 Entering Link 1 = D:\Desktop\g09w\l1.exe PID=      1044.
  
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                  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
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 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
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 Cite this work as:
 Gaussian 09, Revision A.02,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009.
 
 ******************************************
 Gaussian 09:  IA32W-G09RevA.02 11-Jun-2009
                28-Sep-2023 
 ******************************************
 --------------------------------------------
 # M062x/SDD iop(5/13=1) freq opt pop=minimal
 --------------------------------------------
 1/14=-1,18=20,19=15,26=3,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3;
 4//1;
 5/5=2,13=1,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/14=-1,18=20,19=15/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3;
 4/5=5,16=3/1;
 5/5=2,13=1,38=5/2;
 7//1,2,3,16;
 1/14=-1,18=20,19=15/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;


 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 1
 N                    0    -1.87291   0.85693   0.0766 
 C                    0    -1.78102  -0.42372  -0.31934 
 C                    0    -0.63947   1.54237   0.39598 
 C                    0    -3.21387   1.56102   0.17711 
 O                    0    -2.93173  -1.09206  -0.60785 
 N                    0    -0.53478  -1.15329  -0.45616 
 O                    0    -0.69043   2.80461   0.85289 
 C                    0     0.60931   0.8251    0.245 
 N                    0     1.90505   1.09047   0.41158 
 C                    0     0.62216  -0.53995  -0.18771 
 C                    0    -0.5611   -2.59982  -0.9124 
 N                    0     1.95438  -1.00794  -0.2505 
 C                    0     2.4106    2.38913   0.84845 
 C                    0     2.6965   -0.00235   0.11263 
 H                    0    -3.07956   2.64941   0.35779 
 H                    0    -3.7889    1.11908   1.02191 
 H                    0    -3.76907   1.43617  -0.77982 
 H                    0    -3.68134  -0.55296  -0.30698 
 H                    0    -1.02486  -2.64903  -1.92333 
 H                    0    -1.15802  -3.1958   -0.18575 
 H                    0     0.4662   -3.02187  -0.96544 
 H                    0     1.95267   3.1958    0.23317 
 H                    0     3.51541   2.43291   0.72217 
 H                    0     2.15833   2.53285   1.92334 
 H                    0     3.78891   0.00441   0.18178 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.3436         estimate D2E/DX2                !
 ! R2    R(1,3)                  1.4468         estimate D2E/DX2                !
 ! R3    R(1,4)                  1.5179         estimate D2E/DX2                !
 ! R4    R(2,5)                  1.3616         estimate D2E/DX2                !
 ! R5    R(2,6)                  1.4506         estimate D2E/DX2                !
 ! R6    R(3,7)                  1.3434         estimate D2E/DX2                !
 ! R7    R(3,8)                  1.448          estimate D2E/DX2                !
 ! R8    R(4,15)                 1.1114         estimate D2E/DX2                !
 ! R9    R(4,16)                 1.1134         estimate D2E/DX2                !
 ! R10   R(4,17)                 1.1133         estimate D2E/DX2                !
 ! R11   R(5,18)                 0.9711         estimate D2E/DX2                !
 ! R12   R(6,10)                 1.3367         estimate D2E/DX2                !
 ! R13   R(6,11)                 1.517          estimate D2E/DX2                !
 ! R14   R(8,9)                  1.3331         estimate D2E/DX2                !
 ! R15   R(8,10)                 1.4321         estimate D2E/DX2                !
 ! R16   R(9,13)                 1.4605         estimate D2E/DX2                !
 ! R17   R(9,14)                 1.382          estimate D2E/DX2                !
 ! R18   R(10,12)                1.4134         estimate D2E/DX2                !
 ! R19   R(11,19)                1.1133         estimate D2E/DX2                !
 ! R20   R(11,20)                1.1133         estimate D2E/DX2                !
 ! R21   R(11,21)                1.1119         estimate D2E/DX2                !
 ! R22   R(12,14)                1.3015         estimate D2E/DX2                !
 ! R23   R(13,22)                1.1131         estimate D2E/DX2                !
 ! R24   R(13,23)                1.1129         estimate D2E/DX2                !
 ! R25   R(13,24)                1.1134         estimate D2E/DX2                !
 ! R26   R(14,25)                1.0946         estimate D2E/DX2                !
 ! A1    A(2,1,3)              117.2783         estimate D2E/DX2                !
 ! A2    A(2,1,4)              121.4701         estimate D2E/DX2                !
 ! A3    A(3,1,4)              121.2505         estimate D2E/DX2                !
 ! A4    A(1,2,5)              118.1953         estimate D2E/DX2                !
 ! A5    A(1,2,6)              124.4679         estimate D2E/DX2                !
 ! A6    A(5,2,6)              117.336          estimate D2E/DX2                !
 ! A7    A(1,3,7)              119.2023         estimate D2E/DX2                !
 ! A8    A(1,3,8)              118.5249         estimate D2E/DX2                !
 ! A9    A(7,3,8)              122.2505         estimate D2E/DX2                !
 ! A10   A(1,4,15)             110.9927         estimate D2E/DX2                !
 ! A11   A(1,4,16)             108.8071         estimate D2E/DX2                !
 ! A12   A(1,4,17)             109.3673         estimate D2E/DX2                !
 ! A13   A(15,4,16)            109.1331         estimate D2E/DX2                !
 ! A14   A(15,4,17)            108.0471         estimate D2E/DX2                !
 ! A15   A(16,4,17)            110.4931         estimate D2E/DX2                !
 ! A16   A(2,5,18)             108.313          estimate D2E/DX2                !
 ! A17   A(2,6,10)             119.5963         estimate D2E/DX2                !
 ! A18   A(2,6,11)             119.5415         estimate D2E/DX2                !
 ! A19   A(10,6,11)            120.8605         estimate D2E/DX2                !
 ! A20   A(3,8,9)              136.6037         estimate D2E/DX2                !
 ! A21   A(3,8,10)             120.7584         estimate D2E/DX2                !
 ! A22   A(9,8,10)             102.6378         estimate D2E/DX2                !
 ! A23   A(8,9,13)             123.4254         estimate D2E/DX2                !
 ! A24   A(8,9,14)             111.8512         estimate D2E/DX2                !
 ! A25   A(13,9,14)            124.7219         estimate D2E/DX2                !
 ! A26   A(6,10,8)             119.3603         estimate D2E/DX2                !
 ! A27   A(6,10,12)            130.9156         estimate D2E/DX2                !
 ! A28   A(8,10,12)            109.7241         estimate D2E/DX2                !
 ! A29   A(6,11,19)            108.8122         estimate D2E/DX2                !
 ! A30   A(6,11,20)            108.8715         estimate D2E/DX2                !
 ! A31   A(6,11,21)            111.1161         estimate D2E/DX2                !
 ! A32   A(19,11,20)           110.2216         estimate D2E/DX2                !
 ! A33   A(19,11,21)           108.9522         estimate D2E/DX2                !
 ! A34   A(20,11,21)           108.8635         estimate D2E/DX2                !
 ! A35   A(10,12,14)           105.619          estimate D2E/DX2                !
 ! A36   A(9,13,22)            109.6732         estimate D2E/DX2                !
 ! A37   A(9,13,23)            110.1628         estimate D2E/DX2                !
 ! A38   A(9,13,24)            108.9736         estimate D2E/DX2                !
 ! A39   A(22,13,23)           108.4933         estimate D2E/DX2                !
 ! A40   A(22,13,24)           110.2964         estimate D2E/DX2                !
 ! A41   A(23,13,24)           109.2329         estimate D2E/DX2                !
 ! A42   A(9,14,12)            110.1673         estimate D2E/DX2                !
 ! A43   A(9,14,25)            123.571          estimate D2E/DX2                !
 ! A44   A(12,14,25)           126.2615         estimate D2E/DX2                !
 ! D1    D(3,1,2,5)            179.1582         estimate D2E/DX2                !
 ! D2    D(3,1,2,6)             -0.5146         estimate D2E/DX2                !
 ! D3    D(4,1,2,5)             -1.2226         estimate D2E/DX2                !
 ! D4    D(4,1,2,6)            179.1046         estimate D2E/DX2                !
 ! D5    D(2,1,3,7)           -177.0559         estimate D2E/DX2                !
 ! D6    D(2,1,3,8)              1.2652         estimate D2E/DX2                !
 ! D7    D(4,1,3,7)              3.324          estimate D2E/DX2                !
 ! D8    D(4,1,3,8)           -178.3548         estimate D2E/DX2                !
 ! D9    D(2,1,4,15)          -170.7746         estimate D2E/DX2                !
 ! D10   D(2,1,4,16)            69.123          estimate D2E/DX2                !
 ! D11   D(2,1,4,17)           -51.6567         estimate D2E/DX2                !
 ! D12   D(3,1,4,15)             8.8295         estimate D2E/DX2                !
 ! D13   D(3,1,4,16)          -111.2729         estimate D2E/DX2                !
 ! D14   D(3,1,4,17)           127.9474         estimate D2E/DX2                !
 ! D15   D(1,2,5,18)           -10.8792         estimate D2E/DX2                !
 ! D16   D(6,2,5,18)           168.8172         estimate D2E/DX2                !
 ! D17   D(1,2,6,10)            -0.4895         estimate D2E/DX2                !
 ! D18   D(1,2,6,11)           179.9731         estimate D2E/DX2                !
 ! D19   D(5,2,6,10)           179.8351         estimate D2E/DX2                !
 ! D20   D(5,2,6,11)             0.2977         estimate D2E/DX2                !
 ! D21   D(1,3,8,9)            179.0474         estimate D2E/DX2                !
 ! D22   D(1,3,8,10)            -1.1087         estimate D2E/DX2                !
 ! D23   D(7,3,8,9)             -2.6854         estimate D2E/DX2                !
 ! D24   D(7,3,8,10)           177.1584         estimate D2E/DX2                !
 ! D25   D(2,6,10,8)             0.6715         estimate D2E/DX2                !
 ! D26   D(2,6,10,12)         -179.3808         estimate D2E/DX2                !
 ! D27   D(11,6,10,8)         -179.7974         estimate D2E/DX2                !
 ! D28   D(11,6,10,12)           0.1504         estimate D2E/DX2                !
 ! D29   D(2,6,11,19)           60.2218         estimate D2E/DX2                !
 ! D30   D(2,6,11,20)          -59.9336         estimate D2E/DX2                !
 ! D31   D(2,6,11,21)         -179.8201         estimate D2E/DX2                !
 ! D32   D(10,6,11,19)        -119.3096         estimate D2E/DX2                !
 ! D33   D(10,6,11,20)         120.5349         estimate D2E/DX2                !
 ! D34   D(10,6,11,21)           0.6485         estimate D2E/DX2                !
 ! D35   D(3,8,9,13)            -0.4808         estimate D2E/DX2                !
 ! D36   D(3,8,9,14)           179.9541         estimate D2E/DX2                !
 ! D37   D(10,8,9,13)          179.6567         estimate D2E/DX2                !
 ! D38   D(10,8,9,14)            0.0916         estimate D2E/DX2                !
 ! D39   D(3,8,10,6)             0.1179         estimate D2E/DX2                !
 ! D40   D(3,8,10,12)         -179.8402         estimate D2E/DX2                !
 ! D41   D(9,8,10,6)          -179.9921         estimate D2E/DX2                !
 ! D42   D(9,8,10,12)            0.0499         estimate D2E/DX2                !
 ! D43   D(8,9,13,22)          -49.5246         estimate D2E/DX2                !
 ! D44   D(8,9,13,23)         -168.8735         estimate D2E/DX2                !
 ! D45   D(8,9,13,24)           71.3036         estimate D2E/DX2                !
 ! D46   D(14,9,13,22)         129.9843         estimate D2E/DX2                !
 ! D47   D(14,9,13,23)          10.6354         estimate D2E/DX2                !
 ! D48   D(14,9,13,24)        -109.1875         estimate D2E/DX2                !
 ! D49   D(8,9,14,12)           -0.2158         estimate D2E/DX2                !
 ! D50   D(8,9,14,25)          179.88           estimate D2E/DX2                !
 ! D51   D(13,9,14,12)        -179.7742         estimate D2E/DX2                !
 ! D52   D(13,9,14,25)           0.3216         estimate D2E/DX2                !
 ! D53   D(6,10,12,14)         179.8718         estimate D2E/DX2                !
 ! D54   D(8,10,12,14)          -0.1766         estimate D2E/DX2                !
 ! D55   D(10,12,14,9)           0.2307         estimate D2E/DX2                !
 ! D56   D(10,12,14,25)       -179.8683         estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run= 136 maximum allowed number of steps= 150.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0       -1.872910    0.856934    0.076600
      2          6           0       -1.781021   -0.423721   -0.319336
      3          6           0       -0.639465    1.542374    0.395981
      4          6           0       -3.213867    1.561020    0.177109
      5          8           0       -2.931732   -1.092056   -0.607849
      6          7           0       -0.534775   -1.153290   -0.456161
      7          8           0       -0.690430    2.804611    0.852890
      8          6           0        0.609314    0.825104    0.244995
      9          7           0        1.905045    1.090469    0.411575
     10          6           0        0.622162   -0.539948   -0.187714
     11          6           0       -0.561096   -2.599823   -0.912400
     12          7           0        1.954376   -1.007935   -0.250504
     13          6           0        2.410600    2.389130    0.848450
     14          6           0        2.696503   -0.002350    0.112625
     15          1           0       -3.079559    2.649414    0.357788
     16          1           0       -3.788895    1.119080    1.021912
     17          1           0       -3.769073    1.436172   -0.779816
     18          1           0       -3.681335   -0.552963   -0.306976
     19          1           0       -1.024857   -2.649033   -1.923325
     20          1           0       -1.158020   -3.195800   -0.185745
     21          1           0        0.466202   -3.021866   -0.965439
     22          1           0        1.952667    3.195800    0.233170
     23          1           0        3.515411    2.432907    0.722168
     24          1           0        2.158325    2.532852    1.923340
     25          1           0        3.788910    0.004410    0.181778
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  N    0.000000
     2  C    1.343609   0.000000
     3  C    1.446796   2.383350   0.000000
     4  C    1.517895   2.497739   2.583757   0.000000
     5  O    2.321236   1.361634   3.633509   2.781110   0.000000
     6  N    2.472942   1.450559   2.829083   3.866011   2.402532
     7  O    2.407142   3.603558   1.343356   2.893256   4.726649
     8  C    2.488133   2.755310   1.448006   3.893956   4.116048
     9  N    3.799959   4.051430   2.584375   5.145838   5.403430
    10  C    2.871676   2.409590   2.503691   4.388882   3.620980
    11  C    3.827290   2.564247   4.344629   5.053399   2.825956
    12  N    4.269994   3.781433   3.694595   5.787324   4.899880
    13  C    4.614308   5.181268   3.197596   5.724604   6.540640
    14  C    4.649645   4.518005   3.687160   6.113980   5.777852
    15  H    2.179003   3.404241   2.679749   1.111434   3.866899
    16  H    2.152518   2.865439   3.238808   1.113400   2.877494
    17  H    2.159722   2.761086   3.344880   1.113349   2.668829
    18  H    2.324939   1.904744   3.759995   2.218510   0.971108
    19  H    4.124403   2.845449   4.805788   5.189233   2.791205
    20  H    4.123657   2.844363   4.801833   5.194758   2.783876
    21  H    4.647836   3.495400   4.889606   5.987584   3.924028
    22  H    4.486630   5.229400   3.078875   5.419292   6.553654
    23  H    5.651058   6.107147   4.261742   6.807383   7.467259
    24  H    4.740254   5.411965   3.337889   5.731861   6.742074
    25  H    5.726610   5.608792   4.692731   7.173698   6.855128
                    6          7          8          9         10
     6  N    0.000000
     7  O    4.171669   0.000000
     8  C    2.390523   2.444856   0.000000
     9  N    3.426389   3.141581   1.333074   0.000000
    10  C    1.336696   3.740565   1.432051   2.159443   0.000000
    11  C    1.517005   5.686905   3.799940   4.631740   2.483617
    12  N    2.501858   4.769485   2.326960   2.200927   1.413417
    13  C    4.788109   3.128743   2.460684   1.460468   3.584919
    14  C    3.476973   4.460755   2.249124   1.382038   2.163817
    15  H    4.647472   2.444821   4.116869   5.222976   4.916537
    16  H    4.235288   3.531298   4.475965   5.726629   4.865490
    17  H    4.155809   3.743848   4.538052   5.808144   4.851657
    18  H    3.206788   4.643717   4.540199   5.867267   4.305169
    19  H    2.151743   6.128739   4.409280   5.293388   3.189554
    20  H    2.152535   6.107564   4.413239   5.302005   3.197280
    21  H    2.180114   6.212242   4.035444   4.569216   2.605590
    22  H    5.057384   2.742817   2.724874   2.113413   3.987882
    23  H    5.536540   4.224257   3.355313   2.119407   4.246957
    24  H    5.148054   3.055343   2.851785   2.104769   4.032176
    25  H    4.521226   5.325036   3.284413   2.186613   3.234369
                   11         12         13         14         15
    11  C    0.000000
    12  N    3.049559   0.000000
    13  C    6.068049   3.599429   0.000000
    14  C    4.290629   1.301467   2.518403   0.000000
    15  H    5.959071   6.251937   5.518183   6.360413   0.000000
    16  H    5.290604   6.255270   6.330628   6.644155   1.812771
    17  H    5.157320   6.245935   6.461249   6.683522   1.800425
    18  H    3.780485   5.654328   6.863133   6.415299   3.325547
    19  H    1.113313   3.790430   6.698372   4.999854   6.123628
    20  H    1.113344   3.804991   6.707910   5.014429   6.176914
    21  H    1.111879   2.604172   6.029076   3.905629   6.818121
    22  H    6.420326   4.231469   1.113099   3.285725   5.063335
    23  H    6.679678   3.901578   1.112866   2.640574   6.608576
    24  H    6.463824   4.159852   1.113412   3.161578   5.468086
    25  H    5.186695   2.139445   2.833916   1.094614   7.362261
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.829526   0.000000
    18  H    2.138514   2.046444   0.000000
    19  H    5.523858   5.052448   3.750063   0.000000
    20  H    5.195972   5.350297   3.656009   1.826437   0.000000
    21  H    6.261218   6.151919   4.871460   1.811024   1.810048
    22  H    6.156331   6.071305   6.788738   6.904940   7.120703
    23  H    7.427575   7.504208   7.859244   7.310183   7.372083
    24  H    6.179057   6.606346   6.971240   7.195930   6.947218
    25  H    7.705287   7.752271   7.506937   5.885964   5.903265
                   21         22         23         24         25
    21  H    0.000000
    22  H    6.504276   0.000000
    23  H    6.473040   1.806459   0.000000
    24  H    6.485616   1.827148   1.815072   0.000000
    25  H    4.638409   3.682309   2.502882   3.476329   0.000000
 Stoichiometry    C8H11N4O2(1+)
 Framework group  C1[X(C8H11N4O2)]
 Deg. of freedom    69
 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          7           0        1.406610   -1.024629   -0.011344
      2          6           0        1.741313    0.276613   -0.006116
      3          6           0       -0.003801   -1.346589    0.006094
      4          6           0        2.462748   -2.114382   -0.043184
      5          8           0        3.063809    0.600726   -0.004664
      6          7           0        0.787629    1.369538    0.004954
      7          8           0       -0.381423   -2.634573    0.061809
      8          6           0       -0.961179   -0.260261   -0.000187
      9          7           0       -2.288730   -0.139125   -0.004891
     10          6           0       -0.522184    1.102842    0.000666
     11          6           0        1.290299    2.800830    0.010595
     12          7           0       -1.642382    1.964755   -0.002526
     13          6           0       -3.200632   -1.279871   -0.014814
     14          6           0       -2.684418    1.185052   -0.008989
     15          1           0        2.001021   -3.111616   -0.209372
     16          1           0        3.002382   -2.119810    0.930688
     17          1           0        3.170540   -1.918243   -0.879908
     18          1           0        3.575654   -0.206663    0.166184
     19          1           0        1.898442    2.971369   -0.906217
     20          1           0        1.912212    2.960500    0.920136
     21          1           0        0.444442    3.522401    0.022254
     22          1           0       -2.899955   -1.993027   -0.814808
     23          1           0       -4.239982   -0.938353   -0.218748
     24          1           0       -3.167063   -1.778827    0.979974
     25          1           0       -3.731557    1.503868   -0.015078
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0143437      0.6716112      0.4074478
 Standard basis: SDD (6D, 10F)
 There are   162 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   162 basis functions,   380 primitive gaussians,   162 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       928.4734242657 Hartrees.
 NAtoms=   25 NActive=   25 NUniq=   25 SFac= 7.50D-01 NAtFMM=   80 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    5671 NPrTT=   29247 LenC2=    5327 LenP2D=   18363.
 LDataN:  DoStor=T MaxTD1= 2 Len=   12
 NBasis=   162 RedAO= T  NBF=   162
 NBsUse=   162 1.00D-06 NBFU=   162
 Harris functional with IExCor= 1009 diagonalized for initial guess.
 ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 1.18D+03 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor= 1009 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 Initial guess 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)
       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)
 The electronic state of the initial guess is 1-A.
 Requested convergence on RMS density matrix=1.00D-08 within  64 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) =  -680.281172188     A.U. after   19 cycles
             Convg  =    0.6508D-08             -V/T =  2.0059

 **********************************************************************

            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)
       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)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -19.89911 -19.78461 -15.05185 -15.03997 -14.99005
 Alpha  occ. eigenvalues --  -14.92853 -10.94885 -10.87274 -10.81448 -10.79123
 Alpha  occ. eigenvalues --  -10.78750 -10.78415 -10.75238 -10.72513  -1.45172
 Alpha  occ. eigenvalues --   -1.34429  -1.31685  -1.28161  -1.24346  -1.17227
 Alpha  occ. eigenvalues --   -1.06484  -1.03473  -0.97985  -0.97201  -0.93927
 Alpha  occ. eigenvalues --   -0.92906  -0.87075  -0.84546  -0.81557  -0.78085
 Alpha  occ. eigenvalues --   -0.77606  -0.74187  -0.71839  -0.71615  -0.69904
 Alpha  occ. eigenvalues --   -0.69331  -0.68809  -0.66453  -0.66189  -0.65489
 Alpha  occ. eigenvalues --   -0.63326  -0.63013  -0.61598  -0.61263  -0.60226
 Alpha  occ. eigenvalues --   -0.57432  -0.53562  -0.50889  -0.49664  -0.49387
 Alpha  occ. eigenvalues --   -0.42993
 Alpha virt. eigenvalues --   -0.19089  -0.17934  -0.08023  -0.07076  -0.06387
 Alpha virt. eigenvalues --   -0.02238  -0.00802  -0.00571   0.00684   0.01478
 Alpha virt. eigenvalues --    0.03076   0.04049   0.04727   0.06054   0.06484
 Alpha virt. eigenvalues --    0.07321   0.08105   0.08542   0.09122   0.09857
 Alpha virt. eigenvalues --    0.10505   0.10783   0.12263   0.13835   0.15341
 Alpha virt. eigenvalues --    0.15690   0.16164   0.17067   0.17992   0.18698
 Alpha virt. eigenvalues --    0.20165   0.21205   0.21672   0.22121   0.22964
 Alpha virt. eigenvalues --    0.24399   0.25269   0.25641   0.26847   0.27384
 Alpha virt. eigenvalues --    0.28616   0.29034   0.30014   0.31579   0.34180
 Alpha virt. eigenvalues --    0.34444   0.35733   0.37248   0.38608   0.39734
 Alpha virt. eigenvalues --    0.40935   0.44634   0.47046   0.49950   0.50615
 Alpha virt. eigenvalues --    0.52669   0.53755   0.55066   0.57500   0.59925
 Alpha virt. eigenvalues --    0.60787   0.64935   0.66024   0.67718   0.70300
 Alpha virt. eigenvalues --    0.72707   0.75643   0.76473   0.78416   0.80597
 Alpha virt. eigenvalues --    0.82492   0.84181   0.85503   0.86324   0.87274
 Alpha virt. eigenvalues --    0.92227   0.92835   0.95401   0.96938   0.99186
 Alpha virt. eigenvalues --    1.02395   1.03833   1.04342   1.05538   1.06828
 Alpha virt. eigenvalues --    1.07770   1.11413   1.14008   1.16340   1.18106
 Alpha virt. eigenvalues --    1.20647   1.32570   1.36651   1.39879   1.46287
 Alpha virt. eigenvalues --    1.62076   1.67411  22.50073  22.57700  22.70912
 Alpha virt. eigenvalues --   22.74433  22.77334  22.78774  22.81685  22.89789
 Alpha virt. eigenvalues --   31.74212  31.77339  31.81780  31.87877  41.87459
 Alpha virt. eigenvalues --   41.98241
          Condensed to atoms (all electrons):
              1          2          3          4          5          6
     1  N    6.950663   0.352065   0.085269   0.198577  -0.055673  -0.047439
     2  C    0.352065   4.855296  -0.082814  -0.069783   0.372041   0.392116
     3  C    0.085269  -0.082814   4.978832  -0.059043  -0.001387  -0.002334
     4  C    0.198577  -0.069783  -0.059043   5.435187   0.001450   0.001899
     5  O   -0.055673   0.372041  -0.001387   0.001450   7.885427  -0.046880
     6  N   -0.047439   0.392116  -0.002334   0.001899  -0.046880   6.657628
     7  O   -0.077720  -0.004047   0.617275  -0.014195  -0.000049   0.000048
     8  C   -0.042319  -0.003573   0.222502   0.000129  -0.001374  -0.048387
     9  N    0.001692   0.000998   0.010040  -0.000009  -0.000008   0.005065
    10  C    0.015839  -0.168843  -0.046456   0.000639   0.000223   0.232211
    11  C    0.000823  -0.040736   0.000010  -0.000048   0.000985   0.202126
    12  N   -0.000494  -0.000975  -0.002536  -0.000002  -0.000010  -0.022722
    13  C    0.000022  -0.000171   0.000303   0.000025   0.000000  -0.000052
    14  C   -0.000116  -0.000700   0.000005   0.000016  -0.000009   0.002244
    15  H   -0.017271   0.004187  -0.002199   0.348294   0.000451  -0.000015
    16  H   -0.037425  -0.004939  -0.001280   0.365381  -0.002176  -0.000134
    17  H   -0.034965  -0.008349   0.002350   0.361440  -0.001113  -0.000104
    18  H    0.000039  -0.039729   0.000802   0.011673   0.262998   0.002465
    19  H    0.000049  -0.007176  -0.000006  -0.000005   0.000040  -0.033643
    20  H    0.000063  -0.007030  -0.000027  -0.000002   0.000730  -0.033612
    21  H   -0.000043   0.003569  -0.000046   0.000003  -0.000004  -0.019434
    22  H    0.000001   0.000006   0.001317   0.000002   0.000000  -0.000008
    23  H    0.000001   0.000003   0.000359   0.000000   0.000000   0.000002
    24  H   -0.000002   0.000003   0.000992   0.000001   0.000000  -0.000005
    25  H   -0.000001   0.000017  -0.000179   0.000000   0.000000   0.000031
              7          8          9         10         11         12
     1  N   -0.077720  -0.042319   0.001692   0.015839   0.000823  -0.000494
     2  C   -0.004047  -0.003573   0.000998  -0.168843  -0.040736  -0.000975
     3  C    0.617275   0.222502   0.010040  -0.046456   0.000010  -0.002536
     4  C   -0.014195   0.000129  -0.000009   0.000639  -0.000048  -0.000002
     5  O   -0.000049  -0.001374  -0.000008   0.000223   0.000985  -0.000010
     6  N    0.000048  -0.048387   0.005065   0.232211   0.202126  -0.022722
     7  O    7.848668  -0.060560  -0.002481   0.000091  -0.000003  -0.000119
     8  C   -0.060560   5.560107   0.305814   0.243152   0.000314  -0.102978
     9  N   -0.002481   0.305814   6.570890  -0.129338  -0.000358  -0.072145
    10  C    0.000091   0.243152  -0.129338   5.501853  -0.061471   0.496794
    11  C   -0.000003   0.000314  -0.000358  -0.061471   5.306118  -0.001915
    12  N   -0.000119  -0.102978  -0.072145   0.496794  -0.001915   6.227329
    13  C    0.003275  -0.070712   0.191392   0.018269   0.000017   0.006314
    14  C   -0.000094  -0.170697   0.447384  -0.233238   0.000701   0.567989
    15  H    0.009867  -0.000018   0.000001  -0.000074   0.000002   0.000000
    16  H   -0.000155   0.000141   0.000001  -0.000039  -0.000005   0.000000
    17  H    0.000148   0.000094   0.000001  -0.000017  -0.000004   0.000000
    18  H   -0.000008  -0.000019   0.000000  -0.000017   0.000343   0.000000
    19  H    0.000000  -0.000092   0.000000   0.003113   0.369811   0.000087
    20  H    0.000000  -0.000048   0.000000   0.003400   0.368474   0.000086
    21  H    0.000000   0.000571  -0.000002  -0.006969   0.361585   0.005133
    22  H   -0.000758  -0.004684  -0.031263  -0.000685   0.000000  -0.000252
    23  H    0.000104   0.001793  -0.024630  -0.000013   0.000000   0.000223
    24  H   -0.000826  -0.002170  -0.038526  -0.000605   0.000000  -0.000193
    25  H   -0.000001  -0.004340  -0.029953   0.009656  -0.000009  -0.014934
             13         14         15         16         17         18
     1  N    0.000022  -0.000116  -0.017271  -0.037425  -0.034965   0.000039
     2  C   -0.000171  -0.000700   0.004187  -0.004939  -0.008349  -0.039729
     3  C    0.000303   0.000005  -0.002199  -0.001280   0.002350   0.000802
     4  C    0.000025   0.000016   0.348294   0.365381   0.361440   0.011673
     5  O    0.000000  -0.000009   0.000451  -0.002176  -0.001113   0.262998
     6  N   -0.000052   0.002244  -0.000015  -0.000134  -0.000104   0.002465
     7  O    0.003275  -0.000094   0.009867  -0.000155   0.000148  -0.000008
     8  C   -0.070712  -0.170697  -0.000018   0.000141   0.000094  -0.000019
     9  N    0.191392   0.447384   0.000001   0.000001   0.000001   0.000000
    10  C    0.018269  -0.233238  -0.000074  -0.000039  -0.000017  -0.000017
    11  C    0.000017   0.000701   0.000002  -0.000005  -0.000004   0.000343
    12  N    0.006314   0.567989   0.000000   0.000000   0.000000   0.000000
    13  C    5.291633  -0.015576   0.000001   0.000000   0.000000   0.000000
    14  C   -0.015576   5.172033   0.000000   0.000000   0.000000   0.000000
    15  H    0.000001   0.000000   0.330971  -0.009324  -0.011529   0.000035
    16  H    0.000000   0.000000  -0.009324   0.444619  -0.030279   0.001964
    17  H    0.000000   0.000000  -0.011529  -0.030279   0.457626   0.000661
    18  H    0.000000   0.000000   0.000035   0.001964   0.000661   0.302945
    19  H    0.000000   0.000001   0.000000   0.000000  -0.000001   0.000005
    20  H    0.000000   0.000001   0.000000  -0.000001   0.000000   0.000027
    21  H    0.000000  -0.000200   0.000000   0.000000   0.000000  -0.000001
    22  H    0.370233   0.000549   0.000000   0.000000   0.000000   0.000000
    23  H    0.355806  -0.000040   0.000000   0.000000   0.000000   0.000000
    24  H    0.372478  -0.001497   0.000000   0.000000   0.000000   0.000000
    25  H   -0.000933   0.348294   0.000000   0.000000   0.000000   0.000000
             19         20         21         22         23         24
     1  N    0.000049   0.000063  -0.000043   0.000001   0.000001  -0.000002
     2  C   -0.007176  -0.007030   0.003569   0.000006   0.000003   0.000003
     3  C   -0.000006  -0.000027  -0.000046   0.001317   0.000359   0.000992
     4  C   -0.000005  -0.000002   0.000003   0.000002   0.000000   0.000001
     5  O    0.000040   0.000730  -0.000004   0.000000   0.000000   0.000000
     6  N   -0.033643  -0.033612  -0.019434  -0.000008   0.000002  -0.000005
     7  O    0.000000   0.000000   0.000000  -0.000758   0.000104  -0.000826
     8  C   -0.000092  -0.000048   0.000571  -0.004684   0.001793  -0.002170
     9  N    0.000000   0.000000  -0.000002  -0.031263  -0.024630  -0.038526
    10  C    0.003113   0.003400  -0.006969  -0.000685  -0.000013  -0.000605
    11  C    0.369811   0.368474   0.361585   0.000000   0.000000   0.000000
    12  N    0.000087   0.000086   0.005133  -0.000252   0.000223  -0.000193
    13  C    0.000000   0.000000   0.000000   0.370233   0.355806   0.372478
    14  C    0.000001   0.000001  -0.000200   0.000549  -0.000040  -0.001497
    15  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  H    0.000000  -0.000001   0.000000   0.000000   0.000000   0.000000
    17  H   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    18  H    0.000005   0.000027  -0.000001   0.000000   0.000000   0.000000
    19  H    0.434208  -0.018486  -0.017343   0.000000   0.000000   0.000000
    20  H   -0.018486   0.436424  -0.017458   0.000000   0.000000   0.000000
    21  H   -0.017343  -0.017458   0.389452   0.000000   0.000000   0.000000
    22  H    0.000000   0.000000   0.000000   0.434737  -0.020592  -0.016146
    23  H    0.000000   0.000000   0.000000  -0.020592   0.472598  -0.019782
    24  H    0.000000   0.000000   0.000000  -0.016146  -0.019782   0.442745
    25  H    0.000000   0.000000  -0.000003  -0.000006  -0.000239   0.000033
             25
     1  N   -0.000001
     2  C    0.000017
     3  C   -0.000179
     4  C    0.000000
     5  O    0.000000
     6  N    0.000031
     7  O   -0.000001
     8  C   -0.004340
     9  N   -0.029953
    10  C    0.009656
    11  C   -0.000009
    12  N   -0.014934
    13  C   -0.000933
    14  C    0.348294
    15  H    0.000000
    16  H    0.000000
    17  H    0.000000
    18  H    0.000000
    19  H    0.000000
    20  H    0.000000
    21  H   -0.000003
    22  H   -0.000006
    23  H   -0.000239
    24  H    0.000033
    25  H    0.389104
 Mulliken atomic charges:
              1
     1  N   -0.291637
     2  C    0.458565
     3  C    0.278251
     4  C   -0.581630
     5  O   -0.415662
     6  N   -0.241067
     7  O   -0.318462
     8  C    0.177354
     9  N   -0.204566
    10  C    0.122524
    11  C   -0.506760
    12  N   -0.084679
    13  C   -0.522322
    14  C   -0.117050
    15  H    0.346620
    16  H    0.273651
    17  H    0.264042
    18  H    0.455818
    19  H    0.269439
    20  H    0.267458
    21  H    0.301193
    22  H    0.267549
    23  H    0.234408
    24  H    0.263501
    25  H    0.303462
 Sum of Mulliken atomic charges =   1.00000
 Mulliken charges with hydrogens summed into heavy atoms:
              1
     1  N   -0.291637
     2  C    0.458565
     3  C    0.278251
     4  C    0.302682
     5  O    0.040156
     6  N   -0.241067
     7  O   -0.318462
     8  C    0.177354
     9  N   -0.204566
    10  C    0.122524
    11  C    0.331330
    12  N   -0.084679
    13  C    0.243136
    14  C    0.186412
 Sum of Mulliken charges with hydrogens summed into heavy atoms =   1.00000
 Electronic spatial extent (au):  <R**2>=           2640.9010
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              3.9374    Y=              0.0758    Z=              0.1045  Tot=              3.9395
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -32.6127   YY=            -74.2506   ZZ=            -79.9850
   XY=             -5.9157   XZ=              1.3399   YZ=              0.6986
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             29.6701   YY=            -11.9678   ZZ=            -17.7022
   XY=             -5.9157   XZ=              1.3399   YZ=              0.6986
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             -6.7669  YYY=             25.8576  ZZZ=              1.0588  XYY=             43.7834
  XXY=            -40.3117  XXZ=              3.5940  XZZ=              9.1260  YZZ=             -3.9874
  YYZ=             -2.3513  XYZ=              0.2069
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -1349.8867 YYYY=          -1269.7566 ZZZZ=            -95.4370 XXXY=           -114.2712
 XXXZ=             22.1677 YYYX=             22.4364 YYYZ=              8.7209 ZZZX=             -0.3645
 ZZZY=             -1.7471 XXYY=           -445.9505 XXZZ=           -332.5016 YYZZ=           -231.4833
 XXYZ=             -0.1893 YYXZ=             -0.7230 ZZXY=              9.5392
 N-N= 9.284734242657D+02 E-N=-3.424559374590D+03  KE= 6.763057325983D+02
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    5671 NPrTT=   29247 LenC2=    5327 LenP2D=   18363.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 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        7           0.030327685    0.005276294    0.000457214
      2        6           0.043418444   -0.055394541   -0.014579509
      3        6           0.012627020    0.115966621    0.046035973
      4        6          -0.001420585   -0.001844066   -0.000115910
      5        8           0.032773151    0.002633247    0.004014159
      6        7          -0.102968295   -0.011724775   -0.011494171
      7        8          -0.003914702   -0.092864933   -0.036401297
      8        6          -0.049271335   -0.059419883   -0.022926726
      9        7           0.053973851    0.043102005    0.013959730
     10        6           0.057598376    0.043728552    0.016963420
     11        6          -0.011937533   -0.006167524   -0.002714019
     12        7          -0.059961573   -0.040091161   -0.016776840
     13        6           0.009174642    0.020545392    0.008408703
     14        6           0.003172305    0.033438109    0.011369774
     15        1           0.006866775   -0.015863410   -0.000520577
     16        1           0.006767520    0.007194589   -0.006763779
     17        1           0.007918051    0.002708993    0.008482509
     18        1          -0.018974568   -0.005703274   -0.001946329
     19        1           0.004655163    0.000386233    0.013614916
     20        1           0.006321609    0.008043396   -0.010087524
     21        1          -0.009477616    0.014354168    0.003655822
     22        1           0.005247436   -0.009304762    0.010502841
     23        1          -0.013878143   -0.002517058    0.001543543
     24        1           0.003174587    0.002473974   -0.014188116
     25        1          -0.012212265    0.001043814   -0.000493809
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.115966621 RMS     0.030713979

