703 1.07571 D25 -3.10035 -0.00000 -0.00677 -0.00001 -0.00679 -3.10714 D26 -0.99879 0.00002 -0.00673 0.00001 -0.00671 -1.00550 D27 0.00017 -0.00000 -0.00008 0.00012 0.00004 0.00020 D28 -3.14111 0.00000 -0.00005 0.00003 -0.00002 -3.14113 D29 3.14069 0.00000 0.00032 0.00000 0.00032 3.14101 D30 -0.00058 0.00000 0.00035 -0.00009 0.00026 -0.00032 D31 -0.00000 -0.00000 -0.00001 -0.00006 -0.00006 -0.00007 D32 -3.14137 -0.00000 0.00002 -0.00013 -0.00010 -3.14147 D33 3.14127 -0.00000 -0.00004 0.00003 -0.00001 3.14126 D34 -0.00009 -0.00000 -0.00001 -0.00004 -0.00005 -0.00014 D35 -3.14042 -0.00000 -0.00032 0.00012 -0.00019 -3.14061 D36 0.00114 -0.00000 -0.00033 0.00008 -0.00025 0.00089 D37 -3.12986 -0.00000 -0.00184 -0.00002 -0.00186 -3.13172 D38 -1.06326 -0.00001 -0.00191 -0.00005 -0.00196 -1.06522 D39 1.08692 0.00001 -0.00176 0.00004 -0.00172 1.08521 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.014857 0.001800 NO RMS Displacement 0.003071 0.001200 NO Predicted change in Energy=-9.673907D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.248963 -0.435127 0.367215 2 6 0 -0.170605 -0.225102 -0.961989 3 6 0 -1.505959 -0.330638 -1.276525 4 6 0 -2.435195 -0.642736 -0.287612 5 6 0 -2.031219 -0.852716 1.030570 6 6 0 -0.700076 -0.750956 1.361591 7 6 0 1.635132 -0.314344 0.637969 8 16 0 2.346326 -0.515934 2.110037 9 6 0 4.094985 -0.227122 1.770404 10 1 0 0.551712 0.017029 -1.731510 11 6 0 -1.995749 -0.108474 -2.689998 12 1 0 -2.764798 -1.094682 1.786670 13 1 0 -0.385397 -0.914027 2.385303 14 1 0 2.288707 -0.067248 -0.195723 15 1 0 4.605234 -0.361532 2.721367 16 1 0 4.454255 -0.958899 1.051495 17 1 0 4.235580 0.790799 1.416115 18 1 0 -3.483516 -0.722902 -0.550995 19 9 0 -2.834300 0.924275 -2.736660 20 9 0 -0.985021 0.138021 -3.519878 21 9 0 -2.647359 -1.181085 -3.132846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409585 0.000000 3 C 2.406772 1.375952 0.000000 4 C 2.770668 2.399494 1.392420 0.000000 5 C 2.411151 2.797513 2.423046 1.394594 0.000000 6 C 1.410392 2.440468 2.790299 2.396293 1.375453 7 C 1.417520 2.414231 3.678588 4.187135 3.726407 8 S 2.728166 3.982068 5.132567 5.350490 4.521235 9 C 4.099280 5.065691 6.376917 6.859403 6.202346 10 H 2.168121 1.082835 2.135860 3.382565 3.880345 11 C 3.806834 2.516103 1.512335 2.500002 3.794441 12 H 3.395971 3.878290 3.398765 2.148381 1.080913 13 H 2.168972 3.424196 3.873628 3.379312 2.132555 14 H 2.147741 2.580754 3.954365 4.759714 4.558784 15 H 4.952227 6.032774 7.302793 7.661637 6.866045 16 H 4.292675 5.097245 6.429506 7.025503 6.486377 17 H 4.300721 5.109001 6.439970 7.032563 6.490189 18 H 3.854519 3.375219 2.142661 1.083870 2.151131 19 F 4.581323 3.400853 2.339079 2.934731 4.242011 20 F 4.118337 2.708861 2.350244 3.627689 4.773119 21 F 4.603863 3.429408 2.339226 2.903479 4.221550 6 7 8 9 10 6 C 0.000000 7 C 2.483436 0.000000 8 S 3.145786 1.647246 0.000000 9 C 4.840882 2.709408 1.804597 0.000000 10 H 3.424039 2.626411 4.273426 4.987764 0.000000 11 C 4.301968 4.929609 6.485366 7.550252 2.724704 12 H 2.135864 4.613873 5.153940 6.914444 4.961122 13 H 1.083330 2.737761 2.774267 4.574250 4.323562 14 H 3.438823 1.087776 2.349716 2.674669 2.320107 15 H 5.490625 3.628262 2.345258 1.087544 6.033446 16 H 5.167836 2.921286 2.400019 1.086923 4.891563 17 H 5.171139 2.930731 2.399658 1.086945 4.906847 18 H 3.377323 5.270779 6.411785 7.941559 4.268979 19 F 4.914974 5.735688 7.239030 8.345917 3.646711 20 F 4.969930 4.935334 6.574303 7.343491 2.361027 21 F 4.916999 5.771483 7.270979 8.391132 3.692327 11 12 13 14 15 11 C 0.000000 12 H 4.648075 0.000000 13 H 5.385243 2.460192 0.000000 14 H 4.957789 5.524799 3.811766 0.000000 15 H 8.539315 7.465155 5.032354 3.736619 0.000000 16 H 7.504969 7.257661 5.020287 2.653336 1.779920 17 H 7.516537 7.259314 5.019879 2.669191 1.779942 18 H 2.676996 2.473753 4.272788 5.820194 8.733088 19 F 1.331133 4.953942 5.967495 5.803851 9.316117 20 F 1.330801 5.731197 6.028061 4.670057 8.393667 21 F 1.330866 4.921676 5.969738 5.850818 9.356473 16 17 18 19 20 16 H 0.000000 17 H 1.800613 0.000000 18 H 8.101350 8.108345 0.000000 19 F 8.427307 8.200400 2.812794 0.000000 20 F 7.189326 7.214209 3.974662 2.156725 0.000000 21 F 8.245665 8.482701 2.752280 2.150454 2.157129 21 21 F 0.000000 Stoichiometry C9H8F3S(1+) Framework group C1[X(C9H8F3S)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.913295 0.252856 -0.001272 2 6 0 0.288962 -0.483014 -0.002768 3 6 0 1.492488 0.183896 -0.002624 4 6 0 1.521008 1.576022 -0.000951 5 6 0 0.337718 2.314072 0.000367 6 6 0 -0.873717 1.662691 0.000256 7 6 0 -2.125268 -0.482320 -0.001285 8 16 0 -3.640042 0.164888 0.000318 9 6 0 -4.712621 -1.286369 0.001206 10 1 0 0.267316 -1.565631 -0.004685 11 6 0 2.803562 -0.569918 -0.000010 12 1 0 0.376687 3.394282 0.001227 13 1 0 -1.793380 2.235249 0.001165 14 1 0 -2.052789 -1.567678 -0.002365 15 1 0 -5.729350 -0.900456 -0.008061 16 1 0 -4.532674 -1.875418 -0.894362 17 1 0 -4.544969 -1.864616 0.906177 18 1 0 2.476837 2.087065 -0.001411 19 9 0 3.500616 -0.290469 1.099053 20 9 0 2.606265 -1.885253 -0.044740 21 9 0 3.544227 -0.223000 -1.049900 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6448822 0.3068468 0.2712532 Standard basis: def2TZVP (5D, 7F) There are 522 symmetry adapted cartesian basis functions of A symmetry. There are 457 symmetry adapted basis functions of A symmetry. 457 basis functions, 745 primitive gaussians, 522 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 871.9666322006 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14119 LenP2D= 33026. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 7.43D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Initial guess from the checkpoint file: "4-thionium_3cf3_3_1_m062x.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000735 -0.000100 -0.000004 Ang= 0.08 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -1045.23753738 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14119 LenP2D= 33026. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013556 0.000000438 -0.000001725 2 6 0.000004493 -0.000005911 0.000006360 3 6 0.000003529 0.000003080 -0.000003449 4 6 -0.000004117 0.000003851 0.000006130 5 6 -0.000002650 0.000002770 0.000001384 6 6 0.000007075 0.000001781 0.000001198 7 6 0.000013571 0.000001123 0.000005023 8 16 0.000000121 0.000001187 -0.000014286 9 6 0.000006641 -0.000000794 0.000012704 10 1 -0.000001661 -0.000001815 0.000000553 11 6 -0.000000611 0.000013500 0.000000781 12 1 0.000000572 0.000002766 0.000002753 13 1 0.000001529 0.000000984 -0.000000303 14 1 -0.000002447 -0.000001672 -0.000002825 15 1 0.000003863 0.000002163 -0.000005920 16 1 -0.000002055 0.000000644 -0.000006853 17 1 0.000002218 -0.000001255 -0.000008199 18 1 0.000000094 -0.000002845 0.000003498 19 9 -0.000001998 0.000004268 0.000002647 20 9 -0.000014140 -0.000010361 0.000007030 21 9 -0.000000472 -0.000013903 -0.000006499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014286 RMS 0.000005810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016997 RMS 0.000003825 Search for a local minimum. Step number 44 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 35 36 37 38 39 40 41 42 43 44 DE= -5.20D-08 DEPred=-9.67D-08 R= 5.37D-01 Trust test= 5.37D-01 RLast= 1.77D-02 DXMaxT set to 5.18D-01 ITU= 0 0 0 1 0 1 1 -1 0 1 -1 1 1 0 -1 1 1 -1 1 -1 ITU= 1 1 1 1 -1 -1 -1 1 1 -1 1 -1 1 1 0 1 1 1 1 -1 ITU= 1 1 1 0 Eigenvalues --- 0.00012 0.00029 0.00861 0.01388 0.01718 Eigenvalues --- 0.01834 0.01993 0.02026 0.02096 0.02140 Eigenvalues --- 0.02210 0.02254 0.02850 0.04135 0.09172 Eigenvalues --- 0.10395 0.11524 0.12302 0.13420 0.14433 Eigenvalues --- 0.15582 0.15984 0.16010 0.16027 0.16328 Eigenvalues --- 0.16975 0.19379 0.21380 0.22164 0.23292 Eigenvalues --- 0.23805 0.24577 0.24769 0.25708 0.25973 Eigenvalues --- 0.29000 0.31031 0.33227 0.34362 0.34656 Eigenvalues --- 0.34812 0.35110 0.35521 0.35652 0.35699 Eigenvalues --- 0.35735 0.37897 0.40056 0.41365 0.41540 Eigenvalues --- 0.43637 0.45366 0.46795 0.49151 0.58933 Eigenvalues --- 0.59354 0.59813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-3.60367457D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38872 0.51253 0.28005 -0.15652 -0.02478 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023047 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66373 -0.00000 0.00002 -0.00002 -0.00000 2.66373 R2 2.66525 -0.00000 -0.00006 0.00004 -0.00002 2.66524 R3 2.67872 0.00001 0.00005 -0.00001 0.00003 2.67876 R4 2.60017 0.00001 -0.00001 0.00001 0.00000 2.60017 R5 2.04626 -0.00000 -0.00001 0.00000 -0.00000 2.04626 R6 2.63129 0.00000 0.00005 -0.00003 0.00002 2.63131 R7 2.85790 0.00001 0.00002 -0.00001 0.00001 2.85791 R8 2.63540 -0.00000 -0.00006 0.00004 -0.00001 2.63539 R9 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R10 2.59923 0.00000 0.00006 -0.00004 0.00002 2.59925 R11 2.04263 0.00000 -0.00000 0.00000 0.00000 2.04263 R12 2.04720 -0.00000 -0.00000 0.00000 -0.00000 2.04719 R13 3.11284 -0.00000 -0.00003 0.00001 -0.00002 3.11282 R14 2.05560 -0.00000 0.00000 -0.00000 -0.00000 2.05560 R15 3.41019 0.00000 0.00003 -0.00002 0.00001 3.41020 R16 2.05516 -0.00000 -0.00000 -0.00000 -0.00000 2.05516 R17 2.05399 0.00000 0.00000 -0.00000 0.00000 2.05399 R18 2.05403 0.00000 -0.00000 0.00000 0.00000 2.05403 R19 2.51548 0.00000 0.00001 0.00000 0.00001 2.51548 R20 2.51485 -0.00001 -0.00004 0.00002 -0.00002 2.51483 R21 2.51497 0.00001 0.00003 -0.00002 0.00002 2.51499 A1 2.09198 0.00000 0.00000 -0.00000 0.00000 2.09198 A2 2.04709 -0.00000 0.00001 -0.00002 -0.00001 2.04708 A3 2.14412 0.00000 -0.00001 0.00002 0.00001 2.14412 A4 2.08633 0.00000 -0.00000 0.00001 0.00000 2.08634 A5 2.10006 -0.00000 -0.00000 -0.00000 -0.00001 2.10005 A6 2.09680 -0.00000 0.00000 -0.00000 0.00000 2.09680 A7 2.09729 -0.00000 -0.00000 -0.00001 -0.00001 2.09728 A8 2.11378 0.00001 0.00007 -0.00005 0.00002 2.11380 A9 2.07211 -0.00000 -0.00007 0.00005 -0.00002 2.07210 A10 2.10800 -0.00000 -0.00001 0.00001 -0.00000 2.10800 A11 2.08227 0.00000 -0.00003 0.00002 -0.00001 2.08226 A12 2.09292 -0.00000 0.00003 -0.00003 0.00001 2.09293 A13 2.09056 0.00000 -0.00000 0.00000 0.00000 2.09057 A14 2.09242 -0.00000 0.00003 -0.00002 0.00000 2.09242 A15 2.10020 0.00000 -0.00003 0.00002 -0.00001 2.10020 A16 2.09221 -0.00000 0.00001 -0.00001 -0.00000 2.09221 A17 2.09958 0.00000 0.00003 -0.00001 0.00001 2.09960 A18 2.09139 -0.00000 -0.00003 0.00002 -0.00001 2.09138 A19 2.19255 -0.00000 0.00001 -0.00003 -0.00001 2.19254 A20 2.04937 -0.00000 -0.00006 0.00004 -0.00002 2.04935 A21 2.04126 0.00000 0.00005 -0.00002 0.00003 2.04130 A22 1.80348 0.00002 0.00009 -0.00003 0.00006 1.80354 A23 1.84448 0.00001 0.00005 -0.00002 0.00003 1.84451 A24 1.91455 -0.00001 -0.00009 0.00005 -0.00004 1.91451 A25 1.91406 0.00000 0.00000 0.00000 0.00001 1.91407 A26 1.91778 0.00000 0.00004 -0.00001 0.00003 1.91781 A27 1.91779 0.00000 0.00002 -0.00000 0.00002 1.91780 A28 1.95213 -0.00000 -0.00002 -0.00001 -0.00004 1.95209 A29 1.92917 -0.00000 -0.00004 0.00004 -0.00000 1.92917 A30 1.94343 -0.00000 0.00002 -0.00002 -0.00000 1.94342 A31 1.92962 0.00000 0.00002 -0.00001 0.00001 1.92963 A32 1.88902 0.00000 -0.00001 0.00002 0.00000 1.88902 A33 1.88094 0.00001 0.00007 -0.00004 0.00003 1.88096 A34 1.88981 -0.00001 -0.00005 0.00002 -0.00003 1.88978 D1 0.00008 0.00000 -0.00005 0.00007 0.00002 0.00011 D2 -3.14080 0.00000 0.00002 -0.00001 0.00002 -3.14079 D3 -3.14143 0.00000 0.00000 0.00003 0.00003 -3.14140 D4 0.00087 -0.00000 0.00007 -0.00005 0.00002 0.00089 D5 -0.00007 -0.00000 0.00001 -0.00002 -0.00001 -0.00009 D6 3.14133 -0.00000 -0.00001 -0.00002 -0.00003 3.14130 D7 3.14143 -0.00000 -0.00004 0.00002 -0.00002 3.14141 D8 -0.00035 -0.00000 -0.00006 0.00002 -0.00004 -0.00039 D9 3.14159 -0.00000 0.00013 -0.00017 -0.00004 3.14155 D10 0.00009 -0.00000 0.00012 -0.00014 -0.00002 0.00006 D11 0.00008 -0.00000 0.00018 -0.00022 -0.00003 0.00004 D12 -3.14142 -0.00000 0.00017 -0.00019 -0.00002 -3.14144 D13 0.00005 -0.00000 0.00003 -0.00006 -0.00003 0.00002 D14 3.13836 -0.00000 0.00003 -0.00009 -0.00006 3.13829 D15 3.14094 -0.00000 -0.00004 0.00002 -0.00002 3.14091 D16 -0.00394 0.00000 -0.00004 -0.00002 -0.00006 -0.00400 D17 -0.00019 0.00000 0.00002 0.00000 0.00002 -0.00017 D18 -3.14101 0.00000 0.00002 0.00007 0.00009 -3.14092 D19 -3.13858 0.00000 0.00002 0.00003 0.00006 -3.13852 D20 0.00379 0.00000 0.00002 0.00010 0.00012 0.00391 D21 -2.06264 0.00000 0.00034 0.00002 0.00035 -2.06229 D22 0.03769 0.00000 0.00031 0.00005 0.00036 0.03805 D23 2.13933 -0.00001 0.00027 0.00005 0.00032 2.13965 D24 1.07571 0.00000 0.00034 -0.00002 0.00032 1.07603 D25 -3.10714 0.00000 0.00031 0.00002 0.00032 -3.10682 D26 -1.00550 -0.00001 0.00027 0.00002 0.00028 -1.00522 D27 0.00020 -0.00000 -0.00006 0.00005 -0.00001 0.00019 D28 -3.14113 0.00000 -0.00001 0.00002 0.00001 -3.14112 D29 3.14101 -0.00000 -0.00006 -0.00002 -0.00008 3.14093 D30 -0.00032 -0.00000 -0.00001 -0.00004 -0.00005 -0.00037 D31 -0.00007 0.00000 0.00004 -0.00003 0.00001 -0.00006 D32 -3.14147 0.00000 0.00006 -0.00003 0.00003 -3.14144 D33 3.14126 -0.00000 -0.00001 -0.00001 -0.00002 3.14125 D34 -0.00014 0.00000 0.00001 -0.00001 0.00000 -0.00014 D35 -3.14061 0.00000 -0.00003 0.00003 -0.00001 -3.14062 D36 0.00089 0.00000 -0.00002 -0.00000 -0.00002 0.00087 D37 -3.13172 -0.00000 -0.00030 -0.00017 -0.00047 -3.13219 D38 -1.06522 0.00000 -0.00027 -0.00017 -0.00044 -1.06566 D39 1.08521 -0.00000 -0.00036 -0.00015 -0.00051 1.08470 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000991 0.001800 YES RMS Displacement 0.000230 0.001200 YES Predicted change in Energy=-1.908046D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4096 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4104 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4175 -DE/DX = 0.0 ! ! R4 R(2,3) 1.376 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0828 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3924 -DE/DX = 0.0 ! ! R7 R(3,11) 1.5123 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3946 -DE/DX = 0.0 ! ! R9 R(4,18) 1.0839 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3755 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0809 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0833 -DE/DX = 0.0 ! ! R13 R(7,8) 1.6472 -DE/DX = 0.0 ! ! R14 R(7,14) 1.0878 -DE/DX = 0.0 ! ! R15 R(8,9) 1.8046 -DE/DX = 0.0 ! ! R16 R(9,15) 1.0875 -DE/DX = 0.0 ! ! R17 R(9,16) 1.0869 -DE/DX = 0.0 ! ! R18 R(9,17) 1.0869 -DE/DX = 0.0 ! ! R19 R(11,19) 1.3311 -DE/DX = 0.0 ! ! R20 R(11,20) 1.3308 -DE/DX = 0.0 ! ! R21 R(11,21) 1.3309 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.8617 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.2896 -DE/DX = 0.0 ! ! A3 A(6,1,7) 122.8488 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.5381 -DE/DX = 0.0 ! ! A5 A(1,2,10) 120.3243 -DE/DX = 0.0 ! ! A6 A(3,2,10) 120.1376 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1658 -DE/DX = 0.0 ! ! A8 A(2,3,11) 121.1107 -DE/DX = 0.0 ! ! A9 A(4,3,11) 118.7233 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.7793 -DE/DX = 0.0 ! ! A11 A(3,4,18) 119.3051 -DE/DX = 0.0 ! ! A12 A(5,4,18) 119.9156 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.7805 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.8869 -DE/DX = 0.0 ! ! A15 A(6,5,12) 120.3327 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.8746 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.2973 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.8281 -DE/DX = 0.0 ! ! A19 A(1,7,8) 125.624 -DE/DX = 0.0 ! ! A20 A(1,7,14) 117.4202 -DE/DX = 0.0 ! ! A21 A(8,7,14) 116.9558 -DE/DX = 0.0 ! ! A22 A(7,8,9) 103.3317 -DE/DX = 0.0 ! ! A23 A(8,9,15) 105.6812 -DE/DX = 0.0 ! ! A24 A(8,9,16) 109.6957 -DE/DX = 0.0 ! ! A25 A(8,9,17) 109.6676 -DE/DX = 0.0 ! ! A26 A(15,9,16) 109.8807 -DE/DX = 0.0 ! ! A27 A(15,9,17) 109.8811 -DE/DX = 0.0 ! ! A28 A(16,9,17) 111.8488 -DE/DX = 0.0 ! ! A29 A(3,11,19) 110.5334 -DE/DX = 0.0 ! ! A30 A(3,11,20) 111.3502 -DE/DX = 0.0 ! ! A31 A(3,11,21) 110.559 -DE/DX = 0.0 ! ! A32 A(19,11,20) 108.2328 -DE/DX = 0.0 ! ! A33 A(19,11,21) 107.7697 -DE/DX = 0.0 ! ! A34 A(20,11,21) 108.2784 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0047 -DE/DX = 0.0 ! ! D2 D(6,1,2,10) -179.9547 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9906 -DE/DX = 0.0 ! ! D4 D(7,1,2,10) 0.0499 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0042 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.9849 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.9909 -DE/DX = 0.0 ! ! D8 D(7,1,6,13) -0.02 -DE/DX = 0.0 ! ! D9 D(2,1,7,8) 179.9997 -DE/DX = 0.0 ! ! D10 D(2,1,7,14) 0.005 -DE/DX = 0.0 ! ! D11 D(6,1,7,8) 0.0045 -DE/DX = 0.0 ! ! D12 D(6,1,7,14) -179.9902 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0028 -DE/DX = 0.0 ! ! D14 D(1,2,3,11) 179.8146 -DE/DX = 0.0 ! ! D15 D(10,2,3,4) 179.9623 -DE/DX = 0.0 ! ! D16 D(10,2,3,11) -0.2259 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.0111 -DE/DX = 0.0 ! ! D18 D(2,3,4,18) -179.9666 -DE/DX = 0.0 ! ! D19 D(11,3,4,5) -179.8273 -DE/DX = 0.0 ! ! D20 D(11,3,4,18) 0.2172 -DE/DX = 0.0 ! ! D21 D(2,3,11,19) -118.1806 -DE/DX = 0.0 ! ! D22 D(2,3,11,20) 2.1597 -DE/DX = 0.0 ! ! D23 D(2,3,11,21) 122.5746 -DE/DX = 0.0 ! ! D24 D(4,3,11,19) 61.6339 -DE/DX = 0.0 ! ! D25 D(4,3,11,20) -178.0259 -DE/DX = 0.0 ! ! D26 D(4,3,11,21) -57.611 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) 0.0116 -DE/DX = 0.0 ! ! D28 D(3,4,5,12) -179.9736 -DE/DX = 0.0 ! ! D29 D(18,4,5,6) 179.9668 -DE/DX = 0.0 ! ! D30 D(18,4,5,12) -0.0183 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.0039 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.993 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.9812 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.008 -DE/DX = 0.0 ! ! D35 D(1,7,8,9) -179.9436 -DE/DX = 0.0 ! ! D36 D(14,7,8,9) 0.0511 -DE/DX = 0.0 ! ! D37 D(7,8,9,15) -179.4344 -DE/DX = 0.0 ! ! D38 D(7,8,9,16) -61.0327 -DE/DX = 0.0 ! ! D39 D(7,8,9,17) 62.1779 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.248963 -0.435127 0.367215 2 6 0 -0.170605 -0.225102 -0.961989 3 6 0 -1.505959 -0.330638 -1.276525 4 6 0 -2.435195 -0.642736 -0.287612 5 6 0 -2.031219 -0.852716 1.030570 6 6 0 -0.700076 -0.750956 1.361591 7 6 0 1.635132 -0.314344 0.637969 8 16 0 2.346326 -0.515934 2.110037 9 6 0 4.094985 -0.227122 1.770404 10 1 0 0.551712 0.017029 -1.731510 11 6 0 -1.995749 -0.108474 -2.689998 12 1 0 -2.764798 -1.094682 1.786670 13 1 0 -0.385397 -0.914027 2.385303 14 1 0 2.288707 -0.067248 -0.195723 15 1 0 4.605234 -0.361532 2.721367 16 1 0 4.454255 -0.958899 1.051495 17 1 0 4.235580 0.790799 1.416115 18 1 0 -3.483516 -0.722902 -0.550995 19 9 0 -2.834300 0.924275 -2.736660 20 9 0 -0.985021 0.138021 -3.519878 21 9 0 -2.647359 -1.181085 -3.132846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409585 0.000000 3 C 2.406772 1.375952 0.000000 4 C 2.770668 2.399494 1.392420 0.000000 5 C 2.411151 2.797513 2.423046 1.394594 0.000000 6 C 1.410392 2.440468 2.790299 2.396293 1.375453 7 C 1.417520 2.414231 3.678588 4.187135 3.726407 8 S 2.728166 3.982068 5.132567 5.350490 4.521235 9 C 4.099280 5.065691 6.376917 6.859403 6.202346 10 H 2.168121 1.082835 2.135860 3.382565 3.880345 11 C 3.806834 2.516103 1.512335 2.500002 3.794441 12 H 3.395971 3.878290 3.398765 2.148381 1.080913 13 H 2.168972 3.424196 3.873628 3.379312 2.132555 14 H 2.147741 2.580754 3.954365 4.759714 4.558784 15 H 4.952227 6.032774 7.302793 7.661637 6.866045 16 H 4.292675 5.097245 6.429506 7.025503 6.486377 17 H 4.300721 5.109001 6.439970 7.032563 6.490189 18 H 3.854519 3.375219 2.142661 1.083870 2.151131 19 F 4.581323 3.400853 2.339079 2.934731 4.242011 20 F 4.118337 2.708861 2.350244 3.627689 4.773119 21 F 4.603863 3.429408 2.339226 2.903479 4.221550 6 7 8 9 10 6 C 0.000000 7 C 2.483436 0.000000 8 S 3.145786 1.647246 0.000000 9 C 4.840882 2.709408 1.804597 0.000000 10 H 3.424039 2.626411 4.273426 4.987764 0.000000 11 C 4.301968 4.929609 6.485366 7.550252 2.724704 12 H 2.135864 4.613873 5.153940 6.914444 4.961122 13 H 1.083330 2.737761 2.774267 4.574250 4.323562 14 H 3.438823 1.087776 2.349716 2.674669 2.320107 15 H 5.490625 3.628262 2.345258 1.087544 6.033446 16 H 5.167836 2.921286 2.400019 1.086923 4.891563 17 H 5.171139 2.930731 2.399658 1.086945 4.906847 18 H 3.377323 5.270779 6.411785 7.941559 4.268979 19 F 4.914974 5.735688 7.239030 8.345917 3.646711 20 F 4.969930 4.935334 6.574303 7.343491 2.361027 21 F 4.916999 5.771483 7.270979 8.391132 3.692327 11 12 13 14 15 11 C 0.000000 12 H 4.648075 0.000000 13 H 5.385243 2.460192 0.000000 14 H 4.957789 5.524799 3.811766 0.000000 15 H 8.539315 7.465155 5.032354 3.736619 0.000000 16 H 7.504969 7.257661 5.020287 2.653336 1.779920 17 H 7.516537 7.259314 5.019879 2.669191 1.779942 18 H 2.676996 2.473753 4.272788 5.820194 8.733088 19 F 1.331133 4.953942 5.967495 5.803851 9.316117 20 F 1.330801 5.731197 6.028061 4.670057 8.393667 21 F 1.330866 4.921676 5.969738 5.850818 9.356473 16 17 18 19 20 16 H 0.000000 17 H 1.800613 0.000000 18 H 8.101350 8.108345 0.000000 19 F 8.427307 8.200400 2.812794 0.000000 20 F 7.189326 7.214209 3.974662 2.156725 0.000000 21 F 8.245665 8.482701 2.752280 2.150454 2.157129 21 21 F 0.000000 Stoichiometry C9H8F3S(1+) Framework group C1[X(C9H8F3S)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.913295 0.252856 -0.001272 2 6 0 0.288962 -0.483014 -0.002768 3 6 0 1.492488 0.183896 -0.002624 4 6 0 1.521008 1.576022 -0.000951 5 6 0 0.337718 2.314072 0.000367 6 6 0 -0.873717 1.662691 0.000256 7 6 0 -2.125268 -0.482320 -0.001285 8 16 0 -3.640042 0.164888 0.000318 9 6 0 -4.712621 -1.286369 0.001206 10 1 0 0.267316 -1.565631 -0.004685 11 6 0 2.803562 -0.569918 -0.000010 12 1 0 0.376687 3.394282 0.001227 13 1 0 -1.793380 2.235249 0.001165 14 1 0 -2.052789 -1.567678 -0.002365 15 1 0 -5.729350 -0.900456 -0.008061 16 1 0 -4.532674 -1.875418 -0.894362 17 1 0 -4.544969 -1.864616 0.906177 18 1 0 2.476837 2.087065 -0.001411 19 9 0 3.500616 -0.290469 1.099053 20 9 0 2.606265 -1.885253 -0.044740 21 9 0 3.544227 -0.223000 -1.049900 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6448822 0.3068468 0.2712532 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -90.14180 -25.39901 -25.39359 -25.39330 -10.92035 Alpha occ. eigenvalues -- -10.81436 -10.74647 -10.74554 -10.73786 -10.73404 Alpha occ. eigenvalues -- -10.73212 -10.72651 -10.71543 -8.49954 -6.41825 Alpha occ. eigenvalues -- -6.41601 -6.41583 -1.58806 -1.49589 -1.49117 Alpha occ. eigenvalues -- -1.17105 -1.13158 -1.05919 -1.04262 -0.97843 Alpha occ. eigenvalues -- -0.94493 -0.90378 -0.87517 -0.84772 -0.81161 Alpha occ. eigenvalues -- -0.81124 -0.79400 -0.75280 -0.73563 -0.71586 Alpha occ. eigenvalues -- -0.69239 -0.69194 -0.69056 -0.67822 -0.67209 Alpha occ. eigenvalues -- -0.65438 -0.65035 -0.64096 -0.63646 -0.63228 Alpha occ. eigenvalues -- -0.62956 -0.59226 -0.58512 -0.57135 -0.56813 Alpha occ. eigenvalues -- -0.49227 -0.48265 Alpha virt. eigenvalues -- -0.26999 -0.15292 -0.13108 -0.12196 -0.08139 Alpha virt. eigenvalues -- -0.05886 -0.04301 -0.04004 -0.02141 -0.01577 Alpha virt. eigenvalues -- -0.00840 -0.00039 0.01478 0.01744 0.02181 Alpha virt. eigenvalues -- 0.02988 0.05216 0.06286 0.07020 0.07658 Alpha virt. eigenvalues -- 0.08447 0.08553 0.09341 0.09471 0.10315 Alpha virt. eigenvalues -- 0.12128 0.12341 0.13075 0.13485 0.14080 Alpha virt. eigenvalues -- 0.15247 0.16100 0.16184 0.17868 0.19684 Alpha virt. eigenvalues -- 0.19699 0.19938 0.20644 0.20782 0.21678 Alpha virt. eigenvalues -- 0.21964 0.24487 0.24615 0.24826 0.25597 Alpha virt. eigenvalues -- 0.26818 0.27267 0.27705 0.29385 0.29443 Alpha virt. eigenvalues -- 0.30829 0.31552 0.33051 0.33283 0.33921 Alpha virt. eigenvalues -- 0.35300 0.35610 0.35812 0.37189 0.37956 Alpha virt. eigenvalues -- 0.39617 0.40106 0.42517 0.42988 0.45061 Alpha virt. eigenvalues -- 0.45275 0.46623 0.46921 0.47911 0.49172 Alpha virt. eigenvalues -- 0.49562 0.51742 0.53276 0.54312 0.55665 Alpha virt. eigenvalues -- 0.56901 0.57431 0.58076 0.59030 0.59623 Alpha virt. eigenvalues -- 0.62712 0.62873 0.64123 0.65468 0.66339 Alpha virt. eigenvalues -- 0.66739 0.66938 0.67787 0.68388 0.69071 Alpha virt. eigenvalues -- 0.71453 0.72218 0.72828 0.73784 0.75601 Alpha virt. eigenvalues -- 0.76771 0.77129 0.77398 0.80704 0.82683 Alpha virt. eigenvalues -- 0.82950 0.85170 0.85399 0.87531 0.87710 Alpha virt. eigenvalues -- 0.88807 0.89861 0.91808 0.93023 0.93865 Alpha virt. eigenvalues -- 0.94376 0.96711 0.97240 1.01017 1.01133 Alpha virt. eigenvalues -- 1.01922 1.06648 1.08850 1.09037 1.10001 Alpha virt. eigenvalues -- 1.12829 1.13116 1.14970 1.17572 1.19413 Alpha virt. eigenvalues -- 1.20167 1.20922 1.21739 1.22441 1.27700 Alpha virt. eigenvalues -- 1.28847 1.30742 1.31205 1.32861 1.34032 Alpha virt. eigenvalues -- 1.34605 1.34892 1.36792 1.37769 1.38566 Alpha virt. eigenvalues -- 1.39791 1.40462 1.41244 1.42662 1.42781 Alpha virt. eigenvalues -- 1.46222 1.46497 1.47956 1.48138 1.50809 Alpha virt. eigenvalues -- 1.51554 1.53276 1.53543 1.55930 1.56388 Alpha virt. eigenvalues -- 1.56584 1.58667 1.59267 1.60625 1.62589 Alpha virt. eigenvalues -- 1.63726 1.63773 1.65846 1.69017 1.69843 Alpha virt. eigenvalues -- 1.70366 1.74114 1.78333 1.79371 1.81012 Alpha virt. eigenvalues -- 1.82822 1.83048 1.83812 1.84696 1.86201 Alpha virt. eigenvalues -- 1.86544 1.88334 1.89796 1.93089 1.94210 Alpha virt. eigenvalues -- 1.94786 1.97624 1.98344 1.99134 1.99595 Alpha virt. eigenvalues -- 2.00717 2.02096 2.03517 2.06480 2.06698 Alpha virt. eigenvalues -- 2.07972 2.08797 2.13003 2.13975 2.15069 Alpha virt. eigenvalues -- 2.18032 2.18620 2.19966 2.25465 2.25644 Alpha virt. eigenvalues -- 2.29392 2.29816 2.31006 2.32920 2.35296 Alpha virt. eigenvalues -- 2.36191 2.36616 2.39326 2.39454 2.41425 Alpha virt. eigenvalues -- 2.41701 2.44893 2.45234 2.46238 2.46431 Alpha virt. eigenvalues -- 2.48028 2.49447 2.49632 2.51595 2.53234 Alpha virt. eigenvalues -- 2.53373 2.54636 2.55932 2.56426 2.57465 Alpha virt. eigenvalues -- 2.58779 2.59787 2.60437 2.62163 2.64488 Alpha virt. eigenvalues -- 2.66122 2.66707 2.67649 2.70377 2.73219 Alpha virt. eigenvalues -- 2.73577 2.75226 2.75611 2.77187 2.79929 Alpha virt. eigenvalues -- 2.81617 2.82270 2.83677 2.85188 2.85425 Alpha virt. eigenvalues -- 2.86569 2.88805 2.89679 2.92083 2.93119 Alpha virt. eigenvalues -- 2.94234 2.94827 2.96337 2.99484 3.00159 Alpha virt. eigenvalues -- 3.01057 3.01449 3.02526 3.03550 3.04992 Alpha virt. eigenvalues -- 3.05945 3.06071 3.06666 3.08786 3.08817 Alpha virt. eigenvalues -- 3.11698 3.11804 3.14833 3.15823 3.16695 Alpha virt. eigenvalues -- 3.17649 3.18132 3.19184 3.19451 3.20521 Alpha virt. eigenvalues -- 3.20679 3.21335 3.22644 3.25456 3.25955 Alpha virt. eigenvalues -- 3.27734 3.28455 3.29680 3.31955 3.33929 Alpha virt. eigenvalues -- 3.34716 3.35516 3.36374 3.37892 3.40349 Alpha virt. eigenvalues -- 3.41173 3.43888 3.45463 3.48809 