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.099488625 RMS     0.017870358
 Search for a local minimum.
 Step number   1 out of a maximum of  136
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
     Eigenvalues ---    0.00230   0.00230   0.00892   0.01072   0.01144
     Eigenvalues ---    0.01264   0.01407   0.01637   0.01701   0.01772
     Eigenvalues ---    0.01863   0.02074   0.02178   0.02199   0.02271
     Eigenvalues ---    0.02392   0.07105   0.07119   0.07255   0.07316
     Eigenvalues ---    0.07557   0.07604   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.23641   0.24986
     Eigenvalues ---    0.24997   0.24999   0.24999   0.24999   0.25000
     Eigenvalues ---    0.25000   0.25000   0.25000   0.30570   0.30657
     Eigenvalues ---    0.32241   0.32243   0.32248   0.32249   0.32252
     Eigenvalues ---    0.32274   0.32298   0.32402   0.32449   0.34285
     Eigenvalues ---    0.35764   0.36714   0.36906   0.38315   0.38497
     Eigenvalues ---    0.41325   0.47024   0.52619   0.53151   0.54380
     Eigenvalues ---    0.55706   0.56459   0.56526   0.639741000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 RFO step:  Lambda=-8.62052914D-02 EMin= 2.30000000D-03
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.662
 Iteration  1 RMS(Cart)=  0.06145186 RMS(Int)=  0.00138560
 Iteration  2 RMS(Cart)=  0.00148778 RMS(Int)=  0.00010634
 Iteration  3 RMS(Cart)=  0.00000152 RMS(Int)=  0.00010633
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00010633
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.53905   0.01654   0.00000   0.01650   0.01664   2.55569
    R2        2.73405  -0.01000   0.00000  -0.01458  -0.01449   2.71956
    R3        2.86841  -0.02133   0.00000  -0.03604  -0.03604   2.83236
    R4        2.57312  -0.01060   0.00000  -0.01146  -0.01146   2.56166
    R5        2.74116  -0.09321   0.00000  -0.13185  -0.13180   2.60936
    R6        2.53858  -0.09949   0.00000  -0.10124  -0.10124   2.43733
    R7        2.73634  -0.02604   0.00000  -0.03666  -0.03671   2.69963
    R8        2.10031  -0.01478   0.00000  -0.02383  -0.02383   2.07647
    R9        2.10402  -0.01149   0.00000  -0.01861  -0.01861   2.08541
   R10        2.10392  -0.01155   0.00000  -0.01872  -0.01872   2.08521
   R11        1.83513   0.01089   0.00000   0.01167   0.01167   1.84680
   R12        2.52599   0.04502   0.00000   0.04519   0.04510   2.57108
   R13        2.86672  -0.01701   0.00000  -0.02868  -0.02868   2.83804
   R14        2.51914   0.03902   0.00000   0.03925   0.03941   2.55855
   R15        2.70618  -0.01131   0.00000  -0.01769  -0.01803   2.68815
   R16        2.75988   0.01310   0.00000   0.01905   0.01905   2.77893
   R17        2.61167  -0.00830   0.00000  -0.00653  -0.00624   2.60544
   R18        2.67097  -0.03896   0.00000  -0.05223  -0.05250   2.61847
   R19        2.10386  -0.01431   0.00000  -0.02319  -0.02319   2.08066
   R20        2.10391  -0.01428   0.00000  -0.02313  -0.02313   2.08078
   R21        2.10115  -0.01439   0.00000  -0.02323  -0.02323   2.07792
   R22        2.45942   0.04928   0.00000   0.04413   0.04418   2.50359
   R23        2.10345  -0.01472   0.00000  -0.02383  -0.02383   2.07962
   R24        2.10301  -0.01404   0.00000  -0.02273  -0.02273   2.08028
   R25        2.10404  -0.01410   0.00000  -0.02286  -0.02286   2.08119
   R26        2.06852  -0.01221   0.00000  -0.01885  -0.01885   2.04967
    A1        2.04689   0.02997   0.00000   0.05656   0.05675   2.10364
    A2        2.12005  -0.00021   0.00000   0.00083   0.00073   2.12078
    A3        2.11622  -0.02976   0.00000  -0.05739  -0.05748   2.05874
    A4        2.06290   0.03143   0.00000   0.06268   0.06260   2.12550
    A5        2.17237  -0.00874   0.00000  -0.01872  -0.01858   2.15379
    A6        2.04790  -0.02269   0.00000  -0.04394  -0.04401   2.00389
    A7        2.08047   0.00064   0.00000   0.00226   0.00224   2.08271
    A8        2.06865  -0.02118   0.00000  -0.04355  -0.04355   2.02510
    A9        2.13367   0.02057   0.00000   0.04153   0.04152   2.17519
   A10        1.93719  -0.01484   0.00000  -0.04302  -0.04312   1.89407
   A11        1.89904   0.00393   0.00000   0.01177   0.01165   1.91069
   A12        1.90882   0.00092   0.00000   0.00435   0.00420   1.91302
   A13        1.90473   0.00220   0.00000   0.00214   0.00207   1.90680
   A14        1.88578   0.00488   0.00000   0.01070   0.01056   1.89634
   A15        1.92847   0.00284   0.00000   0.01393   0.01376   1.94223
   A16        1.89042   0.03059   0.00000   0.08227   0.08227   1.97269
   A17        2.08735  -0.00784   0.00000  -0.01537  -0.01546   2.07189
   A18        2.08639  -0.00188   0.00000  -0.00374  -0.00369   2.08270
   A19        2.10941   0.00972   0.00000   0.01911   0.01915   2.12856
   A20        2.38418  -0.01871   0.00000  -0.03532  -0.03518   2.34900
   A21        2.10763  -0.00410   0.00000  -0.00699  -0.00719   2.10044
   A22        1.79137   0.02281   0.00000   0.04231   0.04237   1.83373
   A23        2.15418   0.02118   0.00000   0.03902   0.03883   2.19301
   A24        1.95217  -0.03783   0.00000  -0.06909  -0.06872   1.88346
   A25        2.17681   0.01665   0.00000   0.03009   0.02990   2.20671
   A26        2.08323   0.01188   0.00000   0.02801   0.02797   2.11120
   A27        2.28491  -0.01753   0.00000  -0.03089  -0.03053   2.25438
   A28        1.91505   0.00565   0.00000   0.00288   0.00257   1.91761
   A29        1.89913   0.00267   0.00000   0.00765   0.00761   1.90674
   A30        1.90017   0.00234   0.00000   0.00681   0.00676   1.90693
   A31        1.93934  -0.01563   0.00000  -0.04305  -0.04309   1.89625
   A32        1.92373  -0.00072   0.00000   0.00012   0.00007   1.92379
   A33        1.90157   0.00552   0.00000   0.01383   0.01379   1.91537
   A34        1.90003   0.00575   0.00000   0.01451   0.01446   1.91449
   A35        1.84340  -0.00479   0.00000  -0.01292  -0.01329   1.83011
   A36        1.91416   0.00199   0.00000   0.00515   0.00513   1.91929
   A37        1.92270  -0.00374   0.00000  -0.00981  -0.00979   1.91292
   A38        1.90195   0.00560   0.00000   0.01502   0.01502   1.91697
   A39        1.89357   0.00096   0.00000   0.00267   0.00269   1.89625
   A40        1.92503  -0.00429   0.00000  -0.01205  -0.01209   1.91295
   A41        1.90647  -0.00061   0.00000  -0.00124  -0.00121   1.90527
   A42        1.92278   0.01416   0.00000   0.03682   0.03707   1.95985
   A43        2.15672  -0.00826   0.00000  -0.02158  -0.02170   2.13502
   A44        2.20368  -0.00590   0.00000  -0.01525  -0.01537   2.18831
    D1        3.12690  -0.00013   0.00000  -0.00044  -0.00041   3.12649
    D2       -0.00898  -0.00057   0.00000  -0.00354  -0.00355  -0.01254
    D3       -0.02134  -0.00024   0.00000  -0.00083  -0.00077  -0.02211
    D4        3.12596  -0.00069   0.00000  -0.00392  -0.00391   3.12205
    D5       -3.09021  -0.00091   0.00000  -0.00616  -0.00601  -3.09622
    D6        0.02208   0.00061   0.00000   0.00353   0.00354   0.02563
    D7        0.05801  -0.00092   0.00000  -0.00601  -0.00588   0.05213
    D8       -3.11288   0.00060   0.00000   0.00368   0.00368  -3.10920
    D9       -2.98058  -0.00092   0.00000  -0.00497  -0.00502  -2.98559
   D10        1.20642   0.00299   0.00000   0.01135   0.01137   1.21780
   D11       -0.90158  -0.00345   0.00000  -0.01549  -0.01551  -0.91709
   D12        0.15410  -0.00081   0.00000  -0.00493  -0.00494   0.14917
   D13       -1.94208   0.00310   0.00000   0.01140   0.01145  -1.93063
   D14        2.23310  -0.00333   0.00000  -0.01544  -0.01544   2.21767
   D15       -0.18988  -0.00033   0.00000  -0.00214  -0.00215  -0.19203
   D16        2.94642   0.00011   0.00000   0.00079   0.00079   2.94721
   D17       -0.00854   0.00020   0.00000   0.00126   0.00118  -0.00736
   D18        3.14112   0.00021   0.00000   0.00135   0.00128  -3.14079
   D19        3.13871  -0.00040   0.00000  -0.00213  -0.00208   3.13663
   D20        0.00520  -0.00039   0.00000  -0.00204  -0.00199   0.00321
   D21        3.12497   0.00000   0.00000  -0.00122  -0.00119   3.12378
   D22       -0.01935   0.00006   0.00000  -0.00103  -0.00097  -0.02032
   D23       -0.04687   0.00119   0.00000   0.00802   0.00814  -0.03873
   D24        3.09200   0.00124   0.00000   0.00821   0.00836   3.10035
   D25        0.01172   0.00018   0.00000   0.00093   0.00092   0.01264
   D26       -3.13078   0.00019   0.00000   0.00065   0.00068  -3.13010
   D27       -3.13806   0.00011   0.00000   0.00072   0.00071  -3.13735
   D28        0.00263   0.00012   0.00000   0.00045   0.00047   0.00310
   D29        1.05107   0.00101   0.00000   0.00430   0.00431   1.05538
   D30       -1.04604  -0.00109   0.00000  -0.00442  -0.00443  -1.05047
   D31       -3.13845  -0.00007   0.00000  -0.00020  -0.00021  -3.13866
   D32       -2.08235   0.00111   0.00000   0.00456   0.00457  -2.07777
   D33        2.10373  -0.00099   0.00000  -0.00417  -0.00417   2.09956
   D34        0.01132   0.00003   0.00000   0.00005   0.00005   0.01137
   D35       -0.00839   0.00035   0.00000   0.00191   0.00189  -0.00651
   D36        3.14079  -0.00009   0.00000  -0.00042  -0.00039   3.14040
   D37        3.13560   0.00032   0.00000   0.00177   0.00173   3.13733
   D38        0.00160  -0.00012   0.00000  -0.00055  -0.00056   0.00104
   D39        0.00206   0.00004   0.00000  -0.00036  -0.00034   0.00172
   D40       -3.13880   0.00004   0.00000  -0.00012  -0.00013  -3.13893
   D41       -3.14145   0.00003   0.00000  -0.00031  -0.00027   3.14146
   D42        0.00087   0.00004   0.00000  -0.00008  -0.00006   0.00082
   D43       -0.86437  -0.00004   0.00000  -0.00113  -0.00119  -0.86555
   D44       -2.94740  -0.00015   0.00000  -0.00157  -0.00162  -2.94902
   D45        1.24448  -0.00061   0.00000  -0.00342  -0.00343   1.24105
   D46        2.26865   0.00022   0.00000   0.00108   0.00110   2.26976
   D47        0.18562   0.00011   0.00000   0.00064   0.00067   0.18629
   D48       -1.90568  -0.00034   0.00000  -0.00121  -0.00114  -1.90682
   D49       -0.00377   0.00024   0.00000   0.00107   0.00106  -0.00271
   D50        3.13950   0.00015   0.00000   0.00055   0.00053   3.14002
   D51       -3.13765  -0.00023   0.00000  -0.00133  -0.00129  -3.13894
   D52        0.00561  -0.00032   0.00000  -0.00185  -0.00182   0.00379
   D53        3.13935   0.00010   0.00000   0.00097   0.00090   3.14026
   D54       -0.00308   0.00012   0.00000   0.00074   0.00070  -0.00238
   D55        0.00403  -0.00012   0.00000  -0.00091  -0.00092   0.00310
   D56       -3.13929  -0.00003   0.00000  -0.00038  -0.00038  -3.13967
         Item               Value     Threshold  Converged?
 Maximum Force            0.099489     0.000450     NO 
 RMS     Force            0.017870     0.000300     NO 
 Maximum Displacement     0.315202     0.001800     NO 
 RMS     Displacement     0.061806     0.001200     NO 
 Predicted change in Energy=-4.206030D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0       -1.831179    0.827385    0.073337
      2          6           0       -1.768052   -0.462930   -0.326821
      3          6           0       -0.631127    1.550144    0.402868
      4          6           0       -3.139174    1.551442    0.179914
      5          8           0       -2.883261   -1.172799   -0.626765
      6          7           0       -0.583821   -1.160389   -0.460207
      7          8           0       -0.721699    2.763702    0.830197
      8          6           0        0.594918    0.833514    0.247626
      9          7           0        1.902370    1.137234    0.424942
     10          6           0        0.585484   -0.521644   -0.184796
     11          6           0       -0.620139   -2.591895   -0.912929
     12          7           0        1.883165   -1.002079   -0.256848
     13          6           0        2.427938    2.437778    0.866391
     14          6           0        2.643973    0.017731    0.112436
     15          1           0       -2.935212    2.615486    0.363270
     16          1           0       -3.718985    1.141283    1.024552
     17          1           0       -3.693238    1.456831   -0.769639
     18          1           0       -3.707612   -0.719761   -0.361649
     19          1           0       -1.077470   -2.644781   -1.913099
     20          1           0       -1.206591   -3.185298   -0.194338
     21          1           0        0.410217   -2.973585   -0.954989
     22          1           0        1.984325    3.245952    0.265446
     23          1           0        3.520471    2.459095    0.733129
     24          1           0        2.190345    2.595225    1.930187
     25          1           0        3.726835    0.003849    0.172902
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  N    0.000000
     2  C    1.352415   0.000000
     3  C    1.439130   2.424358   0.000000
     4  C    1.498821   2.488865   2.517937   0.000000
     5  O    2.365958   1.355570   3.680580   2.852667   0.000000
     6  N    2.406620   1.380813   2.845018   3.780689   2.305498
     7  O    2.356503   3.583950   1.289781   2.781479   4.721348
     8  C    2.432357   2.755791   1.428581   3.803083   4.109449
     9  N    3.762848   4.074024   2.567020   5.064462   5.417066
    10  C    2.779708   2.358549   2.473418   4.278291   3.556899
    11  C    3.759098   2.488718   4.346025   4.970621   2.686530
    12  N    4.153590   3.691471   3.642902   5.651116   4.783806
    13  C    4.621945   5.238721   3.218793   5.678871   6.593528
    14  C    4.547973   4.459815   3.627523   5.983444   5.702113
    15  H    2.121380   3.363797   2.538765   1.098822   3.915861
    16  H    2.137089   2.864585   3.176243   1.103550   2.963149
    17  H    2.138709   2.754616   3.280245   1.103445   2.755254
    18  H    2.470602   1.956800   3.898938   2.403076   0.977284
    19  H    4.070620   2.784538   4.812517   5.122461   2.661252
    20  H    4.069814   2.782818   4.807518   5.129487   2.654876
    21  H    4.530859   3.382726   4.836558   5.861914   3.767964
    22  H    4.521554   5.309136   3.120135   5.397122   6.634365
    23  H    5.633646   6.134346   4.262749   6.743942   7.486504
    24  H    4.769256   5.487741   3.374256   5.705848   6.817440
    25  H    5.619578   5.537273   4.629876   7.038265   6.761460
                    6          7          8          9         10
     6  N    0.000000
     7  O    4.133115   0.000000
     8  C    2.422003   2.408007   0.000000
     9  N    3.499101   3.113739   1.353928   0.000000
    10  C    1.360559   3.678646   1.422508   2.204052   0.000000
    11  C    1.501827   5.633047   3.815321   4.696739   2.503926
    12  N    2.480410   4.706176   2.298581   2.245410   1.385635
    13  C    4.876203   3.166662   2.513264   1.470549   3.641127
    14  C    3.483467   4.402645   2.209617   1.378739   2.148639
    15  H    4.523757   2.267074   3.956085   5.058778   4.747342
    16  H    4.163106   3.413757   4.394097   5.653245   4.770356
    17  H    4.076035   3.619037   4.451026   5.730620   4.750144
    18  H    3.156254   4.740326   4.614720   5.961464   4.301302
    19  H    2.134948   6.074861   4.423138   5.352525   3.203148
    20  H    2.135131   6.056021   4.426241   5.360357   3.210401
    21  H    2.126170   6.114293   3.996798   4.585800   2.576030
    22  H    5.151484   2.806079   2.783996   2.116329   4.044040
    23  H    5.600886   4.254200   3.381877   2.112001   4.282702
    24  H    5.245438   3.117429   2.912048   2.115285   4.094338
    25  H    4.509771   5.276200   3.240808   2.162581   3.205024
                   11         12         13         14         15
    11  C    0.000000
    12  N    3.037184   0.000000
    13  C    6.144458   3.659380   0.000000
    14  C    4.303016   1.324844   2.543963   0.000000
    15  H    5.839953   6.057068   5.389627   6.159428   0.000000
    16  H    5.224298   6.133520   6.284152   6.525454   1.795791
    17  H    5.084943   6.116000   6.411525   6.558148   1.789013
    18  H    3.652572   5.598881   7.008788   6.411808   3.499425
    19  H    1.101040   3.769217   6.770957   5.004088   6.025235
    20  H    1.101102   3.783774   6.778933   5.018003   6.078499
    21  H    1.099586   2.558088   6.055697   3.882916   6.645856
    22  H    6.500174   4.281214   1.100488   3.298478   4.960736
    23  H    6.735478   3.954814   1.100837   2.667164   6.468160
    24  H    6.548919   4.221146   1.101318   3.186451   5.359755
    25  H    5.178137   2.143758   2.844657   1.084638   7.158195
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.821909   0.000000
    18  H    2.320596   2.214546   0.000000
    19  H    5.471898   4.997295   3.609757   0.000000
    20  H    5.149477   5.297523   3.515960   1.806370   0.000000
    21  H    6.156380   6.041629   4.731626   1.799805   1.799300
    22  H    6.126469   6.042109   6.965506   6.987230   7.194048
    23  H    7.364189   7.436427   7.971753   7.361599   7.420545
    24  H    6.152585   6.572789   7.143356   7.273728   7.033294
    25  H    7.580191   7.619517   7.488683   5.869242   5.885934
                   21         22         23         24         25
    21  H    0.000000
    22  H    6.530691   0.000000
    23  H    6.483628   1.788188   0.000000
    24  H    6.519566   1.799237   1.794635   0.000000
    25  H    4.597522   3.681866   2.526791   3.487704   0.000000
 Stoichiometry    C8H11N4O2(1+)
 Framework group  C1[X(C8H11N4O2)]
 Deg. of freedom    69
 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          7           0       -1.287234    1.090540   -0.009251
      2          6           0       -1.753559   -0.178924   -0.003906
      3          6           0        0.128279    1.349475    0.009970
      4          6           0       -2.216213    2.266231   -0.044089
      5          8           0       -3.081384   -0.451783   -0.004239
      6          7           0       -0.933651   -1.289920    0.005211
      7          8           0        0.546997    2.568552    0.055397
      8          6           0        0.976092    0.199699    0.001451
      9          7           0        2.316222    0.006978   -0.004253
     10          6           0        0.414587   -1.107297    0.000287
     11          6           0       -1.550322   -2.659294    0.009510
     12          7           0        1.425984   -2.054415   -0.005009
     13          6           0        3.334654    1.067765   -0.010595
     14          6           0        2.549231   -1.351916   -0.010008
     15          1           0       -1.621619    3.176315   -0.204133
     16          1           0       -2.747835    2.343758    0.919857
     17          1           0       -2.923479    2.154574   -0.883671
     18          1           0       -3.633756    0.336871    0.163076
     19          1           0       -2.162680   -2.784452   -0.896934
     20          1           0       -2.174502   -2.773692    0.909365
     21          1           0       -0.744731   -3.407630    0.019782
     22          1           0        3.107725    1.801888   -0.798402
     23          1           0        4.323775    0.628902   -0.212788
     24          1           0        3.355868    1.571272    0.968656
     25          1           0        3.550582   -1.768678   -0.016688
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0324660      0.6780040      0.4126395
 Standard basis: SDD (6D, 10F)
 There are   162 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   162 basis functions,   380 primitive gaussians,   162 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       934.5950447483 Hartrees.
 NAtoms=   25 NActive=   25 NUniq=   25 SFac= 7.50D-01 NAtFMM=   80 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    5671 NPrTT=   29247 LenC2=    5333 LenP2D=   18406.
 LDataN:  DoStor=T MaxTD1= 2 Len=   12
 NBasis=   162 RedAO= T  NBF=   162
 NBsUse=   162 1.00D-06 NBFU=   162
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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)
       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)
 Harris functional with IExCor= 1009 diagonalized for initial guess.
 ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 1.18D+03 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor= 1009 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within  64 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) =  -680.322556028     A.U. after   18 cycles
             Convg  =    0.6253D-08             -V/T =  2.0053
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    5671 NPrTT=   29247 LenC2=    5333 LenP2D=   18406.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 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        7           0.009148692   -0.005307611   -0.003388675
      2        6           0.022677509   -0.028425922   -0.006575991
      3        6           0.006281235    0.077224573    0.030509186
      4        6          -0.002659552   -0.004891157   -0.001288995
      5        8           0.014768878    0.011593760    0.006099557
      6        7          -0.055559466   -0.005429750   -0.006427573
      7        8           0.000195847   -0.052315137   -0.020617387
      8        6          -0.030973874   -0.041480002   -0.015821526
      9        7           0.025621188    0.012909771    0.003897109
     10        6           0.039688860    0.031694278    0.011966293
     11        6          -0.001230709   -0.003353879   -0.000928392
     12        7          -0.030066650   -0.016105759   -0.007175702
     13        6           0.004374292    0.008901623    0.003867302
     14        6           0.006317665    0.017204937    0.006330151
     15        1           0.002176048   -0.007126102    0.000235692
     16        1           0.002934799    0.004294706   -0.003859581
     17        1           0.003379247    0.001323244    0.004766104
     18        1          -0.008219451   -0.003972320   -0.002541489
     19        1           0.002040861    0.000189284    0.006755519
     20        1           0.002891965    0.004019853   -0.005086708
     21        1          -0.004388712    0.006366685    0.001587910
     22        1           0.001312853   -0.004994188    0.004556945
     23        1          -0.006447375   -0.002327055    0.000479712
     24        1           0.000688925    0.000389535   -0.006813129
     25        1          -0.004953075   -0.000383366   -0.000526332
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.077224573 RMS     0.017861166

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.056068857 RMS     0.008628876
 Search for a local minimum.
 Step number   2 out of a maximum of  136
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -4.14D-02 DEPred=-4.21D-02 R= 9.84D-01
 SS=  1.41D+00  RLast= 3.00D-01 DXNew= 5.0454D-01 8.9998D-01
 Trust test= 9.84D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00230   0.00892   0.01110   0.01141
     Eigenvalues ---    0.01269   0.01412   0.01626   0.01703   0.01786
     Eigenvalues ---    0.01880   0.02083   0.02184   0.02199   0.02281
     Eigenvalues ---    0.02387   0.07190   0.07279   0.07372   0.07411
     Eigenvalues ---    0.07506   0.07578   0.15816   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16229   0.22993   0.23925
     Eigenvalues ---    0.24992   0.24998   0.24999   0.24999   0.24999
     Eigenvalues ---    0.25000   0.25000   0.28473   0.30617   0.30983
     Eigenvalues ---    0.32207   0.32244   0.32247   0.32250   0.32255
     Eigenvalues ---    0.32288   0.32338   0.32424   0.32656   0.34249
     Eigenvalues ---    0.34574   0.35888   0.36967   0.38437   0.40867
     Eigenvalues ---    0.43477   0.46834   0.50722   0.52992   0.53206
     Eigenvalues ---    0.55037   0.55789   0.56735   0.644391000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 RFO step:  Lambda=-9.95182898D-03 EMin= 2.29999965D-03
 Quartic linear search produced a step of  0.68970.
 Iteration  1 RMS(Cart)=  0.03767405 RMS(Int)=  0.00099550
 Iteration  2 RMS(Cart)=  0.00142138 RMS(Int)=  0.00019257
 Iteration  3 RMS(Cart)=  0.00000105 RMS(Int)=  0.00019256
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00019256
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.55569   0.00225   0.01148  -0.01111   0.00055   2.55624
    R2        2.71956   0.00349  -0.00999   0.03106   0.02143   2.74100
    R3        2.83236  -0.00819  -0.02486  -0.00060  -0.02546   2.80690
    R4        2.56166  -0.01016  -0.00790  -0.01990  -0.02780   2.53385
    R5        2.60936  -0.04252  -0.09090  -0.03483  -0.12591   2.48345
    R6        2.43733  -0.05607  -0.06983  -0.05938  -0.12920   2.30813
    R7        2.69963  -0.00446  -0.02532   0.02294  -0.00222   2.69741
    R8        2.07647  -0.00646  -0.01644  -0.00452  -0.02096   2.05551
    R9        2.08541  -0.00609  -0.01284  -0.00895  -0.02179   2.06362
   R10        2.08521  -0.00590  -0.01291  -0.00787  -0.02077   2.06443
   R11        1.84680   0.00439   0.00805   0.00142   0.00947   1.85627
   R12        2.57108   0.02417   0.03110   0.02252   0.05325   2.62434
   R13        2.83804  -0.00757  -0.01978  -0.00598  -0.02576   2.81228
   R14        2.55855   0.02059   0.02718   0.01898   0.04628   2.60483
   R15        2.68815  -0.01565  -0.01244  -0.04770  -0.06043   2.62772
   R16        2.77893   0.00236   0.01314  -0.01119   0.00195   2.78089
   R17        2.60544  -0.00543  -0.00430  -0.00654  -0.01067   2.59477
   R18        2.61847  -0.01860  -0.03621  -0.01768  -0.05406   2.56441
   R19        2.08066  -0.00700  -0.01600  -0.00813  -0.02413   2.05654
   R20        2.08078  -0.00703  -0.01595  -0.00836  -0.02431   2.05647
   R21        2.07792  -0.00638  -0.01602  -0.00482  -0.02084   2.05708
   R22        2.50359   0.01964   0.03047   0.00565   0.03612   2.53971
   R23        2.07962  -0.00668  -0.01644  -0.00574  -0.02218   2.05744
   R24        2.08028  -0.00651  -0.01568  -0.00615  -0.02183   2.05845
   R25        2.08119  -0.00667  -0.01576  -0.00686  -0.02263   2.05856
   R26        2.04967  -0.00497  -0.01300  -0.00187  -0.01487   2.03480
    A1        2.10364   0.01375   0.03914   0.01400   0.05367   2.15731
    A2        2.12078  -0.00555   0.00050  -0.03546  -0.03522   2.08556
    A3        2.05874  -0.00820  -0.03964   0.02149  -0.01842   2.04032
    A4        2.12550   0.00394   0.04318  -0.05229  -0.00920   2.11630
    A5        2.15379  -0.00085  -0.01282   0.01454   0.00164   2.15543
    A6        2.00389  -0.00310  -0.03035   0.03780   0.00735   2.01124
    A7        2.08271   0.00368   0.00154   0.02158   0.02265   2.10536
    A8        2.02510  -0.01682  -0.03004  -0.05420  -0.08380   1.94130
    A9        2.17519   0.01316   0.02863   0.03311   0.06125   2.23644
   A10        1.89407  -0.00633  -0.02974  -0.00235  -0.03208   1.86199
   A11        1.91069   0.00296   0.00803   0.01289   0.02074   1.93143
   A12        1.91302   0.00106   0.00290   0.00779   0.01045   1.92347
   A13        1.90680  -0.00008   0.00143  -0.01080  -0.00932   1.89748
   A14        1.89634   0.00179   0.00729   0.00036   0.00759   1.90393
   A15        1.94223   0.00037   0.00949  -0.00797   0.00113   1.94336
   A16        1.97269   0.01543   0.05674   0.02967   0.08641   2.05911
   A17        2.07189  -0.00382  -0.01066  -0.00737  -0.01857   2.05332
   A18        2.08270   0.00497  -0.00255   0.03811   0.03583   2.11853
   A19        2.12856  -0.00115   0.01321  -0.03073  -0.01725   2.11131
   A20        2.34900  -0.00936  -0.02426  -0.01420  -0.03847   2.31054
   A21        2.10044   0.00490  -0.00496   0.04355   0.03862   2.13906
   A22        1.83373   0.00446   0.02922  -0.02934  -0.00015   1.83359
   A23        2.19301   0.00580   0.02678  -0.01745   0.00921   2.20222
   A24        1.88346  -0.01131  -0.04739   0.02540  -0.02177   1.86168
   A25        2.20671   0.00551   0.02062  -0.00793   0.01258   2.21929
   A26        2.11120   0.00283   0.01929  -0.01062   0.00828   2.11947
   A27        2.25438  -0.01038  -0.02106  -0.02151  -0.04217   2.21221
   A28        1.91761   0.00754   0.00177   0.03213   0.03389   1.95150
   A29        1.90674   0.00112   0.00525  -0.00020   0.00500   1.91174
   A30        1.90693   0.00097   0.00466  -0.00028   0.00432   1.91125
   A31        1.89625  -0.00704  -0.02972  -0.00549  -0.03526   1.86099
   A32        1.92379  -0.00049   0.00004  -0.00418  -0.00419   1.91961
   A33        1.91537   0.00261   0.00951   0.00486   0.01433   1.92970
   A34        1.91449   0.00273   0.00997   0.00522   0.01514   1.92962
   A35        1.83011  -0.00171  -0.00916   0.00076  -0.00870   1.82142
   A36        1.91929  -0.00031   0.00354  -0.01146  -0.00796   1.91133
   A37        1.91292  -0.00300  -0.00675  -0.01332  -0.02008   1.89283
   A38        1.91697   0.00164   0.01036  -0.00742   0.00294   1.91990
   A39        1.89625   0.00197   0.00185   0.01777   0.01958   1.91583
   A40        1.91295  -0.00125  -0.00834   0.00222  -0.00616   1.90679
   A41        1.90527   0.00096  -0.00083   0.01265   0.01184   1.91711
   A42        1.95985   0.00101   0.02557  -0.02894  -0.00327   1.95659
   A43        2.13502   0.00000  -0.01497   0.02421   0.00919   2.14421
   A44        2.18831  -0.00101  -0.01060   0.00473  -0.00593   2.18238
    D1        3.12649   0.00020  -0.00028   0.01523   0.01472   3.14121
    D2       -0.01254  -0.00047  -0.00245  -0.00818  -0.01074  -0.02328
    D3       -0.02211   0.00027  -0.00053   0.02204   0.02150  -0.00060
    D4        3.12205  -0.00040  -0.00270  -0.00137  -0.00396   3.11810
    D5       -3.09622  -0.00073  -0.00415  -0.02080  -0.02425  -3.12047
    D6        0.02563   0.00034   0.00244   0.00541   0.00778   0.03341
    D7        0.05213  -0.00080  -0.00406  -0.02715  -0.03080   0.02134
    D8       -3.10920   0.00027   0.00254  -0.00094   0.00123  -3.10797
    D9       -2.98559  -0.00067  -0.00346  -0.00529  -0.00877  -2.99437
   D10        1.21780   0.00144   0.00784   0.00168   0.00972   1.22752
   D11       -0.91709  -0.00161  -0.01070  -0.00176  -0.01257  -0.92966
   D12        0.14917  -0.00052  -0.00341   0.00133  -0.00215   0.14702
   D13       -1.93063   0.00159   0.00790   0.00829   0.01635  -1.91428
   D14        2.21767  -0.00146  -0.01065   0.00486  -0.00594   2.21173
   D15       -0.19203   0.00042  -0.00148   0.03065   0.02921  -0.16281
   D16        2.94721   0.00104   0.00055   0.05217   0.05268   2.99989
   D17       -0.00736   0.00014   0.00081   0.00407   0.00468  -0.00268
   D18       -3.14079   0.00018   0.00088   0.00328   0.00402  -3.13677
   D19        3.13663  -0.00050  -0.00144  -0.01774  -0.01936   3.11727
   D20        0.00321  -0.00045  -0.00137  -0.01853  -0.02002  -0.01681
   D21        3.12378   0.00004  -0.00082  -0.00037  -0.00113   3.12265
   D22       -0.02032   0.00006  -0.00067  -0.00035  -0.00085  -0.02117
   D23       -0.03873   0.00102   0.00561   0.02717   0.03323  -0.00550
   D24        3.10035   0.00104   0.00576   0.02719   0.03351   3.13386
   D25        0.01264   0.00012   0.00063   0.00146   0.00197   0.01461
   D26       -3.13010   0.00012   0.00047  -0.00015   0.00044  -3.12966
   D27       -3.13735   0.00011   0.00049   0.00261   0.00290  -3.13445
   D28        0.00310   0.00011   0.00033   0.00100   0.00137   0.00446
   D29        1.05538   0.00031   0.00297  -0.00350  -0.00056   1.05482
   D30       -1.05047  -0.00037  -0.00306   0.00190  -0.00119  -1.05166
   D31       -3.13866  -0.00006  -0.00015  -0.00099  -0.00117  -3.13984
   D32       -2.07777   0.00037   0.00315  -0.00444  -0.00125  -2.07902
   D33        2.09956  -0.00031  -0.00288   0.00096  -0.00188   2.09768
   D34        0.01137   0.00000   0.00004  -0.00193  -0.00187   0.00951
   D35       -0.00651   0.00024   0.00130   0.00498   0.00624  -0.00027
   D36        3.14040  -0.00003  -0.00027   0.00063   0.00037   3.14077
   D37        3.13733   0.00022   0.00119   0.00488   0.00594  -3.13991
   D38        0.00104  -0.00005  -0.00038   0.00054   0.00008   0.00112
   D39        0.00172   0.00000  -0.00023  -0.00271  -0.00284  -0.00112
   D40       -3.13893   0.00001  -0.00009  -0.00135  -0.00148  -3.14041
   D41        3.14146  -0.00001  -0.00018  -0.00271  -0.00270   3.13877
   D42        0.00082   0.00000  -0.00004  -0.00135  -0.00133  -0.00052
   D43       -0.86555   0.00015  -0.00082   0.00244   0.00155  -0.86400
   D44       -2.94902  -0.00022  -0.00112  -0.00413  -0.00534  -2.95436
   D45        1.24105  -0.00055  -0.00237  -0.00682  -0.00923   1.23182
   D46        2.26976   0.00042   0.00076   0.00767   0.00850   2.27826
   D47        0.18629   0.00004   0.00046   0.00110   0.00160   0.18790
   D48       -1.90682  -0.00028  -0.00079  -0.00159  -0.00228  -1.90910
   D49       -0.00271   0.00011   0.00073   0.00055   0.00129  -0.00142
   D50        3.14002   0.00004   0.00036  -0.00076  -0.00041   3.13962
   D51       -3.13894  -0.00016  -0.00089  -0.00380  -0.00464   3.13961
   D52        0.00379  -0.00023  -0.00125  -0.00511  -0.00633  -0.00254
   D53        3.14026   0.00006   0.00062   0.00311   0.00348  -3.13945
   D54       -0.00238   0.00006   0.00049   0.00163   0.00206  -0.00032
   D55        0.00310  -0.00009  -0.00064  -0.00141  -0.00203   0.00107
   D56       -3.13967  -0.00002  -0.00026  -0.00004  -0.00028  -3.13995
         Item               Value     Threshold  Converged?
 Maximum Force            0.056069     0.000450     NO 
 RMS     Force            0.008629     0.000300     NO 
 Maximum Displacement     0.167655     0.001800     NO 
 RMS     Displacement     0.037818     0.001200     NO 
 Predicted change in Energy=-1.504905D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0       -1.797882    0.819103    0.080447
      2          6           0       -1.748365   -0.473221   -0.316104
      3          6           0       -0.624295    1.598354    0.425893
      4          6           0       -3.112042    1.504655    0.176717
      5          8           0       -2.864355   -1.149677   -0.624111
      6          7           0       -0.628668   -1.147449   -0.453144
      7          8           0       -0.733826    2.756287    0.798772
      8          6           0        0.571059    0.838515    0.249081
      9          7           0        1.902899    1.147294    0.424834
     10          6           0        0.560231   -0.485429   -0.175926
     11          6           0       -0.628619   -2.567364   -0.898743
     12          7           0        1.814274   -0.995757   -0.267906
     13          6           0        2.442934    2.440866    0.872708
     14          6           0        2.614775    0.018285    0.102418
     15          1           0       -2.903006    2.556112    0.360840
     16          1           0       -3.691729    1.110729    1.014152
     17          1           0       -3.657697    1.408447   -0.764800
     18          1           0       -3.728749   -0.729137   -0.421931
     19          1           0       -1.077067   -2.638393   -1.887777
     20          1           0       -1.192964   -3.170567   -0.190277
     21          1           0        0.412221   -2.884865   -0.927162
     22          1           0        1.999943    3.243035    0.284776
     23          1           0        3.522695    2.431962    0.729254
     24          1           0        2.211080    2.597020    1.925575
     25          1           0        3.689632   -0.027309    0.147530
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  N    0.000000
     2  C    1.352703   0.000000
     3  C    1.450472   2.470934   0.000000
     4  C    1.485350   2.452444   2.501949   0.000000
     5  O    2.347310   1.340856   3.697574   2.783551   0.000000
     6  N    2.349278   1.314186   2.883081   3.687482   2.242216
     7  O    2.323981   3.563981   1.221411   2.758522   4.671221
     8  C    2.375015   2.723933   1.427407   3.743556   4.064166
     9  N    3.731232   4.062854   2.567132   5.033776   5.394727
    10  C    2.707070   2.312880   2.471324   4.191703   3.517084
    11  C    3.714048   2.445145   4.371257   4.889309   2.661536
    12  N    4.057429   3.601077   3.627311   5.542412   4.694693
    13  C    4.608938   5.241389   3.212065   5.676147   6.580257
    14  C    4.484789   4.410638   3.618402   5.917030   5.649146
    15  H    2.077768   3.311844   2.472662   1.087731   3.834644
    16  H    2.131550   2.838158   3.161166   1.092022   2.911681
    17  H    2.126189   2.718005   3.264252   1.092451   2.682011
    18  H    2.525407   1.999653   3.971606   2.393436   0.982297
    19  H    4.043236   2.758399   4.848515   5.056491   2.647173
    20  H    4.044340   2.756806   4.842072   5.067075   2.658149
    21  H    4.429358   3.295080   4.796288   5.736450   3.720036
    22  H    4.510062   5.312384   3.100244   5.400557   6.616901
    23  H    5.597393   6.108759   4.240809   6.721973   7.446754
    24  H    4.757863   5.488962   3.359425   5.708537   6.804314
    25  H    5.552813   5.475912   4.618467   6.972126   6.694019
                    6          7          8          9         10
     6  N    0.000000
     7  O    4.100915   0.000000
     8  C    2.424153   2.383848   0.000000
     9  N    3.527821   3.111431   1.378416   0.000000
    10  C    1.388740   3.623995   1.390531   2.197603   0.000000
    11  C    1.488193   5.588729   3.789029   4.686057   2.504053
    12  N    2.454646   4.659232   2.275392   2.253976   1.357025
    13  C    4.905978   3.193236   2.541722   1.471583   3.634199
    14  C    3.491061   4.381175   2.207048   1.373092   2.133625
    15  H    4.421713   2.221981   3.877081   5.008551   4.640377
    16  H    4.078561   3.391672   4.339446   5.625699   4.695015
    17  H    3.975519   3.579169   4.385790   5.692421   4.660950
    18  H    3.128332   4.754772   4.625596   5.996121   4.302936
    19  H    2.117109   6.036384   4.401292   5.344137   3.201005
    20  H    2.116728   6.026328   4.401994   5.348519   3.206846
    21  H    2.080086   6.009565   3.907984   4.506476   2.518641
    22  H    5.170151   2.823934   2.797266   2.102656   4.023240
    23  H    5.607500   4.269425   3.388480   2.089685   4.255199
    24  H    5.267211   3.157139   2.931320   2.109242   4.079596
    25  H    4.501471   5.266831   3.238127   2.156156   3.179254
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.972479   0.000000
    13  C    6.136354   3.675131   0.000000
    14  C    4.267026   1.343958   2.547896   0.000000
    15  H    5.745381   5.938335   5.371626   6.078919   0.000000
    16  H    5.154627   6.032994   6.278802   6.465035   1.771449
    17  H    5.000033   5.997463   6.400392   6.482941   1.775883
    18  H    3.635551   5.551568   7.057951   6.408891   3.476700
    19  H    1.088273   3.698931   6.768275   4.964727   5.947539
    20  H    1.088238   3.712049   6.770367   4.975271   6.001902
    21  H    1.088560   2.443175   5.977184   3.786761   6.500301
    22  H    6.486200   4.278701   1.088751   3.287900   4.951420
    23  H    6.699033   3.957561   1.089286   2.653880   6.437452
    24  H    6.535406   4.228103   1.089344   3.183825   5.348266
    25  H    5.117994   2.151150   2.858676   1.076769   7.083957
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.804013   0.000000
    18  H    2.334269   2.166073   0.000000
    19  H    5.414200   4.929264   3.581254   0.000000
    20  H    5.101370   5.231860   3.527670   1.782736   0.000000
    21  H    6.047799   5.918034   4.695748   1.789276   1.789202
    22  H    6.121588   6.039554   7.006817   6.984208   7.180154
    23  H    7.339941   7.405256   7.993824   7.329063   7.380468
    24  H    6.154909   6.564554   7.201088   7.263822   7.023490
    25  H    7.518687   7.541684   7.473234   5.803590   5.816694
                   21         22         23         24         25
    21  H    0.000000
    22  H    6.445216   0.000000
    23  H    6.378669   1.781622   0.000000
    24  H    6.436230   1.775989   1.782908   0.000000
    25  H    4.479064   3.683617   2.532644   3.497808   0.000000
 Stoichiometry    C8H11N4O2(1+)
 Framework group  C1[X(C8H11N4O2)]
 Deg. of freedom    69
 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          7           0       -1.236492    1.087454   -0.002203
      2          6           0       -1.737812   -0.168892    0.006727
      3          6           0        0.182860    1.385584    0.018493
      4          6           0       -2.166054    2.245510   -0.035135
      5          8           0       -3.060088   -0.390465   -0.012908
      6          7           0       -0.988744   -1.248694    0.009591
      7          8           0        0.575680    2.542032    0.031271
      8          6           0        0.962386    0.189910    0.004584
      9          7           0        2.322733   -0.032369   -0.004319
     10          6           0        0.389310   -1.077030   -0.000269
     11          6           0       -1.590914   -2.609612    0.013378
     12          7           0        1.329373   -2.055629   -0.012293
     13          6           0        3.371613    0.999813   -0.001579
     14          6           0        2.499201   -1.394030   -0.015381
     15          1           0       -1.555095    3.132065   -0.189757
     16          1           0       -2.692447    2.344288    0.916529
     17          1           0       -2.865765    2.144160   -0.867951
     18          1           0       -3.658194    0.379516    0.106707
     19          1           0       -2.201019   -2.740064   -0.878302
     20          1           0       -2.203241   -2.733556    0.904421
     21          1           0       -0.763105   -3.316493    0.017043
     22          1           0        3.159269    1.736073   -0.775019
     23          1           0        4.328409    0.519596   -0.202768
     24          1           0        3.403520    1.496059    0.967643
     25          1           0        3.471292   -1.857022   -0.025791
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0551843      0.6851534      0.4187843
 Standard basis: SDD (6D, 10F)
 There are   162 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   162 basis functions,   380 primitive gaussians,   162 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       942.1917104567 Hartrees.
 NAtoms=   25 NActive=   25 NUniq=   25 SFac= 7.50D-01 NAtFMM=   80 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    5671 NPrTT=   29247 LenC2=    5341 LenP2D=   18471.
 LDataN:  DoStor=T MaxTD1= 2 Len=   12
 NBasis=   162 RedAO= T  NBF=   162
 NBsUse=   162 1.00D-06 NBFU=   162
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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)
       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)
 Harris functional with IExCor= 1009 diagonalized for initial guess.
 ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 1.18D+03 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor= 1009 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within  64 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) =  -680.334948615     A.U. after   15 cycles
             Convg  =    0.6623D-08             -V/T =  2.0045
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    5671 NPrTT=   29247 LenC2=    5341 LenP2D=   18471.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 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        7          -0.004908455   -0.000308672    0.000275380
      2        6          -0.017325976    0.005723634   -0.000466082
      3        6           0.006032264   -0.007192878   -0.003107561
      4        6           0.001711679   -0.001446308   -0.000324096
      5        8          -0.003337212    0.001262336    0.002412225
      6        7           0.009526914   -0.014532208   -0.004220544
      7        8          -0.003720767    0.019869372    0.006347901
      8        6          -0.001940399   -0.007914586   -0.001808572
      9        7           0.005794001    0.000655912   -0.000039955
     10        6           0.006457894    0.002898783    0.001339288
     11        6           0.002570171    0.000166829    0.000231951
     12        7           0.000106710   -0.005039653   -0.001559267
     13        6           0.000006961   -0.000492535    0.000028024
     14        6          -0.001987420    0.004705268    0.001563552
     15        1          -0.001096121    0.001645500    0.000381902
     16        1          -0.000662679    0.000323425    0.001551659
     17        1          -0.000247741    0.001965748   -0.001054281
     18        1           0.002329583   -0.002632262   -0.001693720
     19        1          -0.000708024   -0.000315500   -0.001205668
     20        1          -0.000884762   -0.000940909    0.000729271
     21        1           0.000816561   -0.000360428   -0.000077076
     22        1           0.000061743    0.001307311   -0.000406808
     23        1           0.000882016    0.000495554    0.000135459
     24        1          -0.000093997    0.000622670    0.001199654
     25        1           0.000617054   -0.000466403   -0.000232637
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.019869372 RMS     0.004478393