3.50152 Alpha virt. eigenvalues -- 3.53509 3.54968 3.55207 3.58276 3.60019 Alpha virt. eigenvalues -- 3.65019 3.66017 3.69222 3.69810 3.70756 Alpha virt. eigenvalues -- 3.74726 3.75667 3.78545 3.82645 3.83101 Alpha virt. eigenvalues -- 3.85095 3.86478 3.87812 3.89515 3.90250 Alpha virt. eigenvalues -- 3.92799 3.94092 3.96867 3.99626 3.99695 Alpha virt. eigenvalues -- 4.01903 4.03105 4.03812 4.05354 4.08457 Alpha virt. eigenvalues -- 4.08788 4.09838 4.13482 4.16560 4.18145 Alpha virt. eigenvalues -- 4.23733 4.24630 4.27225 4.35208 4.42227 Alpha virt. eigenvalues -- 4.46669 4.48035 4.49846 4.53274 4.61436 Alpha virt. eigenvalues -- 4.69082 4.75340 4.82669 4.88429 5.02087 Alpha virt. eigenvalues -- 5.04211 5.10270 5.17425 5.20231 5.22922 Alpha virt. eigenvalues -- 5.24422 5.38365 5.49838 6.71482 6.75991 Alpha virt. eigenvalues -- 6.76590 6.77087 6.77640 6.77889 6.78104 Alpha virt. eigenvalues -- 6.78668 6.80000 6.88435 6.89818 6.92323 Alpha virt. eigenvalues -- 6.96017 6.98293 7.04511 7.26224 7.28486 Alpha virt. eigenvalues -- 7.30829 7.43098 7.48540 7.51187 8.18414 Alpha virt. eigenvalues -- 8.21073 8.22218 8.35271 8.37330 8.45872 Alpha virt. eigenvalues -- 8.59079 8.66367 8.68864 8.74943 8.78101 Alpha virt. eigenvalues -- 8.83135 8.86734 8.88291 8.96491 9.02930 Alpha virt. eigenvalues -- 9.13811 9.36417 20.23743 21.91622 22.10092 Alpha virt. eigenvalues -- 22.44880 22.57688 22.66914 22.74966 22.91818 Alpha virt. eigenvalues -- 22.95187 23.21163 57.20633 57.30943 57.42669 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.880870 0.414700 -0.055689 -0.019969 -0.058738 0.485814 2 C 0.414700 5.307106 0.303869 -0.075351 -0.069106 -0.054753 3 C -0.055689 0.303869 5.143567 0.467015 -0.004104 -0.044633 4 C -0.019969 -0.075351 0.467015 4.935087 0.457942 -0.010564 5 C -0.058738 -0.069106 -0.004104 0.457942 4.930794 0.504798 6 C 0.485814 -0.054753 -0.044633 -0.010564 0.504798 4.969219 7 C 0.361557 -0.063961 0.007218 -0.002667 0.008516 -0.088298 8 S -0.097868 0.003748 -0.001732 0.000183 0.001289 0.002030 9 C 0.008658 0.000443 0.000112 -0.000003 -0.000013 -0.000212 10 H -0.038742 0.372175 0.017421 0.006584 -0.001016 0.003677 11 C 0.004348 -0.049705 0.463615 -0.038345 0.002956 -0.000770 12 H 0.003315 0.001196 0.003012 -0.019838 0.400965 -0.022739 13 H -0.024184 0.005652 0.000857 0.000555 -0.001694 0.388847 14 H -0.053415 -0.002141 0.003489 0.000077 -0.000268 0.007849 15 H -0.000182 0.000007 -0.000002 0.000000 -0.000001 -0.000012 16 H -0.000306 0.000049 0.000002 -0.000000 0.000001 -0.000007 17 H -0.000464 0.000048 0.000001 -0.000000 0.000001 -0.000005 18 H -0.000312 0.015487 -0.031642 0.397661 -0.031129 0.003598 19 F 0.000004 0.004879 -0.060380 -0.002241 0.000132 -0.000106 20 F 0.003892 0.020529 -0.078738 0.004538 -0.000367 -0.000013 21 F 0.000073 0.005546 -0.061689 -0.001057 0.000359 -0.000120 7 8 9 10 11 12 1 C 0.361557 -0.097868 0.008658 -0.038742 0.004348 0.003315 2 C -0.063961 0.003748 0.000443 0.372175 -0.049705 0.001196 3 C 0.007218 -0.001732 0.000112 0.017421 0.463615 0.003012 4 C -0.002667 0.000183 -0.000003 0.006584 -0.038345 -0.019838 5 C 0.008516 0.001289 -0.000013 -0.001016 0.002956 0.400965 6 C -0.088298 0.002030 -0.000212 0.003677 -0.000770 -0.022739 7 C 4.991357 0.501931 -0.031436 0.000307 -0.000938 -0.000168 8 S 0.501931 15.227319 0.242235 0.000212 -0.000001 0.000027 9 C -0.031436 0.242235 5.009889 0.000084 -0.000000 -0.000000 10 H 0.000307 0.000212 0.000084 0.429602 -0.010605 0.000030 11 C -0.000938 -0.000001 -0.000000 -0.010605 4.107293 -0.000010 12 H -0.000168 0.000027 -0.000000 0.000030 -0.000010 0.444542 13 H -0.014546 -0.004100 0.000211 -0.000076 0.000057 -0.001845 14 H 0.417546 -0.041111 -0.004597 0.002111 -0.000038 0.000005 15 H 0.001357 -0.020837 0.393221 -0.000000 0.000000 0.000000 16 H -0.003283 -0.029826 0.404466 0.000000 -0.000000 -0.000000 17 H -0.003417 -0.029862 0.404817 -0.000000 -0.000000 -0.000000 18 H 0.000162 0.000001 0.000000 -0.000087 -0.001755 -0.001825 19 F 0.000011 -0.000000 0.000000 0.000112 0.340907 -0.000000 20 F 0.000083 0.000000 0.000000 0.008373 0.323319 0.000002 21 F 0.000013 -0.000000 0.000000 0.000124 0.339505 -0.000000 13 14 15 16 17 18 1 C -0.024184 -0.053415 -0.000182 -0.000306 -0.000464 -0.000312 2 C 0.005652 -0.002141 0.000007 0.000049 0.000048 0.015487 3 C 0.000857 0.003489 -0.000002 0.000002 0.000001 -0.031642 4 C 0.000555 0.000077 0.000000 -0.000000 -0.000000 0.397661 5 C -0.001694 -0.000268 -0.000001 0.000001 0.000001 -0.031129 6 C 0.388847 0.007849 -0.000012 -0.000007 -0.000005 0.003598 7 C -0.014546 0.417546 0.001357 -0.003283 -0.003417 0.000162 8 S -0.004100 -0.041111 -0.020837 -0.029826 -0.029862 0.000001 9 C 0.000211 -0.004597 0.393221 0.404466 0.404817 0.000000 10 H -0.000076 0.002111 -0.000000 0.000000 -0.000000 -0.000087 11 C 0.000057 -0.000038 0.000000 -0.000000 -0.000000 -0.001755 12 H -0.001845 0.000005 0.000000 -0.000000 -0.000000 -0.001825 13 H 0.458130 -0.000272 -0.000005 -0.000017 -0.000017 -0.000140 14 H -0.000272 0.465855 0.000312 -0.000321 -0.000365 -0.000001 15 H -0.000005 0.000312 0.447753 -0.012974 -0.012943 0.000000 16 H -0.000017 -0.000321 -0.012974 0.459110 -0.024033 -0.000000 17 H -0.000017 -0.000365 -0.012943 -0.024033 0.458270 -0.000000 18 H -0.000140 -0.000001 0.000000 -0.000000 -0.000000 0.440522 19 F -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.003033 20 F -0.000000 0.000001 0.000000 -0.000000 -0.000000 0.000314 21 F -0.000000 0.000001 -0.000000 0.000000 -0.000000 0.003641 19 20 21 1 C 0.000004 0.003892 0.000073 2 C 0.004879 0.020529 0.005546 3 C -0.060380 -0.078738 -0.061689 4 C -0.002241 0.004538 -0.001057 5 C 0.000132 -0.000367 0.000359 6 C -0.000106 -0.000013 -0.000120 7 C 0.000011 0.000083 0.000013 8 S -0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 0.000000 10 H 0.000112 0.008373 0.000124 11 C 0.340907 0.323319 0.339505 12 H -0.000000 0.000002 -0.000000 13 H -0.000000 -0.000000 -0.000000 14 H 0.000001 0.000001 0.000001 15 H -0.000000 0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 17 H 0.000000 -0.000000 -0.000000 18 H 0.003033 0.000314 0.003641 19 F 8.959956 -0.044913 -0.048291 20 F -0.044913 8.970784 -0.044462 21 F -0.048291 -0.044462 8.960143 Mulliken charges: 1 1 C 0.186640 2 C -0.140416 3 C -0.071567 4 C -0.099608 5 C -0.141319 6 C -0.143600 7 C -0.081344 8 S 0.246360 9 C -0.427875 10 H 0.209713 11 C 0.520166 12 H 0.193332 13 H 0.192586 14 H 0.205282 15 H 0.204305 16 H 0.207138 17 H 0.207969 18 H 0.202470 19 F -0.153103 20 F -0.163342 21 F -0.153786 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.186640 2 C 0.069297 3 C -0.071567 4 C 0.102862 5 C 0.052013 6 C 0.048986 7 C 0.123937 8 S 0.246360 9 C 0.191538 11 C 0.520166 19 F -0.153103 20 F -0.163342 21 F -0.153786 Electronic spatial extent (au): = 3691.8192 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.9544 Y= 0.5369 Z= -0.0052 Tot= 10.9675 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.5527 YY= -61.2175 ZZ= -80.6385 XY= 14.5714 XZ= -0.0219 YZ= 0.0089 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 28.2502 YY= -4.4146 ZZ= -23.8356 XY= 14.5714 XZ= -0.0219 YZ= 0.0089 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -187.9672 YYY= 6.3206 ZZZ= -0.0341 XYY= 0.9171 XXY= -39.3095 XXZ= 0.0343 XZZ= 9.6025 YZZ= -10.8765 YYZ= 0.0830 XYZ= 0.0579 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2452.4938 YYYY= -594.6558 ZZZZ= -153.1174 XXXY= 198.4083 XXXZ= 0.1774 YYYX= 12.4253 YYYZ= -0.0159 ZZZX= -0.4076 ZZZY= 0.0044 XXYY= -610.2021 XXZZ= -618.0938 YYZZ= -146.7052 XXYZ= 0.0905 YYXZ= 0.1826 ZZXY= -3.8263 N-N= 8.719666322006D+02 E-N=-4.194393482746D+03 KE= 1.042048498360D+03 Unable to Open any file for archive entry. 1\1\GINC-SE221\FOpt\RM062X\def2TZVP\C9H8F3S1(1+)\JREID03\23-Mar-2022\0 \\# opt m062x/def2tzvp freq=noraman geom=connectivity\\4-methyl-thioni um\\1,1\C,0.2489625146,-0.4351266371,0.36721496\C,-0.1706045456,-0.225 1015579,-0.9619888588\C,-1.5059594857,-0.3306378618,-1.2765254082\C,-2 .435194851,-0.6427363336,-0.2876123066\C,-2.0312189344,-0.8527162782,1 .030569973\C,-0.7000761212,-0.7509563033,1.3615905095\C,1.635131998,-0 .3143435601,0.6379687084\S,2.3463258567,-0.5159338649,2.1100367257\C,4 .0949849463,-0.2271218006,1.7704035968\H,0.5517122856,0.0170290469,-1. 7315099408\C,-1.9957493549,-0.1084737634,-2.6899984044\H,-2.7647975849 ,-1.0946819163,1.7866704309\H,-0.3853966831,-0.9140272291,2.3853034541 \H,2.2887067639,-0.067247966,-0.1957226805\H,4.6052343949,-0.361531980 8,2.7213674423\H,4.4542549428,-0.9588987386,1.051495406\H,4.2355799314 ,0.7907990283,1.4161150259\H,-3.4835160985,-0.7229024306,-0.5509947004 \F,-2.8343004969,0.9242748601,-2.7366601561\F,-0.9850205499,0.13802070 49,-3.5198778231\F,-2.6473589281,-1.181085418,-3.1328459537\\Version=E S64L-G16RevC.01\State=1-A\HF=-1045.2375374\RMSD=3.396e-09\RMSF=5.810e- 06\Dipole=3.0871707,-0.2113784,3.0072465\Quadrupole=20.6647334,-17.116 2575,-3.548476,2.6183957,11.1914748,-1.3933369\PG=C01 [X(C9H8F3S1)]\\@ The archive entry for this job was punched. IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. -- HERODOTUS IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. -- HORACE THE BIGGER THEY COME, THE HARDER THEY FALL. -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899 Job cpu time: 2 days 0 hours 14 minutes 26.6 seconds. Elapsed time: 0 days 1 hours 36 minutes 19.1 seconds. File lengths (MBytes): RWF= 133 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Wed Mar 23 15:39:32 2022. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/def2TZVP Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=44,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "4-thionium_3cf3_3_1_m062x.chk" ----------------- 4-methyl-thionium ----------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.2489625146,-0.4351266371,0.36721496 C,0,-0.1706045456,-0.2251015579,-0.9619888588 C,0,-1.5059594857,-0.3306378618,-1.2765254082 C,0,-2.435194851,-0.6427363336,-0.2876123066 C,0,-2.0312189344,-0.8527162782,1.030569973 C,0,-0.7000761212,-0.7509563033,1.3615905095 C,0,1.635131998,-0.3143435601,0.6379687084 S,0,2.3463258567,-0.5159338649,2.1100367257 C,0,4.0949849463,-0.2271218006,1.7704035968 H,0,0.5517122856,0.0170290469,-1.7315099408 C,0,-1.9957493549,-0.1084737634,-2.6899984044 H,0,-2.7647975849,-1.0946819163,1.7866704309 H,0,-0.3853966831,-0.9140272291,2.3853034541 H,0,2.2887067639,-0.067247966,-0.1957226805 H,0,4.6052343949,-0.3615319808,2.7213674423 H,0,4.4542549428,-0.9588987386,1.051495406 H,0,4.2355799314,0.7907990283,1.4161150259 H,0,-3.4835160985,-0.7229024306,-0.5509947004 F,0,-2.8343004969,0.9242748601,-2.7366601561 F,0,-0.9850205499,0.1380207049,-3.5198778231 F,0,-2.6473589281,-1.181085418,-3.1328459537 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4096 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4104 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4175 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.376 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0828 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3924 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.5123 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3946 calculate D2E/DX2 analytically ! ! R9 R(4,18) 1.0839 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3755 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0809 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0833 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.6472 calculate D2E/DX2 analytically ! ! R14 R(7,14) 1.0878 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.8046 calculate D2E/DX2 analytically ! ! R16 R(9,15) 1.0875 calculate D2E/DX2 analytically ! ! R17 R(9,16) 1.0869 calculate D2E/DX2 analytically ! ! R18 R(9,17) 1.0869 calculate D2E/DX2 analytically ! ! R19 R(11,19) 1.3311 calculate D2E/DX2 analytically ! ! R20 R(11,20) 1.3308 calculate D2E/DX2 analytically ! ! R21 R(11,21) 1.3309 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.8617 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 117.2896 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 122.8488 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.5381 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 120.3243 calculate D2E/DX2 analytically ! ! A6 A(3,2,10) 120.1376 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1658 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 121.1107 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 118.7233 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.7793 calculate D2E/DX2 analytically ! ! A11 A(3,4,18) 119.3051 calculate D2E/DX2 analytically ! ! A12 A(5,4,18) 119.9156 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.7805 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.8869 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 120.3327 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.8746 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.2973 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 119.8281 calculate D2E/DX2 analytically ! ! A19 A(1,7,8) 125.624 calculate D2E/DX2 analytically ! ! A20 A(1,7,14) 117.4202 calculate D2E/DX2 analytically ! ! A21 A(8,7,14) 116.9558 calculate D2E/DX2 analytically ! ! A22 A(7,8,9) 103.3317 calculate D2E/DX2 analytically ! ! A23 A(8,9,15) 105.6812 calculate D2E/DX2 analytically ! ! A24 A(8,9,16) 109.6957 calculate D2E/DX2 analytically ! ! A25 A(8,9,17) 109.6676 calculate D2E/DX2 analytically ! ! A26 A(15,9,16) 109.8807 calculate D2E/DX2 analytically ! ! A27 A(15,9,17) 109.8811 calculate D2E/DX2 analytically ! ! A28 A(16,9,17) 111.8488 calculate D2E/DX2 analytically ! ! A29 A(3,11,19) 110.5334 calculate D2E/DX2 analytically ! ! A30 A(3,11,20) 111.3502 calculate D2E/DX2 analytically ! ! A31 A(3,11,21) 110.559 calculate D2E/DX2 analytically ! ! A32 A(19,11,20) 108.2328 calculate D2E/DX2 analytically ! ! A33 A(19,11,21) 107.7697 calculate D2E/DX2 analytically ! ! A34 A(20,11,21) 108.2784 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0047 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,10) -179.9547 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9906 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,10) 0.0499 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0042 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.9849 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.9909 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,13) -0.02 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,8) 179.9997 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,14) 0.005 calculate D2E/DX2 analytically ! ! D11 D(6,1,7,8) 0.0045 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,14) -179.9902 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 0.0028 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,11) 179.8146 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,4) 179.9623 calculate D2E/DX2 analytically ! ! D16 D(10,2,3,11) -0.2259 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -0.0111 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,18) -179.9666 calculate D2E/DX2 analytically ! ! D19 D(11,3,4,5) -179.8273 calculate D2E/DX2 analytically ! ! D20 D(11,3,4,18) 0.2172 calculate D2E/DX2 analytically ! ! D21 D(2,3,11,19) -118.1806 calculate D2E/DX2 analytically ! ! D22 D(2,3,11,20) 2.1597 calculate D2E/DX2 analytically ! ! D23 D(2,3,11,21) 122.5746 calculate D2E/DX2 analytically ! ! D24 D(4,3,11,19) 61.6339 calculate D2E/DX2 analytically ! ! D25 D(4,3,11,20) -178.0259 calculate D2E/DX2 analytically ! ! D26 D(4,3,11,21) -57.611 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) 0.0116 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,12) -179.9736 calculate D2E/DX2 analytically ! ! D29 D(18,4,5,6) 179.9668 calculate D2E/DX2 analytically ! ! D30 D(18,4,5,12) -0.0183 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.0039 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.993 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.9812 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.008 calculate D2E/DX2 analytically ! ! D35 D(1,7,8,9) -179.9436 calculate D2E/DX2 analytically ! ! D36 D(14,7,8,9) 0.0511 calculate D2E/DX2 analytically ! ! D37 D(7,8,9,15) -179.4344 calculate D2E/DX2 analytically ! ! D38 D(7,8,9,16) -61.0327 calculate D2E/DX2 analytically ! ! D39 D(7,8,9,17) 62.1779 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.248963 -0.435127 0.367215 2 6 0 -0.170605 -0.225102 -0.961989 3 6 0 -1.505959 -0.330638 -1.276525 4 6 0 -2.435195 -0.642736 -0.287612 5 6 0 -2.031219 -0.852716 1.030570 6 6 0 -0.700076 -0.750956 1.361591 7 6 0 1.635132 -0.314344 0.637969 8 16 0 2.346326 -0.515934 2.110037 9 6 0 4.094985 -0.227122 1.770404 10 1 0 0.551712 0.017029 -1.731510 11 6 0 -1.995749 -0.108474 -2.689998 12 1 0 -2.764798 -1.094682 1.786670 13 1 0 -0.385397 -0.914027 2.385303 14 1 0 2.288707 -0.067248 -0.195723 15 1 0 4.605234 -0.361532 2.721367 16 1 0 4.454255 -0.958899 1.051495 17 1 0 4.235580 0.790799 1.416115 18 1 0 -3.483516 -0.722902 -0.550995 19 9 0 -2.834300 0.924275 -2.736660 20 9 0 -0.985021 0.138021 -3.519878 21 9 0 -2.647359 -1.181085 -3.132846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409585 0.000000 3 C 2.406772 1.375952 0.000000 4 C 2.770668 2.399494 1.392420 0.000000 5 C 2.411151 2.797513 2.423046 1.394594 0.000000 6 C 1.410392 2.440468 2.790299 2.396293 1.375453 7 C 1.417520 2.414231 3.678588 4.187135 3.726407 8 S 2.728166 3.982068 5.132567 5.350490 4.521235 9 C 4.099280 5.065691 6.376917 6.859403 6.202346 10 H 2.168121 1.082835 2.135860 3.382565 3.880345 11 C 3.806834 2.516103 1.512335 2.500002 3.794441 12 H 3.395971 3.878290 3.398765 2.148381 1.080913 13 H 2.168972 3.424196 3.873628 3.379312 2.132555 14 H 2.147741 2.580754 3.954365 4.759714 4.558784 15 H 4.952227 6.032774 7.302793 7.661637 6.866045 16 H 4.292675 5.097245 6.429506 7.025503 6.486377 17 H 4.300721 5.109001 6.439970 7.032563 6.490189 18 H 3.854519 3.375219 2.142661 1.083870 2.151131 19 F 4.581323 3.400853 2.339079 2.934731 4.242011 20 F 4.118337 2.708861 2.350244 3.627689 4.773119 21 F 4.603863 3.429408 2.339226 2.903479 4.221550 6 7 8 9 10 6 C 0.000000 7 C 2.483436 0.000000 8 S 3.145786 1.647246 0.000000 9 C 4.840882 2.709408 1.804597 0.000000 10 H 3.424039 2.626411 4.273426 4.987764 0.000000 11 C 4.301968 4.929609 6.485366 7.550252 2.724704 12 H 2.135864 4.613873 5.153940 6.914444 4.961122 13 H 1.083330 2.737761 2.774267 4.574250 4.323562 14 H 3.438823 1.087776 2.349716 2.674669 2.320107 15 H 5.490625 3.628262 2.345258 1.087544 6.033446 16 H 5.167836 2.921286 2.400019 1.086923 4.891563 17 H 5.171139 2.930731 2.399658 1.086945 4.906847 18 H 3.377323 5.270779 6.411785 7.941559 4.268979 19 F 4.914974 5.735688 7.239030 8.345917 3.646711 20 F 4.969930 4.935334 6.574303 7.343491 2.361027 21 F 4.916999 5.771483 7.270979 8.391132 3.692327 11 12 13 14 15 11 C 0.000000 12 H 4.648075 0.000000 13 H 5.385243 2.460192 0.000000 14 H 4.957789 5.524799 3.811766 0.000000 15 H 8.539315 7.465155 5.032354 3.736619 0.000000 16 H 7.504969 7.257661 5.020287 2.653336 1.779920 17 H 7.516537 7.259314 5.019879 2.669191 1.779942 18 H 2.676996 2.473753 4.272788 5.820194 8.733088 19 F 1.331133 4.953942 5.967495 5.803851 9.316117 20 F 1.330801 5.731197 6.028061 4.670057 8.393667 21 F 1.330866 4.921676 5.969738 5.850818 9.356473 16 17 18 19 20 16 H 0.000000 17 H 1.800613 0.000000 18 H 8.101350 8.108345 0.000000 19 F 8.427307 8.200400 2.812794 0.000000 20 F 7.189326 7.214209 3.974662 2.156725 0.000000 21 F 8.245665 8.482701 2.752280 2.150454 2.157129 21 21 F 0.000000 Stoichiometry C9H8F3S(1+) Framework group C1[X(C9H8F3S)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.913295 0.252856 -0.001272 2 6 0 0.288962 -0.483014 -0.002768 3 6 0 1.492488 0.183896 -0.002624 4 6 0 1.521008 1.576022 -0.000951 5 6 0 0.337718 2.314072 0.000367 6 6 0 -0.873717 1.662691 0.000256 7 6 0 -2.125268 -0.482320 -0.001285 8 16 0 -3.640042 0.164888 0.000318 9 6 0 -4.712621 -1.286369 0.001206 10 1 0 0.267316 -1.565631 -0.004685 11 6 0 2.803562 -0.569918 -0.000010 12 1 0 0.376687 3.394282 0.001227 13 1 0 -1.793380 2.235249 0.001165 14 1 0 -2.052789 -1.567678 -0.002365 15 1 0 -5.729350 -0.900456 -0.008061 16 1 0 -4.532674 -1.875418 -0.894362 17 1 0 -4.544969 -1.864616 0.906177 18 1 0 2.476837 2.087065 -0.001411 19 9 0 3.500616 -0.290469 1.099053 20 9 0 2.606265 -1.885253 -0.044740 21 9 0 3.544227 -0.223000 -1.049900 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6448822 0.3068468 0.2712532 Standard basis: def2TZVP (5D, 7F) There are 522 symmetry adapted cartesian basis functions of A symmetry. There are 457 symmetry adapted basis functions of A symmetry. 457 basis functions, 745 primitive gaussians, 522 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 871.9666322006 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14119 LenP2D= 33026. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 457 RedAO= T EigKep= 7.43D-06 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 Initial guess from the checkpoint file: "4-thionium_3cf3_3_1_m062x.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -1045.23753738 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0031 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 457 NBasis= 457 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 457 NOA= 52 NOB= 52 NVA= 405 NVB= 405 **** Warning!!: The largest alpha MO coefficient is 0.66065270D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14119 LenP2D= 33026. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 10 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 3.19D-14 1.52D-09 XBig12= 1.96D+02 1.12D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 3.19D-14 1.52D-09 XBig12= 2.00D+01 5.86D-01. 63 vectors produced by pass 2 Test12= 3.19D-14 1.52D-09 XBig12= 6.34D-01 9.93D-02. 63 vectors produced by pass 3 Test12= 3.19D-14 1.52D-09 XBig12= 7.98D-03 8.38D-03. 63 vectors produced by pass 4 Test12= 3.19D-14 1.52D-09 XBig12= 8.45D-05 1.05D-03. 63 vectors produced by pass 5 Test12= 3.19D-14 1.52D-09 XBig12= 5.87D-07 8.44D-05. 54 vectors produced by pass 6 Test12= 3.19D-14 1.52D-09 XBig12= 2.35D-09 3.87D-06. 17 vectors produced by pass 7 Test12= 3.19D-14 1.52D-09 XBig12= 8.58D-12 3.88D-07. 3 vectors produced by pass 8 Test12= 3.19D-14 1.52D-09 XBig12= 3.29D-14 1.94D-08. 3 vectors produced by pass 9 Test12= 3.19D-14 1.52D-09 XBig12= 3.03D-15 7.60D-09. 2 vectors produced by pass 10 Test12= 3.19D-14 1.52D-09 XBig12= 2.59D-15 6.45D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 457 with 66 vectors. Isotropic polarizability for W= 0.000000 135.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -90.14180 -25.39901 -25.39359 -25.39330 -10.92035 Alpha occ. eigenvalues -- -10.81436 -10.74647 -10.74554 -10.73786 -10.73404 Alpha occ. eigenvalues -- -10.73212 -10.72651 -10.71543 -8.49954 -6.41824 Alpha occ. eigenvalues -- -6.41601 -6.41583 -1.58806 -1.49589 -1.49117 Alpha occ. eigenvalues -- -1.17105 -1.13158 -1.05919 -1.04262 -0.97843 Alpha occ. eigenvalues -- -0.94493 -0.90378 -0.87517 -0.84772 -0.81161 Alpha occ. eigenvalues -- -0.81124 -0.79400 -0.75280 -0.73563 -0.71586 Alpha occ. eigenvalues -- -0.69239 -0.69194 -0.69056 -0.67822 -0.67209 Alpha occ. eigenvalues -- -0.65438 -0.65035 -0.64096 -0.63646 -0.63228 Alpha occ. eigenvalues -- -0.62956 -0.59226 -0.58512 -0.57135 -0.56813 Alpha occ. eigenvalues -- -0.49227 -0.48265 Alpha virt. eigenvalues -- -0.26999 -0.15292 -0.13108 -0.12196 -0.08139 Alpha virt. eigenvalues -- -0.05886 -0.04301 -0.04004 -0.02141 -0.01577 Alpha virt. eigenvalues -- -0.00840 -0.00039 0.01478 0.01744 0.02181 Alpha virt. eigenvalues -- 0.02988 0.05216 0.06286 0.07020 0.07658 Alpha virt. eigenvalues -- 0.08447 0.08553 0.09341 0.09471 0.10315 Alpha virt. eigenvalues -- 0.12128 0.12341 0.13075 0.13485 0.14080 Alpha virt. eigenvalues -- 0.15247 0.16100 0.16184 0.17868 0.19684 Alpha virt. eigenvalues -- 0.19699 0.19938 0.20644 0.20782 0.21678 Alpha virt. eigenvalues -- 0.21964 0.24487 0.24615 0.24826 0.25597 Alpha virt. eigenvalues -- 0.26818 0.27267 0.27705 0.29385 0.29443 Alpha virt. eigenvalues -- 0.30829 0.31552 0.33051 0.33283 0.33921 Alpha virt. eigenvalues -- 0.35300 0.35610 0.35812 0.37189 0.37956 Alpha virt. eigenvalues -- 0.39617 0.40106 0.42517 0.42988 0.45061 Alpha virt. eigenvalues -- 0.45275 0.46623 0.46921 0.47911 0.49172 Alpha virt. eigenvalues -- 0.49562 0.51742 0.53276 0.54312 0.55665 Alpha virt. eigenvalues -- 0.56901 0.57431 0.58076 0.59030 0.59623 Alpha virt. eigenvalues -- 0.62712 0.62873 0.64123 0.65468 0.66339 Alpha virt. eigenvalues -- 0.66739 0.66938 0.67787 0.68388 0.69071 Alpha virt. eigenvalues -- 0.71453 0.72218 0.72828 0.73784 0.75601 Alpha virt. eigenvalues -- 0.76771 0.77129 0.77398 0.80704 0.82683 Alpha virt. eigenvalues -- 0.82950 0.85170 0.85399 0.87531 0.87710 Alpha virt. eigenvalues -- 0.88807 0.89861 0.91808 0.93023 0.93865 Alpha virt. eigenvalues -- 0.94376 0.96711 0.97240 1.01017 1.01133 Alpha virt. eigenvalues -- 1.01922 1.06648 1.08850 1.09037 1.10001 Alpha virt. eigenvalues -- 1.12829 1.13116 1.14970 1.17572 1.19413 Alpha virt. eigenvalues -- 1.20167 1.20922 1.21739 1.22441 1.27700 Alpha virt. eigenvalues -- 1.28847 1.30742 1.31205 1.32861 1.34032 Alpha virt. eigenvalues -- 1.34605 1.34892 1.36792 1.37769 1.38566 Alpha virt. eigenvalues -- 1.39791 1.40462 1.41244 1.42662 1.42781 Alpha virt. eigenvalues -- 1.46222 1.46497 1.47956 1.48138 1.50809 Alpha virt. eigenvalues -- 1.51554 1.53276 1.53543 1.55930 1.56388 Alpha virt. eigenvalues -- 1.56584 1.58667 1.59267 1.60625 1.62589 Alpha virt. eigenvalues -- 1.63726 1.63773 1.65846 1.69017 1.69843 Alpha virt. eigenvalues -- 1.70366 1.74114 1.78333 1.79371 1.81012 Alpha virt. eigenvalues -- 1.82822 1.83048 1.83812 1.84696 1.86201 Alpha virt. eigenvalues -- 1.86544 1.88334 1.89796 1.93089 1.94210 Alpha virt. eigenvalues -- 1.94786 1.97624 1.98343 1.99134 1.99595 Alpha virt. eigenvalues -- 2.00717 2.02096 2.03517 2.06480 2.06698 Alpha virt. eigenvalues -- 2.07972 2.08797 2.13003 2.13975 2.15069 Alpha virt. eigenvalues -- 2.18032 2.18620 2.19966 2.25465 2.25644 Alpha virt. eigenvalues -- 2.29392 2.29816 2.31006 2.32920 2.35296 Alpha virt. eigenvalues -- 2.36191 2.36616 2.39326 2.39454 2.41425 Alpha virt. eigenvalues -- 2.41701 2.44893 2.45234 2.46238 2.46431 Alpha virt. eigenvalues -- 2.48028 2.49447 2.49632 2.51595 2.53234 Alpha virt. eigenvalues -- 2.53373 2.54636 2.55932 2.56426 2.57465 Alpha virt. eigenvalues -- 2.58779 2.59787 2.60437 2.62163 2.64488 Alpha virt. eigenvalues -- 2.66122 2.66707 2.67649 2.70377 2.73219 Alpha virt. eigenvalues -- 2.73577 2.75226 2.75611 2.77187 2.79929 Alpha virt. eigenvalues -- 2.81617 2.82270 2.83677 2.85188 2.85425 Alpha virt. eigenvalues -- 2.86569 2.88805 2.89679 2.92083 2.93119 Alpha virt. eigenvalues -- 2.94234 2.94827 2.96337 