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.021132131 RMS     0.003271076
 Search for a local minimum.
 Step number   3 out of a maximum of  136
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2    3
 DE= -1.24D-02 DEPred=-1.50D-02 R= 8.23D-01
 SS=  1.41D+00  RLast= 3.16D-01 DXNew= 8.4853D-01 9.4674D-01
 Trust test= 8.23D-01 RLast= 3.16D-01 DXMaxT set to 8.49D-01
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00230   0.00892   0.01106   0.01146
     Eigenvalues ---    0.01278   0.01418   0.01617   0.01701   0.01804
     Eigenvalues ---    0.01871   0.02082   0.02176   0.02200   0.02283
     Eigenvalues ---    0.02379   0.06992   0.07265   0.07568   0.07574
     Eigenvalues ---    0.07575   0.07702   0.15561   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16045   0.16261   0.22158   0.23972
     Eigenvalues ---    0.24995   0.24996   0.24998   0.24999   0.25000
     Eigenvalues ---    0.25000   0.25113   0.28946   0.30630   0.30911
     Eigenvalues ---    0.32205   0.32244   0.32245   0.32250   0.32256
     Eigenvalues ---    0.32286   0.32297   0.32405   0.32488   0.34249
     Eigenvalues ---    0.35240   0.36295   0.37195   0.38522   0.41148
     Eigenvalues ---    0.46694   0.47220   0.51578   0.53063   0.53423
     Eigenvalues ---    0.54826   0.55983   0.63581   0.646731000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 RFO step:  Lambda=-2.42856186D-03 EMin= 2.29989609D-03
 Quartic linear search produced a step of -0.11613.
 Iteration  1 RMS(Cart)=  0.02954174 RMS(Int)=  0.00075951
 Iteration  2 RMS(Cart)=  0.00080345 RMS(Int)=  0.00002853
 Iteration  3 RMS(Cart)=  0.00000045 RMS(Int)=  0.00002852
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.55624   0.00802  -0.00006   0.01379   0.01373   2.56997
    R2        2.74100   0.00847  -0.00249   0.02152   0.01900   2.76000
    R3        2.80690   0.00144   0.00296  -0.00129   0.00166   2.80857
    R4        2.53385   0.00137   0.00323  -0.00196   0.00127   2.53512
    R5        2.48345   0.02113   0.01462   0.02609   0.04075   2.52420
    R6        2.30813   0.02111   0.01500   0.01150   0.02650   2.33463
    R7        2.69741   0.00736   0.00026   0.01381   0.01403   2.71144
    R8        2.05551   0.00144   0.00243  -0.00024   0.00219   2.05771
    R9        2.06362   0.00143   0.00253  -0.00013   0.00240   2.06603
   R10        2.06443   0.00086   0.00241  -0.00152   0.00089   2.06533
   R11        1.85627  -0.00353  -0.00110  -0.00409  -0.00519   1.85108
   R12        2.62434   0.00729  -0.00618   0.02005   0.01390   2.63824
   R13        2.81228   0.00148   0.00299  -0.00087   0.00212   2.81440
   R14        2.60483   0.00519  -0.00537   0.01554   0.01016   2.61499
   R15        2.62772   0.00243   0.00702  -0.00478   0.00222   2.62994
   R16        2.78089   0.00232  -0.00023   0.00663   0.00640   2.78729
   R17        2.59477  -0.00149   0.00124  -0.00435  -0.00310   2.59167
   R18        2.56441   0.00127   0.00628  -0.00721  -0.00094   2.56347
   R19        2.05654   0.00141   0.00280  -0.00073   0.00207   2.05861
   R20        2.05647   0.00145   0.00282  -0.00063   0.00219   2.05866
   R21        2.05708   0.00089   0.00242  -0.00167   0.00075   2.05783
   R22        2.53971   0.00364  -0.00419   0.01117   0.00699   2.54670
   R23        2.05744   0.00116   0.00258  -0.00115   0.00142   2.05886
   R24        2.05845   0.00085   0.00254  -0.00190   0.00063   2.05909
   R25        2.05856   0.00127   0.00263  -0.00087   0.00176   2.06032
   R26        2.03480   0.00063   0.00173  -0.00138   0.00034   2.03514
    A1        2.15731   0.00061  -0.00623   0.01427   0.00799   2.16530
    A2        2.08556   0.00268   0.00409   0.00365   0.00777   2.09332
    A3        2.04032  -0.00329   0.00214  -0.01792  -0.01576   2.02456
    A4        2.11630   0.00321   0.00107   0.01196   0.01301   2.12931
    A5        2.15543  -0.00243  -0.00019  -0.00646  -0.00663   2.14880
    A6        2.01124  -0.00077  -0.00085  -0.00534  -0.00622   2.00503
    A7        2.10536  -0.00179  -0.00263  -0.00188  -0.00444   2.10092
    A8        1.94130  -0.00065   0.00973  -0.01897  -0.00932   1.93198
    A9        2.23644   0.00245  -0.00711   0.02080   0.01375   2.25019
   A10        1.86199   0.00141   0.00373  -0.00417  -0.00045   1.86154
   A11        1.93143   0.00030  -0.00241   0.00767   0.00521   1.93664
   A12        1.92347   0.00102  -0.00121   0.00941   0.00816   1.93163
   A13        1.89748  -0.00127   0.00108  -0.01192  -0.01085   1.88664
   A14        1.90393  -0.00174  -0.00088  -0.01127  -0.01215   1.89177
   A15        1.94336   0.00025  -0.00013   0.00904   0.00884   1.95220
   A16        2.05911   0.00302  -0.01004   0.03605   0.02602   2.08512
   A17        2.05332  -0.00190   0.00216  -0.00844  -0.00624   2.04709
   A18        2.11853   0.00349  -0.00416   0.01642   0.01222   2.13074
   A19        2.11131  -0.00159   0.00200  -0.00792  -0.00596   2.10535
   A20        2.31054  -0.00363   0.00447  -0.01861  -0.01411   2.29643
   A21        2.13906   0.00382  -0.00448   0.01593   0.01140   2.15046
   A22        1.83359  -0.00019   0.00002   0.00268   0.00271   1.83630
   A23        2.20222   0.00065  -0.00107   0.00586   0.00478   2.20700
   A24        1.86168  -0.00109   0.00253  -0.01100  -0.00848   1.85320
   A25        2.21929   0.00044  -0.00146   0.00514   0.00367   2.22295
   A26        2.11947   0.00056  -0.00096   0.00393   0.00299   2.12246
   A27        2.21221  -0.00088   0.00490  -0.01003  -0.00513   2.20708
   A28        1.95150   0.00031  -0.00394   0.00609   0.00213   1.95363
   A29        1.91174   0.00020  -0.00058   0.00230   0.00172   1.91346
   A30        1.91125   0.00022  -0.00050   0.00230   0.00180   1.91305
   A31        1.86099   0.00014   0.00409  -0.00778  -0.00368   1.85731
   A32        1.91961  -0.00034   0.00049  -0.00284  -0.00235   1.91726
   A33        1.92970  -0.00011  -0.00166   0.00275   0.00109   1.93079
   A34        1.92962  -0.00009  -0.00176   0.00322   0.00146   1.93109
   A35        1.82142  -0.00104   0.00101  -0.00685  -0.00584   1.81558
   A36        1.91133   0.00082   0.00092   0.00363   0.00455   1.91588
   A37        1.89283   0.00055   0.00233  -0.00093   0.00140   1.89423
   A38        1.91990   0.00043  -0.00034   0.00386   0.00351   1.92342
   A39        1.91583  -0.00070  -0.00227  -0.00042  -0.00269   1.91314
   A40        1.90679  -0.00056   0.00071  -0.00485  -0.00414   1.90266
   A41        1.91711  -0.00054  -0.00138  -0.00122  -0.00260   1.91451
   A42        1.95659   0.00201   0.00038   0.00909   0.00948   1.96607
   A43        2.14421  -0.00050  -0.00107  -0.00086  -0.00193   2.14228
   A44        2.18238  -0.00150   0.00069  -0.00823  -0.00756   2.17483
    D1        3.14121  -0.00036  -0.00171  -0.01180  -0.01355   3.12766
    D2       -0.02328   0.00008   0.00125  -0.00257  -0.00130  -0.02457
    D3       -0.00060  -0.00035  -0.00250  -0.00638  -0.00888  -0.00949
    D4        3.11810   0.00009   0.00046   0.00285   0.00337   3.12146
    D5       -3.12047   0.00003   0.00282  -0.01308  -0.01030  -3.13077
    D6        0.03341  -0.00024  -0.00090  -0.00866  -0.00952   0.02389
    D7        0.02134   0.00002   0.00358  -0.01837  -0.01480   0.00654
    D8       -3.10797  -0.00025  -0.00014  -0.01395  -0.01402  -3.12199
    D9       -2.99437  -0.00031   0.00102  -0.07748  -0.07646  -3.07083
   D10        1.22752   0.00022  -0.00113  -0.06490  -0.06601   1.16150
   D11       -0.92966  -0.00102   0.00146  -0.08829  -0.08687  -1.01652
   D12        0.14702  -0.00031   0.00025  -0.07242  -0.07216   0.07486
   D13       -1.91428   0.00023  -0.00190  -0.05984  -0.06171  -1.97599
   D14        2.21173  -0.00101   0.00069  -0.08323  -0.08256   2.12917
   D15       -0.16281   0.00052  -0.00339   0.02999   0.02664  -0.13617
   D16        2.99989   0.00014  -0.00612   0.02152   0.01536   3.01525
   D17       -0.00268   0.00009  -0.00054   0.00956   0.00903   0.00634
   D18       -3.13677  -0.00006  -0.00047  -0.00091  -0.00140  -3.13817
   D19        3.11727   0.00056   0.00225   0.01849   0.02071   3.13799
   D20       -0.01681   0.00041   0.00233   0.00803   0.01029  -0.00653
   D21        3.12265   0.00021   0.00013   0.01100   0.01113   3.13378
   D22       -0.02117   0.00023   0.00010   0.01291   0.01303  -0.00814
   D23       -0.00550  -0.00005  -0.00386   0.01607   0.01218   0.00668
   D24        3.13386  -0.00002  -0.00389   0.01798   0.01408  -3.13524
   D25        0.01461  -0.00007  -0.00023  -0.00505  -0.00530   0.00931
   D26       -3.12966  -0.00017  -0.00005  -0.00908  -0.00914  -3.13880
   D27       -3.13445   0.00011  -0.00034   0.00548   0.00505  -3.12940
   D28        0.00446   0.00001  -0.00016   0.00145   0.00121   0.00567
   D29        1.05482   0.00001   0.00007   0.00404   0.00413   1.05894
   D30       -1.05166   0.00017   0.00014   0.00467   0.00483  -1.04684
   D31       -3.13984   0.00007   0.00014   0.00407   0.00423  -3.13561
   D32       -2.07902  -0.00015   0.00015  -0.00677  -0.00664  -2.08567
   D33        2.09768   0.00001   0.00022  -0.00614  -0.00595   2.09174
   D34        0.00951  -0.00009   0.00022  -0.00674  -0.00654   0.00297
   D35       -0.00027   0.00018  -0.00072   0.01063   0.00991   0.00964
   D36        3.14077   0.00005  -0.00004   0.00174   0.00172  -3.14069
   D37       -3.13991   0.00015  -0.00069   0.00894   0.00825  -3.13167
   D38        0.00112   0.00002  -0.00001   0.00006   0.00006   0.00119
   D39       -0.00112  -0.00014   0.00033  -0.00679  -0.00650  -0.00763
   D40       -3.14041  -0.00005   0.00017  -0.00329  -0.00316   3.13961
   D41        3.13877  -0.00012   0.00031  -0.00535  -0.00506   3.13371
   D42       -0.00052  -0.00003   0.00015  -0.00185  -0.00172  -0.00224
   D43       -0.86400  -0.00022  -0.00018  -0.01363  -0.01382  -0.87782
   D44       -2.95436  -0.00019   0.00062  -0.01469  -0.01408  -2.96844
   D45        1.23182  -0.00012   0.00107  -0.01493  -0.01387   1.21795
   D46        2.27826  -0.00007  -0.00099  -0.00295  -0.00393   2.27433
   D47        0.18790  -0.00004  -0.00019  -0.00401  -0.00418   0.18371
   D48       -1.90910   0.00003   0.00026  -0.00425  -0.00398  -1.91308
   D49       -0.00142  -0.00001  -0.00015   0.00177   0.00162   0.00020
   D50        3.13962  -0.00003   0.00005  -0.00081  -0.00078   3.13884
   D51        3.13961  -0.00013   0.00054  -0.00722  -0.00666   3.13295
   D52       -0.00254  -0.00015   0.00074  -0.00981  -0.00906  -0.01160
   D53       -3.13945   0.00012  -0.00040   0.00657   0.00615  -3.13330
   D54       -0.00032   0.00003  -0.00024   0.00286   0.00263   0.00231
   D55        0.00107  -0.00001   0.00024  -0.00282  -0.00259  -0.00152
   D56       -3.13995   0.00001   0.00003  -0.00017  -0.00014  -3.14009
         Item               Value     Threshold  Converged?
 Maximum Force            0.021132     0.000450     NO 
 RMS     Force            0.003271     0.000300     NO 
 Maximum Displacement     0.192860     0.001800     NO 
 RMS     Displacement     0.029576     0.001200     NO 
 Predicted change in Energy=-1.470621D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
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 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
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      1          7           0       -1.806841    0.822754    0.072037
      2          6           0       -1.767587   -0.478775   -0.320385
      3          6           0       -0.624666    1.611849    0.408088
      4          6           0       -3.112167    1.524343    0.185079
      5          8           0       -2.881954   -1.169576   -0.604426
      6          7           0       -0.629805   -1.163495   -0.464750
      7          8           0       -0.740314    2.787945    0.768260
      8          6           0        0.569313    0.835079    0.235520
      9          7           0        1.904242    1.149984    0.419036
     10          6           0        0.561623   -0.491094   -0.186439
     11          6           0       -0.613439   -2.587653   -0.900139
     12          7           0        1.815072   -1.002412   -0.273558
     13          6           0        2.444537    2.443973    0.876432
     14          6           0        2.610979    0.018251    0.101883
     15          1           0       -2.889229    2.559392    0.439356
     16          1           0       -3.716205    1.099176    0.991096
     17          1           0       -3.641728    1.510504   -0.770879
     18          1           0       -3.756954   -0.769639   -0.420198
     19          1           0       -1.062071   -2.673226   -1.889142
     20          1           0       -1.170818   -3.194310   -0.187339
     21          1           0        0.432511   -2.889566   -0.925951
     22          1           0        2.016121    3.252163    0.284565
     23          1           0        3.526690    2.431684    0.749671
     24          1           0        2.199432    2.604290    1.926633
     25          1           0        3.685736   -0.030149    0.150668
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                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  N    0.000000
     2  C    1.359968   0.000000
     3  C    1.460528   2.491516   0.000000
     4  C    1.486230   2.464928   2.499011   0.000000
     5  O    2.362805   1.341529   3.722481   2.816650   0.000000
     6  N    2.370388   1.335751   2.909366   3.716029   2.256485
     7  O    2.341833   3.593312   1.235434   2.749996   4.704557
     8  C    2.381804   2.737945   1.434830   3.745788   4.078652
     9  N    3.741608   4.084352   2.570762   5.035796   5.416227
    10  C    2.720778   2.333091   2.486587   4.206750   3.534583
    11  C    3.741686   2.472962   4.398568   4.932530   2.691570
    12  N    4.070494   3.621026   3.640237   5.556305   4.711632
    13  C    4.620565   5.264676   3.214309   5.674562   6.604709
    14  C    4.490574   4.426871   3.619768   5.918584   5.664109
    15  H    2.079038   3.326522   2.455007   1.088892   3.872304
    16  H    2.136995   2.829669   3.187530   1.093294   2.896360
    17  H    2.133147   2.769942   3.240818   1.092924   2.790662
    18  H    2.565336   2.012995   4.021042   2.458549   0.979549
    19  H    4.077105   2.788256   4.881646   5.111250   2.687644
    20  H    4.075366   2.783517   4.873601   5.115977   2.683561
    21  H    4.448821   3.319497   4.812487   5.769032   3.747990
    22  H    4.534560   5.348112   3.111212   5.412448   6.658320
    23  H    5.611987   6.135565   4.245299   6.724318   7.474849
    24  H    4.760632   5.503782   3.356552   5.693187   6.816803
    25  H    5.558960   5.491984   4.619739   6.973458   6.708429
                    6          7          8          9         10
     6  N    0.000000
     7  O    4.140821   0.000000
     8  C    2.433631   2.410938   0.000000
     9  N    3.543255   3.130264   1.383791   0.000000
    10  C    1.396095   3.654940   1.391706   2.205077   0.000000
    11  C    1.489314   5.629982   3.795223   4.695623   2.507129
    12  N    2.457626   4.688516   2.277597   2.262840   1.356528
    13  C    4.925867   3.205198   2.552601   1.474970   3.645501
    14  C    3.495752   4.398458   2.203059   1.371453   2.131296
    15  H    4.447729   2.185920   3.869925   4.996420   4.648168
    16  H    4.094513   3.428924   4.359623   5.649714   4.713318
    17  H    4.039266   3.524061   4.381998   5.683631   4.692135
    18  H    3.152170   4.813414   4.660652   6.036424   4.333860
    19  H    2.120150   6.081916   4.414047   5.361309   3.208938
    20  H    2.119873   6.073375   4.409404   5.356919   3.210721
    21  H    2.078592   6.039868   3.903936   4.504770   2.513209
    22  H    5.201964   2.836793   2.817437   2.109444   4.043437
    23  H    5.628195   4.281891   3.399937   2.093898   4.267383
    24  H    5.283890   3.165070   2.940621   2.115417   4.090096
    25  H    4.504121   5.283275   3.235415   2.153708   3.175877
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.967028   0.000000
    13  C    6.150177   3.687312   0.000000
    14  C    4.265168   1.347656   2.551814   0.000000
    15  H    5.784941   5.943495   5.352888   6.068243   0.000000
    16  H    5.176547   6.050706   6.306851   6.480151   1.766504
    17  H    5.097267   6.028162   6.373980   6.487286   1.769489
    18  H    3.662951   5.578814   7.104016   6.437695   3.546016
    19  H    1.089367   3.698606   6.791938   4.969862   6.011714
    20  H    1.089398   3.705049   6.781787   4.970532   6.037448
    21  H    1.088958   2.428671   5.978584   3.775920   6.526038
    22  H    6.513183   4.295734   1.089504   3.293238   4.956445
    23  H    6.712397   3.971101   1.089621   2.661356   6.424688
    24  H    6.546690   4.242271   1.090275   3.191657   5.301743
    25  H    5.111548   2.150499   2.861571   1.076952   7.072428
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.810882   0.000000
    18  H    2.342196   2.309828   0.000000
    19  H    5.437943   5.040708   3.611626   0.000000
    20  H    5.128521   5.346138   3.552655   1.783112   0.000000
    21  H    6.066052   5.998674   4.722447   1.791177   1.791391
    22  H    6.163935   6.013202   7.071066   7.022144   7.206684
    23  H    7.368405   7.385585   8.041675   7.353922   7.388936
    24  H    6.175383   6.526262   7.236681   7.283523   7.032156
    25  H    7.534616   7.544176   7.501092   5.804167   5.806228
                   21         22         23         24         25
    21  H    0.000000
    22  H    6.457090   0.000000
    23  H    6.379448   1.780822   0.000000
    24  H    6.437522   1.774748   1.782314   0.000000
    25  H    4.463054   3.684985   2.538646   3.507623   0.000000
 Stoichiometry    C8H11N4O2(1+)
 Framework group  C1[X(C8H11N4O2)]
 Deg. of freedom    69
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
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 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
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      1          7           0       -1.237291    1.097434   -0.005804
      2          6           0       -1.755816   -0.159761    0.004505
      3          6           0        0.193062    1.392501    0.007096
      4          6           0       -2.145064    2.274048   -0.026035
      5          8           0       -3.078606   -0.383182    0.007782
      6          7           0       -0.999892   -1.261029    0.000209
      7          8           0        0.589541    2.562588    0.008030
      8          6           0        0.960907    0.180438   -0.000193
      9          7           0        2.326814   -0.041323   -0.001185
     10          6           0        0.385240   -1.086604   -0.007812
     11          6           0       -1.592547   -2.627325    0.007419
     12          7           0        1.321268   -2.068414   -0.016207
     13          6           0        3.381949    0.989161    0.016924
     14          6           0        2.492973   -1.402639   -0.010751
     15          1           0       -1.511267    3.155953   -0.104979
     16          1           0       -2.712753    2.346120    0.905537
     17          1           0       -2.800255    2.240925   -0.900169
     18          1           0       -3.694354    0.370555    0.118463
     19          1           0       -2.206554   -2.764664   -0.881881
     20          1           0       -2.201764   -2.756879    0.901207
     21          1           0       -0.756715   -3.325332    0.008026
     22          1           0        3.189368    1.727535   -0.760723
     23          1           0        4.341115    0.505971   -0.166932
     24          1           0        3.402489    1.490063    0.985105
     25          1           0        3.462694   -1.871079   -0.016153
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 Rotational constants (GHZ):      1.0398647      0.6826985      0.4154341
 Standard basis: SDD (6D, 10F)
 There are   162 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   162 basis functions,   380 primitive gaussians,   162 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       938.2725398005 Hartrees.
 NAtoms=   25 NActive=   25 NUniq=   25 SFac= 7.50D-01 NAtFMM=   80 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    5671 NPrTT=   29247 LenC2=    5337 LenP2D=   18444.
 LDataN:  DoStor=T MaxTD1= 2 Len=   12
 NBasis=   162 RedAO= T  NBF=   162
 NBsUse=   162 1.00D-06 NBFU=   162
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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)
       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)
 Harris functional with IExCor= 1009 diagonalized for initial guess.
 ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 1.18D+03 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor= 1009 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within  64 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) =  -680.336205505     A.U. after   15 cycles
             Convg  =    0.4769D-08             -V/T =  2.0048
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    5671 NPrTT=   29247 LenC2=    5337 LenP2D=   18444.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
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 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        7          -0.002755245   -0.002586883    0.000019653
      2        6          -0.000538562    0.000459333    0.000201778
      3        6           0.005097432    0.002029046   -0.000624690
      4        6          -0.000087355   -0.000884425   -0.000464565
      5        8           0.002194754    0.001120279    0.001214707
      6        7          -0.003073073    0.000235153   -0.000375011
      7        8           0.000094891   -0.002619333   -0.000335898
      8        6          -0.004896394    0.001242297    0.000992998
      9        7           0.002011079   -0.001766119   -0.000738002
     10        6          -0.001054785    0.001147352    0.000156582
     11        6           0.000244274    0.001284093    0.000421543
     12        7           0.001371911   -0.000590437    0.000177337
     13        6          -0.000519708   -0.000900264   -0.000264709
     14        6           0.001071102    0.002516894    0.000596792
     15        1          -0.000446953    0.000775142    0.000257362
     16        1          -0.000284138   -0.000555564    0.000218769
     17        1          -0.000142658   -0.000149950   -0.000394390
     18        1           0.001110032    0.000573587   -0.000629456
     19        1          -0.000344797   -0.000049200   -0.000688705
     20        1          -0.000426013   -0.000431909    0.000493333
     21        1           0.000488909   -0.000513711   -0.000131576
     22        1          -0.000093277    0.000348964   -0.000612799
     23        1           0.000671490   -0.000021756   -0.000023871
     24        1          -0.000300474   -0.000230772    0.000646659
     25        1           0.000607560   -0.000431818   -0.000113841
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 Cartesian Forces:  Max     0.005097432 RMS     0.001304201