2.99484 3.00159 Alpha virt. eigenvalues -- 3.01057 3.01449 3.02526 3.03550 3.04992 Alpha virt. eigenvalues -- 3.05945 3.06071 3.06666 3.08786 3.08817 Alpha virt. eigenvalues -- 3.11698 3.11804 3.14833 3.15823 3.16695 Alpha virt. eigenvalues -- 3.17649 3.18132 3.19184 3.19451 3.20521 Alpha virt. eigenvalues -- 3.20679 3.21335 3.22644 3.25456 3.25955 Alpha virt. eigenvalues -- 3.27734 3.28455 3.29680 3.31955 3.33929 Alpha virt. eigenvalues -- 3.34716 3.35516 3.36374 3.37892 3.40349 Alpha virt. eigenvalues -- 3.41173 3.43888 3.45463 3.48809 3.50152 Alpha virt. eigenvalues -- 3.53509 3.54968 3.55207 3.58276 3.60019 Alpha virt. eigenvalues -- 3.65019 3.66017 3.69222 3.69810 3.70756 Alpha virt. eigenvalues -- 3.74726 3.75667 3.78545 3.82645 3.83101 Alpha virt. eigenvalues -- 3.85095 3.86478 3.87812 3.89515 3.90250 Alpha virt. eigenvalues -- 3.92799 3.94092 3.96867 3.99626 3.99695 Alpha virt. eigenvalues -- 4.01903 4.03105 4.03812 4.05354 4.08457 Alpha virt. eigenvalues -- 4.08788 4.09838 4.13482 4.16560 4.18145 Alpha virt. eigenvalues -- 4.23733 4.24630 4.27225 4.35208 4.42227 Alpha virt. eigenvalues -- 4.46669 4.48035 4.49846 4.53274 4.61436 Alpha virt. eigenvalues -- 4.69082 4.75340 4.82669 4.88429 5.02087 Alpha virt. eigenvalues -- 5.04211 5.10270 5.17425 5.20231 5.22922 Alpha virt. eigenvalues -- 5.24422 5.38365 5.49838 6.71482 6.75991 Alpha virt. eigenvalues -- 6.76590 6.77087 6.77640 6.77889 6.78104 Alpha virt. eigenvalues -- 6.78668 6.80000 6.88435 6.89818 6.92323 Alpha virt. eigenvalues -- 6.96017 6.98293 7.04511 7.26224 7.28486 Alpha virt. eigenvalues -- 7.30829 7.43098 7.48540 7.51187 8.18414 Alpha virt. eigenvalues -- 8.21073 8.22218 8.35271 8.37330 8.45872 Alpha virt. eigenvalues -- 8.59079 8.66367 8.68864 8.74943 8.78101 Alpha virt. eigenvalues -- 8.83135 8.86734 8.88291 8.96491 9.02930 Alpha virt. eigenvalues -- 9.13811 9.36417 20.23743 21.91622 22.10092 Alpha virt. eigenvalues -- 22.44880 22.57688 22.66914 22.74966 22.91818 Alpha virt. eigenvalues -- 22.95187 23.21163 57.20633 57.30943 57.42669 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.880871 0.414700 -0.055690 -0.019969 -0.058738 0.485813 2 C 0.414700 5.307106 0.303869 -0.075351 -0.069106 -0.054753 3 C -0.055690 0.303869 5.143566 0.467015 -0.004104 -0.044633 4 C -0.019969 -0.075351 0.467015 4.935086 0.457942 -0.010564 5 C -0.058738 -0.069106 -0.004104 0.457942 4.930795 0.504798 6 C 0.485813 -0.054753 -0.044633 -0.010564 0.504798 4.969220 7 C 0.361556 -0.063961 0.007218 -0.002667 0.008516 -0.088298 8 S -0.097868 0.003748 -0.001732 0.000183 0.001289 0.002030 9 C 0.008658 0.000443 0.000112 -0.000003 -0.000013 -0.000212 10 H -0.038742 0.372175 0.017421 0.006584 -0.001016 0.003677 11 C 0.004348 -0.049705 0.463615 -0.038345 0.002956 -0.000770 12 H 0.003315 0.001196 0.003012 -0.019838 0.400965 -0.022739 13 H -0.024183 0.005652 0.000857 0.000555 -0.001694 0.388847 14 H -0.053415 -0.002141 0.003489 0.000077 -0.000268 0.007849 15 H -0.000182 0.000007 -0.000002 0.000000 -0.000001 -0.000012 16 H -0.000306 0.000049 0.000002 -0.000000 0.000001 -0.000007 17 H -0.000464 0.000048 0.000001 -0.000000 0.000001 -0.000005 18 H -0.000312 0.015487 -0.031642 0.397661 -0.031129 0.003598 19 F 0.000004 0.004879 -0.060380 -0.002241 0.000132 -0.000106 20 F 0.003892 0.020529 -0.078738 0.004538 -0.000367 -0.000013 21 F 0.000073 0.005546 -0.061689 -0.001056 0.000359 -0.000120 7 8 9 10 11 12 1 C 0.361556 -0.097868 0.008658 -0.038742 0.004348 0.003315 2 C -0.063961 0.003748 0.000443 0.372175 -0.049705 0.001196 3 C 0.007218 -0.001732 0.000112 0.017421 0.463615 0.003012 4 C -0.002667 0.000183 -0.000003 0.006584 -0.038345 -0.019838 5 C 0.008516 0.001289 -0.000013 -0.001016 0.002956 0.400965 6 C -0.088298 0.002030 -0.000212 0.003677 -0.000770 -0.022739 7 C 4.991358 0.501931 -0.031436 0.000307 -0.000938 -0.000168 8 S 0.501931 15.227318 0.242235 0.000212 -0.000001 0.000027 9 C -0.031436 0.242235 5.009889 0.000084 -0.000000 -0.000000 10 H 0.000307 0.000212 0.000084 0.429602 -0.010605 0.000030 11 C -0.000938 -0.000001 -0.000000 -0.010605 4.107293 -0.000010 12 H -0.000168 0.000027 -0.000000 0.000030 -0.000010 0.444542 13 H -0.014546 -0.004100 0.000211 -0.000076 0.000057 -0.001845 14 H 0.417546 -0.041111 -0.004597 0.002111 -0.000038 0.000005 15 H 0.001357 -0.020837 0.393221 -0.000000 0.000000 0.000000 16 H -0.003283 -0.029826 0.404466 0.000000 -0.000000 -0.000000 17 H -0.003417 -0.029862 0.404817 -0.000000 -0.000000 -0.000000 18 H 0.000162 0.000001 0.000000 -0.000087 -0.001755 -0.001825 19 F 0.000011 -0.000000 0.000000 0.000112 0.340907 -0.000000 20 F 0.000083 0.000000 0.000000 0.008373 0.323319 0.000002 21 F 0.000013 -0.000000 0.000000 0.000124 0.339505 -0.000000 13 14 15 16 17 18 1 C -0.024183 -0.053415 -0.000182 -0.000306 -0.000464 -0.000312 2 C 0.005652 -0.002141 0.000007 0.000049 0.000048 0.015487 3 C 0.000857 0.003489 -0.000002 0.000002 0.000001 -0.031642 4 C 0.000555 0.000077 0.000000 -0.000000 -0.000000 0.397661 5 C -0.001694 -0.000268 -0.000001 0.000001 0.000001 -0.031129 6 C 0.388847 0.007849 -0.000012 -0.000007 -0.000005 0.003598 7 C -0.014546 0.417546 0.001357 -0.003283 -0.003417 0.000162 8 S -0.004100 -0.041111 -0.020837 -0.029826 -0.029862 0.000001 9 C 0.000211 -0.004597 0.393221 0.404466 0.404817 0.000000 10 H -0.000076 0.002111 -0.000000 0.000000 -0.000000 -0.000087 11 C 0.000057 -0.000038 0.000000 -0.000000 -0.000000 -0.001755 12 H -0.001845 0.000005 0.000000 -0.000000 -0.000000 -0.001825 13 H 0.458130 -0.000272 -0.000005 -0.000017 -0.000017 -0.000140 14 H -0.000272 0.465855 0.000312 -0.000321 -0.000365 -0.000001 15 H -0.000005 0.000312 0.447753 -0.012974 -0.012943 0.000000 16 H -0.000017 -0.000321 -0.012974 0.459110 -0.024033 -0.000000 17 H -0.000017 -0.000365 -0.012943 -0.024033 0.458270 -0.000000 18 H -0.000140 -0.000001 0.000000 -0.000000 -0.000000 0.440522 19 F -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.003033 20 F -0.000000 0.000001 0.000000 -0.000000 -0.000000 0.000314 21 F -0.000000 0.000001 -0.000000 0.000000 -0.000000 0.003641 19 20 21 1 C 0.000004 0.003892 0.000073 2 C 0.004879 0.020529 0.005546 3 C -0.060380 -0.078738 -0.061689 4 C -0.002241 0.004538 -0.001056 5 C 0.000132 -0.000367 0.000359 6 C -0.000106 -0.000013 -0.000120 7 C 0.000011 0.000083 0.000013 8 S -0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 0.000000 10 H 0.000112 0.008373 0.000124 11 C 0.340907 0.323319 0.339505 12 H -0.000000 0.000002 -0.000000 13 H -0.000000 -0.000000 -0.000000 14 H 0.000001 0.000001 0.000001 15 H -0.000000 0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 17 H 0.000000 -0.000000 -0.000000 18 H 0.003033 0.000314 0.003641 19 F 8.959956 -0.044913 -0.048291 20 F -0.044913 8.970784 -0.044462 21 F -0.048291 -0.044462 8.960143 Mulliken charges: 1 1 C 0.186639 2 C -0.140416 3 C -0.071567 4 C -0.099607 5 C -0.141320 6 C -0.143601 7 C -0.081345 8 S 0.246361 9 C -0.427875 10 H 0.209713 11 C 0.520166 12 H 0.193332 13 H 0.192586 14 H 0.205282 15 H 0.204305 16 H 0.207138 17 H 0.207969 18 H 0.202470 19 F -0.153103 20 F -0.163342 21 F -0.153786 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.186639 2 C 0.069297 3 C -0.071567 4 C 0.102863 5 C 0.052012 6 C 0.048985 7 C 0.123936 8 S 0.246361 9 C 0.191538 11 C 0.520166 19 F -0.153103 20 F -0.163342 21 F -0.153786 APT charges: 1 1 C -0.678637 2 C 0.243652 3 C -0.301290 4 C 0.189072 5 C -0.258559 6 C 0.167214 7 C 0.931604 8 S -0.140620 9 C 0.097227 10 H 0.103465 11 C 1.778804 12 H 0.090092 13 H 0.081466 14 H 0.102824 15 H 0.084784 16 H 0.030897 17 H 0.031309 18 H 0.119515 19 F -0.571315 20 F -0.531618 21 F -0.569886 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.678637 2 C 0.347117 3 C -0.301290 4 C 0.308586 5 C -0.168466 6 C 0.248680 7 C 1.034428 8 S -0.140620 9 C 0.244217 11 C 1.778804 19 F -0.571315 20 F -0.531618 21 F -0.569886 Electronic spatial extent (au): = 3691.8192 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.9544 Y= 0.5369 Z= -0.0052 Tot= 10.9675 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.5527 YY= -61.2175 ZZ= -80.6385 XY= 14.5714 XZ= -0.0219 YZ= 0.0089 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 28.2502 YY= -4.4146 ZZ= -23.8356 XY= 14.5714 XZ= -0.0219 YZ= 0.0089 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -187.9675 YYY= 6.3206 ZZZ= -0.0341 XYY= 0.9171 XXY= -39.3095 XXZ= 0.0343 XZZ= 9.6025 YZZ= -10.8764 YYZ= 0.0830 XYZ= 0.0579 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2452.4928 YYYY= -594.6558 ZZZZ= -153.1174 XXXY= 198.4083 XXXZ= 0.1774 YYYX= 12.4253 YYYZ= -0.0159 ZZZX= -0.4075 ZZZY= 0.0044 XXYY= -610.2021 XXZZ= -618.0938 YYZZ= -146.7052 XXYZ= 0.0905 YYXZ= 0.1826 ZZXY= -3.8263 N-N= 8.719666322006D+02 E-N=-4.194393481952D+03 KE= 1.042048497380D+03 Exact polarizability: 216.284 25.251 120.151 -0.046 0.016 68.992 Approx polarizability: 249.124 21.595 161.588 -0.074 0.048 96.823 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15753 NPrTT= 50094 LenC2= 14119 LenP2D= 33026. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -15.5760 -5.5087 -3.5240 -0.0001 0.0018 0.0020 Low frequencies --- 10.4031 14.5716 68.2997 Diagonal vibrational polarizability: 41.4354583 8.5610176 1188.3071739 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 3.6189 11.9061 68.2857 Red. masses -- 1.2314 7.3140 4.1516 Frc consts -- 0.0000 0.0006 0.0114 IR Inten -- 0.5637 0.0338 0.6494 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.03 -0.00 -0.00 0.05 -0.00 -0.00 -0.21 2 6 -0.00 -0.00 -0.02 -0.00 -0.00 0.01 -0.00 -0.00 -0.24 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.06 -0.00 -0.00 -0.07 4 6 -0.00 -0.00 0.01 0.00 -0.00 0.15 0.00 -0.00 0.07 5 6 -0.00 -0.00 0.00 0.00 -0.00 0.19 0.00 -0.00 0.05 6 6 -0.00 -0.00 -0.02 0.00 -0.00 0.14 0.00 -0.00 -0.07 7 6 -0.00 -0.00 -0.03 -0.00 0.00 -0.02 -0.00 0.00 -0.22 8 16 0.00 0.00 0.05 -0.00 0.00 -0.08 0.00 0.00 0.17 9 6 -0.00 0.00 -0.06 -0.00 0.00 -0.12 -0.00 0.00 0.03 10 1 -0.00 -0.00 -0.03 -0.00 -0.00 -0.05 -0.00 -0.00 -0.35 11 6 0.00 0.00 0.01 0.00 -0.00 -0.02 0.00 -0.00 0.02 12 1 -0.00 -0.00 0.01 0.00 -0.00 0.26 0.00 -0.00 0.15 13 1 -0.00 -0.00 -0.03 0.00 -0.00 0.18 0.00 -0.00 -0.08 14 1 -0.00 -0.00 -0.08 -0.00 0.00 -0.06 -0.00 0.00 -0.44 15 1 -0.00 0.01 0.49 0.00 -0.00 -0.51 0.00 -0.00 -0.35 16 1 -0.36 0.34 -0.36 0.27 -0.18 0.05 0.28 -0.14 0.18 17 1 0.36 -0.34 -0.35 -0.27 0.18 0.04 -0.29 0.14 0.18 18 1 -0.00 -0.00 0.02 0.00 -0.00 0.19 0.00 -0.00 0.21 19 9 0.01 0.03 -0.01 0.19 0.20 -0.19 -0.06 0.05 0.04 20 9 0.00 -0.00 0.05 -0.00 -0.01 0.24 0.00 -0.00 0.07 21 9 -0.01 -0.03 -0.01 -0.18 -0.19 -0.21 0.05 -0.05 0.04 4 5 6 A A A Frequencies -- 94.9174 95.4786 138.0884 Red. masses -- 3.3745 4.6871 6.2011 Frc consts -- 0.0179 0.0252 0.0697 IR Inten -- 3.3077 3.0093 0.0847 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.06 -0.09 -0.01 -0.14 0.05 0.00 -0.00 0.12 2 6 0.00 -0.05 -0.09 0.01 -0.12 0.05 0.00 -0.00 -0.13 3 6 -0.00 -0.03 0.00 -0.01 -0.08 -0.00 0.00 0.00 -0.26 4 6 -0.02 -0.03 0.11 -0.05 -0.08 -0.06 0.00 -0.00 -0.21 5 6 -0.02 -0.04 0.10 -0.06 -0.10 -0.06 0.00 -0.00 0.11 6 6 -0.01 -0.06 -0.00 -0.04 -0.14 0.00 0.00 -0.00 0.31 7 6 -0.02 -0.04 -0.06 -0.04 -0.10 0.04 0.00 -0.00 0.10 8 16 0.01 0.02 -0.14 0.02 0.06 0.07 0.00 -0.00 -0.05 9 6 -0.07 0.09 0.27 -0.19 0.22 -0.15 0.00 0.00 -0.02 10 1 0.01 -0.05 -0.15 0.04 -0.12 0.09 0.00 -0.00 -0.18 11 6 0.02 0.01 0.00 0.05 0.03 -0.00 -0.00 0.00 -0.08 12 1 -0.03 -0.04 0.19 -0.09 -0.10 -0.11 0.00 -0.00 0.23 13 1 -0.02 -0.06 0.02 -0.05 -0.16 -0.01 0.00 -0.00 0.62 14 1 -0.05 -0.04 0.05 -0.12 -0.10 -0.02 0.00 -0.00 0.11 15 1 -0.05 0.15 0.59 -0.12 0.38 -0.32 0.00 0.00 0.05 16 1 -0.40 0.03 0.25 -0.12 0.22 -0.13 -0.05 0.02 -0.04 17 1 0.19 0.12 0.25 -0.44 0.17 -0.13 0.05 -0.02 -0.04 18 1 -0.02 -0.02 0.21 -0.06 -0.06 -0.12 0.00 -0.00 -0.34 19 9 0.01 0.04 0.00 0.02 0.10 -0.00 -0.21 0.14 0.03 20 9 0.07 0.00 0.00 0.18 0.01 -0.00 0.01 -0.00 0.05 21 9 0.01 0.04 0.00 0.02 0.11 0.00 0.20 -0.13 0.03 7 8 9 A A A Frequencies -- 185.7954 250.1038 272.3078 Red. masses -- 6.3357 5.9678 3.4451 Frc consts -- 0.1289 0.2199 0.1505 IR Inten -- 0.4284 8.3925 2.3405 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.00 0.03 -0.10 -0.00 0.00 0.00 -0.01 2 6 -0.11 -0.06 0.00 -0.01 -0.11 0.00 0.00 0.00 -0.04 3 6 -0.05 -0.16 -0.00 -0.08 -0.05 0.00 -0.00 -0.00 -0.06 4 6 0.06 -0.16 -0.00 -0.09 -0.05 0.00 0.00 -0.00 0.22 5 6 0.15 -0.04 -0.00 -0.09 -0.06 0.00 0.00 0.00 0.04 6 6 0.09 0.07 -0.00 -0.05 -0.11 -0.00 0.00 0.00 -0.20 7 6 -0.11 0.18 0.00 0.06 -0.04 0.00 0.00 -0.00 0.27 8 16 -0.18 0.08 0.00 0.17 0.14 0.00 0.00 -0.00 0.00 9 6 0.12 -0.16 -0.00 0.36 0.02 -0.00 -0.00 0.00 -0.06 10 1 -0.21 -0.06 0.00 0.01 -0.11 0.00 -0.00 0.00 -0.02 11 6 0.01 -0.05 -0.00 -0.10 0.00 -0.00 -0.00 -0.00 -0.06 12 1 0.26 -0.05 -0.00 -0.11 -0.06 0.00 0.01 0.00 0.09 13 1 0.13 0.15 0.00 -0.08 -0.16 -0.01 0.00 0.00 -0.38 14 1 -0.13 0.18 0.00 -0.04 -0.05 0.00 0.00 -0.00 0.61 15 1 0.03 -0.42 -0.00 0.28 -0.21 -0.00 -0.00 0.01 -0.10 16 1 0.27 -0.12 -0.00 0.49 0.05 0.00 0.04 0.04 -0.07 17 1 0.27 -0.12 -0.00 0.49 0.05 -0.00 -0.06 -0.04 -0.07 18 1 0.12 -0.26 -0.00 -0.09 -0.05 0.01 0.00 -0.00 0.49 19 9 -0.04 0.09 0.00 -0.16 0.05 0.02 -0.09 0.07 -0.02 20 9 0.27 -0.08 -0.00 -0.05 -0.00 -0.00 0.00 -0.00 -0.05 21 9 -0.05 0.10 0.00 -0.16 0.05 -0.02 0.08 -0.07 -0.02 10 11 12 A A A Frequencies -- 287.3773 348.4120 369.3874 Red. masses -- 6.6156 4.4238 9.5325 Frc consts -- 0.3219 0.3164 0.7663 IR Inten -- 1.5599 0.3719 