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.003740603 RMS     0.000894501
 Search for a local minimum.
 Step number   4 out of a maximum of  136
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    2    3    4
 DE= -1.26D-03 DEPred=-1.47D-03 R= 8.55D-01
 SS=  1.41D+00  RLast= 2.11D-01 DXNew= 1.4270D+00 6.3392D-01
 Trust test= 8.55D-01 RLast= 2.11D-01 DXMaxT set to 8.49D-01
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00233   0.00888   0.01098   0.01157
     Eigenvalues ---    0.01284   0.01418   0.01611   0.01698   0.01810
     Eigenvalues ---    0.01873   0.02088   0.02132   0.02178   0.02284
     Eigenvalues ---    0.02377   0.06928   0.07252   0.07528   0.07577
     Eigenvalues ---    0.07587   0.07672   0.15273   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16015   0.16052   0.16450   0.21333   0.23976
     Eigenvalues ---    0.24996   0.24998   0.24999   0.24999   0.25000
     Eigenvalues ---    0.25020   0.25483   0.29819   0.30650   0.31003
     Eigenvalues ---    0.32238   0.32242   0.32245   0.32250   0.32266
     Eigenvalues ---    0.32291   0.32363   0.32420   0.32877   0.34235
     Eigenvalues ---    0.35195   0.36349   0.37616   0.38472   0.42165
     Eigenvalues ---    0.45801   0.47030   0.50891   0.53097   0.53459
     Eigenvalues ---    0.55153   0.56667   0.63495   0.706241000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 RFO step:  Lambda=-2.84497454D-04 EMin= 2.29985930D-03
 Quartic linear search produced a step of -0.09288.
 Iteration  1 RMS(Cart)=  0.01538922 RMS(Int)=  0.00024624
 Iteration  2 RMS(Cart)=  0.00025648 RMS(Int)=  0.00001455
 Iteration  3 RMS(Cart)=  0.00000006 RMS(Int)=  0.00001455
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.56997  -0.00295  -0.00128  -0.00179  -0.00307   2.56689
    R2        2.76000   0.00287  -0.00176   0.01014   0.00838   2.76838
    R3        2.80857   0.00043  -0.00015   0.00098   0.00083   2.80940
    R4        2.53512  -0.00374  -0.00012  -0.00633  -0.00644   2.52868
    R5        2.52420  -0.00236  -0.00379   0.00026  -0.00353   2.52067
    R6        2.33463  -0.00260  -0.00246  -0.00045  -0.00291   2.33172
    R7        2.71144  -0.00227  -0.00130  -0.00305  -0.00434   2.70710
    R8        2.05771   0.00070  -0.00020   0.00200   0.00180   2.05950
    R9        2.06603   0.00054  -0.00022   0.00169   0.00147   2.06749
   R10        2.06533   0.00042  -0.00008   0.00105   0.00096   2.06629
   R11        1.85108  -0.00088   0.00048  -0.00234  -0.00186   1.84922
   R12        2.63824   0.00079  -0.00129   0.00476   0.00347   2.64170
   R13        2.81440  -0.00030  -0.00020  -0.00095  -0.00115   2.81325
   R14        2.61499   0.00217  -0.00094   0.00599   0.00505   2.62004
   R15        2.62994  -0.00058  -0.00021  -0.00073  -0.00093   2.62901
   R16        2.78729  -0.00087  -0.00059  -0.00049  -0.00108   2.78621
   R17        2.59167  -0.00129   0.00029  -0.00322  -0.00293   2.58874
   R18        2.56347   0.00229   0.00009   0.00380   0.00388   2.56735
   R19        2.05861   0.00077  -0.00019   0.00219   0.00200   2.06060
   R20        2.05866   0.00078  -0.00020   0.00226   0.00205   2.06072
   R21        2.05783   0.00062  -0.00007   0.00149   0.00142   2.05925
   R22        2.54670   0.00073  -0.00065   0.00308   0.00242   2.54912
   R23        2.05886   0.00063  -0.00013   0.00167   0.00153   2.06040
   R24        2.05909   0.00067  -0.00006   0.00162   0.00157   2.06065
   R25        2.06032   0.00065  -0.00016   0.00181   0.00165   2.06197
   R26        2.03514   0.00062  -0.00003   0.00139   0.00135   2.03650
    A1        2.16530  -0.00104  -0.00074  -0.00147  -0.00221   2.16309
    A2        2.09332  -0.00216  -0.00072  -0.00597  -0.00670   2.08662
    A3        2.02456   0.00320   0.00146   0.00746   0.00891   2.03347
    A4        2.12931  -0.00100  -0.00121   0.00043  -0.00078   2.12853
    A5        2.14880   0.00142   0.00062   0.00300   0.00361   2.15242
    A6        2.00503  -0.00041   0.00058  -0.00345  -0.00287   2.00216
    A7        2.10092  -0.00012   0.00041  -0.00140  -0.00108   2.09984
    A8        1.93198  -0.00004   0.00087  -0.00224  -0.00143   1.93055
    A9        2.25019   0.00017  -0.00128   0.00393   0.00256   2.25276
   A10        1.86154   0.00111   0.00004   0.00671   0.00675   1.86828
   A11        1.93664  -0.00046  -0.00048  -0.00209  -0.00257   1.93407
   A12        1.93163  -0.00033  -0.00076  -0.00091  -0.00167   1.92996
   A13        1.88664  -0.00011   0.00101  -0.00137  -0.00037   1.88627
   A14        1.89177  -0.00016   0.00113  -0.00181  -0.00068   1.89109
   A15        1.95220   0.00002  -0.00082  -0.00020  -0.00101   1.95118
   A16        2.08512  -0.00139  -0.00242  -0.00130  -0.00371   2.08141
   A17        2.04709  -0.00017   0.00058  -0.00219  -0.00163   2.04546
   A18        2.13074  -0.00036  -0.00113   0.00100  -0.00013   2.13061
   A19        2.10535   0.00053   0.00055   0.00119   0.00175   2.10710
   A20        2.29643   0.00054   0.00131  -0.00191  -0.00061   2.29582
   A21        2.15046   0.00030  -0.00106   0.00351   0.00246   2.15292
   A22        1.83630  -0.00084  -0.00025  -0.00160  -0.00186   1.83444
   A23        2.20700  -0.00079  -0.00044  -0.00117  -0.00162   2.20538
   A24        1.85320   0.00151   0.00079   0.00246   0.00325   1.85645
   A25        2.22295  -0.00072  -0.00034  -0.00132  -0.00166   2.22129
   A26        2.12246  -0.00045  -0.00028  -0.00034  -0.00062   2.12184
   A27        2.20708   0.00071   0.00048   0.00063   0.00110   2.20818
   A28        1.95363  -0.00026  -0.00020  -0.00029  -0.00049   1.95314
   A29        1.91346  -0.00012  -0.00016  -0.00040  -0.00056   1.91290
   A30        1.91305  -0.00009  -0.00017  -0.00023  -0.00039   1.91265
   A31        1.85731   0.00060   0.00034   0.00230   0.00265   1.85995
   A32        1.91726  -0.00003   0.00022  -0.00135  -0.00114   1.91612
   A33        1.93079  -0.00017  -0.00010  -0.00016  -0.00027   1.93052
   A34        1.93109  -0.00017  -0.00014  -0.00006  -0.00020   1.93089
   A35        1.81558   0.00059   0.00054   0.00102   0.00156   1.81713
   A36        1.91588  -0.00011  -0.00042   0.00053   0.00011   1.91599
   A37        1.89423   0.00009  -0.00013   0.00051   0.00038   1.89461
   A38        1.92342  -0.00048  -0.00033  -0.00163  -0.00196   1.92146
   A39        1.91314  -0.00001   0.00025  -0.00078  -0.00053   1.91261
   A40        1.90266   0.00036   0.00038   0.00131   0.00170   1.90435
   A41        1.91451   0.00015   0.00024   0.00005   0.00029   1.91480
   A42        1.96607  -0.00100  -0.00088  -0.00157  -0.00246   1.96361
   A43        2.14228   0.00093   0.00018   0.00369   0.00387   2.14615
   A44        2.17483   0.00007   0.00070  -0.00211  -0.00141   2.17342
    D1        3.12766   0.00031   0.00126   0.01239   0.01364   3.14131
    D2       -0.02457   0.00019   0.00012   0.01037   0.01048  -0.01410
    D3       -0.00949   0.00020   0.00083   0.00426   0.00512  -0.00437
    D4        3.12146   0.00007  -0.00031   0.00224   0.00195   3.12341
    D5       -3.13077   0.00010   0.00096   0.00669   0.00761  -3.12316
    D6        0.02389  -0.00023   0.00088  -0.01464  -0.01374   0.01015
    D7        0.00654   0.00020   0.00137   0.01449   0.01587   0.02240
    D8       -3.12199  -0.00013   0.00130  -0.00683  -0.00549  -3.12747
    D9       -3.07083  -0.00006   0.00710  -0.04559  -0.03849  -3.10932
   D10        1.16150  -0.00033   0.00613  -0.04677  -0.04063   1.12087
   D11       -1.01652   0.00022   0.00807  -0.04433  -0.03626  -1.05278
   D12        0.07486  -0.00016   0.00670  -0.05307  -0.04637   0.02849
   D13       -1.97599  -0.00043   0.00573  -0.05424  -0.04851  -2.02450
   D14        2.12917   0.00012   0.00767  -0.05181  -0.04414   2.08503
   D15       -0.13617   0.00058  -0.00247   0.02780   0.02533  -0.11084
   D16        3.01525   0.00069  -0.00143   0.02964   0.02821   3.04346
   D17        0.00634  -0.00002  -0.00084  -0.00027  -0.00111   0.00523
   D18       -3.13817  -0.00001   0.00013  -0.00341  -0.00328  -3.14145
   D19        3.13799  -0.00014  -0.00192  -0.00215  -0.00407   3.13392
   D20       -0.00653  -0.00014  -0.00096  -0.00529  -0.00623  -0.01276
   D21        3.13378   0.00006  -0.00103   0.00574   0.00471   3.13849
   D22       -0.00814   0.00013  -0.00121   0.01050   0.00930   0.00115
   D23        0.00668  -0.00031  -0.00113  -0.01785  -0.01900  -0.01232
   D24       -3.13524  -0.00023  -0.00131  -0.01309  -0.01441   3.13353
   D25        0.00931  -0.00005   0.00049  -0.00367  -0.00319   0.00612
   D26       -3.13880  -0.00007   0.00085  -0.00542  -0.00459   3.13980
   D27       -3.12940  -0.00005  -0.00047  -0.00058  -0.00105  -3.13045
   D28        0.00567  -0.00007  -0.00011  -0.00234  -0.00245   0.00322
   D29        1.05894  -0.00009  -0.00038   0.00036  -0.00002   1.05892
   D30       -1.04684   0.00008  -0.00045   0.00242   0.00197  -1.04487
   D31       -3.13561  -0.00001  -0.00039   0.00128   0.00089  -3.13472
   D32       -2.08567  -0.00008   0.00062  -0.00289  -0.00227  -2.08794
   D33        2.09174   0.00009   0.00055  -0.00083  -0.00028   2.09146
   D34        0.00297   0.00000   0.00061  -0.00196  -0.00136   0.00161
   D35        0.00964   0.00009  -0.00092   0.00651   0.00559   0.01523
   D36       -3.14069   0.00005  -0.00016   0.00275   0.00259  -3.13811
   D37       -3.13167   0.00003  -0.00077   0.00238   0.00162  -3.13005
   D38        0.00119  -0.00002  -0.00001  -0.00138  -0.00138  -0.00020
   D39       -0.00763   0.00000   0.00060  -0.00221  -0.00162  -0.00924
   D40        3.13961   0.00001   0.00029  -0.00070  -0.00041   3.13920
   D41        3.13371   0.00006   0.00047   0.00148   0.00194   3.13565
   D42       -0.00224   0.00007   0.00016   0.00299   0.00315   0.00091
   D43       -0.87782  -0.00017   0.00128  -0.01507  -0.01378  -0.89161
   D44       -2.96844  -0.00014   0.00131  -0.01475  -0.01344  -2.98188
   D45        1.21795  -0.00009   0.00129  -0.01414  -0.01285   1.20510
   D46        2.27433  -0.00012   0.00036  -0.01055  -0.01019   2.26415
   D47        0.18371  -0.00009   0.00039  -0.01022  -0.00984   0.17387
   D48       -1.91308  -0.00005   0.00037  -0.00962  -0.00925  -1.92233
   D49        0.00020  -0.00003  -0.00015  -0.00063  -0.00078  -0.00058
   D50        3.13884   0.00002   0.00007   0.00099   0.00107   3.13991
   D51        3.13295  -0.00008   0.00062  -0.00443  -0.00382   3.12913
   D52       -0.01160  -0.00003   0.00084  -0.00281  -0.00197  -0.01357
   D53       -3.13330  -0.00007  -0.00057  -0.00169  -0.00225  -3.13556
   D54        0.00231  -0.00009  -0.00024  -0.00330  -0.00354  -0.00123
   D55       -0.00152   0.00007   0.00024   0.00239   0.00263   0.00111
   D56       -3.14009   0.00002   0.00001   0.00072   0.00073  -3.13936
         Item               Value     Threshold  Converged?
 Maximum Force            0.003741     0.000450     NO 
 RMS     Force            0.000895     0.000300     NO 
 Maximum Displacement     0.081470     0.001800     NO 
 RMS     Displacement     0.015391     0.001200     NO 
 Predicted change in Energy=-1.645255D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0       -1.806779    0.823953    0.076060
      2          6           0       -1.765796   -0.475657   -0.316911
      3          6           0       -0.619342    1.617742    0.401648
      4          6           0       -3.118244    1.515042    0.188486
      5          8           0       -2.876686   -1.163925   -0.604614
      6          7           0       -0.631221   -1.161831   -0.462317
      7          8           0       -0.735483    2.789347    0.770899
      8          6           0        0.570367    0.837647    0.233727
      9          7           0        1.908677    1.151232    0.415049
     10          6           0        0.562327   -0.489227   -0.184375
     11          6           0       -0.618699   -2.586217   -0.895009
     12          7           0        1.817612   -1.002219   -0.267123
     13          6           0        2.449358    2.445237    0.870091
     14          6           0        2.615867    0.020237    0.103023
     15          1           0       -2.912842    2.544247    0.482261
     16          1           0       -3.734009    1.056064    0.967691
     17          1           0       -3.629722    1.528404   -0.777851
     18          1           0       -3.749639   -0.752789   -0.441785
     19          1           0       -1.070251   -2.672140   -1.883817
     20          1           0       -1.178049   -3.190414   -0.180004
     21          1           0        0.426451   -2.893405   -0.922582
     22          1           0        2.030721    3.252203    0.268148
     23          1           0        3.533582    2.428010    0.755015
     24          1           0        2.193067    2.611019    1.917675
     25          1           0        3.691212   -0.031068    0.151729
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  N    0.000000
     2  C    1.358342   0.000000
     3  C    1.464963   2.492589   0.000000
     4  C    1.486668   2.459151   2.510079   0.000000
     5  O    2.357897   1.338119   3.720999   2.804322   0.000000
     6  N    2.369626   1.333881   2.910774   3.711398   2.249970
     7  O    2.343768   3.592370   1.233894   2.764164   4.701610
     8  C    2.382409   2.735987   1.432534   3.750568   4.073239
     9  N    3.745216   4.084640   2.570737   5.045158   5.412889
    10  C    2.721201   2.331931   2.485776   4.207460   3.529678
    11  C    3.739488   2.470727   4.399385   4.923618   2.684353
    12  N    4.072946   3.622231   3.640082   5.559394   4.709191
    13  C    4.623175   5.263850   3.212648   5.685775   6.600572
    14  C    4.495163   4.429586   3.620466   5.926363   5.663138
    15  H    2.085134   3.327794   2.474884   1.089842   3.864343
    16  H    2.136141   2.805394   3.215127   1.094070   2.852279
    17  H    2.132730   2.775419   3.234438   1.093433   2.801020
    18  H    2.555187   2.006995   4.016162   2.436999   0.978567
    19  H    4.075078   2.786309   4.881574   5.101099   2.678485
    20  H    4.071365   2.781024   4.875329   5.103083   2.678118
    21  H    4.450097   3.319381   4.816401   5.764872   3.742048
    22  H    4.545294   5.352828   3.116427   5.434695   6.659320
    23  H    5.617245   6.137077   4.245960   6.738045   7.472759
    24  H    4.752254   5.494865   3.345830   5.692212   6.805478
    25  H    5.564593   5.495108   4.621894   6.982871   6.707660
                    6          7          8          9         10
     6  N    0.000000
     7  O    4.140471   0.000000
     8  C    2.434380   2.408928   0.000000
     9  N    3.545578   3.130756   1.386466   0.000000
    10  C    1.397929   3.653205   1.391211   2.205238   0.000000
    11  C    1.488708   5.628994   3.796151   4.698128   2.509420
    12  N    2.461781   4.687404   2.278503   2.260753   1.358584
    13  C    4.927091   3.204913   2.553412   1.474397   3.644704
    14  C    3.501497   4.398361   2.206652   1.369901   2.135224
    15  H    4.453430   2.210040   3.886772   5.019169   4.660812
    16  H    4.073239   3.469028   4.371963   5.670483   4.708894
    17  H    4.040784   3.516422   4.375064   5.677952   4.690024
    18  H    3.145197   4.806502   4.652768   6.031252   4.327675
    19  H    2.120010   6.081729   4.415227   5.364418   3.212246
    20  H    2.119875   6.071048   4.410601   5.360211   3.213306
    21  H    2.080592   6.042486   3.908774   4.510581   2.518627
    22  H    5.206075   2.849365   2.822039   2.109634   4.044658
    23  H    5.631558   4.284359   3.403181   2.094291   4.268617
    24  H    5.279713   3.150127   2.934908   2.114176   4.085273
    25  H    4.509890   5.285238   3.240534   2.155133   3.180062
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.973029   0.000000
    13  C    6.151754   3.684740   0.000000
    14  C    4.272246   1.348939   2.548871   0.000000
    15  H    5.786331   5.959546   5.377118   6.089423   0.000000
    16  H    5.142083   6.048288   6.338246   6.491650   1.767668
    17  H    5.100009   6.028130   6.364865   6.485206   1.770237
    18  H    3.656454   5.575572   7.097602   6.435375   3.524846
    19  H    1.090424   3.707033   6.794057   4.978343   6.016990
    20  H    1.090485   3.710765   6.783903   4.978171   6.027806
    21  H    1.089708   2.437528   5.983889   3.786122   6.533952
    22  H    6.516096   4.293255   1.090315   3.288658   4.998585
    23  H    6.716136   3.969356   1.090450   2.657944   6.453238
    24  H    6.544347   4.239080   1.091147   3.191219   5.304260
    25  H    5.118571   2.151499   2.861875   1.077669   7.096127
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.811326   0.000000
    18  H    2.293211   2.308932   0.000000
    19  H    5.396871   5.041689   3.597566   0.000000
    20  H    5.087505   5.351203   3.552973   1.784154   0.000000
    21  H    6.039940   6.002157   4.717322   1.792498   1.792779
    22  H    6.208422   6.008844   7.067993   7.024587   7.211405
    23  H    7.399010   7.380508   8.037109   7.360045   7.391916
    24  H    6.200853   6.507133   7.224819   7.280959   7.030029
    25  H    7.548613   7.542688   7.499293   5.812938   5.813881
                   21         22         23         24         25
    21  H    0.000000
    22  H    6.462199   0.000000
    23  H    6.386396   1.781832   0.000000
    24  H    6.441015   1.777193   1.783887   0.000000
    25  H    4.472782   3.681121   2.536901   3.513350   0.000000
 Stoichiometry    C8H11N4O2(1+)
 Framework group  C1[X(C8H11N4O2)]
 Deg. of freedom    69
 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          7           0       -1.239792    1.096665   -0.002995
      2          6           0       -1.753943   -0.160585    0.004858
      3          6           0        0.194756    1.393618   -0.000316
      4          6           0       -2.159201    2.264812   -0.020395
      5          8           0       -3.072868   -0.386399    0.002360
      6          7           0       -0.999746   -1.260769    0.000175
      7          8           0        0.588657    2.562887    0.011726
      8          6           0        0.960395    0.182855   -0.002011
      9          7           0        2.328896   -0.039604   -0.003830
     10          6           0        0.387032   -1.084701   -0.007041
     11          6           0       -1.593148   -2.626071    0.008864
     12          7           0        1.326587   -2.066013   -0.010670
     13          6           0        3.382169    0.991978    0.013600
     14          6           0        2.499012   -1.398889   -0.009468
     15          1           0       -1.538163    3.159615   -0.057763
     16          1           0       -2.755775    2.303685    0.895890
     17          1           0       -2.788758    2.245128   -0.914188
     18          1           0       -3.687718    0.369924    0.089129
     19          1           0       -2.208881   -2.762989   -0.880603
     20          1           0       -2.203435   -2.753742    0.903519
     21          1           0       -0.759100   -3.327375    0.009708
     22          1           0        3.195704    1.722970   -0.773590
     23          1           0        4.344423    0.508279   -0.157231
     24          1           0        3.392349    1.501003    0.978687
     25          1           0        3.468994   -1.868451   -0.013551
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0418281      0.6816264      0.4153447
 Standard basis: SDD (6D, 10F)
 There are   162 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   162 basis functions,   380 primitive gaussians,   162 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       938.2681215300 Hartrees.
 NAtoms=   25 NActive=   25 NUniq=   25 SFac= 7.50D-01 NAtFMM=   80 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    5671 NPrTT=   29247 LenC2=    5336 LenP2D=   18439.
 LDataN:  DoStor=T MaxTD1= 2 Len=   12
 NBasis=   162 RedAO= T  NBF=   162
 NBsUse=   162 1.00D-06 NBFU=   162
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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)
       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)
 Harris functional with IExCor= 1009 diagonalized for initial guess.
 ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 1.18D+03 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor= 1009 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within  64 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) =  -680.336380692     A.U. after   14 cycles
             Convg  =    0.5717D-08             -V/T =  2.0048
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    5671 NPrTT=   29247 LenC2=    5336 LenP2D=   18439.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 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        7          -0.001274993   -0.000641831   -0.000279315
      2        6           0.000293057    0.001030816   -0.000432631
      3        6           0.001509781    0.000207765    0.001820324
      4        6           0.000337789   -0.000168252    0.000049869
      5        8          -0.000410587   -0.000286463    0.000821476
      6        7           0.000889988    0.000401120    0.000298935
      7        8          -0.000374524   -0.000778909   -0.001073858
      8        6          -0.001171358    0.000905225   -0.000161482
      9        7           0.000605425   -0.000707639   -0.000471295
     10        6           0.000178694   -0.000522213    0.000121418
     11        6          -0.000001745    0.000492409    0.000041301
     12        7           0.000157376   -0.000217942   -0.000210165
     13        6          -0.000394771   -0.000238700    0.000003507
     14        6          -0.000690940    0.000792594    0.000234717
     15        1           0.000174599   -0.000041608    0.000098690
     16        1          -0.000020842   -0.000072141    0.000043897
     17        1          -0.000110646    0.000024356   -0.000140358
     18        1           0.000062991    0.000311208   -0.000581904
     19        1          -0.000013150   -0.000050894   -0.000085109
     20        1           0.000007145   -0.000082011    0.000031351
     21        1           0.000050117   -0.000142062   -0.000030363
     22        1           0.000120039    0.000042785   -0.000154022
     23        1           0.000102903   -0.000021227    0.000077342
     24        1          -0.000094491   -0.000033710    0.000026993
     25        1           0.000068143   -0.000202675   -0.000049319
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001820324 RMS     0.000505167

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.001025847 RMS     0.000255818
 Search for a local minimum.
 Step number   5 out of a maximum of  136
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points    2    3    4    5
 DE= -1.75D-04 DEPred=-1.65D-04 R= 1.06D+00
 SS=  1.41D+00  RLast= 1.24D-01 DXNew= 1.4270D+00 3.7325D-01
 Trust test= 1.06D+00 RLast= 1.24D-01 DXMaxT set to 8.49D-01
     Eigenvalues ---    0.00217   0.00230   0.00824   0.01104   0.01156
     Eigenvalues ---    0.01365   0.01489   0.01625   0.01713   0.01805
     Eigenvalues ---    0.01851   0.01914   0.02096   0.02220   0.02302
     Eigenvalues ---    0.02376   0.06965   0.07263   0.07531   0.07541
     Eigenvalues ---    0.07570   0.07675   0.15320   0.15924   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16045   0.16089   0.16500   0.21140   0.24037
     Eigenvalues ---    0.24388   0.24997   0.24999   0.24999   0.25000
     Eigenvalues ---    0.25097   0.26944   0.29606   0.30648   0.30953
     Eigenvalues ---    0.32221   0.32244   0.32246   0.32251   0.32270
     Eigenvalues ---    0.32292   0.32358   0.32418   0.32839   0.34258
     Eigenvalues ---    0.35136   0.36603   0.37222   0.37793   0.42504
     Eigenvalues ---    0.45109   0.47062   0.52869   0.53464   0.54641
     Eigenvalues ---    0.55562   0.56103   0.63535   0.692921000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     5    4
 RFO step:  Lambda=-2.41070026D-05.
 DIIS coeffs:      1.10295     -0.10295
 Iteration  1 RMS(Cart)=  0.01853081 RMS(Int)=  0.00035945
 Iteration  2 RMS(Cart)=  0.00036808 RMS(Int)=  0.00003620
 Iteration  3 RMS(Cart)=  0.00000013 RMS(Int)=  0.00003620
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.56689  -0.00099  -0.00032  -0.00214  -0.00246   2.56444
    R2        2.76838   0.00039   0.00086   0.00565   0.00654   2.77492
    R3        2.80940  -0.00045   0.00009  -0.00139  -0.00131   2.80809
    R4        2.52868   0.00022  -0.00066  -0.00198  -0.00265   2.52603
    R5        2.52067   0.00036  -0.00036   0.00187   0.00148   2.52215
    R6        2.33172  -0.00103  -0.00030  -0.00186  -0.00216   2.32957
    R7        2.70710  -0.00069  -0.00045  -0.00276  -0.00318   2.70391
    R8        2.05950   0.00002   0.00018   0.00078   0.00097   2.06047
    R9        2.06749   0.00008   0.00015   0.00088   0.00103   2.06853
   R10        2.06629   0.00018   0.00010   0.00094   0.00103   2.06732
   R11        1.84922  -0.00002  -0.00019  -0.00107  -0.00126   1.84796
   R12        2.64170  -0.00074   0.00036   0.00113   0.00147   2.64317
   R13        2.81325  -0.00019  -0.00012  -0.00114  -0.00126   2.81199
   R14        2.62004  -0.00009   0.00052   0.00269   0.00321   2.62325
   R15        2.62901   0.00004  -0.00010  -0.00013  -0.00022   2.62879
   R16        2.78621  -0.00033  -0.00011  -0.00089  -0.00100   2.78520
   R17        2.58874  -0.00061  -0.00030  -0.00288  -0.00318   2.58556
   R18        2.56735  -0.00010   0.00040   0.00093   0.00133   2.56868
   R19        2.06060   0.00008   0.00021   0.00107   0.00128   2.06188
   R20        2.06072   0.00006   0.00021   0.00103   0.00124   2.06196
   R21        2.05925   0.00009   0.00015   0.00079   0.00093   2.06018
   R22        2.54912  -0.00014   0.00025   0.00135   0.00159   2.55071
   R23        2.06040   0.00007   0.00016   0.00082   0.00098   2.06138
   R24        2.06065   0.00009   0.00016   0.00085   0.00101   2.06166
   R25        2.06197   0.00004   0.00017   0.00077   0.00094   2.06291
   R26        2.03650   0.00008   0.00014   0.00070   0.00084   2.03733
    A1        2.16309  -0.00025  -0.00023  -0.00114  -0.00133   2.16176
    A2        2.08662   0.00026  -0.00069  -0.00090  -0.00161   2.08501
    A3        2.03347  -0.00001   0.00092   0.00204   0.00294   2.03641
    A4        2.12853  -0.00046  -0.00008  -0.00122  -0.00130   2.12724
    A5        2.15242   0.00006   0.00037   0.00103   0.00139   2.15381
    A6        2.00216   0.00041  -0.00030   0.00022  -0.00007   2.00209
    A7        2.09984  -0.00065  -0.00011  -0.00353  -0.00387   2.09598
    A8        1.93055   0.00009  -0.00015  -0.00098  -0.00125   1.92930
    A9        2.25276   0.00057   0.00026   0.00481   0.00484   2.25760
   A10        1.86828  -0.00028   0.00069   0.00022   0.00091   1.86919
   A11        1.93407  -0.00005  -0.00026  -0.00096  -0.00122   1.93285
   A12        1.92996   0.00013  -0.00017   0.00113   0.00096   1.93092
   A13        1.88627   0.00008  -0.00004  -0.00089  -0.00093   1.88534
   A14        1.89109   0.00011  -0.00007  -0.00013  -0.00020   1.89089
   A15        1.95118   0.00000  -0.00010   0.00059   0.00048   1.95166
   A16        2.08141  -0.00016  -0.00038  -0.00022  -0.00061   2.08080
   A17        2.04546   0.00024  -0.00017  -0.00009  -0.00030   2.04516
   A18        2.13061  -0.00012  -0.00001   0.00040   0.00039   2.13100
   A19        2.10710  -0.00013   0.00018  -0.00026  -0.00008   2.10702
   A20        2.29582   0.00025  -0.00006  -0.00043  -0.00052   2.29529
   A21        2.15292   0.00020   0.00025   0.00270   0.00300   2.15592
   A22        1.83444  -0.00045  -0.00019  -0.00228  -0.00248   1.83196
   A23        2.20538  -0.00036  -0.00017  -0.00170  -0.00188   2.20350
   A24        1.85645   0.00027   0.00033   0.00141   0.00174   1.85819
   A25        2.22129   0.00009  -0.00017   0.00021   0.00003   2.22132
   A26        2.12184  -0.00033  -0.00006  -0.00144  -0.00152   2.12033
   A27        2.20818   0.00001   0.00011  -0.00024  -0.00014   2.20804
   A28        1.95314   0.00032  -0.00005   0.00172   0.00167   1.95481
   A29        1.91290   0.00004  -0.00006   0.00027   0.00022   1.91312
   A30        1.91265   0.00004  -0.00004   0.00025   0.00021   1.91286
   A31        1.85995   0.00016   0.00027   0.00163   0.00191   1.86186
   A32        1.91612  -0.00004  -0.00012  -0.00085  -0.00097   1.91516
   A33        1.93052  -0.00009  -0.00003  -0.00052  -0.00055   1.92997
   A34        1.93089  -0.00011  -0.00002  -0.00070  -0.00073   1.93017
   A35        1.81713  -0.00033   0.00016  -0.00137  -0.00121   1.81592
   A36        1.91599   0.00003   0.00001   0.00068   0.00069   1.91668
   A37        1.89461   0.00002   0.00004   0.00016   0.00020   1.89481
   A38        1.92146  -0.00010  -0.00020  -0.00109  -0.00129   1.92016
   A39        1.91261  -0.00005  -0.00005  -0.00078  -0.00084   1.91177
   A40        1.90435   0.00008   0.00017   0.00108   0.00126   1.90561
   A41        1.91480   0.00002   0.00003  -0.00006  -0.00003   1.91477
   A42        1.96361   0.00018  -0.00025   0.00051   0.00025   1.96387
   A43        2.14615   0.00011   0.00040   0.00240   0.00280   2.14895
   A44        2.17342  -0.00030  -0.00015  -0.00291  -0.00306   2.17036
    D1        3.14131  -0.00001   0.00140   0.00353   0.00493  -3.13695
    D2       -0.01410   0.00005   0.00108   0.00681   0.00790  -0.00619
    D3       -0.00437   0.00001   0.00053   0.00308   0.00363  -0.00074
    D4        3.12341   0.00007   0.00020   0.00637   0.00660   3.13001
    D5       -3.12316  -0.00038   0.00078  -0.02993  -0.02905   3.13098
    D6        0.01015   0.00012  -0.00141   0.00489   0.00346   0.01361
    D7        0.02240  -0.00040   0.00163  -0.02950  -0.02777  -0.00537
    D8       -3.12747   0.00010  -0.00056   0.00533   0.00474  -3.12274
    D9       -3.10932  -0.00009  -0.00396  -0.03904  -0.04301   3.13085
   D10        1.12087   0.00000  -0.00418  -0.03758  -0.04176   1.07911
   D11       -1.05278  -0.00006  -0.00373  -0.03846  -0.04220  -1.09498
   D12        0.02849  -0.00007  -0.00477  -0.03946  -0.04423  -0.01574
   D13       -2.02450   0.00002  -0.00499  -0.03799  -0.04298  -2.06749
   D14        2.08503  -0.00004  -0.00454  -0.03888  -0.04342   2.04161
   D15       -0.11084   0.00055   0.00261   0.03994   0.04255  -0.06828
   D16        3.04346   0.00050   0.00290   0.03691   0.03981   3.08327
   D17        0.00523  -0.00013  -0.00011  -0.01064  -0.01076  -0.00553
   D18       -3.14145  -0.00002  -0.00034  -0.00075  -0.00109   3.14064
   D19        3.13392  -0.00008  -0.00042  -0.00758  -0.00799   3.12593
   D20       -0.01276   0.00003  -0.00064   0.00231   0.00168  -0.01108
   D21        3.13849  -0.00019   0.00048  -0.01346  -0.01299   3.12550
   D22        0.00115  -0.00022   0.00096  -0.01266  -0.01170  -0.01055
   D23       -0.01232   0.00035  -0.00196   0.02521   0.02333   0.01101
   D24        3.13353   0.00033  -0.00148   0.02602   0.02462  -3.12503
   D25        0.00612   0.00002  -0.00033   0.00263   0.00229   0.00842
   D26        3.13980   0.00016  -0.00047   0.00982   0.00936  -3.13403
   D27       -3.13045  -0.00008  -0.00011  -0.00713  -0.00724  -3.13769
   D28        0.00322   0.00006  -0.00025   0.00007  -0.00017   0.00305
   D29        1.05892  -0.00006   0.00000  -0.00732  -0.00732   1.05160
   D30       -1.04487  -0.00007   0.00020  -0.00660  -0.00640  -1.05126
   D31       -3.13472  -0.00005   0.00009  -0.00684  -0.00675  -3.14147
   D32       -2.08794   0.00005  -0.00023   0.00292   0.00269  -2.08525
   D33        2.09146   0.00005  -0.00003   0.00364   0.00361   2.09507
   D34        0.00161   0.00006  -0.00014   0.00340   0.00326   0.00487
   D35        0.01523  -0.00002   0.00058   0.00276   0.00334   0.01857
   D36       -3.13811  -0.00008   0.00027  -0.00414  -0.00388   3.14120
   D37       -3.13005   0.00001   0.00017   0.00207   0.00223  -3.12781
   D38       -0.00020  -0.00006  -0.00014  -0.00483  -0.00498  -0.00518
   D39       -0.00924   0.00017  -0.00017   0.00975   0.00959   0.00035
   D40        3.13920   0.00005  -0.00004   0.00352   0.00347  -3.14051
   D41        3.13565   0.00014   0.00020   0.01037   0.01059  -3.13694
   D42        0.00091   0.00002   0.00032   0.00414   0.00448   0.00539
   D43       -0.89161  -0.00017  -0.00142  -0.02310  -0.02452  -0.91612
   D44       -2.98188  -0.00015  -0.00138  -0.02264  -0.02403  -3.00591
   D45        1.20510  -0.00012  -0.00132  -0.02202  -0.02334   1.18177
   D46        2.26415  -0.00009  -0.00105  -0.01478  -0.01583   2.24832
   D47        0.17387  -0.00007  -0.00101  -0.01432  -0.01534   0.15853
   D48       -1.92233  -0.00004  -0.00095  -0.01370  -0.01465  -1.93698
   D49       -0.00058   0.00008  -0.00008   0.00418   0.00411   0.00353
   D50        3.13991   0.00003   0.00011   0.00289   0.00300  -3.14028
   D51        3.12913   0.00000  -0.00039  -0.00282  -0.00322   3.12591
   D52       -0.01357  -0.00004  -0.00020  -0.00411  -0.00432  -0.01790
   D53       -3.13556  -0.00010  -0.00023  -0.00825  -0.00852   3.13911
   D54       -0.00123   0.00002  -0.00036  -0.00165  -0.00203  -0.00326
   D55        0.00111  -0.00006   0.00027  -0.00161  -0.00134  -0.00023
   D56       -3.13936  -0.00002   0.00008  -0.00029  -0.00022  -3.13958
         Item               Value     Threshold  Converged?
 Maximum Force            0.001026     0.000450     NO 
 RMS     Force            0.000256     0.000300     YES
 Maximum Displacement     0.104068     0.001800     NO 
 RMS     Displacement     0.018540     0.001200     NO 
 Predicted change in Energy=-7.362087D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0       -1.808205    0.821749    0.084778
      2          6           0       -1.765927   -0.475000   -0.312986
      3          6           0       -0.617757    1.615299    0.415500
      4          6           0       -3.120631    1.509729    0.195900
      5          8           0       -2.875407   -1.159035   -0.609579
      6          7           0       -0.631550   -1.164367   -0.451868
      7          8           0       -0.736073    2.793241    0.759204
      8          6           0        0.569503    0.836066    0.240748
      9          7           0        1.910586    1.152048    0.410032
     10          6           0        0.562882   -0.491922   -0.173431
     11          6           0       -0.619133   -2.586668   -0.889104
     12          7           0        1.818771   -1.004704   -0.259789
     13          6           0        2.450731    2.447633    0.859464
     14          6           0        2.617241    0.021607    0.102201
     15          1           0       -2.921929    2.526004    0.537331
     16          1           0       -3.753472    1.019336    0.942368
     17          1           0       -3.611161    1.564328   -0.780417
     18          1           0       -3.746720   -0.733319   -0.483617
     19          1           0       -1.069963   -2.669403   -1.879259
     20          1           0       -1.180523   -3.193439   -0.176878
     21          1           0        0.425789   -2.896372   -0.916713
     22          1           0        2.043744    3.251375    0.244421
     23          1           0        3.536785    2.425055    0.758362
     24          1           0        2.181694    2.622960    1.902809
     25          1           0        3.693205   -0.030711    0.145640
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  N    0.000000
     2  C    1.357042   0.000000
     3  C    1.468423   2.493659   0.000000
     4  C    1.485977   2.456286   2.514706   0.000000
     5  O    2.354688   1.336718   3.720846   2.798435   0.000000
     6  N    2.370056   1.334664   2.911883   3.710246   2.249398
     7  O    2.343310   3.590487   1.232753   2.766014   4.697958
     8  C    2.382861   2.734913   1.430849   3.751390   4.070736
     9  N    3.747572   4.084947   2.570438   5.048459   5.411695
    10  C    2.722951   2.333048   2.486187   4.208478   3.529461
    11  C    3.738936   2.471070   4.399831   4.920894   2.684592
    12  N    4.075490   3.624014   3.641030   5.561270   4.709721
    13  C    4.624086   5.262758   3.210219   5.688590   6.598021
    14  C    4.497233   4.430707   3.619837   5.928446   5.663014
    15  H    2.085586   3.326470   2.480611   1.090354   3.859674
    16  H    2.135079   2.785550   3.235037   1.094618   2.815109
    17  H    2.133222   2.789667   3.223861   1.093981   2.826169
    18  H    2.549343   2.004840   4.014327   2.425901   0.977900
    19  H    4.073154   2.784417   4.881503   5.096731   2.674495
    20  H    4.072368   2.784085   4.877661   5.101252   2.683032
    21  H    4.451757   3.321317   4.818605   5.764437   3.743068
    22  H    4.556982   5.358187   3.128834   5.450363   6.661762
    23  H    5.620785   6.138148   4.246584   6.743543   7.472159
    24  H    4.740137   5.485510   3.326319   5.680447   6.796312
    25  H    5.567397   5.496349   4.622398   6.985975   6.707468
                    6          7          8          9         10
     6  N    0.000000
     7  O    4.140083   0.000000
     8  C    2.433923   2.409120   0.000000
     9  N    3.545576   3.133726   1.388166   0.000000
    10  C    1.398706   3.653682   1.391093   2.204399   0.000000
    11  C    1.488042   5.627967   3.795330   4.697365   2.509444
    12  N    2.463018   4.689346   2.280273   2.260237   1.359287
    13  C    4.926113   3.207057   2.553228   1.473867   3.643051
    14  C    3.502595   4.399809   2.208115   1.368217   2.135433
    15  H    4.454569   2.213280   3.890237   5.025650   4.664436
    16  H    4.056951   3.504994   4.383374   5.690566   4.707422
    17  H    4.053616   3.485225   4.364756   5.663641   4.692465
    18  H    3.145011   4.800545   4.649458   6.029787   4.327489
    19  H    2.120090   6.075644   4.412550   5.359852   3.212080
    20  H    2.119935   6.075699   4.412926   5.364949   3.215224
    21  H    2.081799   6.044032   3.910430   4.511605   2.520445
    22  H    5.209683   2.863960   2.829685   2.110054   4.047199
    23  H    5.632373   4.288691   3.405521   2.094374   4.268617
    24  H    5.272826   3.138502   2.924824   2.113165   4.078458
    25  H    4.510621   5.288636   3.243125   2.155586   3.180164
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.973554   0.000000
    13  C    6.150263   3.683847   0.000000
    14  C    4.273161   1.349780   2.546914   0.000000
    15  H    5.785931   5.964523   5.382879   6.094567   0.000000
    16  H    5.116799   6.049117   6.367027   6.502870   1.767927
    17  H    5.118086   6.029523   6.341606   6.477036   1.770966
    18  H    3.658021   5.576598   7.094415   6.435301   3.513659
    19  H    1.091100   3.706574   6.788221   4.976263   6.021788
    20  H    1.091144   3.713919   6.788350   4.983715   6.021180
    21  H    1.090203   2.439335   5.984445   3.788832   6.536330
    22  H    6.516021   4.291742   1.090834   3.283371   5.026914
    23  H    6.715889   3.968810   1.090983   2.655686   6.463283
    24  H    6.540614   4.238926   1.091645   3.193576   5.284023
    25  H    5.118581   2.150939   2.862773   1.078111   7.102831
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.812528   0.000000
    18  H    2.259486   2.320700   0.000000
    19  H    5.363729   5.058618   3.586260   0.000000
    20  H    5.061645   5.376673   3.568144   1.784640   0.000000
    21  H    6.021227   6.017756   4.719767   1.793121   1.793277
    22  H    6.251147   5.989521   7.066633   7.018604   7.218657
    23  H    7.426826   7.362188   8.035377   7.357491   7.395616
    24  H    6.222560   6.471288   7.218430   7.272305   7.032787
    25  H    7.562431   7.533624   7.499474   5.809534   5.818942
                   21         22         23         24         25
    21  H    0.000000
    22  H    6.462260   0.000000
    23  H    6.387625   1.782165   0.000000
    24  H    6.441734   1.778816   1.784712   0.000000
    25  H    4.473993   3.674583   2.535879   3.523390   0.000000
 Stoichiometry    C8H11N4O2(1+)
 Framework group  C1[X(C8H11N4O2)]
 Deg. of freedom    69
 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          7           0       -1.242843    1.094919    0.004114
      2          6           0       -1.753284   -0.162464    0.004089
      3          6           0        0.194698    1.394330    0.013798
      4          6           0       -2.166623    2.258733   -0.013099
      5          8           0       -3.070465   -0.389719   -0.010197
      6          7           0       -0.997306   -1.262383    0.006008
      7          8           0        0.582402    2.564468    0.001855
      8          6           0        0.959462    0.185041    0.004774
      9          7           0        2.329715   -0.036885   -0.007983
     10          6           0        0.389989   -1.084143    0.001251
     11          6           0       -1.588324   -2.628020    0.007119
     12          7           0        1.331350   -2.064676   -0.006093
     13          6           0        3.380202    0.996823    0.006421
     14          6           0        2.502767   -1.394110   -0.011416
     15          1           0       -1.549871    3.157780    0.001219
     16          1           0       -2.797285    2.266407    0.881548
     17          1           0       -2.762337    2.264536   -0.930642
     18          1           0       -3.686262    0.368455    0.037287
     19          1           0       -2.201075   -2.762647   -0.885580
     20          1           0       -2.202795   -2.760175    0.899058
     21          1           0       -0.754140   -3.329930    0.008765
     22          1           0        3.200572    1.717787   -0.792242
     23          1           0        4.345651    0.513114   -0.149073
     24          1           0        3.379409    1.517043    0.966140
     25          1           0        3.472895   -1.864330   -0.019688
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0421745      0.6814412      0.4153276
 Standard basis: SDD (6D, 10F)
 There are   162 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   162 basis functions,   380 primitive gaussians,   162 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       938.2661624045 Hartrees.
 NAtoms=   25 NActive=   25 NUniq=   25 SFac= 7.50D-01 NAtFMM=   80 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    5671 NPrTT=   29247 LenC2=    5336 LenP2D=   18439.
 LDataN:  DoStor=T MaxTD1= 2 Len=   12
 NBasis=   162 RedAO= T  NBF=   162
 NBsUse=   162 1.00D-06 NBFU=   162
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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)
       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)
 Harris functional with IExCor= 1009 diagonalized for initial guess.
 ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 1.18D+03 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor= 1009 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within  64 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) =  -680.336397947     A.U. after   14 cycles
             Convg  =    0.5934D-08             -V/T =  2.0048
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    5671 NPrTT=   29247 LenC2=    5336 LenP2D=   18439.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 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        7           0.000184421   -0.000287813    0.000949899
      2        6           0.001354309    0.000334867   -0.000191999
      3        6          -0.000825854    0.000609661   -0.003287415
      4        6           0.000155168    0.000406184    0.000472641
      5        8          -0.000778255   -0.001242896    0.000245913
      6        7           0.001378064    0.001128813    0.000312307
      7        8          -0.000092892   -0.000155881    0.001288261
      8        6           0.001377561    0.000243072    0.000686329
      9        7          -0.000515161   -0.000066389    0.000581261
     10        6          -0.000462251   -0.001500719    0.000201294
     11        6          -0.000358937   -0.000238324   -0.000140027
     12        7          -0.000553542    0.000569303   -0.000216818
     13        6          -0.000074969    0.000233474    0.000123486
     14        6          -0.000485383   -0.000458294   -0.000428855
     15        1           0.000226323   -0.000301829   -0.000285213
     16        1           0.000159693    0.000187192   -0.000172950
     17        1          -0.000019653   -0.000004437    0.000196924
     18        1          -0.000537263    0.000310628   -0.000341244
     19        1           0.000183867   -0.000010788    0.000278748
     20        1           0.000229910    0.000155551   -0.000229278
     21        1          -0.000239465    0.000131653    0.000026297
     22        1           0.000136715   -0.000191083    0.000125537
     23        1          -0.000255286   -0.000028495    0.000155465
     24        1           0.000044860    0.000082674   -0.000334693
     25        1          -0.000231981    0.000093878   -0.000015869
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003287415 RMS     0.000643902

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.001590586 RMS     0.000357645
 Search for a local minimum.
 Step number   6 out of a maximum of  136
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points    2    3    4    5    6
 DE= -1.73D-05 DEPred=-7.36D-05 R= 2.34D-01
 Trust test= 2.34D-01 RLast= 1.46D-01 DXMaxT set to 8.49D-01
     Eigenvalues ---    0.00212   0.00230   0.00639   0.01107   0.01160
     Eigenvalues ---    0.01268   0.01446   0.01658   0.01686   0.01818
     Eigenvalues ---    0.01892   0.02063   0.02180   0.02277   0.02373
     Eigenvalues ---    0.03482   0.06966   0.07267   0.07535   0.07553
     Eigenvalues ---    0.07557   0.07676   0.15366   0.15890   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16009
     Eigenvalues ---    0.16050   0.16085   0.16529   0.21365   0.24069
     Eigenvalues ---    0.24239   0.24996   0.24999   0.25000   0.25070
     Eigenvalues ---    0.25116   0.27010   0.29769   0.30656   0.30881
     Eigenvalues ---    0.32236   0.32244   0.32246   0.32251   0.32274
     Eigenvalues ---    0.32293   0.32370   0.32420   0.32938   0.34246
     Eigenvalues ---    0.35590   0.36508   0.37346   0.37958   0.42656
     Eigenvalues ---    0.45892   0.47386   0.53029   0.53443   0.54496
     Eigenvalues ---    0.55535   0.62055   0.63585   0.692161000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     6    5    4
 RFO step:  Lambda=-3.47289887D-05.
 DIIS coeffs:      0.54143      0.64962     -0.19105
 Iteration  1 RMS(Cart)=  0.00834039 RMS(Int)=  0.00005872
 Iteration  2 RMS(Cart)=  0.00008781 RMS(Int)=  0.00001463
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001463
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.56444   0.00025   0.00054  -0.00093  -0.00039   2.56405
    R2        2.77492  -0.00078  -0.00140   0.00296   0.00156   2.77647
    R3        2.80809  -0.00031   0.00076  -0.00162  -0.00086   2.80723
    R4        2.52603   0.00159  -0.00002   0.00051   0.00049   2.52652
    R5        2.52215  -0.00014  -0.00135   0.00202   0.00067   2.52282
    R6        2.32957   0.00022   0.00043  -0.00081  -0.00038   2.32918
    R7        2.70391   0.00008   0.00063  -0.00125  -0.00062   2.70329
    R8        2.06047  -0.00033  -0.00010  -0.00006  -0.00016   2.06031
    R9        2.06853  -0.00029  -0.00019   0.00009  -0.00010   2.06843
   R10        2.06732  -0.00017  -0.00029   0.00035   0.00006   2.06739
   R11        1.84796   0.00057   0.00022  -0.00019   0.00003   1.84800
   R12        2.64317  -0.00134  -0.00001  -0.00030  -0.00031   2.64286
   R13        2.81199  -0.00002   0.00036  -0.00078  -0.00042   2.81157
   R14        2.62325  -0.00101  -0.00051   0.00097   0.00046   2.62372
   R15        2.62879   0.00029  -0.00008   0.00017   0.00009   2.62887
   R16        2.78520   0.00005   0.00025  -0.00044  -0.00019   2.78502
   R17        2.58556   0.00006   0.00090  -0.00192  -0.00102   2.58454
   R18        2.56868  -0.00097   0.00013  -0.00083  -0.00070   2.56798
   R19        2.06188  -0.00033  -0.00020   0.00013  -0.00008   2.06181
   R20        2.06196  -0.00035  -0.00018   0.00006  -0.00012   2.06184
   R21        2.06018  -0.00027  -0.00016   0.00006  -0.00010   2.06009
   R22        2.55071  -0.00034  -0.00027   0.00069   0.00042   2.55114
   R23        2.06138  -0.00026  -0.00016   0.00008  -0.00007   2.06131
   R24        2.06166  -0.00027  -0.00016   0.00008  -0.00009   2.06157
   R25        2.06291  -0.00032  -0.00012  -0.00005  -0.00016   2.06275
   R26        2.03733  -0.00024  -0.00012   0.00006  -0.00006   2.03727
    A1        2.16176   0.00012   0.00019  -0.00012   0.00005   2.16180
    A2        2.08501   0.00104  -0.00054   0.00188   0.00135   2.08636
    A3        2.03641  -0.00116   0.00035  -0.00176  -0.00140   2.03501
    A4        2.12724   0.00030   0.00045  -0.00026   0.00019   2.12743
    A5        2.15381  -0.00034   0.00005  -0.00026  -0.00022   2.15359
    A6        2.00209   0.00003  -0.00052   0.00058   0.00006   2.00215
    A7        2.09598  -0.00001   0.00157  -0.00269  -0.00112   2.09485
    A8        1.92930   0.00005   0.00030  -0.00074  -0.00048   1.92883
    A9        2.25760  -0.00001  -0.00173   0.00364   0.00190   2.25950
   A10        1.86919  -0.00047   0.00087  -0.00207  -0.00120   1.86800
   A11        1.93285   0.00012   0.00007   0.00017   0.00024   1.93309
   A12        1.93092   0.00018  -0.00076   0.00172   0.00096   1.93188
   A13        1.88534   0.00017   0.00036  -0.00037  -0.00001   1.88533
   A14        1.89089   0.00004  -0.00004  -0.00042  -0.00045   1.89044
   A15        1.95166  -0.00006  -0.00041   0.00076   0.00034   1.95201
   A16        2.08080   0.00018  -0.00043   0.00123   0.00080   2.08160
   A17        2.04516   0.00035  -0.00017   0.00051   0.00034   2.04550
   A18        2.13100  -0.00029  -0.00020   0.00013  -0.00006   2.13094
   A19        2.10702  -0.00005   0.00037  -0.00065  -0.00027   2.10675
   A20        2.29529   0.00004   0.00012  -0.00047  -0.00034   2.29496
   A21        2.15592  -0.00027  -0.00090   0.00168   0.00077   2.15669
   A22        1.83196   0.00023   0.00078  -0.00120  -0.00043   1.83153
   A23        2.20350  -0.00007   0.00055  -0.00122  -0.00066   2.20284
   A24        1.85819  -0.00035  -0.00018   0.00002  -0.00017   1.85803
   A25        2.22132   0.00042  -0.00033   0.00119   0.00086   2.22218
   A26        2.12033   0.00010   0.00058  -0.00094  -0.00037   2.11996
   A27        2.20804  -0.00007   0.00027  -0.00056  -0.00027   2.20777
   A28        1.95481  -0.00003  -0.00086   0.00150   0.00064   1.95545
   A29        1.91312   0.00008  -0.00021   0.00059   0.00038   1.91350
   A30        1.91286   0.00008  -0.00017   0.00054   0.00037   1.91323
   A31        1.86186  -0.00014  -0.00037   0.00040   0.00004   1.86189
   A32        1.91516  -0.00001   0.00023  -0.00040  -0.00018   1.91498
   A33        1.92997  -0.00001   0.00020  -0.00046  -0.00026   1.92971
   A34        1.93017  -0.00001   0.00030  -0.00062  -0.00032   1.92984
   A35        1.81592  -0.00012   0.00085  -0.00153  -0.00069   1.81524
   A36        1.91668  -0.00001  -0.00029   0.00050   0.00020   1.91688
   A37        1.89481   0.00001  -0.00002   0.00009   0.00007   1.89488
   A38        1.92016   0.00014   0.00022  -0.00022   0.00000   1.92016
   A39        1.91177   0.00002   0.00028  -0.00044  -0.00016   1.91162
   A40        1.90561  -0.00008  -0.00025   0.00034   0.00009   1.90570
   A41        1.91477  -0.00007   0.00007  -0.00028  -0.00021   1.91456
   A42        1.96387   0.00028  -0.00059   0.00124   0.00065   1.96452
   A43        2.14895  -0.00022  -0.00054   0.00098   0.00044   2.14939
   A44        2.17036  -0.00006   0.00113  -0.00223  -0.00109   2.16927
    D1       -3.13695   0.00010   0.00034   0.00260   0.00294  -3.13401
    D2       -0.00619   0.00021  -0.00162   0.00931   0.00767   0.00148
    D3       -0.00074   0.00009  -0.00069   0.00314   0.00245   0.00171
    D4        3.13001   0.00020  -0.00265   0.00985   0.00719   3.13720
    D5        3.13098   0.00056   0.01478  -0.00308   0.01162  -3.14059
    D6        0.01361  -0.00050  -0.00421  -0.01118  -0.01537  -0.00176
    D7       -0.00537   0.00056   0.01577  -0.00361   0.01208   0.00672
    D8       -3.12274  -0.00050  -0.00322  -0.01172  -0.01490  -3.13764
    D9        3.13085   0.00014   0.01237  -0.00794   0.00444   3.13529
   D10        1.07911   0.00014   0.01139  -0.00637   0.00502   1.08413
   D11       -1.09498   0.00001   0.01242  -0.00871   0.00372  -1.09126
   D12       -0.01574   0.00014   0.01142  -0.00743   0.00399  -0.01175
   D13       -2.06749   0.00014   0.01044  -0.00586   0.00457  -2.06291
   D14        2.04161   0.00000   0.01148  -0.00820   0.00327   2.04488
   D15       -0.06828   0.00038  -0.01468   0.03724   0.02256  -0.04573
   D16        3.08327   0.00028  -0.01287   0.03107   0.01821   3.10148
   D17       -0.00553   0.00016   0.00472  -0.00094   0.00379  -0.00174
   D18        3.14064   0.00005  -0.00013   0.00094   0.00081   3.14145
   D19        3.12593   0.00026   0.00289   0.00533   0.00822   3.13415
   D20       -0.01108   0.00015  -0.00196   0.00721   0.00524  -0.00584
   D21        3.12550   0.00060   0.00686   0.00834   0.01521   3.14070
   D22       -0.01055   0.00048   0.00714   0.00604   0.01319   0.00264
   D23        0.01101  -0.00060  -0.01433  -0.00061  -0.01500  -0.00399
   D24       -3.12503  -0.00071  -0.01404  -0.00291  -0.01702   3.14113
   D25        0.00842  -0.00018  -0.00166  -0.00416  -0.00583   0.00259
   D26       -3.13403  -0.00012  -0.00517   0.00202  -0.00316  -3.13718
   D27       -3.13769  -0.00007   0.00312  -0.00601  -0.00289  -3.14058
   D28        0.00305  -0.00002  -0.00039   0.00018  -0.00022   0.00283
   D29        1.05160   0.00010   0.00335  -0.00228   0.00108   1.05267
   D30       -1.05126   0.00001   0.00331  -0.00248   0.00083  -1.05044
   D31       -3.14147   0.00006   0.00327  -0.00227   0.00099  -3.14047
   D32       -2.08525  -0.00001  -0.00167  -0.00034  -0.00201  -2.08726
   D33        2.09507  -0.00010  -0.00171  -0.00055  -0.00226   2.09282
   D34        0.00487  -0.00005  -0.00175  -0.00033  -0.00209   0.00278
   D35        0.01857   0.00005  -0.00046   0.00253   0.00206   0.02063
   D36        3.14120   0.00016   0.00227   0.00146   0.00373  -3.13825
   D37       -3.12781   0.00015  -0.00071   0.00452   0.00381  -3.12400
   D38       -0.00518   0.00026   0.00202   0.00345   0.00548   0.00030
   D39        0.00035  -0.00018  -0.00471   0.00110  -0.00362  -0.00327
   D40       -3.14051  -0.00023  -0.00167  -0.00426  -0.00594   3.13674
   D41       -3.13694  -0.00027  -0.00449  -0.00068  -0.00519   3.14106
   D42        0.00539  -0.00031  -0.00145  -0.00604  -0.00750  -0.00212
   D43       -0.91612  -0.00001   0.00861  -0.01868  -0.01007  -0.92619
   D44       -3.00591  -0.00003   0.00845  -0.01849  -0.01004  -3.01594
   D45        1.18177  -0.00003   0.00825  -0.01808  -0.00983   1.17194
   D46        2.24832  -0.00014   0.00531  -0.01737  -0.01206   2.23625
   D47        0.15853  -0.00016   0.00515  -0.01719  -0.01203   0.14650
   D48       -1.93698  -0.00016   0.00495  -0.01677  -0.01182  -1.94880
   D49        0.00353  -0.00013  -0.00204   0.00013  -0.00192   0.00161
   D50       -3.14028  -0.00012  -0.00117  -0.00176  -0.00294   3.13997
   D51        3.12591  -0.00002   0.00075  -0.00099  -0.00025   3.12567
   D52       -0.01790  -0.00001   0.00161  -0.00288  -0.00127  -0.01916
   D53        3.13911   0.00019   0.00347   0.00033   0.00382  -3.14025
   D54       -0.00326   0.00024   0.00025   0.00602   0.00628   0.00302
   D55       -0.00023  -0.00006   0.00112  -0.00371  -0.00259  -0.00282
   D56       -3.13958  -0.00007   0.00024  -0.00180  -0.00156  -3.14114
         Item               Value     Threshold  Converged?
 Maximum Force            0.001591     0.000450     NO 
 RMS     Force            0.000358     0.000300     NO 
 Maximum Displacement     0.036864     0.001800     NO 
 RMS     Displacement     0.008346     0.001200     NO 
 Predicted change in Energy=-6.267639D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0       -1.808244    0.822632    0.079826
      2          6           0       -1.765993   -0.474747   -0.315174
      3          6           0       -0.616361    1.621028    0.397096
      4          6           0       -3.120201    1.508616    0.202170
      5          8           0       -2.876140   -1.162163   -0.602471
      6          7           0       -0.630994   -1.163510   -0.455374
      7          8           0       -0.736996    2.795561    0.750795
      8          6           0        0.569718    0.838501    0.232018
      9          7           0        1.910586    1.151861    0.409676
     10          6           0        0.563300   -0.491146   -0.176962
     11          6           0       -0.618308   -2.586234   -0.890457
     12          7           0        1.818590   -1.004733   -0.261405
     13          6           0        2.449581    2.446734    0.862205
     14          6           0        2.616519    0.020885    0.104556
     15          1           0       -2.918191    2.527035    0.534896
     16          1           0       -3.743142    1.022251    0.959446
     17          1           0       -3.622851    1.557365   -0.768311
     18          1           0       -3.747253   -0.732304   -0.489756
     19          1           0       -1.070025   -2.671068   -1.879986
     20          1           0       -1.178341   -3.192565   -0.176885
     21          1           0        0.426685   -2.895448   -0.918768
     22          1           0        2.055825    3.249927    0.237968
     23          1           0        3.536900    2.419004    0.777870
     24          1           0        2.165609    2.627308    1.900594
     25          1           0        3.692208   -0.033296    0.151547
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  N    0.000000
     2  C    1.356836   0.000000
     3  C    1.469246   2.494245   0.000000
     4  C    1.485521   2.456675   2.513930   0.000000
     5  O    2.354855   1.336976   3.721813   2.800013   0.000000
     6  N    2.370045   1.335018   2.912142   3.710629   2.249960
     7  O    2.343122   3.590270   1.232551   2.763490   4.697962
     8  C    2.382880   2.734884   1.430518   3.750392   4.070991
     9  N    3.747918   4.085156   2.570163   5.047688   5.412199
    10  C    2.723265   2.333448   2.486448   4.208440   3.530024
    11  C    3.738684   2.471134   4.399869   4.921493   2.684906
    12  N    4.075491   3.623950   3.641049   5.560888   4.709735
    13  C    4.623732   5.262351   3.209068   5.686667   6.597933
    14  C    4.496881   4.430377   3.619054   5.927295   5.662932
    15  H    2.084241   3.325789   2.477551   1.090271   3.860771
    16  H    2.134809   2.788329   3.232883   1.094565   2.821868
    17  H    2.133534   2.789755   3.225090   1.094015   2.825051
    18  H    2.549903   2.005544   4.015864   2.427690   0.977917
    19  H    4.073299   2.785109   4.879857   5.099838   2.677852
    20  H    4.072405   2.784060   4.880159   5.100549   2.680704
    21  H    4.451541   3.321439   4.818507   5.764780   3.743391
    22  H    4.565939   5.365209   3.133562   5.461198   6.670619
    23  H    5.621942   6.139155   4.246332   6.743680   7.473767
    24  H    4.729012   5.476301   3.318503   5.663558   6.785621
    25  H    5.567111   5.495877   4.621780   6.984910   6.707166
                    6          7          8          9         10
     6  N    0.000000
     7  O    4.140087   0.000000
     8  C    2.433571   2.409712   0.000000
     9  N    3.545262   3.134933   1.388411   0.000000
    10  C    1.398543   3.654305   1.391140   2.204268   0.000000
    11  C    1.487817   5.627744   3.794755   4.696702   2.508917
    12  N    2.462376   4.690182   2.280496   2.260467   1.358917
    13  C    4.925426   3.207549   2.552927   1.473768   3.642673
    14  C    3.501807   4.400286   2.207745   1.367679   2.134745
    15  H    4.453316   2.208241   3.886951   5.022338   4.662289
    16  H    4.057675   3.496437   4.377633   5.681874   4.703960
    17  H    4.056143   3.488405   4.369789   5.671950   4.697866
    18  H    3.146139   4.800671   4.650229   6.030772   4.328610
    19  H    2.120141   6.075849   4.412073   5.361099   3.212491
    20  H    2.119954   6.075609   4.412754   5.362794   3.214183
    21  H    2.081593   6.043938   3.909878   4.510813   2.519843
    22  H    5.213267   2.875638   2.832583   2.110085   4.049127
    23  H    5.632641   4.290538   3.405894   2.094305   4.268838
    24  H    5.267055   3.126573   2.920761   2.113011   4.075339
    25  H    4.509524   5.289554   3.242908   2.155320   3.179247
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.972427   0.000000
    13  C    6.149352   3.684193   0.000000
    14  C    4.272145   1.350004   2.546889   0.000000
    15  H    5.785033   5.961927   5.378342   6.090894   0.000000
    16  H    5.119364   6.044171   6.355189   6.494525   1.767812
    17  H    5.119727   6.035775   6.350117   6.484782   1.770636
    18  H    3.658950   5.577183   7.094705   6.435689   3.515757
    19  H    1.091060   3.706827   6.789634   4.977512   6.022262
    20  H    1.091081   3.711515   6.785515   4.980605   6.020592
    21  H    1.090150   2.438099   5.983551   3.787818   6.534880
    22  H    6.518060   4.290430   1.090796   3.280075   5.035035
    23  H    6.715763   3.969214   1.090937   2.655453   6.460566
    24  H    6.536144   4.241036   1.091558   3.197266   5.264998
    25  H    5.117012   2.150503   2.863513   1.078077   7.099269
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.812722   0.000000
    18  H    2.275668   2.309904   0.000000
    19  H    5.371083   5.062844   3.585958   0.000000
    20  H    5.063015   5.374686   3.570726   1.784444   0.000000
    21  H    6.021920   6.020708   4.720700   1.792882   1.792980
    22  H    6.253886   6.010385   7.075554   7.022453   7.220639
    23  H    7.415046   7.375305   8.037195   7.361847   7.391533
    24  H    6.194780   6.463288   7.208516   7.268761   7.026296
    25  H    7.553232   7.542309   7.499698   5.810665   5.814730
                   21         22         23         24         25
    21  H    0.000000
    22  H    6.462026   0.000000
    23  H    6.387129   1.781996   0.000000
    24  H    6.439992   1.778773   1.784472   0.000000
    25  H    4.472262   3.669438   2.535780   3.531074   0.000000
 Stoichiometry    C8H11N4O2(1+)
 Framework group  C1[X(C8H11N4O2)]
 Deg. of freedom    69
 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          7           0       -1.243127    1.094690    0.001100
      2          6           0       -1.753441   -0.162521    0.002908
      3          6           0        0.195225    1.394376   -0.002760
      4          6           0       -2.165197    2.259390   -0.004532
      5          8           0       -3.070897   -0.390096   -0.002179
      6          7           0       -0.996978   -1.262538    0.003006
      7          8           0        0.581356    2.564883   -0.003143
      8          6           0        0.959270    0.184990   -0.001930
      9          7           0        2.329784   -0.037193   -0.005463
     10          6           0        0.390171   -1.084417   -0.001040
     11          6           0       -1.587635   -2.628085    0.005188
     12          7           0        1.330949   -2.065010   -0.006482
     13          6           0        3.379558    0.997030    0.013256
     14          6           0        2.502349   -1.393941   -0.006868
     15          1           0       -1.546071    3.156797    0.001467
     16          1           0       -2.783856    2.268766    0.898378
     17          1           0       -2.772746    2.266978   -0.914309
     18          1           0       -3.687218    0.368406    0.031640
     19          1           0       -2.201493   -2.763458   -0.886588
     20          1           0       -2.200865   -2.760573    0.897854
     21          1           0       -0.753376   -3.329826    0.005943
     22          1           0        3.210613    1.710406   -0.794449
     23          1           0        4.347166    0.512416   -0.124688
     24          1           0        3.365852    1.526102    0.967926
     25          1           0        3.472115   -1.864883   -0.011059
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0419120      0.6816388      0.4153542
 Standard basis: SDD (6D, 10F)
 There are   162 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   162 basis functions,   380 primitive gaussians,   162 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       938.2875547393 Hartrees.
 NAtoms=   25 NActive=   25 NUniq=   25 SFac= 7.50D-01 NAtFMM=   80 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    5671 NPrTT=   29247 LenC2=    5336 LenP2D=   18439.
 LDataN:  DoStor=T MaxTD1= 2 Len=   12
 NBasis=   162 RedAO= T  NBF=   162
 NBsUse=   162 1.00D-06 NBFU=   162
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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)
       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)
 Harris functional with IExCor= 1009 diagonalized for initial guess.
 ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 1.18D+03 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor= 1009 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within  64 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) =  -680.336454710     A.U. after   14 cycles
             Convg  =    0.5785D-08             -V/T =  2.0048
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    5671 NPrTT=   29247 LenC2=    5336 LenP2D=   18439.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 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        7           0.000641395    0.000096595   -0.000034248
      2        6           0.001270674    0.000151128   -0.000127917
      3        6          -0.001501527   -0.000947983    0.000291141
      4        6          -0.000028774    0.000441424    0.000476525
      5        8          -0.000445766   -0.001153080    0.000106120
      6        7           0.000983061    0.001184184    0.000238349
      7        8           0.000307110    0.000470743   -0.000063758
      8        6           0.001727782    0.000463099    0.000392853
      9        7          -0.000824848    0.000215136    0.000073839
     10        6          -0.000911556   -0.001160782   -0.000698134
     11        6          -0.000356764   -0.000368742   -0.000155865
     12        7          -0.000399856    0.000596764    0.000531895
     13        6           0.000067780    0.000257965    0.000052904
     14        6          -0.000028086   -0.000781556   -0.000605648
     15        1           0.000092973   -0.000229117   -0.000263979
     16        1           0.000159790    0.000075055   -0.000267029
     17        1          -0.000021429    0.000011645    0.000176191
     18        1          -0.000502356    0.000356616   -0.000206051
     19        1           0.000157618    0.000022497    0.000250903
     20        1           0.000191131    0.000157721   -0.000188142
     21        1          -0.000200716    0.000127253    0.000021755
     22        1           0.000036488   -0.000147068    0.000120954
     23        1          -0.000224384   -0.000029154    0.000126215
     24        1           0.000011628    0.000050269   -0.000320029
     25        1          -0.000201369    0.000139388    0.000071156
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001727782 RMS     0.000517894

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.001218428 RMS     0.000273580
 Search for a local minimum.
 Step number   7 out of a maximum of  136
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points    2    3    4    5    6
                                                      7
 DE= -5.68D-05 DEPred=-6.27D-05 R= 9.06D-01
 SS=  1.41D+00  RLast= 6.27D-02 DXNew= 1.4270D+00 1.8818D-01
 Trust test= 9.06D-01 RLast= 6.27D-02 DXMaxT set to 8.49D-01
     Eigenvalues ---    0.00230   0.00248   0.00507   0.01104   0.01163
     Eigenvalues ---    0.01262   0.01434   0.01651   0.01687   0.01824
     Eigenvalues ---    0.01894   0.02058   0.02235   0.02295   0.02380
     Eigenvalues ---    0.04810   0.06976   0.07261   0.07541   0.07554
     Eigenvalues ---    0.07579   0.07677   0.15383   0.15892   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16004   0.16040
     Eigenvalues ---    0.16058   0.16097   0.16531   0.21843   0.24045
     Eigenvalues ---    0.24530   0.24998   0.25000   0.25003   0.25088
     Eigenvalues ---    0.25798   0.27061   0.29781   0.30668   0.31182
     Eigenvalues ---    0.32235   0.32243   0.32250   0.32253   0.32290
     Eigenvalues ---    0.32295   0.32373   0.32419   0.32867   0.34235
     Eigenvalues ---    0.35647   0.36628   0.37623   0.38257   0.42680
     Eigenvalues ---    0.46660   0.48058   0.53249   0.53413   0.53922
     Eigenvalues ---    0.55409   0.62284   0.63791   0.690091000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     7    6    5    4
 RFO step:  Lambda=-1.43250272D-05.
 DIIS coeffs:      1.04022     -0.03101     -0.09123      0.08202
 Iteration  1 RMS(Cart)=  0.00605723 RMS(Int)=  0.00003525
 Iteration  2 RMS(Cart)=  0.00003821 RMS(Int)=  0.00000183
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000183
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.56405   0.00022   0.00021  -0.00050  -0.00029   2.56376
    R2        2.77647  -0.00084  -0.00056   0.00040  -0.00016   2.77631
    R3        2.80723  -0.00003  -0.00011   0.00012   0.00000   2.80723
    R4        2.52652   0.00122   0.00052   0.00096   0.00149   2.52801
    R5        2.52282  -0.00046   0.00033  -0.00083  -0.00050   2.52232
    R6        2.32918   0.00040   0.00020   0.00068   0.00089   2.33007
    R7        2.70329   0.00011   0.00030  -0.00058  -0.00028   2.70300
    R8        2.06031  -0.00028  -0.00014  -0.00027  -0.00041   2.05990
    R9        2.06843  -0.00031  -0.00011  -0.00046  -0.00057   2.06785
   R10        2.06739  -0.00014  -0.00007  -0.00005  -0.00012   2.06727
   R11        1.84800   0.00058   0.00014   0.00053   0.00068   1.84867
   R12        2.64286  -0.00122  -0.00028  -0.00165  -0.00193   2.64093
   R13        2.81157   0.00008   0.00007   0.00008   0.00015   2.81171
   R14        2.62372  -0.00103  -0.00037  -0.00069  -0.00105   2.62266
   R15        2.62887   0.00026   0.00008   0.00056   0.00064   2.62951
   R16        2.78502   0.00007   0.00007  -0.00022  -0.00015   2.78487
   R17        2.58454   0.00032   0.00017  -0.00025  -0.00008   2.58446
   R18        2.56798  -0.00064  -0.00033  -0.00030  -0.00064   2.56735
   R19        2.06181  -0.00030  -0.00016  -0.00026  -0.00042   2.06139
   R20        2.06184  -0.00031  -0.00016  -0.00029  -0.00046   2.06139
   R21        2.06009  -0.00023  -0.00011  -0.00020  -0.00031   2.05977
   R22        2.55114  -0.00035  -0.00017  -0.00012  -0.00029   2.55085
   R23        2.06131  -0.00019  -0.00012  -0.00005  -0.00017   2.06113
   R24        2.06157  -0.00023  -0.00012  -0.00018  -0.00031   2.06127
   R25        2.06275  -0.00030  -0.00013  -0.00038  -0.00051   2.06223
   R26        2.03727  -0.00020  -0.00011  -0.00014  -0.00025   2.03702
    A1        2.16180   0.00006   0.00017  -0.00054  -0.00036   2.16144
    A2        2.08636   0.00064   0.00059   0.00123   0.00182   2.08817
    A3        2.03501  -0.00070  -0.00076  -0.00068  -0.00145   2.03357
    A4        2.12743   0.00025   0.00006   0.00050   0.00056   2.12798
    A5        2.15359  -0.00018  -0.00029   0.00012  -0.00017   2.15342
    A6        2.00215  -0.00008   0.00024  -0.00061  -0.00037   2.00178
    A7        2.09485   0.00036   0.00001   0.00062   0.00063   2.09548
    A8        1.92883   0.00007   0.00009   0.00035   0.00044   1.92927
    A9        2.25950  -0.00042  -0.00009  -0.00098  -0.00107   2.25843
   A10        1.86800  -0.00021  -0.00059   0.00030  -0.00029   1.86770
   A11        1.93309   0.00000   0.00021  -0.00046  -0.00025   1.93284
   A12        1.93188   0.00014   0.00018   0.00051   0.00069   1.93258
   A13        1.88533   0.00017   0.00002   0.00130   0.00132   1.88665
   A14        1.89044  -0.00003   0.00004  -0.00096  -0.00092   1.88951
   A15        1.95201  -0.00007   0.00010  -0.00064  -0.00054   1.95147
   A16        2.08160  -0.00001   0.00033  -0.00132  -0.00099   2.08061
   A17        2.04550   0.00024   0.00014   0.00052   0.00067   2.04617
   A18        2.13094  -0.00032   0.00001  -0.00113  -0.00112   2.12982
   A19        2.10675   0.00007  -0.00015   0.00061   0.00045   2.10720
   A20        2.29496   0.00001   0.00003   0.00011   0.00014   2.29510
   A21        2.15669  -0.00036  -0.00014  -0.00052  -0.00066   2.15603
   A22        1.83153   0.00035   0.00011   0.00040   0.00051   1.83204
   A23        2.20284  -0.00012   0.00009  -0.00122  -0.00114   2.20170
   A24        1.85803  -0.00025  -0.00026   0.00016  -0.00009   1.85793
   A25        2.22218   0.00037   0.00017   0.00107   0.00124   2.22341
   A26        2.11996   0.00017   0.00002   0.00006   0.00008   2.12004
   A27        2.20777   0.00008  -0.00010   0.00082   0.00072   2.20849
   A28        1.95545  -0.00025   0.00008  -0.00088  -0.00080   1.95465
   A29        1.91350   0.00003   0.00006   0.00019   0.00025   1.91376
   A30        1.91323   0.00004   0.00005   0.00026   0.00031   1.91354
   A31        1.86189  -0.00012  -0.00020   0.00005  -0.00015   1.86174
   A32        1.91498   0.00002   0.00008   0.00014   0.00021   1.91519
   A33        1.92971   0.00001   0.00001  -0.00032  -0.00032   1.92939
   A34        1.92984   0.00002   0.00000  -0.00031  -0.00031   1.92953
   A35        1.81524   0.00011  -0.00017   0.00073   0.00056   1.81580
   A36        1.91688  -0.00004   0.00001  -0.00023  -0.00022   1.91666
   A37        1.89488   0.00002  -0.00003   0.00049   0.00047   1.89535
   A38        1.92016   0.00007   0.00015  -0.00027  -0.00012   1.92004
   A39        1.91162   0.00005   0.00003   0.00035   0.00037   1.91199
   A40        1.90570  -0.00007  -0.00012  -0.00023  -0.00035   1.90535
   A41        1.91456  -0.00003  -0.00003  -0.00011  -0.00014   1.91442
   A42        1.96452   0.00004   0.00023  -0.00040  -0.00017   1.96435
   A43        2.14939  -0.00017  -0.00027   0.00013  -0.00015   2.14924
   A44        2.16927   0.00013   0.00004   0.00028   0.00032   2.16959
    D1       -3.13401  -0.00007  -0.00096  -0.00025  -0.00120  -3.13521
    D2        0.00148  -0.00003  -0.00048   0.00228   0.00180   0.00328
    D3        0.00171  -0.00004  -0.00029   0.00072   0.00043   0.00214
    D4        3.13720   0.00000   0.00019   0.00324   0.00343   3.14063
    D5       -3.14059  -0.00010  -0.00042  -0.00243  -0.00285   3.13975
    D6       -0.00176   0.00006   0.00054  -0.00308  -0.00254  -0.00431
    D7        0.00672  -0.00013  -0.00107  -0.00338  -0.00444   0.00227
    D8       -3.13764   0.00003  -0.00011  -0.00403  -0.00414   3.14141
    D9        3.13529   0.00009   0.00294   0.00646   0.00940  -3.13849
   D10        1.08413   0.00001   0.00315   0.00498   0.00813   1.09226
   D11       -1.09126   0.00000   0.00273   0.00577   0.00850  -1.08276
   D12       -0.01175   0.00012   0.00356   0.00736   0.01092  -0.00083
   D13       -2.06291   0.00004   0.00377   0.00588   0.00965  -2.05327
   D14        2.04488   0.00003   0.00335   0.00666   0.01002   2.05490
   D15       -0.04573   0.00025  -0.00078   0.02267   0.02189  -0.02384
   D16        3.10148   0.00022  -0.00121   0.02035   0.01913   3.12061
   D17       -0.00174   0.00000   0.00014   0.00065   0.00079  -0.00095
   D18        3.14145   0.00000   0.00029  -0.00059  -0.00029   3.14116
   D19        3.13415   0.00003   0.00059   0.00301   0.00360   3.13775
   D20       -0.00584   0.00003   0.00074   0.00177   0.00251  -0.00333
   D21        3.14070  -0.00012   0.00011  -0.00225  -0.00214   3.13856
   D22        0.00264  -0.00007  -0.00034   0.00128   0.00094   0.00357
   D23       -0.00399   0.00007   0.00117  -0.00298  -0.00180  -0.00579
   D24        3.14113   0.00012   0.00072   0.00055   0.00128  -3.14077
   D25        0.00259   0.00000   0.00005  -0.00242  -0.00237   0.00021
   D26       -3.13718  -0.00005   0.00034  -0.00374  -0.00340  -3.14058
   D27       -3.14058   0.00000  -0.00010  -0.00121  -0.00130   3.14130
   D28        0.00283  -0.00005   0.00019  -0.00252  -0.00233   0.00050
   D29        1.05267   0.00004  -0.00002   0.00044   0.00042   1.05309
   D30       -1.05044  -0.00003  -0.00019  -0.00001  -0.00020  -1.05063
   D31       -3.14047   0.00000  -0.00010   0.00019   0.00009  -3.14038
   D32       -2.08726   0.00003   0.00013  -0.00084  -0.00071  -2.08797
   D33        2.09282  -0.00004  -0.00003  -0.00129  -0.00132   2.09149
   D34        0.00278   0.00000   0.00006  -0.00109  -0.00103   0.00174
   D35        0.02063  -0.00003  -0.00034   0.00083   0.00049   0.02112
   D36       -3.13825  -0.00001  -0.00010   0.00109   0.00100  -3.13725
   D37       -3.12400  -0.00008   0.00004  -0.00221  -0.00217  -3.12617
   D38        0.00030  -0.00006   0.00029  -0.00195  -0.00166  -0.00136
   D39       -0.00327   0.00004   0.00008   0.00137   0.00144  -0.00183
   D40        3.13674   0.00009  -0.00017   0.00251   0.00234   3.13908
   D41        3.14106   0.00008  -0.00027   0.00410   0.00383  -3.13830
   D42       -0.00212   0.00013  -0.00052   0.00524   0.00472   0.00261
   D43       -0.92619  -0.00001   0.00050  -0.01181  -0.01131  -0.93749
   D44       -3.01594  -0.00007   0.00048  -0.01239  -0.01191  -3.02786
   D45        1.17194  -0.00008   0.00044  -0.01240  -0.01196   1.15998
   D46        2.23625  -0.00003   0.00020  -0.01210  -0.01190   2.22436
   D47        0.14650  -0.00008   0.00018  -0.01269  -0.01251   0.13399
   D48       -1.94880  -0.00010   0.00015  -0.01270  -0.01255  -1.96136
   D49        0.00161  -0.00003   0.00002  -0.00191  -0.00189  -0.00028
   D50        3.13997   0.00004  -0.00018   0.00191   0.00173  -3.14149
   D51        3.12567  -0.00002   0.00027  -0.00168  -0.00141   3.12426
   D52       -0.01916   0.00006   0.00007   0.00214   0.00221  -0.01695
   D53       -3.14025  -0.00009   0.00026  -0.00505  -0.00479   3.13814
   D54        0.00302  -0.00014   0.00052  -0.00626  -0.00574  -0.00273
   D55       -0.00282   0.00011  -0.00033   0.00497   0.00464   0.00182
   D56       -3.14114   0.00003  -0.00013   0.00110   0.00098  -3.14016
         Item               Value     Threshold  Converged?
 Maximum Force            0.001218     0.000450     NO 
 RMS     Force            0.000274     0.000300     YES
 Maximum Displacement     0.028529     0.001800     NO 
 RMS     Displacement     0.006059     0.001200     NO 
 Predicted change in Energy=-1.603053D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0       -1.807958    0.821618    0.080585
      2          6           0       -1.765295   -0.475102   -0.316005
      3          6           0       -0.616029    1.619830    0.397755
      4          6           0       -3.119081    1.508348    0.207616
      5          8           0       -2.875612   -1.164197   -0.602287
      6          7           0       -0.630245   -1.163316   -0.455957
      7          8           0       -0.735698    2.795289    0.750338
      8          6           0        0.570094    0.837354    0.234064
      9          7           0        1.910469    1.151320    0.410015
     10          6           0        0.563191   -0.492619   -0.174995
     11          6           0       -0.618526   -2.585646   -0.892617
     12          7           0        1.818157   -1.006798   -0.255124
     13          6           0        2.447862    2.447833    0.859478
     14          6           0        2.616388    0.020048    0.106148
     15          1           0       -2.914522    2.528817    0.531668
     16          1           0       -3.736599    1.026415    0.971698
     17          1           0       -3.628897    1.551433   -0.759321
     18          1           0       -3.746196   -0.728753   -0.504853
     19          1           0       -1.069304   -2.669216   -1.882438
     20          1           0       -1.179055   -3.192468   -0.180224
     21          1           0        0.426105   -2.895529   -0.920608
     22          1           0        2.061727    3.247649    0.226365
     23          1           0        3.535772    2.417565    0.786510
     24          1           0        2.153812    2.635716    1.893471
     25          1           0        3.691918   -0.034099    0.153830
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  N    0.000000
     2  C    1.356682   0.000000
     3  C    1.469161   2.493794   0.000000
     4  C    1.485523   2.457842   2.512738   0.000000
     5  O    2.355771   1.337763   3.722446   2.803161   0.000000
     6  N    2.369567   1.334753   2.911173   3.711122   2.250130
     7  O    2.343861   3.590629   1.233020   2.762477   4.699611
     8  C    2.383052   2.734806   1.430368   3.749793   4.071680
     9  N    3.747523   4.084556   2.569600   5.046267   5.412295
    10  C    2.723029   2.332818   2.486170   4.208252   3.529725
    11  C    3.737822   2.470214   4.398988   4.921796   2.683141
    12  N    4.074864   3.623195   3.640150   5.560253   4.709221
    13  C    4.622040   5.260799   3.207211   5.683169   6.597188
    14  C    4.496444   4.429734   3.618406   5.926293   5.662718
    15  H    2.083864   3.326079   2.475330   1.090052   3.863382
    16  H    2.134404   2.792628   3.227926   1.094261   2.831520
    17  H    2.133985   2.788617   3.228138   1.093954   2.822542
    18  H    2.550128   2.005983   4.016028   2.430124   0.978275
    19  H    4.072467   2.784286   4.878591   5.101171   2.677054
    20  H    4.071416   2.783198   4.879475   5.100176   2.677747
    21  H    4.450910   3.320579   4.817945   5.765012   3.741680
    22  H    4.569610   5.366483   3.138399   5.465006   6.672957
    23  H    5.621462   6.138761   4.245582   6.741578   7.474197
    24  H    4.719442   5.469770   3.307750   5.649467   6.779620
    25  H    5.566529   5.495125   4.620973   6.983677   6.706808
                    6          7          8          9         10
     6  N    0.000000
     7  O    4.139664   0.000000
     8  C    2.433027   2.409386   0.000000
     9  N    3.544386   3.133792   1.387853   0.000000
    10  C    1.397520   3.654270   1.391476   2.204525   0.000000
    11  C    1.487895   5.627387   3.794622   4.696549   2.508425
    12  N    2.461606   4.689242   2.279882   2.260178   1.358581
    13  C    4.923973   3.204324   2.551626   1.473688   3.642578
    14  C    3.500991   4.399253   2.207186   1.367638   2.134827
    15  H    4.452547   2.205923   3.884863   5.019246   4.660786
    16  H    4.059871   3.490461   4.373495   5.676307   4.702187
    17  H    4.056329   3.492398   4.373585   5.675563   4.700339
    18  H    3.146488   4.801819   4.650704   6.030714   4.328438
    19  H    2.120225   6.074834   4.411716   5.360119   3.212160
    20  H    2.120066   6.075833   4.412553   5.363025   3.213197
    21  H    2.081427   6.043778   3.910040   4.511195   2.519664
    22  H    5.212378   2.881799   2.834528   2.109787   4.049235
    23  H    5.632240   4.288292   3.405512   2.094454   4.269649
    24  H    5.263404   3.111508   2.914773   2.112650   4.073709
    25  H    4.508665   5.288198   3.242167   2.155089   3.179198
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.972638   0.000000
    13  C    6.148860   3.684202   0.000000
    14  C    4.272217   1.349853   2.547558   0.000000
    15  H    5.784282   5.959687   5.373004   6.088182   0.000000
    16  H    5.122990   6.041056   6.346698   6.490177   1.768234
    17  H    5.118156   6.038970   6.352246   6.488279   1.769820
    18  H    3.657969   5.576890   7.093550   6.435565   3.518212
    19  H    1.090839   3.707993   6.787691   4.977041   6.020987
    20  H    1.090839   3.710262   6.785905   4.980728   6.020942
    21  H    1.089984   2.438848   5.983956   3.788424   6.533944
    22  H    6.516379   4.288528   1.090705   3.277119   5.037159
    23  H    6.716382   3.970072   1.090775   2.656360   6.456285
    24  H    6.535347   4.242291   1.091287   3.201597   5.249185
    25  H    5.117163   2.150434   2.864542   1.077947   7.096220
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.812090   0.000000
    18  H    2.293666   2.297338   0.000000
    19  H    5.377568   5.062291   3.581744   0.000000
    20  H    5.066254   5.370445   3.572883   1.784200   0.000000
    21  H    6.024165   6.020343   4.719732   1.792367   1.792451
    22  H    6.253797   6.019296   7.076610   7.018525   7.221017
    23  H    7.406550   7.380533   8.037039   7.362428   7.391661
    24  H    6.175472   6.453890   7.202895   7.265553   7.026802
    25  H    7.548275   7.545998   7.499463   5.810288   5.814917
                   21         22         23         24         25
    21  H    0.000000
    22  H    6.459833   0.000000
    23  H    6.388525   1.782025   0.000000
    24  H    6.441947   1.778253   1.784031   0.000000
    25  H    4.473000   3.665059   2.536794   3.538366   0.000000
 Stoichiometry    C8H11N4O2(1+)
 Framework group  C1[X(C8H11N4O2)]
 Deg. of freedom    69
 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          7           0       -1.242282    1.095263    0.001258
      2          6           0       -1.753285   -0.161504    0.001406
      3          6           0        0.196272    1.393559   -0.002665
      4          6           0       -2.161549    2.262193   -0.000241
      5          8           0       -3.071531   -0.389154   -0.002195
      6          7           0       -0.997434   -1.261620    0.001641
      7          8           0        0.584400    2.563897   -0.004514
      8          6           0        0.959620    0.183911   -0.000459
      9          7           0        2.329430   -0.039086   -0.005758
     10          6           0        0.388897   -1.085136    0.000557
     11          6           0       -1.590223   -2.626330    0.002343
     12          7           0        1.329095   -2.065834   -0.000519
     13          6           0        3.378676    0.995613    0.009589
     14          6           0        2.500972   -1.395924   -0.005798
     15          1           0       -1.540089    3.157732   -0.003328
     16          1           0       -2.772433    2.275511    0.907532
     17          1           0       -2.777123    2.269010   -0.904540
     18          1           0       -3.687301    0.370807    0.015330
     19          1           0       -2.202918   -2.760589   -0.890130
     20          1           0       -2.204399   -2.758780    0.894069
     21          1           0       -0.757067   -3.329120    0.003663
     22          1           0        3.214488    1.700838   -0.806093
     23          1           0        4.347438    0.510512   -0.116774
     24          1           0        3.358171    1.534191    0.958494
     25          1           0        3.470336   -1.867400   -0.009304
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0418922      0.6819271      0.4154538
 Standard basis: SDD (6D, 10F)
 There are   162 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   162 basis functions,   380 primitive gaussians,   162 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       938.3710227795 Hartrees.
 NAtoms=   25 NActive=   25 NUniq=   25 SFac= 7.50D-01 NAtFMM=   80 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    5671 NPrTT=   29247 LenC2=    5336 LenP2D=   18439.
 LDataN:  DoStor=T MaxTD1= 2 Len=   12
 NBasis=   162 RedAO= T  NBF=   162
 NBsUse=   162 1.00D-06 NBFU=   162
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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)
       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)
 Harris functional with IExCor= 1009 diagonalized for initial guess.
 ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 1.18D+03 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor= 1009 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within  64 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) =  -680.336477228     A.U. after   13 cycles
             Convg  =    0.5381D-08             -V/T =  2.0048
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    5671 NPrTT=   29247 LenC2=    5336 LenP2D=   18439.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 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        7           0.000711367    0.000407229    0.000009123
      2        6           0.000525578   -0.000018272   -0.000078508
      3        6          -0.001278306   -0.000315053    0.000323105
      4        6          -0.000105714    0.000180563    0.000296963
      5        8          -0.000211146   -0.000498366    0.000122103
      6        7           0.000449680    0.000472094    0.000186672
      7        8           0.000239807   -0.000113051   -0.000181177
      8        6           0.001186883    0.000230584   -0.000133289
      9        7          -0.000697749    0.000264528    0.000178732
     10        6          -0.000385479   -0.000522377    0.000063624
     11        6          -0.000132597   -0.000316207   -0.000126603
     12        7          -0.000130533    0.000477748   -0.000336425
     13        6           0.000097898    0.000237756   -0.000032317
     14        6           0.000014689   -0.000849821   -0.000020840
     15        1           0.000078240   -0.000118446   -0.000157204
     16        1           0.000075522   -0.000026744   -0.000178428
     17        1           0.000009409    0.000043086    0.000053984
     18        1          -0.000277645    0.000181880   -0.000096631
     19        1           0.000064770    0.000049524    0.000138454
     20        1           0.000085928    0.000107976   -0.000083640
     21        1          -0.000075652    0.000091565    0.000023618
     22        1           0.000012425   -0.000063305    0.000074032
     23        1          -0.000124613   -0.000056359    0.000071809
     24        1          -0.000020495    0.000039225   -0.000164581
     25        1          -0.000112267    0.000114243    0.000047424
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001278306 RMS     0.000325284