2.0306 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.10 -0.00 0.00 -0.00 0.06 -0.09 0.20 0.00 2 6 0.03 -0.02 -0.00 0.00 -0.00 0.34 -0.10 0.18 0.01 3 6 0.04 0.04 -0.00 0.00 0.00 0.04 -0.03 0.04 -0.00 4 6 -0.14 0.06 0.01 0.00 -0.00 0.04 -0.21 0.08 0.00 5 6 -0.22 -0.03 0.00 0.00 -0.00 0.11 -0.24 0.13 0.01 6 6 -0.16 -0.11 -0.00 0.00 -0.00 -0.08 -0.26 0.20 -0.00 7 6 -0.13 0.05 0.01 -0.00 0.00 -0.24 0.08 -0.01 -0.00 8 16 -0.13 0.16 0.00 -0.00 0.00 0.01 0.12 -0.04 0.00 9 6 0.15 -0.06 -0.00 -0.00 -0.00 0.04 0.04 0.06 0.00 10 1 0.08 -0.03 -0.01 0.00 -0.00 0.57 -0.20 0.18 0.02 11 6 0.13 0.02 -0.00 0.00 0.00 -0.08 0.03 -0.12 -0.00 12 1 -0.29 -0.03 0.00 0.00 -0.00 0.10 -0.15 0.13 0.01 13 1 -0.21 -0.18 -0.01 0.00 -0.00 -0.37 -0.28 0.17 -0.01 14 1 -0.27 0.04 0.02 -0.00 0.00 -0.49 0.21 0.00 -0.01 15 1 0.04 -0.35 -0.00 -0.00 -0.00 0.06 0.07 0.15 0.00 16 1 0.32 -0.01 -0.00 -0.03 -0.04 0.06 -0.02 0.04 0.00 17 1 0.31 -0.01 -0.00 0.03 0.04 0.06 -0.02 0.04 -0.00 18 1 -0.21 0.18 0.01 0.00 -0.00 -0.05 -0.26 0.19 -0.00 19 9 0.22 -0.09 -0.03 -0.12 0.12 -0.03 -0.04 -0.14 0.04 20 9 -0.02 0.04 -0.00 0.00 0.00 -0.10 0.39 -0.19 0.00 21 9 0.23 -0.10 0.03 0.12 -0.11 -0.03 -0.04 -0.13 -0.05 13 14 15 A A A Frequencies -- 429.9180 442.0041 519.1812 Red. masses -- 3.2385 7.3045 7.8151 Frc consts -- 0.3527 0.8408 1.2411 IR Inten -- 2.1071 1.4705 3.1734 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.19 0.11 -0.16 0.01 0.00 -0.00 0.28 2 6 0.00 -0.00 0.09 0.24 0.03 -0.00 -0.00 0.00 0.04 3 6 0.00 0.00 -0.11 0.14 0.20 0.00 0.00 -0.00 -0.27 4 6 0.00 0.00 -0.18 0.12 0.25 0.01 -0.00 -0.00 0.14 5 6 0.00 -0.00 0.26 -0.00 0.04 -0.01 -0.00 -0.00 -0.05 6 6 0.00 -0.00 -0.12 0.10 -0.18 0.00 -0.00 0.00 -0.04 7 6 -0.00 0.00 0.06 -0.05 0.01 -0.00 -0.00 0.00 -0.09 8 16 -0.00 0.00 0.01 -0.12 0.05 -0.00 0.00 -0.00 -0.00 9 6 -0.00 -0.00 -0.01 -0.04 -0.05 0.00 -0.00 0.00 0.01 10 1 0.01 -0.00 0.39 0.48 0.03 -0.02 -0.00 0.00 0.10 11 6 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.17 12 1 -0.00 -0.00 0.62 -0.24 0.05 -0.02 0.00 0.00 -0.18 13 1 0.00 -0.00 -0.18 0.04 -0.27 0.01 -0.00 0.00 -0.32 14 1 -0.00 -0.00 0.32 -0.17 -0.00 -0.01 -0.00 0.00 -0.42 15 1 -0.00 -0.00 -0.04 -0.07 -0.13 0.00 -0.00 -0.00 0.04 16 1 0.03 0.02 -0.02 0.01 -0.03 -0.00 -0.04 -0.04 0.03 17 1 -0.03 -0.02 -0.02 0.01 -0.03 0.00 0.04 0.04 0.03 18 1 0.00 0.00 -0.36 0.07 0.35 0.01 -0.00 -0.00 0.45 19 9 0.02 -0.07 -0.00 -0.18 -0.10 0.14 -0.09 -0.22 -0.12 20 9 -0.00 -0.00 0.08 0.16 -0.01 0.01 -0.01 -0.02 0.33 21 9 -0.03 0.07 -0.00 -0.18 -0.08 -0.15 0.10 0.23 -0.08 16 17 18 A A A Frequencies -- 592.7245 610.3199 645.9053 Red. masses -- 11.2153 6.4321 5.7445 Frc consts -- 2.3215 1.4116 1.4120 IR Inten -- 2.0864 16.6299 0.7534 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.07 -0.00 0.30 0.01 -0.00 -0.00 -0.00 0.35 2 6 -0.06 -0.20 -0.00 0.15 -0.26 -0.00 -0.00 -0.00 -0.12 3 6 -0.05 -0.16 0.00 -0.02 -0.07 -0.00 -0.00 0.00 -0.32 4 6 -0.17 -0.23 0.00 -0.24 0.02 -0.00 -0.00 0.00 -0.06 5 6 -0.00 0.01 -0.00 -0.11 0.24 0.00 0.00 0.00 0.11 6 6 -0.00 0.09 0.00 0.06 -0.00 -0.00 0.00 0.00 -0.14 7 6 0.07 0.14 0.00 0.17 0.29 0.00 -0.00 -0.00 -0.03 8 16 0.01 -0.03 -0.00 -0.02 -0.01 -0.00 0.00 -0.00 -0.01 9 6 -0.02 -0.01 0.00 -0.09 -0.07 0.00 0.00 0.00 0.00 10 1 -0.25 -0.20 -0.00 0.11 -0.26 0.00 -0.00 -0.00 -0.02 11 6 0.15 0.23 0.00 -0.02 -0.06 -0.00 -0.00 0.00 0.13 12 1 0.22 0.00 -0.00 -0.07 0.24 0.00 0.00 0.00 0.17 13 1 -0.04 0.03 0.00 -0.15 -0.33 -0.00 0.00 0.00 -0.63 14 1 0.11 0.14 0.00 0.15 0.29 -0.00 -0.00 -0.00 -0.40 15 1 0.01 0.09 0.00 -0.03 0.12 0.00 -0.00 -0.00 0.04 16 1 -0.08 -0.02 -0.00 -0.19 -0.09 -0.01 -0.05 -0.05 0.03 17 1 -0.08 -0.02 0.00 -0.19 -0.09 0.01 0.05 0.06 0.03 18 1 -0.12 -0.32 -0.00 -0.22 -0.03 0.00 0.00 -0.00 0.15 19 9 -0.03 -0.17 0.29 -0.00 0.04 -0.07 0.15 0.06 0.11 20 9 0.03 0.40 0.02 -0.03 -0.12 -0.01 0.00 0.01 -0.12 21 9 0.01 -0.14 -0.32 -0.01 0.03 0.08 -0.15 -0.07 0.09 19 20 21 A A A Frequencies -- 671.9730 687.8481 723.9323 Red. masses -- 8.8235 1.8699 6.3266 Frc consts -- 2.3474 0.5213 1.9535 IR Inten -- 48.6354 35.0328 0.8935 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.12 -0.00 0.00 0.00 0.11 0.02 -0.00 -0.00 2 6 -0.19 -0.20 0.00 0.00 0.00 -0.09 0.04 -0.02 0.00 3 6 -0.31 0.09 0.00 0.00 -0.00 0.18 0.03 -0.01 -0.00 4 6 -0.03 0.16 0.00 0.00 0.00 -0.05 -0.01 0.01 0.00 5 6 0.12 0.34 0.00 -0.00 -0.00 0.12 -0.01 -0.00 -0.00 6 6 0.27 -0.04 0.00 -0.00 0.00 -0.06 0.00 -0.02 0.00 7 6 -0.11 -0.15 0.00 0.00 0.00 0.01 -0.03 0.09 0.00 8 16 0.02 -0.02 0.00 -0.00 -0.00 -0.00 -0.16 -0.20 0.00 9 6 0.06 0.06 -0.00 0.00 0.00 -0.00 0.35 0.40 -0.00 10 1 -0.03 -0.21 -0.00 -0.00 0.00 -0.53 0.04 -0.02 0.00 11 6 -0.18 0.12 -0.00 0.00 -0.00 -0.03 0.02 -0.02 0.00 12 1 -0.07 0.36 -0.00 -0.00 -0.00 -0.18 -0.02 -0.00 0.00 13 1 0.23 -0.09 0.00 -0.00 0.00 -0.51 -0.02 -0.06 0.00 14 1 -0.14 -0.16 0.00 0.00 0.00 -0.03 0.00 0.09 -0.00 15 1 0.03 -0.02 -0.00 -0.00 0.00 0.01 0.38 0.52 0.00 16 1 0.09 0.06 0.01 -0.02 -0.02 0.01 0.09 0.30 0.01 17 1 0.09 0.06 -0.01 0.02 0.02 0.01 0.09 0.31 -0.01 18 1 0.16 -0.18 -0.00 -0.00 0.00 -0.59 -0.02 0.03 0.00 19 9 0.04 -0.12 -0.14 -0.04 -0.01 -0.02 -0.00 0.02 0.02 20 9 0.16 0.13 0.01 -0.00 -0.00 0.02 -0.02 -0.03 -0.00 21 9 0.04 -0.13 0.13 0.04 0.01 -0.02 -0.00 0.02 -0.02 22 23 24 A A A Frequencies -- 781.7133 839.2218 880.1671 Red. masses -- 9.0164 1.5350 5.0691 Frc consts -- 3.2462 0.6370 2.3137 IR Inten -- 13.0425 17.0897 65.6192 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.07 0.00 0.00 -0.00 0.10 -0.08 0.00 -0.00 2 6 -0.04 -0.10 -0.00 -0.00 0.00 -0.01 -0.21 0.00 -0.00 3 6 0.01 -0.05 -0.00 -0.00 0.00 0.10 -0.15 0.07 -0.00 4 6 -0.09 0.05 -0.00 0.00 0.00 -0.08 0.08 0.14 0.00 5 6 0.04 0.37 0.00 -0.00 -0.00 -0.04 -0.02 -0.08 -0.00 6 6 0.10 0.12 -0.00 -0.00 -0.00 -0.14 0.09 -0.21 0.00 7 6 -0.09 -0.30 -0.00 0.00 0.00 -0.00 -0.09 0.29 0.00 8 16 -0.01 0.03 0.00 0.00 -0.00 0.00 0.10 -0.04 -0.00 9 6 -0.00 0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.07 -0.00 10 1 -0.05 -0.10 0.00 0.00 0.00 -0.20 -0.25 0.00 0.00 11 6 0.21 -0.11 0.00 0.00 0.00 -0.00 0.02 -0.01 0.00 12 1 0.08 0.38 0.00 0.00 -0.00 0.73 -0.44 -0.07 -0.00 13 1 0.07 0.08 0.00 0.00 -0.00 0.53 0.09 -0.21 -0.00 14 1 -0.13 -0.31 -0.00 0.00 0.00 -0.14 -0.11 0.31 -0.00 15 1 -0.10 -0.24 -0.00 -0.00 -0.00 0.00 0.15 0.33 0.00 16 1 0.15 0.05 0.01 -0.01 -0.01 0.00 -0.21 -0.10 -0.03 17 1 0.15 0.04 -0.01 0.01 0.01 0.00 -0.21 -0.09 0.03 18 1 -0.00 -0.09 0.00 0.00 0.00 0.28 0.10 0.13 0.00 19 9 0.06 0.11 0.24 -0.02 -0.00 -0.01 0.06 0.03 0.11 20 9 -0.14 -0.24 -0.01 0.00 -0.00 0.00 -0.03 -0.10 -0.00 21 9 0.07 0.13 -0.23 0.02 0.00 -0.01 0.07 0.04 -0.11 25 26 27 A A A Frequencies -- 921.0370 963.1688 985.4367 Red. masses -- 1.3659 1.4462 1.3356 Frc consts -- 0.6827 0.7904 0.7641 IR Inten -- 0.0951 8.5357 14.8413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.04 0.00 0.00 0.06 -0.00 -0.00 0.01 2 6 -0.00 -0.00 0.08 -0.00 0.00 -0.14 0.00 0.00 -0.03 3 6 -0.00 0.00 -0.05 -0.00 0.00 0.08 0.00 -0.00 0.05 4 6 0.00 0.00 0.01 0.00 0.00 -0.04 -0.00 -0.00 -0.08 5 6 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.03 6 6 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.00 0.00 0.08 7 6 -0.00 0.00 -0.14 0.00 0.00 -0.05 -0.00 -0.00 -0.07 8 16 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.02 9 6 -0.00 0.00 0.05 -0.00 0.00 0.08 0.00 -0.00 -0.08 10 1 -0.00 0.00 -0.51 -0.00 -0.00 0.68 0.00 -0.00 0.10 11 6 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 12 1 -0.00 -0.00 0.02 -0.00 -0.00 0.02 0.00 0.00 0.18 13 1 0.00 -0.00 0.04 0.00 -0.00 -0.14 0.00 0.00 -0.41 14 1 0.00 -0.00 0.72 0.00 0.00 0.19 -0.00 -0.00 0.45 15 1 0.00 0.00 -0.13 0.00 -0.00 -0.19 -0.00 0.00 0.18 16 1 0.15 0.23 -0.08 0.22 0.36 -0.11 -0.21 -0.35 0.11 17 1 -0.15 -0.23 -0.08 -0.22 -0.36 -0.11 0.21 0.35 0.11 18 1 0.00 0.00 -0.01 0.00 -0.00 0.16 -0.00 -0.00 0.41 19 9 0.01 0.00 0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 20 9 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 9 -0.01 -0.00 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 28 29 30 A A A Frequencies -- 996.8269 1005.9823 1016.8658 Red. masses -- 1.3767 1.3688 6.0444 Frc consts -- 0.8060 0.8161 3.6824 IR Inten -- 8.0543 13.7413 6.3899 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.06 -0.03 -0.04 -0.00 -0.02 -0.01 -0.00 2 6 0.00 0.00 -0.07 0.03 -0.01 0.00 -0.00 0.40 0.00 3 6 0.00 -0.00 -0.01 0.03 -0.01 -0.00 0.05 -0.04 0.00 4 6 -0.00 -0.00 0.08 -0.00 -0.02 -0.00 -0.32 -0.19 -0.00 5 6 0.00 0.00 0.03 0.01 0.03 0.00 0.01 0.07 0.00 6 6 -0.00 0.00 -0.09 -0.02 0.04 0.00 0.31 -0.22 -0.00 7 6 -0.00 -0.00 -0.07 -0.05 -0.03 0.00 -0.01 -0.01 0.00 8 16 0.00 0.00 0.02 -0.00 0.03 -0.00 -0.01 0.01 -0.00 9 6 0.00 -0.00 -0.05 0.10 -0.10 0.00 0.01 -0.01 0.00 10 1 0.00 -0.00 0.39 0.08 -0.01 -0.00 -0.09 0.42 -0.00 11 6 0.00 -0.00 0.00 0.01 -0.00 0.00 0.03 -0.02 -0.00 12 1 0.00 0.00 -0.20 0.10 0.03 0.00 0.01 0.06 -0.00 13 1 -0.00 -0.00 0.52 -0.00 0.08 -0.00 0.26 -0.34 0.00 14 1 -0.00 -0.00 0.38 -0.21 -0.04 -0.00 0.06 -0.01 -0.00 15 1 0.00 0.00 0.11 0.35 0.59 -0.00 0.04 0.07 -0.00 16 1 -0.13 -0.22 0.07 -0.43 -0.15 -0.07 -0.05 -0.01 -0.01 17 1 0.13 0.22 0.07 -0.44 -0.15 0.07 -0.05 -0.01 0.01 18 1 -0.00 -0.00 -0.45 0.00 -0.02 0.00 -0.33 -0.21 -0.00 19 9 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 20 9 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.02 0.00 21 9 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.01 31 32 33 A A A Frequencies -- 1045.1515 1046.8912 1108.4929 Red. masses -- 3.2513 1.4045 2.4868 Frc consts -- 2.0925 0.9069 1.8004 IR Inten -- 104.7151 0.0269 60.0787 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 6 -0.10 0.02 0.00 0.00 0.00 -0.02 0.06 -0.03 -0.00 3 6 -0.12 0.03 -0.00 0.00 0.00 -0.02 -0.12 0.14 -0.00 4 6 0.05 0.03 0.00 -0.00 -0.00 0.11 -0.16 -0.01 0.00 5 6 -0.02 -0.05 -0.00 -0.00 0.00 -0.14 0.06 -0.15 -0.00 6 6 0.02 -0.05 0.00 -0.00 -0.00 0.06 0.04 0.06 -0.00 7 6 0.29 -0.14 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 16 -0.11 0.07 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 6 0.05 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 10 1 -0.23 0.03 0.00 0.00 0.00 0.08 0.54 -0.04 0.00 11 6 -0.05 0.01 -0.00 -0.00 -0.00 -0.00 -0.09 0.11 -0.00 12 1 -0.24 -0.05 0.00 0.00 -0.00 0.71 0.46 -0.18 -0.00 13 1 -0.01 -0.12 -0.00 -0.00 0.00 -0.32 0.26 0.41 0.00 14 1 0.72 -0.12 0.00 -0.00 0.00 0.01 0.02 -0.00 0.00 15 1 0.14 0.21 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.00 16 1 -0.21 -0.06 -0.03 0.01 0.01 -0.00 -0.01 -0.00 -0.00 17 1 -0.20 -0.05 0.03 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 18 1 0.10 -0.06 -0.00 -0.00 -0.00 -0.58 -0.27 0.17 -0.00 19 9 0.03 0.00 0.03 0.00 0.00 0.00 0.04 0.00 0.04 20 9 0.00 -0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.09 -0.00 21 9 0.03 0.01 -0.03 -0.00 -0.00 0.00 0.04 0.00 -0.03 34 35 36 A A A Frequencies -- 1147.2382 1209.8159 1235.1668 Red. masses -- 1.6766 1.1347 1.5333 Frc consts -- 1.3001 0.9785 1.3782 IR Inten -- 60.4993 58.1438 168.3945 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.00 0.04 0.01 -0.00 -0.17 -0.01 0.00 2 6 -0.03 -0.08 -0.00 -0.04 0.00 0.00 0.02 -0.02 0.00 3 6 0.08 -0.05 -0.00 -0.00 -0.01 0.00 -0.01 -0.05 -0.00 4 6 -0.05 0.08 0.00 -0.01 0.05 0.00 -0.00 0.02 0.00 5 6 -0.01 -0.06 -0.00 0.06 -0.01 -0.00 0.04 0.04 0.00 6 6 0.10 0.01 -0.00 -0.02 -0.03 -0.00 -0.03 -0.05 -0.00 7 6 0.01 -0.02 -0.00 -0.00 -0.02 -0.00 -0.01 0.05 -0.00 8 16 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 9 6 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 10 1 -0.31 -0.09 0.00 -0.33 0.01 0.00 0.53 -0.04 -0.00 11 6 0.09 -0.03 0.00 -0.01 -0.01 -0.00 0.05 -0.05 0.00 12 1 -0.24 -0.06 0.00 0.63 -0.03 -0.00 0.24 0.04 -0.00 13 1 0.35 0.41 0.00 -0.26 -0.42 -0.00 -0.10 -0.15 -0.00 14 1 0.14 -0.01 0.00 -0.10 -0.03 -0.00 0.75 0.10 -0.00 15 1 0.01 0.01 0.00 0.01 0.01 -0.00 0.01 0.03 0.00 16 1 -0.02 -0.01 -0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 17 1 -0.02 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 -0.00 18 1 -0.33 0.60 -0.00 -0.21 0.42 0.00 -0.03 0.08 -0.00 19 9 -0.03 -0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 20 9 -0.01 0.03 0.00 0.00 0.00 0.00 -0.00 0.03 0.00 21 9 -0.03 -0.00 0.03 0.00 0.00 -0.00 -0.01 0.00 0.01 37 38 39 A A A Frequencies -- 1249.0564 1263.5814 1344.0389 Red. masses -- 12.8839 8.2197 3.1220 Frc consts -- 11.8430 7.7324 3.3228 IR Inten -- 260.5207 154.0017 476.2017 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.03 -0.00 -0.00 0.01 -0.17 -0.00 2 6 -0.01 -0.00 0.02 -0.10 -0.03 -0.00 -0.11 0.02 0.00 3 6 0.00 0.01 -0.10 0.05 0.10 0.00 -0.08 0.15 -0.00 4 6 0.00 -0.00 0.02 0.04 -0.07 -0.00 -0.01 0.02 0.00 5 6 -0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.05 -0.01 0.00 6 6 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 7 6 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.14 0.06 -0.00 8 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 9 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.05 -0.00 10 1 -0.03 0.00 -0.12 -0.20 -0.03 0.00 0.02 0.02 -0.00 11 6 0.02 0.02 0.90 0.41 0.55 -0.02 0.21 -0.18 -0.00 12 1 0.01 -0.00 -0.00 0.15 0.00 -0.00 0.57 -0.04 -0.00 13 1 -0.01 -0.02 -0.01 -0.21 -0.35 0.00 0.19 0.34 0.00 14 1 -0.02 -0.00 0.00 0.28 0.03 -0.00 -0.27 0.04 0.00 15 1 -0.00 -0.00 0.00 0.01 0.03 0.00 -0.11 -0.25 -0.00 16 1 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.12 -0.14 0.09 17 1 -0.00 0.00 0.00 0.01 0.01 0.00 -0.12 -0.14 -0.09 18 1 0.00 -0.01 -0.06 0.15 -0.26 0.00 0.15 -0.28 -0.00 19 9 -0.14 -0.04 -0.25 -0.09 -0.05 -0.08 -0.03 0.01 -0.03 20 9 -0.00 -0.02 -0.05 -0.04 -0.22 -0.00 -0.01 0.06 0.00 21 9 0.14 0.05 -0.22 -0.11 -0.06 0.10 -0.03 0.00 0.03 40 41 42 A A A Frequencies -- 1354.0245 1362.7679 1379.0010 Red. masses -- 1.2780 1.3620 4.2805 Frc consts -- 1.3805 1.4903 4.7960 IR Inten -- 33.1191 27.0714 22.3960 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.00 0.04 -0.00 -0.00 0.02 0.26 0.00 2 6 -0.05 0.01 -0.00 -0.07 0.01 0.00 0.17 -0.03 0.00 3 6 -0.06 -0.05 -0.00 -0.04 0.02 -0.00 -0.16 -0.02 -0.00 4 6 0.02 -0.03 0.00 0.02 -0.03 0.00 -0.15 0.20 0.00 5 6 0.02 -0.02 -0.00 -0.02 -0.02 -0.00 0.18 -0.09 -0.00 6 6 0.03 0.04 0.00 0.03 0.05 0.00 -0.07 -0.12 -0.00 7 6 0.03 -0.02 -0.00 0.02 -0.01 -0.00 -0.05 -0.08 -0.00 8 16 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 9 6 0.03 0.05 0.00 -0.06 -0.08 -0.00 0.00 -0.03 0.00 10 1 0.54 -0.00 0.00 0.33 -0.00 0.00 -0.14 -0.02 -0.00 11 6 0.05 -0.00 -0.00 0.06 -0.05 -0.00 0.18 -0.09 -0.00 12 1 -0.29 -0.01 0.00 -0.09 -0.02 0.00 -0.14 -0.09 -0.00 13 1 -0.17 -0.29 -0.00 -0.08 -0.13 -0.00 -0.04 -0.07 -0.00 14 1 -0.34 -0.04 0.00 -0.16 -0.03 0.00 -0.26 -0.10 -0.00 15 1 -0.10 -0.30 -0.00 0.17 0.48 -0.00 0.05 0.10 -0.00 16 1 -0.21 -0.18 0.09 0.35 0.33 -0.17 0.03 0.10 -0.07 17 1 -0.21 -0.18 -0.09 0.34 0.33 0.17 0.03 0.10 0.07 18 1 -0.14 0.28 -0.00 -0.08 0.15 -0.00 0.30 -0.66 -0.00 19 9 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 -0.02 -0.00 -0.02 20 9 -0.00 0.01 0.00 -0.00 0.02 0.00 -0.01 0.03 0.00 21 9 -0.01 -0.00 0.01 -0.01 0.00 0.01 -0.03 -0.00 0.02 43 44 45 A A A Frequencies -- 1408.8970 1462.8184 1469.1684 Red. masses -- 3.2928 1.0482 1.0471 Frc consts -- 3.8510 1.3216 1.3317 IR Inten -- 258.8020 9.2570 16.5563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.08 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 2 6 0.05 0.09 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 -0.06 -0.22 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 4 6 0.02 0.07 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 5 6 0.09 0.09 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 6 6 -0.12 -0.11 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 6 0.23 0.06 -0.00 0.01 0.01 0.00 0.00 0.00 -0.00 8 16 -0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 9 6 -0.03 -0.01 0.00 0.04 -0.03 0.00 0.00 -0.00 -0.06 10 1 0.08 0.10 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 11 6 -0.02 0.13 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 12 1 0.05 0.11 0.00 0.03 0.00 -0.00 0.00 0.00 0.00 13 1 0.21 0.44 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 14 1 -0.63 0.01 0.00 0.00 0.01 0.00 -0.00 0.00 -0.01 15 1 0.01 0.10 -0.00 -0.11 -0.39 -0.03 -0.01 -0.02 0.73 16 1 0.14 0.09 -0.03 -0.31 0.44 -0.37 0.46 0.01 0.05 17 1 0.14 0.09 0.03 -0.27 0.44 0.36 -0.49 0.03 0.07 18 1 -0.06 0.23 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 19 9 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 9 -0.01 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 21 9 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 46 47 48 A A A Frequencies -- 1504.7092 1532.3366 1643.6744 Red. masses -- 3.7174 2.6236 5.1292 Frc consts -- 4.9590 3.6296 8.1645 IR Inten -- 140.2646 16.4173 41.5717 Atom AN X Y Z X Y Z X Y Z 1 6 0.30 -0.08 -0.00 -0.05 -0.19 -0.00 0.02 -0.21 -0.00 2 6 -0.02 0.13 0.00 0.08 0.03 0.00 -0.03 0.10 0.00 3 6 -0.19 -0.14 -0.00 -0.07 0.09 0.00 0.02 -0.28 -0.00 4 6 0.07 0.00 0.00 -0.06 -0.07 -0.00 -0.09 0.32 0.00 5 6 0.02 0.05 0.00 0.23 -0.02 -0.00 -0.07 -0.18 -0.00 6 6 -0.12 -0.04 0.00 -0.06 0.13 0.00 0.15 0.27 0.00 7 6 -0.21 -0.02 0.00 0.03 0.05 0.00 -0.02 0.02 0.00 8 16 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 6 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 10 1 0.09 0.16 0.00 -0.43 0.05 -0.00 0.10 0.10 0.00 11 6 0.09 0.01 -0.00 0.03 -0.03 0.00 -0.02 0.06 -0.00 12 1 -0.02 0.07 0.00 -0.66 0.01 0.00 0.10 -0.22 -0.00 13 1 0.20 0.50 0.00 -0.30 -0.21 -0.00 -0.25 -0.38 -0.00 14 1 0.55 0.01 -0.00 0.14 0.06 -0.00 0.11 0.03 -0.00 15 1 -0.00 -0.04 -0.00 -0.02 -0.04 0.00 -0.01 -0.02 0.00 16 1 -0.07 -0.02 -0.00 -0.01 0.02 -0.01 -0.01 0.00 -0.00 17 1 -0.06 -0.02 -0.00 -0.01 0.02 0.01 -0.01 0.00 0.00 18 1 -0.10 0.33 -0.00 -0.22 0.18 0.00 0.34 -0.46 -0.00 19 9 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 9 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 9 -0.01 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 49 50 51 A A A Frequencies -- 1677.0372 3092.4973 3169.5369 Red. masses -- 5.9839 1.0286 1.0905 Frc consts -- 9.9157 5.7956 6.4544 IR Inten -- 243.1819 8.1768 4.0793 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.38 0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 3 6 -0.33 -0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 0.18 -0.10 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 6 -0.28 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 6 6 0.18 0.09 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 7 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.09 -0.00 8 16 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 6 -0.00 -0.00 -0.00 -0.03 -0.03 0.00 -0.00 0.00 -0.00 10 1 -0.54 0.07 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.00 11 6 0.08 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 12 1 0.29 -0.03 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 1 -0.01 -0.24 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 14 1 -0.04 0.01 0.00 -0.00 0.02 0.00 -0.06 0.99 0.00 15 1 0.00 0.00 0.00 0.52 -0.20 0.00 0.01 -0.00 0.00 16 1 0.01 0.01 -0.00 -0.11 0.31 0.49 0.01 -0.01 -0.02 17 1 0.01 0.01 0.00 -0.10 0.31 -0.49 0.01 -0.01 0.02 18 1 -0.03 0.33 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 9 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 20 9 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 9 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 52 53 54 A A A Frequencies -- 3195.1657 3201.0217 3211.7080 Red. masses -- 1.1064 1.1092 1.0909 Frc consts -- 6.6549 6.6963 6.6298 IR Inten -- 4.0785 3.9495 1.2797 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 3 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.03 0.02 -0.00 5 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.00 6 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.06 0.04 0.00 7 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 16 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 9 6 -0.07 0.06 -0.00 0.00 -0.00 -0.10 0.00 -0.00 -0.00 10 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 0.00 11 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.27 0.00 13 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.74 -0.46 -0.00 14 1 0.00 -0.03 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 15 1 0.77 -0.29 0.01 -0.02 0.01 -0.02 -0.00 0.00 -0.00 16 1 0.05 -0.19 -0.31 -0.13 0.39 0.59 -0.00 0.00 0.00 17 1 0.06 -0.21 0.35 0.12 -0.37 0.57 -0.00 0.00 -0.00 18 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.36 -0.19 0.00 19 9 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 21 9 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 55 56 57 A A A Frequencies -- 3215.2854 3224.1867 3242.0427 Red. masses -- 1.0927 1.0926 1.0966 Frc consts -- 6.6556 6.6921 6.7909 IR Inten -- 6.1469 4.4287 2.5971 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.00 -0.09 -0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 4 6 -0.07 -0.04 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.00 5 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.09 -0.00 6 6 -0.03 0.02 0.00 0.00 0.00 -0.00 0.02 -0.01 -0.00 7 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 16 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 9 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 1 -0.00 -0.02 -0.00 0.03 0.99 0.00 -0.00 -0.03 -0.00 11 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 1 -0.01 -0.08 -0.00 0.00 0.02 0.00 0.03 0.95 0.00 13 1 0.38 -0.23 -0.00 -0.01 0.01 0.00 -0.18 0.11 0.00 14 1 0.00 0.00 0.00 0.00 0.03 0.00 -0.00 -0.00 -0.00 15 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 18 1 0.78 0.42 -0.00 0.03 0.02 -0.00 0.17 0.09 -0.00 19 9 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 20 9 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 21 9 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 16 and mass 31.97207 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 9 and mass 18.99840 Atom 20 has atomic number 9 and mass 18.99840 Atom 21 has atomic number 9 and mass 18.99840 Molecular mass: 205.02988 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1097.185695881.571796653.34531 X 0.99969 0.02506 -0.00002 Y -0.02506 0.99969 0.00005 Z 0.00002 -0.00004 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07894 0.01473 0.01302 Rotational constants (GHZ): 1.64488 0.30685 0.27125 Zero-point vibrational energy 399763.4 (Joules/Mol) 95.54574 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 5.21 17.13 98.25 136.57 137.37 (Kelvin) 198.68 267.32 359.84 391.79 413.47 501.29 531.47 618.56 635.95 746.99 852.80 878.11 929.31 966.82 989.66 1041.58 1124.71 1207.45 1266.36 1325.17 1385.79 1417.82 1434.21 1447.38 1463.04 1503.74 1506.24 1594.87 1650.62 1740.66 1777.13 1797.11 1818.01 1933.77 1948.14 1960.72 1984.07 2027.09 2104.67 2113.81 2164.94 2204.69 2364.88 2412.88 4449.41 4560.26 4597.13 4605.56 4620.93 4626.08 4638.89 4664.58 Zero-point correction= 0.152262 (Hartree/Particle) Thermal correction to Energy= 0.164805 Thermal correction to Enthalpy= 0.165749 Thermal correction to Gibbs Free Energy= 0.108079 Sum of electronic and zero-point Energies= -1045.085276 Sum of electronic and thermal Energies= -1045.072732 Sum of electronic and thermal Enthalpies= -1045.071788 Sum of electronic and thermal Free Energies= -1045.129458 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 103.417 44.460 121.377 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.858 Rotational 0.889 2.981 32.129 Vibrational 101.639 38.498 47.390 Vibration 1 0.592 1.987 10.031 Vibration 2 0.593 1.987 7.664 Vibration 3 0.598 1.969 4.202 Vibration 4 0.603 1.953 3.556 Vibration 5 0.603 1.952 3.545 Vibration 6 0.614 1.915 2.830 Vibration 7 0.632 1.859 2.269 Vibration 8 0.663 1.763 1.730 Vibration 9 0.675 1.724 1.582 Vibration 10 0.685 1.697 1.489 Vibration 11 0.726 1.578 1.173 Vibration 12 0.742 1.535 1.082 Vibration 13 0.791 1.405 0.859 Vibration 14 0.802 1.379 0.820 Vibration 15 0.874 1.208 0.612 Vibration 16 0.950 1.047 0.462 Vibration 17 0.969 1.010 0.432 Q Log10(Q) Ln(Q) Total Bot 0.193709D-49 -49.712850 -114.468068 Total V=0 0.210216D+21 20.322667 46.794670 Vib (Bot) 0.715678D-64 -64.145282 -147.699971 Vib (Bot) 1 0.572617D+02 1.757864 4.047633 Vib (Bot) 2 0.174026D+02 1.240613 2.856617 Vib (Bot) 3 0.302099D+01 0.480149 1.105583 Vib (Bot) 4 0.216424D+01 0.335305 0.772069 Vib (Bot) 5 0.215130D+01 0.332701 0.766071 Vib (Bot) 6 0.147326D+01 0.168278 0.387475 Vib (Bot) 7 0.107884D+01 0.032956 0.075884 Vib (Bot) 8 0.780323D+00 -0.107725 -0.248047 Vib (Bot) 9 0.708879D+00 -0.149428 -0.344071 Vib (Bot) 10 0.666391D+00 -0.176271 -0.405879 Vib (Bot) 11 0.530088D+00 -0.275652 -0.634712 Vib (Bot) 12 0.493073D+00 -0.307089 -0.707098 Vib (Bot) 13 0.405309D+00 -0.392214 -0.903105 Vib (Bot) 14 0.390482D+00 -0.408399 -0.940373 Vib (Bot) 15 0.311134D+00 -0.507053 -1.167533 Vib (Bot) 16 0.253804D+00 -0.595502 -1.371194 Vib (Bot) 17 0.242057D+00 -0.616082 -1.418580 Vib (V=0) 0.776667D+06 5.890235 13.562767 Vib (V=0) 1 0.577639D+02 1.761657 4.056364 Vib (V=0) 2 0.179097D+02 1.253089 2.885345 Vib (V=0) 3 0.356208D+01 0.551704 1.270345 Vib (V=0) 4 0.272125D+01 0.434768 1.001090 Vib (V=0) 5 0.270864D+01 0.432751 0.996446 Vib (V=0) 6 0.205579D+01 0.312979 0.720660 Vib (V=0) 7 0.168907D+01 0.227648 0.524179 Vib (V=0) 8 0.142677D+01 0.154354 0.355414 Vib (V=0) 9 0.136747D+01 0.135919 0.312964 Vib (V=0) 10 0.133311D+01 0.124867 0.287516 Vib (V=0) 11 0.122869D+01 0.089443 0.205951 Vib (V=0) 12 0.120223D+01 0.079986 0.184174 Vib (V=0) 13 0.114364D+01 0.058290 0.134218 Vib (V=0) 14 0.113441D+01 0.054770 0.126113 Vib (V=0) 15 0.108890D+01 0.036988 0.085169 Vib (V=0) 16 0.106073D+01 0.025604 0.058956 Vib (V=0) 17 0.105551D+01 0.023463 0.054024 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.115393D+09 8.062180 18.563855 Rotational 0.234559D+07 6.370252 14.668048 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013537 0.000000480 -0.000001812 2 6 0.000004352 -0.000005900 0.000006188 3 6 0.000003492 0.000003054 -0.000003347 4 6 -0.000004138 0.000003885 0.000005952 5 6 -0.000002684 0.000002779 0.000001307 6 6 0.000007012 0.000001762 0.000001261 7 6 0.000013602 0.000001108 0.000005103 8 16 0.000000200 0.000001213 -0.000014184 9 6 0.000006624 -0.000000844 0.000012722 10 1 -0.000001644 -0.000001816 0.000000579 11 6 -0.000000583 0.000013453 0.000000843 12 1 0.000000560 0.000002754 0.000002798 13 1 0.000001565 0.000000968 -0.000000203 14 1 -0.000002398 -0.000001674 -0.000002922 15 1 0.000003845 0.000002166 -0.000005944 16 1 -0.000002056 0.000000654 -0.000006853 17 1 0.000002205 -0.000001243 -0.000008201 18 1 0.000000184 -0.000002840 0.000003536 19 9 -0.000001989 0.000004260 0.000002636 20 9 -0.000014159 -0.000010359 0.000007027 21 9 -0.000000453 -0.000013860 -0.000006489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014184 RMS 0.000005797 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016929 RMS 0.000003818 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00004 0.00014 0.00518 0.01346 0.01562 Eigenvalues --- 0.01648 0.01693 0.02246 0.02434 0.02665 Eigenvalues --- 0.02793 0.02842 0.02925 0.04162 0.07558 Eigenvalues --- 0.07676 0.10738 0.11291 0.11653 0.12041 Eigenvalues --- 0.12244 0.12754 0.12820 0.13365 0.13693 Eigenvalues --- 0.14440 0.16061 0.18458 0.18998 0.19495 Eigenvalues --- 0.19686 0.21908 0.22176 0.23613 0.25885 Eigenvalues --- 0.26731 0.28778 0.29263 0.33864 0.35310 Eigenvalues --- 0.35317 0.35588 0.35794 0.36407 0.36454 Eigenvalues --- 0.36688 0.36941 0.39581 0.40984 0.41362 Eigenvalues --- 0.42066 0.45040 0.45550 0.46676 0.48200 Eigenvalues --- 0.53707 0.57610 Angle between quadratic step and forces= 87.50 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00478134 RMS(Int)= 0.00002403 Iteration 2 RMS(Cart)= 0.00002479 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66373 -0.00000 0.00000 -0.00000 -0.00000 2.66373 R2 2.66525 -0.00000 0.00000 -0.00001 -0.00001 2.66524 R3 2.67872 0.00001 0.00000 0.00004 0.00004 2.67876 R4 2.60017 0.00001 0.00000 0.00000 0.00000 2.60017 R5 2.04626 -0.00000 0.00000 -0.00000 -0.00000 2.04626 R6 2.63129 0.00000 0.00000 0.00002 0.00002 2.63131 R7 2.85790 0.00001 0.00000 0.00001 0.00001 2.85791 R8 2.63540 -0.00000 0.00000 -0.00001 -0.00001 2.63539 R9 2.04822 -0.00000 0.00000 0.00000 0.00000 2.04822 R10 2.59923 0.00000 0.00000 0.00002 0.00002 2.59924 R11 2.04263 0.00000 0.00000 0.00000 0.00000 2.04263 R12 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04719 R13 3.11284 -0.00000 0.00000 -0.00002 -0.00002 3.11282 R14 2.05560 -0.00000 0.00000 -0.00000 -0.00000 2.05560 R15 3.41019 0.00000 0.00000 0.00001 0.00001 3.41020 R16 2.05516 -0.00000 0.00000 -0.00001 -0.00001 2.05515 R17 2.05399 0.00000 0.00000 0.00002 0.00002 2.05400 R18 2.05403 0.00000 0.00000 -0.00002 -0.00002 2.05401 R19 2.51548 0.00000 0.00000 -0.00002 -0.00002 2.51545 R20 2.51485 -0.00001 0.00000 -0.00004 -0.00004 2.51481 R21 2.51497 0.00001 0.00000 0.00007 0.00007 2.51504 A1 2.09198 0.00000 0.00000 0.00001 0.00001 2.09199 A2 2.04709 -0.00000 0.00000 -0.00001 -0.00001 2.04708 A3 2.14412 0.00000 0.00000 0.00001 0.00001 2.14412 A4 2.08633 0.00000 0.00000 0.00001 0.00001 2.08634 A5 2.10006 -0.00000 0.00000 -0.00001 -0.00001 2.10005 A6 2.09680 -0.00000 0.00000 0.00000 0.00000 2.09680 A7 2.09729 -0.00000 0.00000 -0.00001 -0.00001 2.09728 A8 2.11378 0.00001 0.00000 0.00007 0.00007 2.11385 A9 2.07211 -0.00000 0.00000 -0.00006 -0.00006 2.07206 A10 2.10800 -0.00000 0.00000 0.00000 0.00000 2.10800 A11 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A12 2.09292 -0.00000 0.00000 -0.00001 -0.00001 2.09291 A13 2.09056 0.00000 0.00000 0.00000 0.00000 2.09056 A14 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A15 2.10020 0.00000 0.00000 0.00000 0.00000 2.10021 A16 2.09221 -0.00000 0.00000 -0.00000 -0.00000 2.09220 A17 2.09958 0.00000 0.00000 0.00001 0.00001 2.09959 A18 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A19 2.19255 -0.00000 0.00000 -0.00002 -0.00002 2.19253 A20 2.04937 -0.00000 0.00000 -0.00002 -0.00002 2.04935 A21 2.04126 0.00000 0.00000 0.00004 0.00004 2.04130 A22 1.80348 0.00002 0.00000 0.00006 0.00006 1.80354 A23 1.84448 0.00001 0.00000 0.00002 0.00002 1.84450 A24 1.91455 -0.00001 0.00000 -0.00025 -0.00025 1.91430 A25 1.91406 0.00000 0.00000 0.00023 0.00023 1.91429 A26 1.91778 0.00000 0.00000 0.00004 0.00004 1.91782 A27 1.91779 0.00000 0.00000 0.00002 0.00002 1.91780 A28 1.95213 -0.00000 0.00000 -0.00004 -0.00004 1.95209 A29 1.92917 -0.00000 0.00000 0.00002 0.00002 1.92919 A30 1.94343 -0.00000 0.00000 0.00002 0.00002 1.94345 A31 1.92962 0.00000 0.00000 -0.00004 -0.00004 1.92958 A32 1.88902 0.00000 0.00000 0.00008 0.00008 1.88910 A33 1.88094 0.00001 0.00000 0.00002 0.00002 1.88096 A34 1.88981 -0.00001 0.00000 -0.00010 -0.00010 1.88972 D1 0.00008 0.00000 0.00000 0.00015 0.00015 0.00023 D2 -3.14080 0.00000 0.00000 -0.00007 -0.00007 -3.14087 D3 -3.14143 0.00000 0.00000 0.00026 0.00026 -3.14117 D4 0.00087 -0.00000 0.00000 0.00005 0.00005 0.00092 D5 -0.00007 -0.00000 0.00000 -0.00008 -0.00008 -0.00015 D6 3.14133 -0.00000 0.00000 -0.00019 -0.00019 3.14114 D7 3.14143 -0.00000 0.00000 -0.00020 -0.00020 3.14123 D8 -0.00035 -0.00000 0.00000 -0.00031 -0.00031 -0.00066 D9 3.14159 -0.00000 0.00000 -0.00121 -0.00121 3.14038 D10 0.00009 -0.00000 0.00000 -0.00092 -0.00092 -0.00083 D11 0.00008 -0.00000 0.00000 -0.00109 -0.00109 -0.00102 D12 -3.14142 -0.00000 0.00000 -0.00080 -0.00080 3.14096 D13 0.00005 -0.00000 0.00000 -0.00014 -0.00014 -0.00009 D14 3.13836 -0.00000 0.00000 0.00038 0.00038 3.13874 D15 3.14094 -0.00000 0.00000 0.00008 0.00008 3.14101 D16 -0.00394 0.00000 0.00000 0.00060 0.00060 -0.00334 D17 -0.00019 0.00000 0.00000 0.00006 0.00006 -0.00013 D18 -3.14101 0.00000 0.00000 0.00005 0.00005 -3.14096 D19 -3.13858 0.00000 0.00000 -0.00045 -0.00045 -3.13903 D20 0.00379 0.00000 0.00000 -0.00046 -0.00046 0.00333 D21 -2.06264 0.00000 0.00000 -0.00595 -0.00595 -2.06859 D22 0.03769 0.00000 0.00000 -0.00583 -0.00583 0.03187 D23 2.13933 -0.00001 0.00000 -0.00596 -0.00596 2.13337 D24 1.07571 0.00000 0.00000 -0.00543 -0.00543 1.07028 D25 -3.10714 0.00000 0.00000 -0.00531 -0.00531 -3.11245 D26 -1.00550 -0.00001 0.00000 -0.00544 -0.00544 -1.01095 D27 0.00020 -0.00000 0.00000 0.00001 0.00001 0.00021 D28 -3.14113 0.00000 0.00000 0.00003 0.00003 -3.14111 D29 3.14101 -0.00000 0.00000 0.00002 0.00002 3.14104 D30 -0.00032 -0.00000 0.00000 0.00004 0.00004 -0.00028 D31 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D32 -3.14147 0.00000 0.00000 0.00011 0.00011 -3.14136 D33 3.14126 -0.00000 0.00000 -0.00002 -0.00002 3.14125 D34 -0.00014 0.00000 0.00000 0.00009 0.00009 -0.00004 D35 -3.14061 0.00000 0.00000 -0.00078 -0.00078 -3.14139 D36 0.00089 0.00000 0.00000 -0.00107 -0.00107 -0.00018 D37 -3.13172 -0.00000 0.00000 -0.01072 -0.01072 3.14074 D38 -1.06522 0.00000 0.00000 -0.01079 -0.01079 -1.07602 D39 1.08521 -0.00000 0.00000 -0.01087 -0.01087 1.07434 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.021940 0.001800 NO RMS Displacement 0.004782 0.001200 NO Predicted change in Energy=-1.892060D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4096 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4104 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4175 -DE/DX = 0.0 ! ! R4 R(2,3) 1.376 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0828 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3924 -DE/DX = 0.0 ! ! R7 R(3,11) 1.5123 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3946 -DE/DX = 0.0 ! ! R9 R(4,18) 1.0839 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3755 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0809 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0833 -DE/DX = 0.0 ! ! R13 R(7,8) 1.6472 -DE/DX = 0.0 ! ! R14 R(7,14) 1.0878 -DE/DX = 0.0 ! ! R15 R(8,9) 1.8046 -DE/DX = 0.0 ! ! R16 R(9,15) 1.0875 -DE/DX = 0.0 ! ! R17 R(9,16) 1.0869 -DE/DX = 0.0 ! ! R18 R(9,17) 1.0869 -DE/DX = 0.0 ! ! R19 R(11,19) 1.3311 -DE/DX = 0.0 ! ! R20 R(11,20) 1.3308 -DE/DX = 0.0 ! ! R21 R(11,21) 1.3309 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.862 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.2889 -DE/DX = 0.0 ! ! A3 A(6,1,7) 122.8491 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.5384 -DE/DX = 0.0 ! ! A5 A(1,2,10) 120.324 -DE/DX = 0.0 ! ! A6 A(3,2,10) 120.1376 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1651 -DE/DX = 0.0 ! ! A8 A(2,3,11) 121.1146 -DE/DX = 0.0 ! ! A9 A(4,3,11) 118.7201 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.7795 -DE/DX = 0.0 ! ! A11 A(3,4,18) 119.3053 -DE/DX = 0.0 ! ! A12 A(5,4,18) 119.9151 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.7805 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.8866 -DE/DX = 0.0 ! ! A15 A(6,5,12) 120.3329 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.8744 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.2978 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.8278 -DE/DX = 0.0 ! ! A19 A(1,7,8) 125.6226 -DE/DX = 0.0 ! ! A20 A(1,7,14) 117.4193 -DE/DX = 0.0 ! ! A21 A(8,7,14) 116.9581 -DE/DX = 0.0 ! ! A22 A(7,8,9) 103.3351 -DE/DX = 0.0 ! ! A23 A(8,9,15) 105.6821 -DE/DX = 0.0 ! ! A24 A(8,9,16) 109.6814 -DE/DX = 0.0 ! ! A25 A(8,9,17) 109.6805 -DE/DX = 0.0 ! ! A26 A(15,9,16) 109.8831 -DE/DX = 0.0 ! ! A27 A(15,9,17) 109.882 -DE/DX = 0.0 ! ! A28 A(16,9,17) 111.8463 -DE/DX = 0.0 ! ! A29 A(3,11,19) 110.5344 -DE/DX = 0.0 ! ! A30 A(3,11,20) 111.3513 -DE/DX = 0.0 ! ! A31 A(3,11,21) 110.557 -DE/DX = 0.0 ! ! A32 A(19,11,20) 108.2372 -DE/DX = 0.0 ! ! A33 A(19,11,21) 107.7709 -DE/DX = 0.0 ! ! A34 A(20,11,21) 108.2728 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0133 -DE/DX = 0.0 ! ! D2 D(6,1,2,10) -179.9585 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9755 -DE/DX = 0.0 ! ! D4 D(7,1,2,10) 0.0526 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0088 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.9739 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.9794 -DE/DX = 0.0 ! ! D8 D(7,1,6,13) -0.0379 -DE/DX = 0.0 ! ! D9 D(2,1,7,8) 179.9303 -DE/DX = 0.0 ! ! D10 D(2,1,7,14) -0.0478 -DE/DX = 0.0 ! ! D11 D(6,1,7,8) -0.0582 -DE/DX = 0.0 ! ! D12 D(6,1,7,14) 179.9637 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.0053 -DE/DX = 0.0 ! ! D14 D(1,2,3,11) 179.8365 -DE/DX = 0.0 ! ! D15 D(10,2,3,4) 179.9666 -DE/DX = 0.0 ! ! D16 D(10,2,3,11) -0.1916 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.0074 -DE/DX = 0.0 ! ! D18 D(2,3,4,18) -179.9638 -DE/DX = 0.0 ! ! D19 D(11,3,4,5) -179.853 -DE/DX = 0.0 ! ! D20 D(11,3,4,18) 0.1906 -DE/DX = 0.0 ! ! D21 D(2,3,11,19) -118.5213 -DE/DX = 0.0 ! ! D22 D(2,3,11,20) 1.8259 -DE/DX = 0.0 ! ! D23 D(2,3,11,21) 122.2331 -DE/DX = 0.0 ! ! D24 D(4,3,11,19) 61.3227 -DE/DX = 0.0 ! ! D25 D(4,3,11,20) -178.3301 -DE/DX = 0.0 ! ! D26 D(4,3,11,21) -57.9229 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) 0.012 -DE/DX = 0.0 ! ! D28 D(3,4,5,12) -179.9721 -DE/DX = 0.0 ! ! D29 D(18,4,5,6) 179.9682 -DE/DX = 0.0 ! ! D30 D(18,4,5,12) -0.0159 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.0038 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.9866 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.9802 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.0025 -DE/DX = 0.0 ! ! D35 D(1,7,8,9) -179.9885 -DE/DX = 0.0 ! ! D36 D(14,7,8,9) -0.0104 -DE/DX = 0.0 ! ! D37 D(7,8,9,15) 179.9512 -DE/DX = 0.0 ! ! D38 D(7,8,9,16) -61.6511 -DE/DX = 0.0 ! ! D39 D(7,8,9,17) 61.5552 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.431495D+01 0.109675D+02 0.365837D+02 x 0.308717D+01 0.784680D+01 0.261741D+02 y -0.211379D+00 -0.537273D+00 -0.179215D+01 z 0.300724D+01 0.764365D+01 0.254965D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.135142D+03 0.200261D+02 0.222820D+02 aniso 0.136710D+03 0.202584D+02 0.225405D+02 xx 0.197831D+03 0.293155D+02 0.326179D+02 yx 0.708940D+01 0.105054D+01 0.116888D+01 yy 0.713762D+02 0.105769D+02 0.117683D+02 zx 0.460919D+02 0.683012D+01 0.759954D+01 zy -0.752286D+01 -0.111477D+01 -0.124035D+01 zz 0.136220D+03 0.201858D+02 0.224597D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.18491197 -0.77739591 0.86051211 6 1.06669762 -0.52049194 -1.47677885 6 -0.27441648 -0.80088190 -3.68668640 6 -2.84993136 -1.33455013 -3.61172353 6 -4.10721332 -1.59299775 -1.31003185 6 -2.79409201 -1.31837236 0.91624011 6 1.28305192 -0.47030427 3.08004780 16 0.22347325 -0.68668361 5.99899801 6 3.00162490 -0.10486958 7.88918171 1 3.06979077 -0.10662315 -1.53607948 6 0.99892820 -0.53161286 -6.23102780 1 -6.10701719 -2.00823719 -1.28364791 1 -3.76925821 -1.51904541 2.70503727 1 3.28238019 -0.05568976 2.84283344 1 2.38402743 -0.25055969 9.84392844 1 4.41916691 -1.53830112 7.49585020 1 3.70590210 1.78869153 7.51843243 1 -3.88042117 -1.55112656 -5.36853334 9 -0.00430314 1.38019052 -7.52182533 9 3.46441183 -0.10383991 -5.98028651 9 0.69587978 -2.62211715 -7.59596020 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.431495D+01 0.109675D+02 0.365837D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.431495D+01 0.109675D+02 0.365837D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.135142D+03 0.200261D+02 0.222820D+02 aniso 0.136710D+03 0.202584D+02 0.225405D+02 xx 0.120608D+03 0.178722D+02 0.198855D+02 yx 0.107610D+02 0.159461D+01 0.177424D+01 yy 0.712354D+02 0.105560D+02 0.117451D+02 zx 0.291788D+02 0.432385D+01 0.481093D+01 zy 0.620177D+01 0.919007D+00 0.102253D+01 zz 0.213584D+03 0.316499D+02 0.352153D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-SE221\Freq\RM062X\def2TZVP\C9H8F3S1(1+)\JREID03\23-Mar-2022\0 \\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/def2TZVP Freq \\4-methyl-thionium\\1,1\C,0.2489625146,-0.4351266371,0.36721496\C,-0. 1706045456,-0.2251015579,-0.9619888588\C,-1.5059594857,-0.3306378618,- 1.2765254082\C,-2.435194851,-0.6427363336,-0.2876123066\C,-2.031218934 4,-0.8527162782,1.030569973\C,-0.7000761212,-0.7509563033,1.3615905095 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THE DOUGHNUT CREED AS YOU RAMBLE ON THROUGH LIFE, BROTHER WHATEVER BE YOUR GOAL KEEP YOUR EYE UPON THE DOUGHNUT AND NOT UPON THE HOLE. Job cpu time: 0 days 10 hours 50 minutes 6.6 seconds. Elapsed time: 0 days 0 hours 20 minutes 38.6 seconds. File lengths (MBytes): RWF= 392 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 16 at Wed Mar 23 16:00:11 2022.