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000785211 RMS     0.000158135
 Search for a local minimum.
 Step number   8 out of a maximum of  136
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points    2    3    4    5    6
                                                      7    8
 DE= -2.25D-05 DEPred=-1.60D-05 R= 1.40D+00
 SS=  1.41D+00  RLast= 5.06D-02 DXNew= 1.4270D+00 1.5166D-01
 Trust test= 1.40D+00 RLast= 5.06D-02 DXMaxT set to 8.49D-01
     Eigenvalues ---    0.00223   0.00232   0.00359   0.01112   0.01153
     Eigenvalues ---    0.01279   0.01478   0.01629   0.01696   0.01870
     Eigenvalues ---    0.01900   0.02058   0.02258   0.02359   0.03344
     Eigenvalues ---    0.04739   0.06965   0.07250   0.07542   0.07550
     Eigenvalues ---    0.07556   0.07673   0.15146   0.15913   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16008   0.16020
     Eigenvalues ---    0.16079   0.16182   0.16545   0.20973   0.24196
     Eigenvalues ---    0.24713   0.24991   0.24999   0.25000   0.25127
     Eigenvalues ---    0.25191   0.27458   0.29953   0.30654   0.31202
     Eigenvalues ---    0.32226   0.32242   0.32251   0.32257   0.32265
     Eigenvalues ---    0.32293   0.32366   0.32430   0.33192   0.34278
     Eigenvalues ---    0.35203   0.36823   0.37655   0.38417   0.42723
     Eigenvalues ---    0.45272   0.47871   0.51676   0.53486   0.53667
     Eigenvalues ---    0.55248   0.56631   0.63726   0.699861000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     8    7    6    5    4
 RFO step:  Lambda=-6.61503251D-06.
 DIIS coeffs:      1.28528     -0.01852     -0.13324     -0.26926      0.13575
 Iteration  1 RMS(Cart)=  0.00667473 RMS(Int)=  0.00006421
 Iteration  2 RMS(Cart)=  0.00007082 RMS(Int)=  0.00000331
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000331
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.56376   0.00016  -0.00010  -0.00022  -0.00031   2.56345
    R2        2.77631  -0.00079   0.00010  -0.00129  -0.00118   2.77513
    R3        2.80723  -0.00001  -0.00052   0.00057   0.00006   2.80729
    R4        2.52801   0.00056   0.00108   0.00061   0.00168   2.52969
    R5        2.52232  -0.00014   0.00071  -0.00121  -0.00050   2.52182
    R6        2.33007  -0.00018   0.00026   0.00002   0.00027   2.33034
    R7        2.70300   0.00020  -0.00008   0.00009   0.00001   2.70301
    R8        2.05990  -0.00014  -0.00027  -0.00025  -0.00053   2.05937
    R9        2.06785  -0.00016  -0.00025  -0.00048  -0.00074   2.06712
   R10        2.06727  -0.00005  -0.00001  -0.00006  -0.00007   2.06721
   R11        1.84867   0.00032   0.00029   0.00062   0.00091   1.84958
   R12        2.64093  -0.00051  -0.00091  -0.00129  -0.00220   2.63873
   R13        2.81171   0.00008  -0.00008   0.00040   0.00032   2.81203
   R14        2.62266  -0.00067  -0.00043  -0.00114  -0.00157   2.62109
   R15        2.62951   0.00009   0.00030   0.00033   0.00063   2.63014
   R16        2.78487   0.00011  -0.00008   0.00010   0.00002   2.78488
   R17        2.58446   0.00042  -0.00032   0.00083   0.00051   2.58497
   R18        2.56735  -0.00031  -0.00072  -0.00005  -0.00076   2.56658
   R19        2.06139  -0.00016  -0.00024  -0.00031  -0.00055   2.06083
   R20        2.06139  -0.00016  -0.00027  -0.00030  -0.00058   2.06081
   R21        2.05977  -0.00010  -0.00018  -0.00015  -0.00034   2.05943
   R22        2.55085  -0.00026  -0.00009  -0.00036  -0.00044   2.55041
   R23        2.06113  -0.00009  -0.00015  -0.00005  -0.00020   2.06093
   R24        2.06127  -0.00013  -0.00019  -0.00023  -0.00042   2.06085
   R25        2.06223  -0.00014  -0.00029  -0.00034  -0.00062   2.06161
   R26        2.03702  -0.00012  -0.00016  -0.00019  -0.00035   2.03668
    A1        2.16144   0.00010   0.00003  -0.00028  -0.00024   2.16119
    A2        2.08817   0.00016   0.00157  -0.00008   0.00149   2.08966
    A3        2.03357  -0.00026  -0.00160   0.00037  -0.00124   2.03233
    A4        2.12798   0.00002   0.00014   0.00007   0.00020   2.12819
    A5        2.15342  -0.00010  -0.00041   0.00024  -0.00018   2.15324
    A6        2.00178   0.00007   0.00029  -0.00030  -0.00002   2.00176
    A7        2.09548   0.00022  -0.00049   0.00158   0.00108   2.09656
    A8        1.92927   0.00007   0.00003   0.00056   0.00058   1.92984
    A9        2.25843  -0.00028   0.00050  -0.00214  -0.00165   2.25678
   A10        1.86770  -0.00014  -0.00120   0.00075  -0.00045   1.86726
   A11        1.93284  -0.00003   0.00018  -0.00062  -0.00045   1.93239
   A12        1.93258   0.00005   0.00081  -0.00021   0.00060   1.93318
   A13        1.88665   0.00015   0.00030   0.00213   0.00242   1.88907
   A14        1.88951  -0.00002  -0.00032  -0.00111  -0.00142   1.88809
   A15        1.95147  -0.00002   0.00014  -0.00081  -0.00067   1.95079
   A16        2.08061   0.00000   0.00035  -0.00163  -0.00127   2.07934
   A17        2.04617   0.00006   0.00046   0.00014   0.00059   2.04676
   A18        2.12982  -0.00007  -0.00027  -0.00077  -0.00104   2.12878
   A19        2.10720   0.00001  -0.00019   0.00064   0.00045   2.10764
   A20        2.29510  -0.00001  -0.00004   0.00018   0.00014   2.29524
   A21        2.15603  -0.00020   0.00008  -0.00098  -0.00089   2.15514
   A22        1.83204   0.00021  -0.00005   0.00080   0.00075   1.83280
   A23        2.20170  -0.00002  -0.00053  -0.00076  -0.00129   2.20041
   A24        1.85793  -0.00018  -0.00028   0.00000  -0.00029   1.85765
   A25        2.22341   0.00020   0.00081   0.00079   0.00160   2.22502
   A26        2.12004   0.00007  -0.00019   0.00033   0.00014   2.12018
   A27        2.20849  -0.00002  -0.00003   0.00073   0.00069   2.20918
   A28        1.95465  -0.00006   0.00023  -0.00106  -0.00083   1.95381
   A29        1.91376  -0.00003   0.00028  -0.00030  -0.00002   1.91373
   A30        1.91354  -0.00002   0.00027  -0.00015   0.00012   1.91366
   A31        1.86174  -0.00010  -0.00014  -0.00024  -0.00037   1.86137
   A32        1.91519   0.00004   0.00004   0.00037   0.00041   1.91561
   A33        1.92939   0.00005  -0.00020   0.00016  -0.00004   1.92935
   A34        1.92953   0.00004  -0.00025   0.00013  -0.00012   1.92941
   A35        1.81580   0.00000  -0.00040   0.00096   0.00056   1.81636
   A36        1.91666   0.00000   0.00007  -0.00019  -0.00012   1.91654
   A37        1.89535  -0.00004   0.00013   0.00011   0.00024   1.89559
   A38        1.92004   0.00003   0.00006  -0.00027  -0.00021   1.91983
   A39        1.91199   0.00005   0.00002   0.00073   0.00075   1.91274
   A40        1.90535  -0.00005  -0.00014  -0.00047  -0.00061   1.90474
   A41        1.91442   0.00001  -0.00014   0.00010  -0.00004   1.91439
   A42        1.96435   0.00003   0.00049  -0.00068  -0.00020   1.96416
   A43        2.14924  -0.00013  -0.00008  -0.00043  -0.00051   2.14873
   A44        2.16959   0.00011  -0.00042   0.00112   0.00070   2.17029
    D1       -3.13521  -0.00008  -0.00075  -0.00340  -0.00415  -3.13936
    D2        0.00328  -0.00007   0.00219  -0.00311  -0.00091   0.00237
    D3        0.00214  -0.00005   0.00057  -0.00140  -0.00083   0.00131
    D4        3.14063  -0.00004   0.00351  -0.00110   0.00241  -3.14014
    D5        3.13975  -0.00003  -0.00262   0.00111  -0.00150   3.13824
    D6       -0.00431   0.00008  -0.00250   0.00183  -0.00068  -0.00498
    D7        0.00227  -0.00006  -0.00391  -0.00083  -0.00473  -0.00246
    D8        3.14141   0.00005  -0.00378  -0.00012  -0.00390   3.13750
    D9       -3.13849   0.00003   0.00335  -0.00626  -0.00292  -3.14141
   D10        1.09226  -0.00005   0.00360  -0.00892  -0.00532   1.08694
   D11       -1.08276  -0.00004   0.00270  -0.00726  -0.00456  -1.08732
   D12       -0.00083   0.00006   0.00457  -0.00441   0.00017  -0.00067
   D13       -2.05327  -0.00002   0.00482  -0.00706  -0.00224  -2.05551
   D14        2.05490  -0.00002   0.00393  -0.00541  -0.00148   2.05342
   D15       -0.02384   0.00012   0.01450   0.01298   0.02748   0.00365
   D16        3.12061   0.00010   0.01180   0.01271   0.02450  -3.13808
   D17       -0.00095   0.00001  -0.00005   0.00197   0.00193   0.00098
   D18        3.14116   0.00003   0.00043   0.00241   0.00284  -3.13918
   D19        3.13775   0.00003   0.00270   0.00225   0.00495  -3.14048
   D20       -0.00333   0.00004   0.00318   0.00268   0.00587   0.00254
   D21        3.13856  -0.00001   0.00107   0.00064   0.00171   3.14027
   D22        0.00357  -0.00005   0.00096   0.00025   0.00120   0.00478
   D23       -0.00579   0.00012   0.00118   0.00145   0.00264  -0.00315
   D24       -3.14077   0.00008   0.00107   0.00106   0.00213  -3.13864
   D25        0.00021   0.00002  -0.00149   0.00013  -0.00136  -0.00114
   D26       -3.14058   0.00008   0.00006   0.00135   0.00142  -3.13917
   D27        3.14130   0.00000  -0.00197  -0.00030  -0.00226   3.13904
   D28        0.00050   0.00006  -0.00041   0.00092   0.00051   0.00101
   D29        1.05309   0.00000  -0.00057  -0.00059  -0.00116   1.05193
   D30       -1.05063  -0.00002  -0.00096  -0.00077  -0.00173  -1.05236
   D31       -3.14038  -0.00001  -0.00073  -0.00071  -0.00144   3.14136
   D32       -2.08797   0.00002  -0.00007  -0.00014  -0.00021  -2.08818
   D33        2.09149   0.00000  -0.00046  -0.00032  -0.00078   2.09071
   D34        0.00174   0.00001  -0.00023  -0.00026  -0.00049   0.00125
   D35        0.02112  -0.00006   0.00038  -0.00255  -0.00217   0.01895
   D36       -3.13725  -0.00005   0.00041  -0.00104  -0.00062  -3.13788
   D37       -3.12617  -0.00003   0.00048  -0.00222  -0.00174  -3.12791
   D38       -0.00136  -0.00001   0.00051  -0.00070  -0.00019  -0.00155
   D39       -0.00183   0.00000   0.00095  -0.00121  -0.00026  -0.00209
   D40        3.13908  -0.00005  -0.00040  -0.00227  -0.00266   3.13642
   D41       -3.13830  -0.00003   0.00086  -0.00152  -0.00065  -3.13895
   D42        0.00261  -0.00008  -0.00048  -0.00257  -0.00305  -0.00045
   D43       -0.93749  -0.00001  -0.00731  -0.00835  -0.01567  -0.95316
   D44       -3.02786  -0.00005  -0.00746  -0.00920  -0.01666  -3.04451
   D45        1.15998  -0.00005  -0.00741  -0.00922  -0.01663   1.14335
   D46        2.22436  -0.00002  -0.00734  -0.01017  -0.01752   2.20684
   D47        0.13399  -0.00006  -0.00749  -0.01101  -0.01850   0.11549
   D48       -1.96136  -0.00007  -0.00743  -0.01104  -0.01848  -1.97983
   D49       -0.00028   0.00011  -0.00040   0.00381   0.00342   0.00314
   D50       -3.14149  -0.00001  -0.00003  -0.00028  -0.00031   3.14139
   D51        3.12426   0.00012  -0.00038   0.00533   0.00496   3.12922
   D52       -0.01695   0.00000  -0.00002   0.00124   0.00123  -0.01572
   D53        3.13814   0.00009  -0.00118   0.00361   0.00243   3.14057
   D54       -0.00273   0.00015   0.00025   0.00474   0.00498   0.00226
   D55        0.00182  -0.00015   0.00010  -0.00523  -0.00514  -0.00332
   D56       -3.14016  -0.00004  -0.00027  -0.00109  -0.00135  -3.14152
         Item               Value     Threshold  Converged?
 Maximum Force            0.000785     0.000450     NO 
 RMS     Force            0.000158     0.000300     YES
 Maximum Displacement     0.034607     0.001800     NO 
 RMS     Displacement     0.006675     0.001200     NO 
 Predicted change in Energy=-1.347671D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0       -1.807216    0.820973    0.080636
      2          6           0       -1.764528   -0.475998   -0.314563
      3          6           0       -0.615563    1.619130    0.396086
      4          6           0       -3.117649    1.508194    0.212405
      5          8           0       -2.875746   -1.167668   -0.595241
      6          7           0       -0.629460   -1.163512   -0.455301
      7          8           0       -0.733564    2.795665    0.746141
      8          6           0        0.570837    0.836823    0.233548
      9          7           0        1.910254    1.150687    0.410399
     10          6           0        0.563230   -0.493700   -0.174853
     11          6           0       -0.618774   -2.585403   -0.893988
     12          7           0        1.818153   -1.006573   -0.257158
     13          6           0        2.445609    2.448801    0.857701
     14          6           0        2.616219    0.018733    0.107962
     15          1           0       -2.911226    2.527715    0.537326
     16          1           0       -3.733632    1.023788    0.975603
     17          1           0       -3.629913    1.554781   -0.753034
     18          1           0       -3.745196   -0.725170   -0.516384
     19          1           0       -1.070775   -2.667416   -1.883059
     20          1           0       -1.177880   -3.193058   -0.181654
     21          1           0        0.425680   -2.895070   -0.923946
     22          1           0        2.072354    3.244730    0.212267
     23          1           0        3.534223    2.413810    0.802901
     24          1           0        2.135499    2.646327    1.884834
     25          1           0        3.691543   -0.035096    0.156488
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  N    0.000000
     2  C    1.356518   0.000000
     3  C    1.468537   2.492931   0.000000
     4  C    1.485553   2.458790   2.511270   0.000000
     5  O    2.356535   1.338653   3.722553   2.805538   0.000000
     6  N    2.369076   1.334490   2.910008   3.711459   2.250645
     7  O    2.344148   3.590509   1.233165   2.761578   4.700665
     8  C    2.383017   2.734567   1.430374   3.749149   4.072322
     9  N    3.746604   4.083590   2.568929   5.044484   5.412198
    10  C    2.722619   2.332014   2.485875   4.207899   3.529521
    11  C    3.737070   2.469428   4.398000   4.921994   2.682005
    12  N    4.073982   3.622210   3.639233   5.559377   4.708815
    13  C    4.619543   5.258699   3.205030   5.678995   6.595962
    14  C    4.495677   4.428796   3.617831   5.925086   5.662484
    15  H    2.083356   3.326097   2.472963   1.089774   3.865206
    16  H    2.133817   2.791282   3.226860   1.093872   2.829487
    17  H    2.134409   2.792128   3.226596   1.093918   2.829380
    18  H    2.550050   2.006455   4.015339   2.431638   0.978757
    19  H    4.070295   2.782766   4.876084   5.100626   2.676872
    20  H    4.071524   2.782847   4.879256   5.100957   2.675073
    21  H    4.450167   3.319679   4.817123   5.764998   3.740505
    22  H    4.576350   5.370571   3.146627   5.472813   6.678698
    23  H    5.620478   6.138118   4.244731   6.739156   7.474590
    24  H    4.704471   5.458615   3.292392   5.629203   6.768301
    25  H    5.565515   5.494088   4.620068   6.982117   6.706497
                    6          7          8          9         10
     6  N    0.000000
     7  O    4.138765   0.000000
     8  C    2.432399   2.408584   0.000000
     9  N    3.543318   3.131845   1.387021   0.000000
    10  C    1.396355   3.653741   1.391812   2.204768   0.000000
    11  C    1.488065   5.626641   3.794488   4.696358   2.507890
    12  N    2.460629   4.687737   2.279187   2.260063   1.358176
    13  C    4.922279   3.199985   2.550061   1.473698   3.642504
    14  C    3.499914   4.397689   2.206497   1.367909   2.134791
    15  H    4.451620   2.203999   3.882803   5.015874   4.659184
    16  H    4.058035   3.491791   4.371962   5.673536   4.699930
    17  H    4.059615   3.489435   4.374369   5.675414   4.702448
    18  H    3.147012   4.802101   4.650845   6.030081   4.328135
    19  H    2.120137   6.072203   4.410737   5.359514   3.211383
    20  H    2.120072   6.076432   4.412521   5.362389   3.212171
    21  H    2.081164   6.042971   3.909973   4.511384   2.519254
    22  H    5.213256   2.891341   2.837784   2.109632   4.050083
    23  H    5.631746   4.285212   3.404807   2.094472   4.270412
    24  H    5.257005   3.090380   2.906754   2.112258   4.071131
    25  H    4.507624   5.286064   3.241139   2.154888   3.179064
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.972687   0.000000
    13  C    6.148339   3.684592   0.000000
    14  C    4.272073   1.349619   2.548814   0.000000
    15  H    5.783422   5.957299   5.366987   6.085392   0.000000
    16  H    5.120935   6.038574   6.342522   6.487183   1.769247
    17  H    5.121323   6.040517   6.348678   6.489601   1.768655
    18  H    3.657535   5.576489   7.091422   6.435122   3.519527
    19  H    1.090547   3.707810   6.786192   4.977296   6.019544
    20  H    1.090534   3.709802   6.785316   4.979424   6.020687
    21  H    1.089805   2.439264   5.984258   3.788607   6.532752
    22  H    6.515859   4.284688   1.090599   3.273183   5.045378
    23  H    6.717064   3.970849   1.090554   2.657455   6.451924
    24  H    6.532907   4.246471   1.090957   3.208211   5.224871
    25  H    5.117265   2.150456   2.865972   1.077764   7.092926
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.811325   0.000000
    18  H    2.298916   2.295096   0.000000
    19  H    5.374732   5.064888   3.576681   0.000000
    20  H    5.064870   5.374097   3.576818   1.783971   0.000000
    21  H    6.022093   6.023140   4.719192   1.791954   1.791981
    22  H    6.262965   6.025245   7.080601   7.015918   7.222486
    23  H    7.401601   7.381308   8.036395   7.364730   7.389874
    24  H    6.156787   6.433490   7.191342   7.260377   7.024761
    25  H    7.544893   7.547096   7.498936   5.811070   5.813634
                   21         22         23         24         25
    21  H    0.000000
    22  H    6.457527   0.000000
    23  H    6.389777   1.782229   0.000000
    24  H    6.443587   1.777513   1.783556   0.000000
    25  H    4.473550   3.658161   2.537664   3.549434   0.000000
 Stoichiometry    C8H11N4O2(1+)
 Framework group  C1[X(C8H11N4O2)]
 Deg. of freedom    69
 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          7           0       -1.241065    1.095835    0.000275
      2          6           0       -1.752908   -0.160412    0.001368
      3          6           0        0.197164    1.392616   -0.004219
      4          6           0       -2.157767    2.264818    0.002549
      5          8           0       -3.072153   -0.387529    0.002976
      6          7           0       -0.997800   -1.260718    0.001096
      7          8           0        0.587720    2.562293   -0.008534
      8          6           0        0.960051    0.182675   -0.000531
      9          7           0        2.328929   -0.040902   -0.003933
     10          6           0        0.387575   -1.085950    0.000818
     11          6           0       -1.592811   -2.624644   -0.000723
     12          7           0        1.327059   -2.066769   -0.002124
     13          6           0        3.377360    0.994659    0.009821
     14          6           0        2.499413   -1.398144   -0.002393
     15          1           0       -1.534091    3.158480    0.000965
     16          1           0       -2.768953    2.275542    0.909684
     17          1           0       -2.773370    2.276641   -0.901635
     18          1           0       -3.686852    0.374115    0.000260
     19          1           0       -2.205391   -2.756293   -0.893307
     20          1           0       -2.206746   -2.757992    0.890662
     21          1           0       -0.760640   -3.328324   -0.000796
     22          1           0        3.222499    1.688405   -0.817307
     23          1           0        4.347823    0.508805   -0.097215
     24          1           0        3.344383    1.546504    0.950336
     25          1           0        3.468477   -1.869828   -0.004525
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0419634      0.6823119      0.4156058
 Standard basis: SDD (6D, 10F)
 There are   162 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   162 basis functions,   380 primitive gaussians,   162 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       938.5016310395 Hartrees.
 NAtoms=   25 NActive=   25 NUniq=   25 SFac= 7.50D-01 NAtFMM=   80 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    5671 NPrTT=   29247 LenC2=    5338 LenP2D=   18444.
 LDataN:  DoStor=T MaxTD1= 2 Len=   12
 NBasis=   162 RedAO= T  NBF=   162
 NBsUse=   162 1.00D-06 NBFU=   162
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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)
       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)
 Harris functional with IExCor= 1009 diagonalized for initial guess.
 ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 1.18D+03 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor= 1009 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within  64 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) =  -680.336488000     A.U. after   13 cycles
             Convg  =    0.5252D-08             -V/T =  2.0048
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    5671 NPrTT=   29247 LenC2=    5338 LenP2D=   18444.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 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        7           0.000576636    0.000589292    0.000132519
      2        6          -0.000251649   -0.000266253   -0.000089730
      3        6          -0.000699639   -0.000037704    0.000240308
      4        6          -0.000127381   -0.000068060   -0.000044819
      5        8           0.000023734    0.000228721    0.000052916
      6        7          -0.000252505   -0.000205188   -0.000158889
      7        8           0.000060096   -0.000189448   -0.000131578
      8        6           0.000350123   -0.000226995   -0.000139859
      9        7          -0.000395752    0.000144897    0.000373667
     10        6           0.000239792    0.000491107   -0.000057491
     11        6           0.000096948   -0.000171112    0.000017638
     12        7           0.000130582   -0.000108975    0.000302344
     13        6           0.000096612    0.000092223   -0.000045514
     14        6           0.000095570   -0.000318310   -0.000546753
     15        1           0.000034843    0.000011051    0.000038897
     16        1          -0.000020118   -0.000012016    0.000034651
     17        1           0.000022327   -0.000021535   -0.000056194
     18        1           0.000058497   -0.000065986    0.000001960
     19        1          -0.000033574    0.000043892   -0.000020566
     20        1          -0.000035681    0.000014984    0.000029724
     21        1           0.000046634    0.000028559    0.000007753
     22        1          -0.000007462    0.000015377   -0.000019852
     23        1           0.000020416   -0.000052339    0.000001074
     24        1          -0.000039785    0.000035813    0.000031448
     25        1           0.000010732    0.000048006    0.000046347
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000699639 RMS     0.000203107

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000491697 RMS     0.000092383
 Search for a local minimum.
 Step number   9 out of a maximum of  136
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points    3    4    5    6    7
                                                      8    9
 DE= -1.08D-05 DEPred=-1.35D-05 R= 7.99D-01
 SS=  1.41D+00  RLast= 5.96D-02 DXNew= 1.4270D+00 1.7867D-01
 Trust test= 7.99D-01 RLast= 5.96D-02 DXMaxT set to 8.49D-01
     Eigenvalues ---    0.00208   0.00231   0.00338   0.01113   0.01161
     Eigenvalues ---    0.01324   0.01471   0.01636   0.01704   0.01870
     Eigenvalues ---    0.01909   0.02041   0.02267   0.02389   0.03711
     Eigenvalues ---    0.04895   0.06967   0.07255   0.07533   0.07553
     Eigenvalues ---    0.07559   0.07672   0.14975   0.15961   0.15987
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16013   0.16021
     Eigenvalues ---    0.16099   0.16156   0.16566   0.20794   0.24233
     Eigenvalues ---    0.24521   0.24923   0.25000   0.25005   0.25068
     Eigenvalues ---    0.25413   0.27546   0.29930   0.30621   0.30976
     Eigenvalues ---    0.32224   0.32239   0.32250   0.32258   0.32265
     Eigenvalues ---    0.32294   0.32368   0.32431   0.33393   0.34284
     Eigenvalues ---    0.34983   0.36785   0.37406   0.37817   0.42621
     Eigenvalues ---    0.45432   0.48697   0.52920   0.53507   0.54668
     Eigenvalues ---    0.55516   0.56899   0.64236   0.703911000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     9    8    7    6    5
 RFO step:  Lambda=-2.03412445D-06.
 DIIS coeffs:      0.86215      0.28443     -0.19676      0.04169      0.00849
 Iteration  1 RMS(Cart)=  0.00156889 RMS(Int)=  0.00000190
 Iteration  2 RMS(Cart)=  0.00000192 RMS(Int)=  0.00000085
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000085
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.56345   0.00021   0.00004   0.00024   0.00028   2.56373
    R2        2.77513  -0.00049   0.00001  -0.00139  -0.00139   2.77375
    R3        2.80729   0.00004   0.00005   0.00002   0.00007   2.80736
    R4        2.52969  -0.00016  -0.00002   0.00004   0.00003   2.52972
    R5        2.52182   0.00012  -0.00005   0.00025   0.00020   2.52202
    R6        2.33034  -0.00022   0.00013  -0.00046  -0.00033   2.33002
    R7        2.70301   0.00026   0.00002   0.00053   0.00055   2.70356
    R8        2.05937   0.00003   0.00001  -0.00003  -0.00001   2.05936
    R9        2.06712   0.00004   0.00001  -0.00001   0.00000   2.06712
   R10        2.06721   0.00004  -0.00002   0.00010   0.00008   2.06728
   R11        1.84958  -0.00008  -0.00002   0.00003   0.00001   1.84959
   R12        2.63873   0.00033   0.00002   0.00014   0.00016   2.63889
   R13        2.81203   0.00007   0.00001   0.00022   0.00023   2.81226
   R14        2.62109  -0.00013   0.00001  -0.00047  -0.00046   2.62063
   R15        2.63014  -0.00011   0.00000  -0.00015  -0.00015   2.62999
   R16        2.78488   0.00010  -0.00001   0.00022   0.00022   2.78510
   R17        2.58497   0.00034   0.00000   0.00069   0.00068   2.58566
   R18        2.56658   0.00011   0.00004   0.00002   0.00005   2.56664
   R19        2.06083   0.00003   0.00001  -0.00003  -0.00002   2.06081
   R20        2.06081   0.00003   0.00001  -0.00002  -0.00002   2.06079
   R21        2.05943   0.00004   0.00000   0.00004   0.00003   2.05947
   R22        2.55041  -0.00014  -0.00002  -0.00025  -0.00026   2.55015
   R23        2.06093   0.00003   0.00000   0.00002   0.00001   2.06095
   R24        2.06085   0.00002   0.00001  -0.00002  -0.00001   2.06084
   R25        2.06161   0.00005   0.00001   0.00002   0.00003   2.06164
   R26        2.03668   0.00001   0.00001  -0.00004  -0.00003   2.03664
    A1        2.16119   0.00010  -0.00001   0.00026   0.00025   2.16144
    A2        2.08966  -0.00021   0.00001  -0.00040  -0.00040   2.08927
    A3        2.03233   0.00011   0.00000   0.00014   0.00015   2.03248
    A4        2.12819  -0.00009   0.00006  -0.00034  -0.00028   2.12790
    A5        2.15324  -0.00002   0.00000  -0.00012  -0.00012   2.15312
    A6        2.00176   0.00011  -0.00005   0.00046   0.00040   2.00216
    A7        2.09656   0.00002   0.00003   0.00018   0.00021   2.09677
    A8        1.92984   0.00005   0.00002   0.00015   0.00018   1.93002
    A9        2.25678  -0.00006  -0.00007  -0.00033  -0.00039   2.25639
   A10        1.86726  -0.00004   0.00007  -0.00047  -0.00039   1.86686
   A11        1.93239   0.00002   0.00002   0.00010   0.00012   1.93252
   A12        1.93318  -0.00007  -0.00004  -0.00025  -0.00028   1.93289
   A13        1.88907   0.00000  -0.00013   0.00043   0.00029   1.88937
   A14        1.88809   0.00005   0.00009   0.00004   0.00013   1.88822
   A15        1.95079   0.00003  -0.00001   0.00013   0.00013   1.95092
   A16        2.07934   0.00005   0.00000   0.00012   0.00012   2.07946
   A17        2.04676  -0.00010   0.00000  -0.00014  -0.00014   2.04662
   A18        2.12878   0.00015  -0.00002   0.00031   0.00029   2.12907
   A19        2.10764  -0.00005   0.00002  -0.00017  -0.00016   2.10749
   A20        2.29524  -0.00001   0.00002   0.00006   0.00008   2.29532
   A21        2.15514   0.00000  -0.00004  -0.00017  -0.00021   2.15493
   A22        1.83280   0.00002   0.00001   0.00011   0.00013   1.83293
   A23        2.20041   0.00011   0.00006   0.00020   0.00026   2.20067
   A24        1.85765  -0.00004   0.00002  -0.00019  -0.00018   1.85747
   A25        2.22502  -0.00007  -0.00008   0.00004  -0.00004   2.22498
   A26        2.12018  -0.00002   0.00002   0.00002   0.00004   2.12023
   A27        2.20918  -0.00008   0.00003  -0.00023  -0.00020   2.20898
   A28        1.95381   0.00010  -0.00005   0.00021   0.00016   1.95398
   A29        1.91373  -0.00006   0.00002  -0.00034  -0.00032   1.91342
   A30        1.91366  -0.00004   0.00001  -0.00020  -0.00019   1.91347
   A31        1.86137  -0.00004   0.00001  -0.00023  -0.00022   1.86115
   A32        1.91561   0.00003  -0.00001   0.00017   0.00017   1.91577
   A33        1.92935   0.00005  -0.00002   0.00030   0.00028   1.92963
   A34        1.92941   0.00005  -0.00001   0.00028   0.00027   1.92968
   A35        1.81636  -0.00007   0.00005  -0.00022  -0.00017   1.81619
   A36        1.91654   0.00000  -0.00003   0.00001  -0.00003   1.91651
   A37        1.89559  -0.00007   0.00003  -0.00039  -0.00036   1.89523
   A38        1.91983   0.00003   0.00002   0.00015   0.00018   1.92001
   A39        1.91274   0.00003  -0.00003   0.00024   0.00021   1.91295
   A40        1.90474  -0.00001   0.00002  -0.00015  -0.00013   1.90460
   A41        1.91439   0.00003   0.00000   0.00014   0.00013   1.91452
   A42        1.96416   0.00000  -0.00003   0.00010   0.00006   1.96422
   A43        2.14873  -0.00006   0.00000  -0.00045  -0.00045   2.14829
   A44        2.17029   0.00006   0.00003   0.00036   0.00039   2.17068
    D1       -3.13936  -0.00003   0.00021  -0.00150  -0.00129  -3.14065
    D2        0.00237  -0.00002  -0.00006  -0.00071  -0.00078   0.00159
    D3        0.00131  -0.00003   0.00002  -0.00109  -0.00107   0.00024
    D4       -3.14014  -0.00002  -0.00025  -0.00031  -0.00056  -3.14070
    D5        3.13824  -0.00003  -0.00055   0.00095   0.00040   3.13864
    D6       -0.00498   0.00006   0.00046   0.00134   0.00181  -0.00318
    D7       -0.00246  -0.00003  -0.00037   0.00056   0.00019  -0.00227
    D8        3.13750   0.00006   0.00064   0.00095   0.00159   3.13909
    D9       -3.14141  -0.00001   0.00192  -0.00373  -0.00181   3.13997
   D10        1.08694   0.00000   0.00203  -0.00403  -0.00200   1.08494
   D11       -1.08732  -0.00001   0.00205  -0.00409  -0.00205  -1.08937
   D12       -0.00067  -0.00001   0.00175  -0.00336  -0.00161  -0.00228
   D13       -2.05551   0.00000   0.00186  -0.00365  -0.00180  -2.05730
   D14        2.05342  -0.00001   0.00188  -0.00372  -0.00184   2.05158
   D15        0.00365  -0.00001  -0.00207   0.00385   0.00178   0.00542
   D16       -3.13808  -0.00002  -0.00183   0.00313   0.00131  -3.13677
   D17        0.00098  -0.00003  -0.00025  -0.00049  -0.00074   0.00024
   D18       -3.13918  -0.00004  -0.00047  -0.00105  -0.00151  -3.14069
   D19       -3.14048  -0.00002  -0.00050   0.00024  -0.00026  -3.14075
   D20        0.00254  -0.00003  -0.00072  -0.00032  -0.00104   0.00151
   D21        3.14027  -0.00005  -0.00120   0.00066  -0.00055   3.13973
   D22        0.00478  -0.00006  -0.00059  -0.00089  -0.00148   0.00330
   D23       -0.00315   0.00005  -0.00007   0.00110   0.00102  -0.00212
   D24       -3.13864   0.00004   0.00054  -0.00045   0.00009  -3.13855
   D25       -0.00114   0.00004   0.00011   0.00093   0.00104  -0.00010
   D26       -3.13917  -0.00002  -0.00061   0.00050  -0.00012  -3.13929
   D27        3.13904   0.00005   0.00033   0.00148   0.00181   3.14084
   D28        0.00101  -0.00001  -0.00040   0.00105   0.00065   0.00166
   D29        1.05193   0.00000   0.00023  -0.00010   0.00013   1.05207
   D30       -1.05236   0.00002   0.00022   0.00003   0.00025  -1.05211
   D31        3.14136   0.00000   0.00022  -0.00006   0.00016   3.14153
   D32       -2.08818  -0.00001   0.00000  -0.00067  -0.00067  -2.08884
   D33        2.09071   0.00000   0.00000  -0.00055  -0.00055   2.09016
   D34        0.00125  -0.00001  -0.00001  -0.00063  -0.00064   0.00061
   D35        0.01895  -0.00002   0.00024  -0.00211  -0.00187   0.01708
   D36       -3.13788   0.00003   0.00008   0.00107   0.00115  -3.13673
   D37       -3.12791  -0.00002  -0.00029  -0.00077  -0.00106  -3.12898
   D38       -0.00155   0.00003  -0.00045   0.00241   0.00196   0.00040
   D39       -0.00209   0.00001   0.00035  -0.00018   0.00017  -0.00192
   D40        3.13642   0.00006   0.00098   0.00020   0.00117   3.13759
   D41       -3.13895   0.00001   0.00082  -0.00138  -0.00055  -3.13951
   D42       -0.00045   0.00005   0.00145  -0.00100   0.00045   0.00000
   D43       -0.95316   0.00001   0.00122  -0.00280  -0.00158  -0.95475
   D44       -3.04451   0.00002   0.00126  -0.00287  -0.00161  -3.04612
   D45        1.14335   0.00001   0.00123  -0.00289  -0.00166   1.14169
   D46        2.20684  -0.00006   0.00141  -0.00664  -0.00523   2.20161
   D47        0.11549  -0.00005   0.00145  -0.00671  -0.00526   0.11023
   D48       -1.97983  -0.00006   0.00142  -0.00673  -0.00531  -1.98514
   D49        0.00314  -0.00011  -0.00069  -0.00316  -0.00384  -0.00070
   D50        3.14139   0.00001   0.00042  -0.00058  -0.00016   3.14122
   D51        3.12922  -0.00005  -0.00085   0.00008  -0.00077   3.12845
   D52       -0.01572   0.00007   0.00026   0.00266   0.00291  -0.01281
   D53        3.14057  -0.00007  -0.00116  -0.00044  -0.00160   3.13897
   D54        0.00226  -0.00012  -0.00183  -0.00084  -0.00267  -0.00041
   D55       -0.00332   0.00014   0.00153   0.00247   0.00401   0.00069
   D56       -3.14152   0.00002   0.00041  -0.00014   0.00027  -3.14124
         Item               Value     Threshold  Converged?
 Maximum Force            0.000492     0.000450     NO 
 RMS     Force            0.000092     0.000300     YES
 Maximum Displacement     0.006532     0.001800     NO 
 RMS     Displacement     0.001569     0.001200     NO 
 Predicted change in Energy=-2.844987D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0       -1.807015    0.821058    0.081015
      2          6           0       -1.764565   -0.475894   -0.314781
      3          6           0       -0.616092    1.618382    0.397908
      4          6           0       -3.117567    1.508292    0.211927
      5          8           0       -2.876151   -1.167031   -0.595384
      6          7           0       -0.629466   -1.163564   -0.455523
      7          8           0       -0.733916    2.794520    0.748743
      8          6           0        0.570811    0.836595    0.233991
      9          7           0        1.909938    1.150544    0.410991
     10          6           0        0.563274   -0.493574   -0.175290
     11          6           0       -0.618547   -2.585953   -0.893000
     12          7           0        1.818139   -1.006671   -0.257544
     13          6           0        2.445515    2.448812    0.857960
     14          6           0        2.616242    0.019265    0.105200
     15          1           0       -2.911080    2.527018    0.539267
     16          1           0       -3.735129    1.022438    0.972926
     17          1           0       -3.627837    1.557002   -0.754508
     18          1           0       -3.745372   -0.723895   -0.517522
     19          1           0       -1.070875   -2.668607   -1.881855
     20          1           0       -1.177416   -3.192931   -0.179916
     21          1           0        0.426060   -2.895171   -0.922902
     22          1           0        2.073765    3.244382    0.211205
     23          1           0        3.534164    2.412671    0.804756
     24          1           0        2.133989    2.647690    1.884420
     25          1           0        3.691613   -0.033888    0.153032
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  N    0.000000
     2  C    1.356665   0.000000
     3  C    1.467803   2.492571   0.000000
     4  C    1.485590   2.458664   2.510794   0.000000
     5  O    2.356494   1.338668   3.721965   2.804886   0.000000
     6  N    2.369222   1.334596   2.909939   3.711462   2.251037
     7  O    2.343492   3.590115   1.232992   2.761222   4.699972
     8  C    2.382792   2.734549   1.430663   3.749106   4.072336
     9  N    3.746089   4.083383   2.569021   5.044147   5.412078
    10  C    2.722539   2.332082   2.485924   4.207850   3.529825
    11  C    3.737497   2.469827   4.398054   4.922277   2.683038
    12  N    4.073936   3.622261   3.639505   5.559374   4.709163
    13  C    4.619224   5.258707   3.205416   5.678892   6.595958
    14  C    4.495404   4.428661   3.618126   5.924961   5.662553
    15  H    2.083088   3.325864   2.472362   1.089766   3.864537
    16  H    2.133937   2.790396   3.227103   1.093873   2.826874
    17  H    2.134270   2.792455   3.225282   1.093958   2.830319
    18  H    2.549971   2.006540   4.014557   2.430822   0.978763
    19  H    4.070936   2.782969   4.876722   5.100917   2.677454
    20  H    4.071435   2.783024   4.878289   5.100905   2.676301
    21  H    4.450261   3.319872   4.816926   5.765034   3.741435
    22  H    4.577106   5.371210   3.148660   5.473932   6.679283
    23  H    5.620073   6.137890   4.245119   6.739055   7.474409
    24  H    4.703230   5.458204   3.291221   5.627993   6.767794
    25  H    5.565162   5.494006   4.620204   6.981886   6.706688
                    6          7          8          9         10
     6  N    0.000000
     7  O    4.138549   0.000000
     8  C    2.432432   2.408475   0.000000
     9  N    3.543235   3.131564   1.386778   0.000000
    10  C    1.396440   3.653506   1.391732   2.204621   0.000000
    11  C    1.488186   5.626554   3.794537   4.696279   2.507958
    12  N    2.460606   4.687712   2.279268   2.260296   1.358205
    13  C    4.922398   3.200034   2.550117   1.473813   3.642537
    14  C    3.499731   4.397697   2.206446   1.368271   2.134563
    15  H    4.451490   2.203516   3.882562   5.015312   4.658938
    16  H    4.057612   3.492537   4.372835   5.674413   4.700315
    17  H    4.059692   3.487979   4.373187   5.673672   4.701677
    18  H    3.147383   4.801202   4.650734   6.029775   4.328348
    19  H    2.120005   6.072836   4.411164   5.359879   3.211475
    20  H    2.120033   6.075251   4.411881   5.361595   3.211938
    21  H    2.081116   6.042559   3.909658   4.510983   2.519011
    22  H    5.213633   2.893854   2.838456   2.109719   4.050097
    23  H    5.631480   4.285492   3.404593   2.094308   4.270005
    24  H    5.257155   3.088074   2.906460   2.112496   4.071498
    25  H    4.507575   5.285837   3.240942   2.154945   3.178933
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.972436   0.000000
    13  C    6.148430   3.684876   0.000000
    14  C    4.271700   1.349480   2.549214   0.000000
    15  H    5.783560   5.957129   5.366637   6.085107   0.000000
    16  H    5.120083   6.039050   6.344140   6.488391   1.769429
    17  H    5.122409   6.039706   6.346730   6.487855   1.768764
    18  H    3.658589   5.576756   7.091198   6.435076   3.518704
    19  H    1.090535   3.707671   6.786719   4.976734   6.020191
    20  H    1.090526   3.709328   6.784694   4.979090   6.020019
    21  H    1.089823   2.438651   5.983964   3.787853   6.532578
    22  H    6.516181   4.284451   1.090606   3.272140   5.046872
    23  H    6.716667   3.970532   1.090547   2.657132   6.451723
    24  H    6.533111   4.247602   1.090973   3.210422   5.222713
    25  H    5.117098   2.150531   2.865918   1.077746   7.092460
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.811436   0.000000
    18  H    2.295914   2.296185   0.000000
    19  H    5.373252   5.066037   3.577183   0.000000
    20  H    5.063623   5.375554   3.578340   1.784058   0.000000
    21  H    6.021405   6.023643   4.720129   1.792132   1.792156
    22  H    6.265820   6.023962   7.081004   7.016630   7.222337
    23  H    7.402948   7.379548   8.036050   7.365029   7.388595
    24  H    6.157826   6.430567   7.190535   7.260785   7.024225
    25  H    7.546162   7.545125   7.498967   5.810663   5.813592
                   21         22         23         24         25
    21  H    0.000000
    22  H    6.457186   0.000000
    23  H    6.388920   1.782361   0.000000
    24  H    6.443709   1.777447   1.783647   0.000000
    25  H    4.473076   3.656211   2.536768   3.551727   0.000000
 Stoichiometry    C8H11N4O2(1+)
 Framework group  C1[X(C8H11N4O2)]
 Deg. of freedom    69
 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          7           0       -1.240888    1.095724    0.000025
      2          6           0       -1.752847   -0.160634    0.000924
      3          6           0        0.196567    1.392647   -0.002840
      4          6           0       -2.158023    2.264415    0.001091
      5          8           0       -3.072182   -0.387320    0.002489
      6          7           0       -0.997599   -1.260973    0.001061
      7          8           0        0.587089    2.562153   -0.006648
      8          6           0        0.960057    0.182740   -0.000249
      9          7           0        2.328763   -0.040395   -0.003395
     10          6           0        0.387824   -1.085907    0.000521
     11          6           0       -1.592162   -2.625228    0.000924
     12          7           0        1.327334   -2.066741   -0.001966
     13          6           0        3.377235    0.995298    0.009705
     14          6           0        2.499445   -1.397977   -0.004850
     15          1           0       -1.534309    3.158042    0.001793
     16          1           0       -2.771603    2.274148    0.906620
     17          1           0       -2.771155    2.276679   -0.904814
     18          1           0       -3.686724    0.374452   -0.001635
     19          1           0       -2.205187   -2.757626   -0.891229
     20          1           0       -2.205513   -2.757714    0.892829
     21          1           0       -0.759565   -3.328431    0.001011
     22          1           0        3.223311    1.687515   -0.818887
     23          1           0        4.347655    0.508929   -0.095287
     24          1           0        3.343232    1.549025    0.949094
     25          1           0        3.468757   -1.869106   -0.007663
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0419319      0.6823601      0.4156185
 Standard basis: SDD (6D, 10F)
 There are   162 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   162 basis functions,   380 primitive gaussians,   162 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       938.5119975280 Hartrees.
 NAtoms=   25 NActive=   25 NUniq=   25 SFac= 7.50D-01 NAtFMM=   80 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    5671 NPrTT=   29247 LenC2=    5337 LenP2D=   18442.
 LDataN:  DoStor=T MaxTD1= 2 Len=   12
 NBasis=   162 RedAO= T  NBF=   162
 NBsUse=   162 1.00D-06 NBFU=   162
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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)
       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)
 Requested convergence on RMS density matrix=1.00D-08 within  64 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) =  -680.336490752     A.U. after    9 cycles
             Convg  =    0.7425D-08             -V/T =  2.0048
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    5671 NPrTT=   29247 LenC2=    5337 LenP2D=   18442.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 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        7           0.000297906    0.000312235    0.000081906
      2        6          -0.000146319   -0.000309802   -0.000043544
      3        6          -0.000286241   -0.000189893    0.000019511
      4        6          -0.000081729   -0.000040360   -0.000096834
      5        8           0.000114696    0.000192401    0.000014530
      6        7          -0.000387800   -0.000136956   -0.000086734
      7        8           0.000042798    0.000109941    0.000027392
      8        6           0.000087271   -0.000203974    0.000000492
      9        7          -0.000134380    0.000111269   -0.000014070
     10        6           0.000124743    0.000336099    0.000094112
     11        6           0.000061243   -0.000041606    0.000005922
     12        7           0.000132858    0.000072008   -0.000146662
     13        6           0.000063091    0.000028883   -0.000093300
     14        6           0.000066436   -0.000216753    0.000133729
     15        1          -0.000021756    0.000020805    0.000049436
     16        1          -0.000007495    0.000012473    0.000048662
     17        1           0.000010066   -0.000019403   -0.000017524
     18        1           0.000074142   -0.000067806    0.000008876
     19        1          -0.000024125    0.000004636   -0.000027936
     20        1          -0.000029833   -0.000005439    0.000026098
     21        1           0.000021212    0.000007550   -0.000004009
     22        1           0.000003584    0.000026890   -0.000024712
     23        1           0.000026699   -0.000019912    0.000014011
     24        1          -0.000031824   -0.000008266    0.000017072
     25        1           0.000024757    0.000024982    0.000013577
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000387800 RMS     0.000119206

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000309739 RMS     0.000058912
 Search for a local minimum.
 Step number  10 out of a maximum of  136
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points    3    4    5    6    7
                                                      8    9   10
 DE= -2.75D-06 DEPred=-2.84D-06 R= 9.67D-01
 SS=  1.41D+00  RLast= 1.44D-02 DXNew= 1.4270D+00 4.3162D-02
 Trust test= 9.67D-01 RLast= 1.44D-02 DXMaxT set to 8.49D-01
     Eigenvalues ---    0.00217   0.00237   0.00307   0.01113   0.01165
     Eigenvalues ---    0.01252   0.01482   0.01550   0.01702   0.01873
     Eigenvalues ---    0.01965   0.02020   0.02291   0.02612   0.04457
     Eigenvalues ---    0.05812   0.06980   0.07257   0.07546   0.07561
     Eigenvalues ---    0.07621   0.07711   0.15034   0.15730   0.15997
     Eigenvalues ---    0.16000   0.16000   0.16002   0.16020   0.16050
     Eigenvalues ---    0.16097   0.16125   0.16539   0.20812   0.23750
     Eigenvalues ---    0.24280   0.24980   0.25001   0.25039   0.25120
     Eigenvalues ---    0.25312   0.27372   0.29906   0.30383   0.30775
     Eigenvalues ---    0.32228   0.32244   0.32250   0.32259   0.32269
     Eigenvalues ---    0.32293   0.32371   0.32432   0.32884   0.34175
     Eigenvalues ---    0.34839   0.35700   0.36915   0.37918   0.43137
     Eigenvalues ---    0.45657   0.48444   0.52961   0.53465   0.54492
     Eigenvalues ---    0.55284   0.59415   0.63496   0.708911000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    10    9    8    7    6
 RFO step:  Lambda=-8.31696764D-07.
 DIIS coeffs:      1.01406      0.05333     -0.09203     -0.02230      0.04694
 Iteration  1 RMS(Cart)=  0.00174957 RMS(Int)=  0.00000291
 Iteration  2 RMS(Cart)=  0.00000326 RMS(Int)=  0.00000080
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000080
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.56373   0.00018   0.00001   0.00045   0.00046   2.56418
    R2        2.77375  -0.00017  -0.00017  -0.00097  -0.00114   2.77260
    R3        2.80736   0.00008   0.00005   0.00018   0.00023   2.80758
    R4        2.52972  -0.00023   0.00005  -0.00027  -0.00022   2.52950
    R5        2.52202  -0.00009  -0.00005  -0.00005  -0.00010   2.52192
    R6        2.33002   0.00011   0.00001   0.00010   0.00011   2.33012
    R7        2.70356   0.00012   0.00004   0.00049   0.00054   2.70410
    R8        2.05936   0.00003  -0.00002   0.00005   0.00003   2.05939
    R9        2.06712   0.00003  -0.00003   0.00007   0.00004   2.06716
   R10        2.06728   0.00001   0.00000   0.00006   0.00005   2.06733
   R11        1.84959  -0.00010   0.00004  -0.00015  -0.00011   1.84949
   R12        2.63889   0.00031  -0.00008   0.00053   0.00044   2.63933
   R13        2.81226   0.00003   0.00004   0.00018   0.00022   2.81248
   R14        2.62063   0.00003  -0.00011  -0.00016  -0.00026   2.62037
   R15        2.62999  -0.00011   0.00002  -0.00031  -0.00029   2.62970
   R16        2.78510   0.00002   0.00002   0.00014   0.00016   2.78526
   R17        2.58566   0.00011   0.00009   0.00044   0.00054   2.58620
   R18        2.56664   0.00013   0.00000   0.00021   0.00021   2.56684
   R19        2.06081   0.00003  -0.00002   0.00006   0.00004   2.06085
   R20        2.06079   0.00004  -0.00002   0.00007   0.00005   2.06084
   R21        2.05947   0.00002  -0.00001   0.00004   0.00003   2.05950
   R22        2.55015  -0.00006  -0.00005  -0.00019  -0.00023   2.54992
   R23        2.06095   0.00003  -0.00001   0.00008   0.00007   2.06102
   R24        2.06084   0.00003  -0.00002   0.00005   0.00003   2.06087
   R25        2.06164   0.00002  -0.00002   0.00005   0.00003   2.06167
   R26        2.03664   0.00002  -0.00001   0.00003   0.00002   2.03666
    A1        2.16144   0.00003  -0.00001   0.00023   0.00023   2.16167
    A2        2.08927  -0.00015  -0.00001  -0.00048  -0.00049   2.08878
    A3        2.03248   0.00011   0.00002   0.00024   0.00026   2.03274
    A4        2.12790   0.00001  -0.00001   0.00000  -0.00001   2.12789
    A5        2.15312   0.00001   0.00000  -0.00008  -0.00007   2.15304
    A6        2.00216  -0.00002   0.00001   0.00008   0.00009   2.00225
    A7        2.09677   0.00006   0.00011   0.00023   0.00035   2.09712
    A8        1.93002   0.00001   0.00005   0.00004   0.00010   1.93012
    A9        2.25639  -0.00007  -0.00018  -0.00027  -0.00044   2.25595
   A10        1.86686   0.00004   0.00003  -0.00013  -0.00010   1.86676
   A11        1.93252   0.00001  -0.00003   0.00011   0.00008   1.93259
   A12        1.93289  -0.00004  -0.00003  -0.00018  -0.00021   1.93268
   A13        1.88937  -0.00004   0.00014  -0.00030  -0.00017   1.88920
   A14        1.88822   0.00002  -0.00005   0.00026   0.00021   1.88843
   A15        1.95092   0.00002  -0.00005   0.00023   0.00018   1.95110
   A16        2.07946   0.00004  -0.00010   0.00040   0.00030   2.07976
   A17        2.04662  -0.00006   0.00001  -0.00019  -0.00018   2.04644
   A18        2.12907   0.00006  -0.00004   0.00032   0.00028   2.12935
   A19        2.10749   0.00000   0.00003  -0.00013  -0.00010   2.10739
   A20        2.29532  -0.00001   0.00002  -0.00001   0.00002   2.29533
   A21        2.15493   0.00000  -0.00008  -0.00008  -0.00016   2.15477
   A22        1.83293   0.00001   0.00006   0.00008   0.00014   1.83307
   A23        2.20067   0.00007  -0.00002   0.00036   0.00034   2.20100
   A24        1.85747   0.00001  -0.00001  -0.00007  -0.00008   1.85739
   A25        2.22498  -0.00009   0.00004  -0.00028  -0.00024   2.22473
   A26        2.12023   0.00001   0.00003   0.00007   0.00009   2.12032
   A27        2.20898  -0.00001   0.00004  -0.00016  -0.00012   2.20886
   A28        1.95398   0.00001  -0.00006   0.00010   0.00003   1.95401
   A29        1.91342  -0.00001  -0.00003  -0.00014  -0.00017   1.91324
   A30        1.91347  -0.00002  -0.00002  -0.00018  -0.00020   1.91327
   A31        1.86115  -0.00001  -0.00003  -0.00015  -0.00017   1.86097
   A32        1.91577   0.00001   0.00003   0.00005   0.00008   1.91585
   A33        1.92963   0.00001   0.00002   0.00018   0.00020   1.92983
   A34        1.92968   0.00002   0.00002   0.00023   0.00024   1.92993
   A35        1.81619   0.00002   0.00005  -0.00007  -0.00001   1.81618
   A36        1.91651   0.00002  -0.00001   0.00013   0.00012   1.91663
   A37        1.89523  -0.00002   0.00000  -0.00023  -0.00024   1.89500
   A38        1.92001  -0.00004  -0.00001  -0.00011  -0.00012   1.91989
   A39        1.91295   0.00001   0.00005   0.00014   0.00020   1.91315
   A40        1.90460   0.00001  -0.00004  -0.00001  -0.00005   1.90456
   A41        1.91452   0.00002   0.00001   0.00008   0.00009   1.91461
   A42        1.96422  -0.00004  -0.00004  -0.00004  -0.00008   1.96413
   A43        2.14829  -0.00001  -0.00006  -0.00029  -0.00035   2.14794
   A44        2.17068   0.00005   0.00010   0.00034   0.00043   2.17111
    D1       -3.14065   0.00000  -0.00041   0.00004  -0.00036  -3.14102
    D2        0.00159  -0.00001  -0.00048  -0.00023  -0.00070   0.00089
    D3        0.00024   0.00000  -0.00020  -0.00033  -0.00053  -0.00029
    D4       -3.14070  -0.00002  -0.00027  -0.00060  -0.00087  -3.14157
    D5        3.13864  -0.00001  -0.00057   0.00088   0.00031   3.13895
    D6       -0.00318   0.00002   0.00076   0.00037   0.00113  -0.00205
    D7       -0.00227   0.00000  -0.00077   0.00125   0.00047  -0.00180
    D8        3.13909   0.00002   0.00056   0.00073   0.00129   3.14039
    D9        3.13997  -0.00001  -0.00066   0.00225   0.00159   3.14155
   D10        1.08494   0.00001  -0.00082   0.00263   0.00181   1.08675
   D11       -1.08937   0.00001  -0.00072   0.00239   0.00167  -1.08770
   D12       -0.00228  -0.00002  -0.00047   0.00190   0.00143  -0.00085
   D13       -2.05730   0.00001  -0.00063   0.00228   0.00165  -2.05565
   D14        2.05158   0.00001  -0.00053   0.00204   0.00151   2.05309
   D15        0.00542  -0.00003   0.00028   0.00097   0.00125   0.00667
   D16       -3.13677  -0.00001   0.00034   0.00122   0.00156  -3.13521
   D17        0.00024   0.00000  -0.00008  -0.00015  -0.00023   0.00001
   D18       -3.14069   0.00000   0.00014  -0.00123  -0.00109   3.14140
   D19       -3.14075  -0.00001  -0.00014  -0.00040  -0.00055  -3.14130
   D20        0.00151  -0.00002   0.00007  -0.00148  -0.00141   0.00009
   D21        3.13973  -0.00003  -0.00055  -0.00073  -0.00129   3.13844
   D22        0.00330  -0.00001  -0.00058  -0.00016  -0.00074   0.00256
   D23       -0.00212   0.00000   0.00094  -0.00131  -0.00037  -0.00249
   D24       -3.13855   0.00002   0.00091  -0.00073   0.00018  -3.13837
   D25       -0.00010   0.00001   0.00026   0.00036   0.00061   0.00051
   D26       -3.13929   0.00001   0.00033  -0.00045  -0.00013  -3.13941
   D27        3.14084   0.00001   0.00004   0.00142   0.00146  -3.14088
   D28        0.00166   0.00001   0.00011   0.00062   0.00073   0.00238
   D29        1.05207   0.00000  -0.00014  -0.00021  -0.00035   1.05172
   D30       -1.05211   0.00001  -0.00015  -0.00007  -0.00022  -1.05233
   D31        3.14153   0.00000  -0.00014  -0.00015  -0.00030   3.14123
   D32       -2.08884  -0.00001   0.00009  -0.00133  -0.00124  -2.09008
   D33        2.09016   0.00000   0.00008  -0.00119  -0.00111   2.08905
   D34        0.00061   0.00000   0.00008  -0.00127  -0.00119  -0.00058
   D35        0.01708  -0.00004  -0.00028  -0.00202  -0.00230   0.01478
   D36       -3.13673  -0.00004  -0.00023  -0.00079  -0.00102  -3.13774
   D37       -3.12898  -0.00005  -0.00026  -0.00251  -0.00277  -3.13175
   D38        0.00040  -0.00006  -0.00020  -0.00128  -0.00149  -0.00108
   D39       -0.00192   0.00000   0.00012  -0.00019  -0.00007  -0.00199
   D40        3.13759   0.00000   0.00006   0.00051   0.00057   3.13816
   D41       -3.13951   0.00001   0.00010   0.00026   0.00035  -3.13915
   D42        0.00000   0.00001   0.00004   0.00095   0.00099   0.00099
   D43       -0.95475  -0.00002  -0.00033  -0.00318  -0.00351  -0.95826
   D44       -3.04612  -0.00003  -0.00038  -0.00330  -0.00368  -3.04980
   D45        1.14169  -0.00002  -0.00039  -0.00318  -0.00357   1.13813
   D46        2.20161  -0.00001  -0.00039  -0.00467  -0.00506   2.19654
   D47        0.11023  -0.00002  -0.00045  -0.00478  -0.00523   0.10500
   D48       -1.98514  -0.00001  -0.00046  -0.00467  -0.00512  -1.99026
   D49       -0.00070   0.00009   0.00031   0.00126   0.00157   0.00087
   D50        3.14122   0.00001   0.00007   0.00034   0.00041  -3.14155
   D51        3.12845   0.00009   0.00037   0.00252   0.00289   3.13134
   D52       -0.01281   0.00000   0.00013   0.00160   0.00173  -0.01108
   D53        3.13897   0.00004   0.00008   0.00053   0.00061   3.13958
   D54       -0.00041   0.00004   0.00014  -0.00021  -0.00006  -0.00047
   D55        0.00069  -0.00008  -0.00028  -0.00066  -0.00094  -0.00026
   D56       -3.14124   0.00000  -0.00004   0.00027   0.00024  -3.14101
         Item               Value     Threshold  Converged?
 Maximum Force            0.000310     0.000450     YES
 RMS     Force            0.000059     0.000300     YES
 Maximum Displacement     0.008666     0.001800     NO 
 RMS     Displacement     0.001750     0.001200     NO 
 Predicted change in Energy=-1.294197D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0       -1.806889    0.820998    0.082094
      2          6           0       -1.764622   -0.475871   -0.314820
      3          6           0       -0.616584    1.617572    0.400395
      4          6           0       -3.117718    1.508100    0.212283
      5          8           0       -2.876201   -1.166427   -0.596327
      6          7           0       -0.629618   -1.163489   -0.456076
      7          8           0       -0.734110    2.793429    0.752469
      8          6           0        0.570735    0.836150    0.235283
      9          7           0        1.909720    1.150393    0.411739
     10          6           0        0.563254   -0.493414   -0.175444
     11          6           0       -0.618462   -2.586048   -0.893387
     12          7           0        1.818205   -1.006544   -0.257979
     13          6           0        2.445753    2.449270    0.856662
     14          6           0        2.616209    0.018872    0.105996
     15          1           0       -2.911409    2.527056    0.539074
     16          1           0       -3.735357    1.022754    0.973574
     17          1           0       -3.627633    1.555952   -0.754414
     18          1           0       -3.745350   -0.723095   -0.519494
     19          1           0       -1.071569   -2.668848   -1.881896
     20          1           0       -1.176691   -3.192964   -0.179711
     21          1           0        0.426311   -2.894693   -0.923960
     22          1           0        2.077046    3.243627    0.206619
     23          1           0        3.534515    2.411219    0.806862
     24          1           0        2.131343    2.651377    1.881628
     25          1           0        3.691604   -0.033883    0.153945
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  N    0.000000
     2  C    1.356906   0.000000
     3  C    1.467198   2.492393   0.000000
     4  C    1.485710   2.458627   2.510586   0.000000
     5  O    2.356595   1.338552   3.721555   2.804510   0.000000
     6  N    2.369342   1.334543   2.909985   3.711433   2.250958
     7  O    2.343233   3.590178   1.233049   2.761424   4.699815
     8  C    2.382602   2.734576   1.430947   3.749231   4.072255
     9  N    3.745711   4.083309   2.569163   5.044093   5.411921
    10  C    2.722422   2.332110   2.485935   4.207844   3.529864
    11  C    3.737898   2.470075   4.398215   4.922483   2.683459
    12  N    4.073925   3.622360   3.639730   5.559489   4.709298
    13  C    4.619111   5.258904   3.205902   5.679193   6.596032
    14  C    4.495305   4.428717   3.618489   5.925118   5.662575
    15  H    2.083130   3.325932   2.472370   1.089782   3.864219
    16  H    2.134111   2.790991   3.226311   1.093893   2.827588
    17  H    2.134247   2.791479   3.225491   1.093986   2.828602
    18  H    2.550248   2.006563   4.014236   2.430566   0.978707
    19  H    4.071483   2.783020   4.877423   5.100902   2.677060
    20  H    4.071557   2.783256   4.877652   5.101103   2.677453
    21  H    4.450358   3.319931   4.816854   5.765048   3.741769
    22  H    4.579256   5.372613   3.152340   5.477012   6.680416
    23  H    5.620026   6.137940   4.245788   6.739537   7.474341
    24  H    4.700881   5.457345   3.288451   5.625517   6.766934
    25  H    5.565016   5.494133   4.620446   6.981975   6.706834
                    6          7          8          9         10
     6  N    0.000000
     7  O    4.138683   0.000000
     8  C    2.432567   2.408536   0.000000
     9  N    3.543359   3.131374   1.386638   0.000000
    10  C    1.396673   3.653425   1.391580   2.204509   0.000000
    11  C    1.488301   5.626810   3.794670   4.696386   2.508188
    12  N    2.460836   4.687761   2.279256   2.260370   1.358314
    13  C    4.922724   3.200129   2.550286   1.473896   3.642587
    14  C    3.499899   4.397810   2.206495   1.368556   2.134542
    15  H    4.451630   2.203889   3.882883   5.015447   4.659083
    16  H    4.058223   3.491656   4.372908   5.674403   4.700751
    17  H    4.058627   3.489201   4.373089   5.673330   4.700919
    18  H    3.147341   4.801187   4.650755   6.029674   4.328417
    19  H    2.119997   6.073732   4.411872   5.360545   3.212029
    20  H    2.120008   6.074680   4.411289   5.361016   3.211696
    21  H    2.081098   6.042493   3.909462   4.510800   2.518962
    22  H    5.214198   2.898832   2.840024   2.109906   4.050064
    23  H    5.631479   4.286047   3.404635   2.094222   4.269686
    24  H    5.257468   3.083180   2.905340   2.112498   4.071875
    25  H    4.507892   5.285722   3.240894   2.155011   3.179032
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.972528   0.000000
    13  C    6.148699   3.684954   0.000000
    14  C    4.271705   1.349357   2.549390   0.000000
    15  H    5.783890   5.957421   5.367131   6.085483   0.000000
    16  H    5.120940   6.039604   6.344661   6.488671   1.769351
    17  H    5.121580   6.039038   6.346621   6.487563   1.768934
    18  H    3.658937   5.576906   7.091365   6.435152   3.518452
    19  H    1.090556   3.708255   6.787222   4.977475   6.020259
    20  H    1.090550   3.708903   6.784613   4.978313   6.020343
    21  H    1.089838   2.438444   5.983870   3.787522   6.532703
    22  H    6.516201   4.283316   1.090644   3.271065   5.050612
    23  H    6.716453   3.969976   1.090565   2.656657   6.452524
    24  H    6.533970   4.249277   1.090989   3.212172   5.219891
    25  H    5.117335   2.150668   2.865659   1.077755   7.092708
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.811587   0.000000
    18  H    2.297246   2.294145   0.000000
    19  H    5.373769   5.064939   3.576478   0.000000
    20  H    5.064495   5.374905   3.579625   1.784147   0.000000
    21  H    6.022168   6.022578   4.720401   1.792287   1.792341
    22  H    6.269332   6.026208   7.082543   7.016625   7.222586
    23  H    7.403152   7.380070   8.036142   7.365631   7.387534
    24  H    6.155903   6.427634   7.189435   7.261374   7.024851
    25  H    7.546391   7.544794   7.499121   5.811670   5.813038
                   21         22         23         24         25
    21  H    0.000000
    22  H    6.456168   0.000000
    23  H    6.388222   1.782530   0.000000
    24  H    6.444948   1.777460   1.783729   0.000000
    25  H    4.473058   3.653990   2.535646   3.553860   0.000000
 Stoichiometry    C8H11N4O2(1+)
 Framework group  C1[X(C8H11N4O2)]
 Deg. of freedom    69
 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          7           0       -1.240648    1.095793    0.000266
      2          6           0       -1.752872   -0.160719    0.000701
      3          6           0        0.196189    1.392723   -0.001252
      4          6           0       -2.158268    2.264256    0.000239
      5          8           0       -3.072128   -0.387184    0.001443
      6          7           0       -0.997724   -1.261063    0.000778
      7          8           0        0.587033    2.562184   -0.004380
      8          6           0        0.960052    0.182714    0.000557
      9          7           0        2.328655   -0.040171   -0.003197
     10          6           0        0.387910   -1.085807    0.000393
     11          6           0       -1.592038   -2.625552    0.001508
     12          7           0        1.327487   -2.066728   -0.001986
     13          6           0        3.377367    0.995427    0.007187
     14          6           0        2.499491   -1.398022   -0.003938
     15          1           0       -1.534770    3.158054   -0.000100
     16          1           0       -2.771604    2.274922    0.905947
     17          1           0       -2.771515    2.275112   -0.905640
     18          1           0       -3.686748    0.374445   -0.004021
     19          1           0       -2.205836   -2.758115   -0.890115
     20          1           0       -2.204601   -2.757720    0.894032
     21          1           0       -0.759156   -3.328442    0.001030
     22          1           0        3.225100    1.684146   -0.824670
     23          1           0        4.347780    0.508169   -0.093861
     24          1           0        3.341729    1.553226    0.944121
     25          1           0        3.469017   -1.868733   -0.006623
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0418901      0.6823470      0.4156063
 Standard basis: SDD (6D, 10F)
 There are   162 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   162 basis functions,   380 primitive gaussians,   162 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       938.4990166380 Hartrees.
 NAtoms=   25 NActive=   25 NUniq=   25 SFac= 7.50D-01 NAtFMM=   80 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    5671 NPrTT=   29247 LenC2=    5337 LenP2D=   18442.
 LDataN:  DoStor=T MaxTD1= 2 Len=   12
 NBasis=   162 RedAO= T  NBF=   162
 NBsUse=   162 1.00D-06 NBFU=   162
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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)
       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)
 Requested convergence on RMS density matrix=1.00D-08 within  64 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) =  -680.336492125     A.U. after    9 cycles
             Convg  =    0.5975D-08             -V/T =  2.0048
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    5671 NPrTT=   29247 LenC2=    5337 LenP2D=   18442.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 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        7           0.000014291    0.000076474    0.000018247
      2        6          -0.000046633   -0.000176006   -0.000059006
      3        6           0.000037121   -0.000097940   -0.000068152
      4        6          -0.000023144   -0.000027353   -0.000065574
      5        8           0.000093176    0.000121739    0.000000775
      6        7          -0.000244900   -0.000067736   -0.000000857
      7        8           0.000027545    0.000066362    0.000046871
      8        6          -0.000096749   -0.000012953   -0.000084496
      9        7           0.000044937   -0.000030690    0.000093832
     10        6           0.000067848    0.000095078    0.000129829
     11        6           0.000026531    0.000056823   -0.000003615
     12        7           0.000054880    0.000031315   -0.000064009
     13        6           0.000007022   -0.000037124   -0.000014029
     14        6           0.000014299    0.000059570   -0.000005103
     15        1          -0.000030843    0.000018917    0.000028331
     16        1           0.000001168   -0.000001427    0.000020894
     17        1           0.000008364    0.000004169    0.000010736
     18        1           0.000037997   -0.000044981    0.000038967
     19        1          -0.000008790   -0.000011835   -0.000014088
     20        1          -0.000011270   -0.000014494    0.000010307
     21        1           0.000001212   -0.000009218   -0.000006079
     22        1           0.000003109    0.000005189   -0.000027981
     23        1           0.000015303    0.000000626    0.000012862
     24        1          -0.000008361    0.000000611    0.000000315
     25        1           0.000015885   -0.000005115    0.000001021
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000244900 RMS     0.000057307

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000162398 RMS     0.000032340
 Search for a local minimum.
 Step number  11 out of a maximum of  136
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points    3    4    5    6    7
                                                      8    9   10   11
 DE= -1.37D-06 DEPred=-1.29D-06 R= 1.06D+00
 SS=  1.41D+00  RLast= 1.39D-02 DXNew= 1.4270D+00 4.1726D-02
 Trust test= 1.06D+00 RLast= 1.39D-02 DXMaxT set to 8.49D-01
     Eigenvalues ---    0.00195   0.00235   0.00308   0.01028   0.01116
     Eigenvalues ---    0.01179   0.01471   0.01596   0.01713   0.01868
     Eigenvalues ---    0.01967   0.02093   0.02298   0.02874   0.04999
     Eigenvalues ---    0.05757   0.06978   0.07255   0.07548   0.07564
     Eigenvalues ---    0.07618   0.07709   0.15322   0.15555   0.15993
     Eigenvalues ---    0.16000   0.16001   0.16013   0.16029   0.16090
     Eigenvalues ---    0.16120   0.16183   0.16646   0.20781   0.23264
     Eigenvalues ---    0.24312   0.24977   0.25012   0.25020   0.25085
     Eigenvalues ---    0.25358   0.27153   0.30018   0.30518   0.30723
     Eigenvalues ---    0.32231   0.32242   0.32247   0.32253   0.32260
     Eigenvalues ---    0.32293   0.32360   0.32433   0.32849   0.34244
     Eigenvalues ---    0.35368   0.35767   0.36926   0.38084   0.43319
     Eigenvalues ---    0.45722   0.48305   0.52427   0.53228   0.53749
     Eigenvalues ---    0.55190   0.59145   0.63568   0.706521000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    11   10    9    8    7
 RFO step:  Lambda=-2.51869365D-07.
 DIIS coeffs:      1.11980      0.01319     -0.10290     -0.12446      0.09437
 Iteration  1 RMS(Cart)=  0.00106302 RMS(Int)=  0.00000131
 Iteration  2 RMS(Cart)=  0.00000135 RMS(Int)=  0.00000024
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000024
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.56418   0.00007   0.00011   0.00021   0.00032   2.56450
    R2        2.77260   0.00003  -0.00034  -0.00011  -0.00045   2.77215
    R3        2.80758   0.00004   0.00004   0.00014   0.00017   2.80776
    R4        2.52950  -0.00016  -0.00011  -0.00020  -0.00032   2.52918
    R5        2.52192  -0.00010   0.00005  -0.00032  -0.00028   2.52165
    R6        2.33012   0.00007  -0.00011   0.00026   0.00016   2.33028
    R7        2.70410  -0.00004   0.00016  -0.00004   0.00012   2.70422
    R8        2.05939   0.00002   0.00003   0.00003   0.00005   2.05944
    R9        2.06716   0.00001   0.00004   0.00000   0.00004   2.06719
   R10        2.06733  -0.00001   0.00003  -0.00005  -0.00003   2.06731
   R11        1.84949  -0.00005  -0.00005  -0.00007  -0.00012   1.84937
   R12        2.63933   0.00016   0.00019   0.00023   0.00042   2.63975
   R13        2.81248  -0.00002   0.00005  -0.00002   0.00003   2.81251
   R14        2.62037   0.00008  -0.00004   0.00003  -0.00001   2.62035
   R15        2.62970  -0.00005  -0.00010  -0.00013  -0.00023   2.62948
   R16        2.78526  -0.00003   0.00006  -0.00008  -0.00001   2.78525
   R17        2.58620  -0.00005   0.00018  -0.00005   0.00013   2.58632
   R18        2.56684   0.00006   0.00007   0.00011   0.00017   2.56702
   R19        2.06085   0.00002   0.00002   0.00002   0.00004   2.06089
   R20        2.06084   0.00002   0.00003   0.00003   0.00006   2.06090
   R21        2.05950   0.00000   0.00003  -0.00002   0.00001   2.05950
   R22        2.54992   0.00000  -0.00005  -0.00005  -0.00010   2.54981
   R23        2.06102   0.00002   0.00002   0.00005   0.00007   2.06108
   R24        2.06087   0.00001   0.00002   0.00002   0.00004   2.06091
   R25        2.06167   0.00000   0.00004  -0.00004   0.00000   2.06167
   R26        2.03666   0.00002   0.00001   0.00003   0.00004   2.03670
    A1        2.16167  -0.00002   0.00009  -0.00005   0.00004   2.16171
    A2        2.08878  -0.00006  -0.00024  -0.00011  -0.00035   2.08843
    A3        2.03274   0.00008   0.00015   0.00016   0.00031   2.03305
    A4        2.12789   0.00000  -0.00009   0.00009   0.00000   2.12789
    A5        2.15304   0.00001  -0.00001   0.00001   0.00000   2.15304
    A6        2.00225  -0.00002   0.00010  -0.00010   0.00000   2.00225
    A7        2.09712   0.00004   0.00004   0.00024   0.00028   2.09740
    A8        1.93012   0.00001   0.00001   0.00006   0.00007   1.93019
    A9        2.25595  -0.00005  -0.00005  -0.00030  -0.00035   2.25559
   A10        1.86676   0.00005  -0.00005   0.00024   0.00019   1.86696
   A11        1.93259  -0.00002   0.00004  -0.00011  -0.00007   1.93252
   A12        1.93268   0.00000  -0.00011   0.00005  -0.00006   1.93263
   A13        1.88920  -0.00003  -0.00003  -0.00026  -0.00030   1.88890
   A14        1.88843  -0.00001   0.00009   0.00003   0.00012   1.88854
   A15        1.95110   0.00001   0.00007   0.00005   0.00012   1.95122
   A16        2.07976   0.00002   0.00011   0.00017   0.00028   2.08004
   A17        2.04644  -0.00002  -0.00008   0.00000  -0.00008   2.04636
   A18        2.12935   0.00001   0.00015   0.00000   0.00014   2.12950
   A19        2.10739   0.00000  -0.00006   0.00000  -0.00006   2.10733
   A20        2.29533  -0.00001   0.00000  -0.00002  -0.00001   2.29532
   A21        2.15477   0.00001  -0.00001  -0.00003  -0.00004   2.15473
   A22        1.83307  -0.00001   0.00001   0.00005   0.00006   1.83313
   A23        2.20100   0.00002   0.00014   0.00009   0.00023   2.20123
   A24        1.85739   0.00002  -0.00003   0.00005   0.00002   1.85741
   A25        2.22473  -0.00004  -0.00010  -0.00013  -0.00023   2.22450
   A26        2.12032  -0.00001   0.00001   0.00000   0.00002   2.12034
   A27        2.20886   0.00003  -0.00009   0.00011   0.00003   2.20888
   A28        1.95401  -0.00002   0.00008  -0.00012  -0.00004   1.95396
   A29        1.91324   0.00001  -0.00009   0.00012   0.00003   1.91327
   A30        1.91327   0.00000  -0.00008  -0.00001  -0.00009   1.91318
   A31        1.86097   0.00001  -0.00005   0.00004   0.00000   1.86097
   A32        1.91585  -0.00001   0.00002  -0.00006  -0.00004   1.91582
   A33        1.92983  -0.00001   0.00009  -0.00005   0.00004   1.92988
   A34        1.92993  -0.00001   0.00009  -0.00004   0.00005   1.92998
   A35        1.81618   0.00003  -0.00006   0.00013   0.00007   1.81624
   A36        1.91663  -0.00002   0.00003  -0.00011  -0.00008   1.91655
   A37        1.89500   0.00001  -0.00011   0.00007  -0.00004   1.89495
   A38        1.91989   0.00000   0.00001  -0.00002  -0.00001   1.91988
   A39        1.91315   0.00000   0.00004   0.00003   0.00006   1.91321
   A40        1.90456   0.00001  -0.00001   0.00005   0.00004   1.90460
   A41        1.91461   0.00000   0.00004  -0.00002   0.00002   1.91463
   A42        1.96413  -0.00002   0.00001  -0.00011  -0.00010   1.96403
   A43        2.14794   0.00002  -0.00010   0.00001  -0.00009   2.14785
   A44        2.17111   0.00001   0.00009   0.00010   0.00019   2.17131
    D1       -3.14102  -0.00001  -0.00023  -0.00085  -0.00108   3.14109
    D2        0.00089   0.00000  -0.00039  -0.00016  -0.00055   0.00034
    D3       -0.00029  -0.00001  -0.00027  -0.00048  -0.00075  -0.00104
    D4       -3.14157   0.00000  -0.00043   0.00021  -0.00022   3.14139
    D5        3.13895   0.00002   0.00031   0.00022   0.00053   3.13948
    D6       -0.00205   0.00000   0.00060   0.00014   0.00073  -0.00132
    D7       -0.00180   0.00001   0.00036  -0.00015   0.00021  -0.00159
    D8        3.14039  -0.00001   0.00064  -0.00023   0.00041   3.14080
    D9        3.14155  -0.00001  -0.00103   0.00009  -0.00094   3.14062
   D10        1.08675   0.00000  -0.00098   0.00032  -0.00065   1.08609
   D11       -1.08770   0.00000  -0.00101   0.00030  -0.00071  -1.08841
   D12       -0.00085  -0.00001  -0.00107   0.00044  -0.00063  -0.00148
   D13       -2.05565   0.00000  -0.00102   0.00067  -0.00035  -2.05600
   D14        2.05309   0.00000  -0.00105   0.00064  -0.00041   2.05268
   D15        0.00667  -0.00003  -0.00085  -0.00026  -0.00111   0.00556
   D16       -3.13521  -0.00004  -0.00071  -0.00090  -0.00160  -3.13681
   D17        0.00001   0.00001  -0.00014   0.00021   0.00007   0.00008
   D18        3.14140   0.00001  -0.00022   0.00018  -0.00004   3.14136
   D19       -3.14130   0.00001  -0.00029   0.00086   0.00057  -3.14073
   D20        0.00009   0.00002  -0.00037   0.00082   0.00046   0.00055
   D21        3.13844   0.00002   0.00003   0.00025   0.00028   3.13872
   D22        0.00256   0.00000  -0.00034  -0.00019  -0.00053   0.00203
   D23       -0.00249   0.00000   0.00034   0.00016   0.00050  -0.00199
   D24       -3.13837  -0.00002  -0.00002  -0.00028  -0.00030  -3.13868
   D25        0.00051   0.00000   0.00040  -0.00026   0.00013   0.00065
   D26       -3.13941   0.00001   0.00033   0.00019   0.00052  -3.13889
   D27       -3.14088  -0.00001   0.00047  -0.00023   0.00024  -3.14064
   D28        0.00238   0.00001   0.00041   0.00022   0.00063   0.00301
   D29        1.05172   0.00000  -0.00010  -0.00060  -0.00070   1.05102
   D30       -1.05233   0.00000  -0.00003  -0.00059  -0.00061  -1.05294
   D31        3.14123   0.00000  -0.00007  -0.00056  -0.00063   3.14060
   D32       -2.09008   0.00000  -0.00018  -0.00063  -0.00081  -2.09089
   D33        2.08905   0.00000  -0.00010  -0.00062  -0.00073   2.08833
   D34       -0.00058   0.00000  -0.00014  -0.00060  -0.00074  -0.00132
   D35        0.01478  -0.00001  -0.00064  -0.00093  -0.00156   0.01322
   D36       -3.13774   0.00000  -0.00008   0.00016   0.00008  -3.13766
   D37       -3.13175   0.00001  -0.00032  -0.00055  -0.00087  -3.13261
   D38       -0.00108   0.00002   0.00023   0.00054   0.00078  -0.00030
   D39       -0.00199   0.00000  -0.00013   0.00027   0.00014  -0.00185
   D40        3.13816  -0.00002  -0.00008  -0.00012  -0.00020   3.13796
   D41       -3.13915  -0.00002  -0.00041  -0.00007  -0.00048  -3.13964
   D42        0.00099  -0.00003  -0.00036  -0.00046  -0.00082   0.00017
   D43       -0.95826  -0.00001  -0.00004  -0.00205  -0.00208  -0.96034
   D44       -3.04980   0.00000  -0.00003  -0.00206  -0.00209  -3.05189
   D45        1.13813   0.00000  -0.00002  -0.00207  -0.00209   1.13604
   D46        2.19654  -0.00002  -0.00071  -0.00336  -0.00407   2.19247
   D47        0.10500  -0.00002  -0.00070  -0.00338  -0.00408   0.10093
   D48       -1.99026  -0.00002  -0.00069  -0.00339  -0.00408  -1.99433
   D49        0.00087   0.00000  -0.00004  -0.00048  -0.00052   0.00035
   D50       -3.14155  -0.00001  -0.00014  -0.00019  -0.00034   3.14130
   D51        3.13134   0.00001   0.00053   0.00063   0.00116   3.13250
   D52       -0.01108   0.00001   0.00042   0.00092   0.00134  -0.00974
   D53        3.13958   0.00001   0.00039  -0.00023   0.00015   3.13974
   D54       -0.00047   0.00003   0.00033   0.00018   0.00051   0.00003
   D55       -0.00026  -0.00002  -0.00017   0.00019   0.00001  -0.00024
   D56       -3.14101  -0.00001  -0.00007  -0.00010  -0.00017  -3.14117
         Item               Value     Threshold  Converged?
 Maximum Force            0.000162     0.000450     YES
 RMS     Force            0.000032     0.000300     YES
 Maximum Displacement     0.005044     0.001800     NO 
 RMS     Displacement     0.001063     0.001200     YES
 Predicted change in Energy=-4.628663D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
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 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0       -1.806799    0.821215    0.081990
      2          6           0       -1.764629   -0.475817   -0.314980
      3          6           0       -0.616693    1.617437    0.400806
      4          6           0       -3.117886    1.508085    0.211865
      5          8           0       -2.876162   -1.166404   -0.595799
      6          7           0       -0.629799   -1.163424   -0.456304
      7          8           0       -0.733869    2.793249    0.753439
      8          6           0        0.570733    0.836140    0.235317
      9          7           0        1.909659    1.150275    0.412362
     10          6           0        0.563256   -0.493239   -0.175601
     11          6           0       -0.618545   -2.586014   -0.893565
     12          7           0        1.818346   -1.006179   -0.258716
     13          6           0        2.445954    2.449233    0.856711
     14          6           0        2.616320    0.019019    0.105734
     15          1           0       -2.912127    2.526868    0.539633
     16          1           0       -3.735816    1.022152    0.972572
     17          1           0       -3.627201    1.556431   -0.755108
     18          1           0       -3.745440   -0.723693   -0.517642
     19          1           0       -1.072339   -2.669021   -1.881764
     20          1           0       -1.176193   -3.192988   -0.179435
     21          1           0        0.426295   -2.894377   -0.924804
     22          1           0        2.079536    3.243008    0.204607
     23          1           0        3.534811    2.409964    0.809532
     24          1           0        2.129319    2.653106    1.880643
     25          1           0        3.691747   -0.033534    0.153622
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  N    0.000000
     2  C    1.357076   0.000000
     3  C    1.466958   2.492352   0.000000
     4  C    1.485802   2.458605   2.510701   0.000000
     5  O    2.356600   1.338385   3.721316   2.804220   0.000000
     6  N    2.369363   1.334397   2.909983   3.711333   2.250692
     7  O    2.343276   3.590373   1.233132   2.761971   4.699864
     8  C    2.382518   2.734589   1.431012   3.749396   4.072103
     9  N    3.745596   4.083332   2.569208   5.044248   5.411791
    10  C    2.722370   2.332119   2.485856   4.207877   3.529775
    11  C    3.738029   2.470061   4.398227   4.922432   2.683429
    12  N    4.073957   3.622453   3.639745   5.559618   4.709321
    13  C    4.619150   5.259068   3.206173   5.679604   6.596025
    14  C    4.495338   4.428835   3.618616   5.925344   5.662574
    15  H    2.083372   3.326144   2.472924   1.089810   3.864034
    16  H    2.134155   2.790570   3.226485   1.093912   2.826406
    17  H    2.134278   2.791580   3.225371   1.093973   2.829006
    18  H    2.550417   2.006520   4.014162   2.430399   0.978645
    19  H    4.071548   2.782844   4.877649   5.100564   2.676815
    20  H    4.071834   2.783460   4.877491   5.101312   2.677741
    21  H    4.450389   3.319860   4.816797   5.764973   3.741705
    22  H    4.580799   5.373755   3.154462   5.479343   6.681506
    23  H    5.620164   6.138105   4.246192   6.740101   7.474352
    24  H    4.699362   5.456533   3.286808   5.623971   6.765816
    25  H    5.565046   5.494292   4.620548   6.982198   6.706897
                    6          7          8          9         10
     6  N    0.000000
     7  O    4.138789   0.000000
     8  C    2.432668   2.408467   0.000000
     9  N    3.543535   3.131124   1.386632   0.000000
    10  C    1.396897   3.653307   1.391459   2.204460   0.000000
    11  C    1.488316   5.626935   3.794719   4.696501   2.508352
    12  N    2.461135   4.687633   2.279198   2.260304   1.358406
    13  C    4.922963   3.200045   2.550422   1.473889   3.642577
    14  C    3.500193   4.397686   2.206559   1.368624   2.134627
    15  H    4.451873   2.204877   3.883489   5.016057   4.659495
    16  H    4.057804   3.492347   4.373158   5.674649   4.700716
    17  H    4.058487   3.489528   4.372919   5.673163   4.700735
    18  H    3.147117   4.801467   4.650739   6.029661   4.328390
    19  H    2.120046   6.074146   4.412241   5.361189   3.212505
    20  H    2.119984   6.074614   4.411082   5.360657   3.211595
    21  H    2.081111   6.042480   3.909412   4.510831   2.519033
    22  H    5.214782   2.901508   2.840853   2.109870   4.050088
    23  H    5.631645   4.286220   3.404762   2.094201   4.269569
    24  H    5.257372   3.080272   2.904764   2.112486   4.071877
    25  H    4.508262   5.285504   3.240946   2.155038   3.179179
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.972768   0.000000
    13  C    6.148848   3.684826   0.000000
    14  C    4.271902   1.349302   2.549300   0.000000
    15  H    5.784128   5.957949   5.368017   6.086157   0.000000
    16  H    5.120421   6.039777   6.345413   6.489015   1.769200
    17  H    5.121625   6.038821   6.346517   6.487391   1.769020
    18  H    3.658829   5.576967   7.091521   6.435232   3.518293
    19  H    1.090577   3.708826   6.787795   4.978144   6.020402
    20  H    1.090582   3.708866   6.784409   4.978099   6.020572
    21  H    1.089841   2.438601   5.983894   3.787624   6.532958
    22  H    6.516374   4.282345   1.090679   3.269865   5.053890
    23  H    6.716450   3.969563   1.090586   2.656233   6.453644
    24  H    6.534169   4.250167   1.090989   3.213391   5.218278
    25  H    5.117653   2.150742   2.865391   1.077775   7.093364
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.811664   0.000000
    18  H    2.295388   2.295503   0.000000
    19  H    5.372718   5.064693   3.576394   0.000000
    20  H    5.064208   5.375484   3.579502   1.784167   0.000000
    21  H    6.021827   6.022402   4.720278   1.792334   1.792403
    22  H    6.272184   6.027641   7.084258   7.017076   7.222833
    23  H    7.403690   7.380450   8.036370   7.366478   7.386791
    24  H    6.155031   6.425528   7.187999   7.261635   7.024752
    25  H    7.546777   7.544587   7.499245   5.812496   5.812910
                   21         22         23         24         25
    21  H    0.000000
    22  H    6.455717   0.000000
    23  H    6.388022   1.782616   0.000000
    24  H    6.445571   1.777514   1.783761   0.000000
    25  H    4.473322   3.652061   2.534862   3.555533   0.000000
 Stoichiometry    C8H11N4O2(1+)
 Framework group  C1[X(C8H11N4O2)]
 Deg. of freedom    69
 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          7           0       -1.240549    1.095876   -0.000095
      2          6           0       -1.752918   -0.160759    0.000511
      3          6           0        0.196061    1.392721   -0.001038
      4          6           0       -2.158558    2.264151   -0.000509
      5          8           0       -3.072022   -0.387117    0.001938
      6          7           0       -0.997923   -1.261031    0.000690
      7          8           0        0.587289    2.562142   -0.003801
      8          6           0        0.960017    0.182695    0.000543
      9          7           0        2.328630   -0.040100   -0.002572
     10          6           0        0.387930   -1.085719    0.000315
     11          6           0       -1.592134   -2.625582    0.001658
     12          7           0        1.327616   -2.066661   -0.002537
     13          6           0        3.377501    0.995335    0.007088
     14          6           0        2.499586   -1.398004   -0.004056
     15          1           0       -1.535469    3.158269    0.000048
     16          1           0       -2.772486    2.274394    0.904826
     17          1           0       -2.771115    2.274998   -0.906837
     18          1           0       -3.686771    0.374337   -0.002184
     19          1           0       -2.206574   -2.758104   -0.889554
     20          1           0       -2.204115   -2.757807    0.894611
     21          1           0       -0.759192   -3.328405    0.000562
     22          1           0        3.226750    1.681987   -0.826797
     23          1           0        4.348003    0.507610   -0.091032
     24          1           0        3.340298    1.555466    0.942569
     25          1           0        3.469211   -1.868554   -0.006787
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0419298      0.6823043      0.4155969
 Standard basis: SDD (6D, 10F)
 There are   162 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   162 basis functions,   380 primitive gaussians,   162 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       938.4918985608 Hartrees.
 NAtoms=   25 NActive=   25 NUniq=   25 SFac= 7.50D-01 NAtFMM=   80 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    5671 NPrTT=   29247 LenC2=    5337 LenP2D=   18442.
 LDataN:  DoStor=T MaxTD1= 2 Len=   12
 NBasis=   162 RedAO= T  NBF=   162
 NBsUse=   162 1.00D-06 NBFU=   162
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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)
       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)
 Requested convergence on RMS density matrix=1.00D-08 within  64 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) =  -680.336492602     A.U. after    8 cycles
             Convg  =    0.9521D-08             -V/T =  2.0048
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    5671 NPrTT=   29247 LenC2=    5337 LenP2D=   18442.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 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        7          -0.000106840   -0.000023994   -0.000012640
      2        6          -0.000027774   -0.000020084    0.000067344
      3        6           0.000119732    0.000038364   -0.000049707
      4        6           0.000026444   -0.000010869   -0.000024634
      5        8           0.000013092    0.000043370   -0.000055846
      6        7           0.000018594   -0.000026650   -0.000004861
      7        8          -0.000009789   -0.000034556    0.000017690
      8        6          -0.000115151    0.000033604    0.000042373
      9        7           0.000099484   -0.000026536   -0.000016689
     10        6           0.000056102   -0.000039936   -0.000011624
     11        6           0.000001967    0.000057536    0.000010987
     12        7          -0.000018358   -0.000026662   -0.000036440
     13        6          -0.000027026   -0.000023673   -0.000009714
     14        6          -0.000040438    0.000099516    0.000043872
     15        1          -0.000002371    0.000004586    0.000006996
     16        1          -0.000002694   -0.000000531    0.000012074
     17        1           0.000005040   -0.000000610    0.000013291
     18        1          -0.000002995   -0.000011260    0.000028504
     19        1           0.000000768   -0.000005867   -0.000001652
     20        1           0.000003245   -0.000011005   -0.000003652
     21        1          -0.000001763   -0.000010098   -0.000004838
     22        1           0.000009299    0.000007065   -0.000008647
     23        1           0.000002078    0.000002561    0.000011619
     24        1          -0.000000746    0.000001981   -0.000007437
     25        1           0.000000101   -0.000016249   -0.000006368
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000119732 RMS     0.000036593

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000062672 RMS     0.000015257
 Search for a local minimum.
 Step number  12 out of a maximum of  136
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points    3    4    5    6    7
                                                      8    9   10   11   12
 DE= -4.77D-07 DEPred=-4.63D-07 R= 1.03D+00
 Trust test= 1.03D+00 RLast= 9.36D-03 DXMaxT set to 8.49D-01
     Eigenvalues ---    0.00185   0.00236   0.00292   0.00791   0.01120
     Eigenvalues ---    0.01187   0.01478   0.01615   0.01716   0.01898
     Eigenvalues ---    0.02053   0.02091   0.02312   0.03317   0.04880
     Eigenvalues ---    0.05655   0.06972   0.07258   0.07550   0.07564
     Eigenvalues ---    0.07591   0.07713   0.15040   0.15882   0.15989
     Eigenvalues ---    0.16000   0.16010   0.16017   0.16056   0.16106
     Eigenvalues ---    0.16174   0.16190   0.16616   0.20893   0.23780
     Eigenvalues ---    0.24571   0.24933   0.24988   0.25032   0.25156
     Eigenvalues ---    0.25497   0.28076   0.29998   0.30680   0.31160
     Eigenvalues ---    0.32189   0.32232   0.32246   0.32252   0.32266
     Eigenvalues ---    0.32294   0.32379   0.32432   0.33146   0.34273
     Eigenvalues ---    0.35124   0.36658   0.37645   0.38037   0.43627
     Eigenvalues ---    0.44855   0.49574   0.52614   0.53305   0.53886
     Eigenvalues ---    0.55306   0.58094   0.63815   0.711441000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    12   11   10    9    8
 RFO step:  Lambda=-6.83076471D-08.
 DIIS coeffs:      1.08180      0.00949     -0.14517      0.02643      0.02745
 Iteration  1 RMS(Cart)=  0.00062743 RMS(Int)=  0.00000050
 Iteration  2 RMS(Cart)=  0.00000053 RMS(Int)=  0.00000005
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.56450  -0.00001   0.00006   0.00003   0.00009   2.56459
    R2        2.77215   0.00006  -0.00003  -0.00001  -0.00004   2.77211
    R3        2.80776  -0.00003   0.00003  -0.00007  -0.00004   2.80772
    R4        2.52918  -0.00002  -0.00009  -0.00004  -0.00013   2.52905
    R5        2.52165   0.00004  -0.00003   0.00009   0.00006   2.52171
    R6        2.33028  -0.00003   0.00003  -0.00006  -0.00003   2.33025
    R7        2.70422  -0.00006   0.00003  -0.00010  -0.00007   2.70415
    R8        2.05944   0.00001   0.00002   0.00001   0.00003   2.05948
    R9        2.06719   0.00001   0.00003   0.00001   0.00004   2.06723
   R10        2.06731  -0.00001   0.00000  -0.00004  -0.00004   2.06727
   R11        1.84937   0.00000  -0.00004   0.00001  -0.00004   1.84933
   R12        2.63975   0.00001   0.00013   0.00004   0.00016   2.63992
   R13        2.81251  -0.00003   0.00000  -0.00008  -0.00008   2.81243
   R14        2.62035   0.00004   0.00004   0.00002   0.00006   2.62041
   R15        2.62948   0.00002  -0.00005   0.00004  -0.00002   2.62946
   R16        2.78525  -0.00002   0.00000  -0.00004  -0.00004   2.78521
   R17        2.58632  -0.00006   0.00001  -0.00007  -0.00006   2.58627
   R18        2.56702  -0.00002   0.00005  -0.00004   0.00001   2.56702
   R19        2.06089   0.00000   0.00002  -0.00001   0.00001   2.06090
   R20        2.06090   0.00000   0.00003   0.00000   0.00003   2.06093
   R21        2.05950   0.00000   0.00001   0.00000   0.00001   2.05951
   R22        2.54981   0.00004   0.00000   0.00002   0.00002   2.54983
   R23        2.06108   0.00001   0.00002   0.00002   0.00004   2.06112
   R24        2.06091   0.00000   0.00002   0.00000   0.00001   2.06092
   R25        2.06167  -0.00001   0.00002  -0.00003  -0.00001   2.06166
   R26        2.03670   0.00000   0.00002  -0.00001   0.00001   2.03671
    A1        2.16171  -0.00002   0.00002  -0.00006  -0.00004   2.16167
    A2        2.08843   0.00002  -0.00009   0.00005  -0.00005   2.08838
    A3        2.03305   0.00000   0.00008   0.00001   0.00009   2.03313
    A4        2.12789  -0.00002   0.00001  -0.00009  -0.00008   2.12782
    A5        2.15304   0.00000   0.00000  -0.00001   0.00000   2.15304
    A6        2.00225   0.00002  -0.00001   0.00009   0.00008   2.00233
    A7        2.09740  -0.00002   0.00001   0.00000   0.00001   2.09741
    A8        1.93019   0.00001  -0.00001   0.00007   0.00006   1.93025
    A9        2.25559   0.00001   0.00000  -0.00006  -0.00007   2.25553
   A10        1.86696   0.00000   0.00004   0.00000   0.00004   1.86700
   A11        1.93252   0.00000   0.00001  -0.00001   0.00000   1.93252
   A12        1.93263   0.00000  -0.00002   0.00000  -0.00002   1.93260
   A13        1.88890  -0.00001  -0.00012  -0.00001  -0.00013   1.88877
   A14        1.88854   0.00000   0.00006  -0.00002   0.00004   1.88859
   A15        1.95122   0.00000   0.00004   0.00003   0.00007   1.95129
   A16        2.08004   0.00001   0.00008   0.00006   0.00014   2.08018
   A17        2.04636   0.00001  -0.00003   0.00003   0.00000   2.04636
   A18        2.12950   0.00000   0.00005   0.00002   0.00007   2.12956
   A19        2.10733  -0.00001  -0.00002  -0.00005  -0.00007   2.10726
   A20        2.29532  -0.00001  -0.00001  -0.00003  -0.00004   2.29528
   A21        2.15473   0.00002   0.00002   0.00004   0.00006   2.15479
   A22        1.83313  -0.00001  -0.00001  -0.00001  -0.00002   1.83311
   A23        2.20123  -0.00001   0.00007  -0.00004   0.00004   2.20127
   A24        1.85741   0.00000   0.00001  -0.00004  -0.00002   1.85739
   A25        2.22450   0.00001  -0.00008   0.00007  -0.00001   2.22449
   A26        2.12034  -0.00002   0.00000  -0.00008  -0.00007   2.12026
   A27        2.20888   0.00001  -0.00002   0.00005   0.00003   2.20892
   A28        1.95396   0.00001   0.00001   0.00003   0.00004   1.95400
   A29        1.91327   0.00001   0.00000   0.00002   0.00002   1.91329
   A30        1.91318   0.00001  -0.00002   0.00006   0.00004   1.91322
   A31        1.86097   0.00001   0.00001   0.00005   0.00006   1.86103
   A32        1.91582  -0.00001  -0.00002  -0.00003  -0.00005   1.91577
   A33        1.92988  -0.00001   0.00001  -0.00003  -0.00002   1.92985
   A34        1.92998  -0.00001   0.00002  -0.00006  -0.00004   1.92994
   A35        1.81624  -0.00001   0.00000  -0.00005  -0.00006   1.81619
   A36        1.91655   0.00001   0.00001   0.00002   0.00003   1.91658
   A37        1.89495   0.00001  -0.00001   0.00001   0.00000   1.89495
   A38        1.91988   0.00000  -0.00001   0.00002   0.00001   1.91989
   A39        1.91321  -0.00001  -0.00001   0.00000  -0.00001   1.91320
   A40        1.90460   0.00000   0.00002  -0.00002   0.00001   1.90460
   A41        1.91463  -0.00001   0.00000  -0.00005  -0.00004   1.91459
   A42        1.96403   0.00002  -0.00001   0.00007   0.00006   1.96409
   A43        2.14785   0.00001   0.00000   0.00002   0.00002   2.14787
   A44        2.17131  -0.00003   0.00002  -0.00010  -0.00008   2.17122
    D1        3.14109   0.00002   0.00006   0.00050   0.00056  -3.14153
    D2        0.00034   0.00000  -0.00004  -0.00028  -0.00032   0.00002
    D3       -0.00104   0.00001  -0.00003   0.00033   0.00030  -0.00074
    D4        3.14139   0.00000  -0.00013  -0.00044  -0.00058   3.14082
    D5        3.13948   0.00001   0.00009   0.00039   0.00048   3.13996
    D6       -0.00132  -0.00001   0.00008   0.00012   0.00020  -0.00111
    D7       -0.00159   0.00001   0.00018   0.00055   0.00073  -0.00085
    D8        3.14080   0.00000   0.00017   0.00028   0.00045   3.14125
    D9        3.14062   0.00000   0.00025  -0.00014   0.00010   3.14072
   D10        1.08609   0.00000   0.00037  -0.00013   0.00024   1.08633
   D11       -1.08841   0.00000   0.00033  -0.00016   0.00017  -1.08824
   D12       -0.00148   0.00000   0.00016  -0.00030  -0.00014  -0.00161
   D13       -2.05600   0.00000   0.00028  -0.00028   0.00000  -2.05600
   D14        2.05268   0.00000   0.00024  -0.00032  -0.00007   2.05261
   D15        0.00556  -0.00003  -0.00083  -0.00116  -0.00199   0.00357
   D16       -3.13681  -0.00002  -0.00073  -0.00045  -0.00118  -3.13799
   D17        0.00008   0.00001  -0.00003   0.00022   0.00019   0.00026
   D18        3.14136   0.00001  -0.00010   0.00028   0.00018   3.14154
   D19       -3.14073  -0.00001  -0.00013  -0.00051  -0.00064  -3.14136
   D20        0.00055  -0.00001  -0.00020  -0.00045  -0.00064  -0.00009
   D21        3.13872   0.00001  -0.00011   0.00012   0.00001   3.13872
   D22        0.00203   0.00001  -0.00006   0.00008   0.00001   0.00204
   D23       -0.00199  -0.00001  -0.00012  -0.00019  -0.00031  -0.00230
   D24       -3.13868  -0.00001  -0.00007  -0.00023  -0.00030  -3.13898
   D25        0.00065   0.00000   0.00005  -0.00002   0.00003   0.00067
   D26       -3.13889   0.00000   0.00000  -0.00007  -0.00007  -3.13896
   D27       -3.14064  -0.00001   0.00012  -0.00008   0.00004  -3.14060
   D28        0.00301   0.00000   0.00007  -0.00013  -0.00006   0.00295
   D29        1.05102   0.00000  -0.00006  -0.00033  -0.00040   1.05063
   D30       -1.05294   0.00000  -0.00004  -0.00034  -0.00038  -1.05332
   D31        3.14060   0.00000  -0.00005  -0.00033  -0.00038   3.14022
   D32       -2.09089   0.00000  -0.00014  -0.00027  -0.00041  -2.09130
   D33        2.08833   0.00000  -0.00011  -0.00027  -0.00038   2.08794
   D34       -0.00132   0.00000  -0.00012  -0.00027  -0.00039  -0.00171
   D35        0.01322   0.00000  -0.00018  -0.00033  -0.00051   0.01271
   D36       -3.13766   0.00000  -0.00013   0.00007  -0.00006  -3.13773
   D37       -3.13261   0.00000  -0.00022  -0.00029  -0.00051  -3.13312
   D38       -0.00030  -0.00001  -0.00017   0.00010  -0.00007  -0.00037
   D39       -0.00185   0.00000   0.00000  -0.00013  -0.00012  -0.00197
   D40        3.13796   0.00000   0.00005  -0.00008  -0.00004   3.13793
   D41       -3.13964   0.00000   0.00004  -0.00016  -0.00012  -3.13976
   D42        0.00017   0.00000   0.00008  -0.00012  -0.00003   0.00014
   D43       -0.96034  -0.00001   0.00002  -0.00161  -0.00158  -0.96192
   D44       -3.05189  -0.00001   0.00004  -0.00163  -0.00159  -3.05348
   D45        1.13604  -0.00001   0.00005  -0.00160  -0.00155   1.13449
   D46        2.19247  -0.00001  -0.00003  -0.00208  -0.00212   2.19036
   D47        0.10093  -0.00001  -0.00002  -0.00211  -0.00213   0.09880
   D48       -1.99433  -0.00001  -0.00001  -0.00207  -0.00208  -1.99642
   D49        0.00035   0.00001   0.00021  -0.00006   0.00015   0.00051
   D50        3.14130   0.00000   0.00003   0.00002   0.00004   3.14134
   D51        3.13250   0.00001   0.00026   0.00034   0.00060   3.13310
   D52       -0.00974   0.00000   0.00008   0.00042   0.00049  -0.00925
   D53        3.13974   0.00001   0.00009   0.00013   0.00021   3.13995
   D54        0.00003   0.00001   0.00004   0.00008   0.00012   0.00016
   D55       -0.00024  -0.00001  -0.00016  -0.00001  -0.00017  -0.00041
   D56       -3.14117   0.00000   0.00003  -0.00009  -0.00006  -3.14123
         Item               Value     Threshold  Converged?
 Maximum Force            0.000063     0.000450     YES
 RMS     Force            0.000015     0.000300     YES
 Maximum Displacement     0.002734     0.001800     NO 
 RMS     Displacement     0.000627     0.001200     YES
 Predicted change in Energy=-1.453353D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0       -1.806841    0.821156    0.082302
      2          6           0       -1.764700   -0.475922   -0.314684
      3          6           0       -0.616704    1.617272    0.401168
      4          6           0       -3.117903    1.508111    0.211767
      5          8           0       -2.876207   -1.166158   -0.596139
      6          7           0       -0.629838   -1.163483   -0.456289
      7          8           0       -0.733818    2.792927    0.754291
      8          6           0        0.570699    0.836044    0.235496
      9          7           0        1.909642    1.150234    0.412552
     10          6           0        0.563308   -0.493256   -0.175648
     11          6           0       -0.618498   -2.585971   -0.893740
     12          7           0        1.818421   -1.006123   -0.258942
     13          6           0        2.445952    2.449293    0.856518
     14          6           0        2.616309    0.019055    0.105790
     15          1           0       -2.912214    2.526934    0.539509
     16          1           0       -3.736025    1.022351    0.972458
     17          1           0       -3.626956    1.556335   -0.755326
     18          1           0       -3.745556   -0.723826   -0.516882
     19          1           0       -1.072784   -2.668964   -1.881723
     20          1           0       -1.175663   -3.193208   -0.179434
     21          1           0        0.426378   -2.894164   -0.925565
     22          1           0        2.080912    3.242711    0.203174
     23          1           0        3.534865    2.409414    0.810979
     24          1           0        2.127960    2.654238    1.879807
     25          1           0        3.691741   -0.033509    0.153676
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  N    0.000000
     2  C    1.357125   0.000000
     3  C    1.466936   2.492349   0.000000
     4  C    1.485783   2.458597   2.510735   0.000000
     5  O    2.356532   1.338316   3.721217   2.804076   0.000000
     6  N    2.369432   1.334429   2.909984   3.711358   2.250719
     7  O    2.343251   3.590376   1.233116   2.762056   4.699771
     8  C    2.382516   2.734600   1.430975   3.749403   4.072049
     9  N    3.745611   4.083386   2.569178   5.044264   5.411790
    10  C    2.722467   2.332221   2.485855   4.207954   3.529855
    11  C    3.738093   2.470099   4.398187   4.922466   2.683595
    12  N    4.074055   3.622564   3.639750   5.559697   4.709442
    13  C    4.619144   5.259106   3.206161   5.679614   6.595989
    14  C    4.495350   4.428887   3.618552   5.925345   5.662611
    15  H    2.083402   3.326196   2.473052   1.089828   3.863925
    16  H    2.134153   2.790642   3.226526   1.093932   2.826544
    17  H    2.134228   2.791457   3.225339   1.093951   2.828592
    18  H    2.550413   2.006522   4.014134   2.430312   0.978625
    19  H    4.071508   2.782766   4.877645   5.100310   2.676469
    20  H    4.072101   2.783684   4.877525   5.101738   2.678511
    21  H    4.450468   3.319923   4.816772   5.765022   3.741870
    22  H    4.581829   5.374490   3.155691   5.480565   6.682069
    23  H    5.620263   6.138214   4.246287   6.740232   7.474392
    24  H    4.698284   5.455868   3.285552   5.622727   6.765162
    25  H    5.565065   5.494345   4.620501   6.982207   6.706940
                    6          7          8          9         10
     6  N    0.000000
     7  O    4.138780   0.000000
     8  C    2.432687   2.408381   0.000000
     9  N    3.543605   3.130991   1.386663   0.000000
    10  C    1.396984   3.653261   1.391450   2.204462   0.000000
    11  C    1.488276   5.626887   3.794675   4.696501   2.508343
    12  N    2.461236   4.687573   2.279223   2.260332   1.358410
    13  C    4.923018   3.199917   2.550454   1.473869   3.642569
    14  C    3.500257   4.397530   2.206540   1.368594   2.134591
    15  H    4.451969   2.205061   3.883582   5.016145   4.659640
    16  H    4.058027   3.492247   4.373293   5.674804   4.701008
    17  H    4.058269   3.489750   4.372740   5.672987   4.700550
    18  H    3.147168   4.801458   4.650734   6.029694   4.328500
    19  H    2.120032   6.074185   4.412339   5.361422   3.212662
    20  H    2.119989   6.074609   4.410989   5.360508   3.211507
    21  H    2.081122   6.042431   3.909392   4.510852   2.519025
    22  H    5.215132   2.903229   2.841449   2.109889   4.050194
    23  H    5.631724   4.286251   3.404843   2.094189   4.269552
    24  H    5.257166   3.078278   2.904247   2.112470   4.071824
    25  H    4.508319   5.285361   3.240945   2.155027   3.179137
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.972788   0.000000
    13  C    6.148834   3.684827   0.000000
    14  C    4.271908   1.349312   2.549250   0.000000
    15  H    5.784214   5.958097   5.368097   6.086225   0.000000
    16  H    5.120708   6.040109   6.345585   6.489211   1.769147
    17  H    5.121394   6.038603   6.346309   6.487150   1.769045
    18  H    3.658975   5.577102   7.091523   6.435287   3.518219
    19  H    1.090583   3.709114   6.787933   4.978460   6.020235
    20  H    1.090597   3.708666   6.784329   4.977855   6.021006
    21  H    1.089845   2.438620   5.983898   3.787655   6.533065
    22  H    6.516408   4.281944   1.090700   3.269265   5.055369
    23  H    6.716425   3.969484   1.090594   2.656097   6.453861
    24  H    6.534171   4.250683   1.090982   3.214002   5.216892
    25  H    5.117646   2.150711   2.865360   1.077780   7.093444
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.811705   0.000000
    18  H    2.295073   2.295660   0.000000
    19  H    5.372616   5.064160   3.576319   0.000000
    20  H    5.064903   5.375746   3.579953   1.784152   0.000000
    21  H    6.022223   6.022079   4.720426   1.792328   1.792394
    22  H    6.273639   6.028461   7.085169   7.017158   7.223069
    23  H    7.403773   7.380565   8.036475   7.366885   7.386431
    24  H    6.154077   6.424048   7.187046   7.261567   7.024744
    25  H    7.546982   7.544350   7.499304   5.812845   5.812596
                   21         22         23         24         25
    21  H    0.000000
    22  H    6.455445   0.000000
    23  H    6.387974   1.782636   0.000000
    24  H    6.445949   1.777530   1.783736   0.000000
    25  H    4.473332   3.651143   2.534666   3.556532   0.000000
 Stoichiometry    C8H11N4O2(1+)
 Framework group  C1[X(C8H11N4O2)]
 Deg. of freedom    69
 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          7           0       -1.240587    1.095886    0.000046
      2          6           0       -1.752967   -0.160798    0.000799
      3          6           0        0.196013    1.392675   -0.000874
      4          6           0       -2.158644    2.264098   -0.000900
      5          8           0       -3.072019   -0.387049    0.001560
      6          7           0       -0.997945   -1.261090    0.000805
      7          8           0        0.587291    2.562064   -0.003262
      8          6           0        0.959974    0.182696    0.000635
      9          7           0        2.328631   -0.040019   -0.002482
     10          6           0        0.387992   -1.085755    0.000313
     11          6           0       -1.592035   -2.625649    0.001716
     12          7           0        1.327722   -2.066662   -0.002639
     13          6           0        3.377460    0.995434    0.006652
     14          6           0        2.499635   -1.397886   -0.003968
     15          1           0       -1.535631    3.158290   -0.000484
     16          1           0       -2.772672    2.274651    0.904389
     17          1           0       -2.771042    2.274584   -0.907315
     18          1           0       -3.686808    0.374354   -0.001473
     19          1           0       -2.206891   -2.758022   -0.889240
     20          1           0       -2.203626   -2.758175    0.894909
     21          1           0       -0.759077   -3.328458    0.000074
     22          1           0        3.227588    1.680812   -0.828466
     23          1           0        4.348079    0.507569   -0.089689
     24          1           0        3.339307    1.557003    0.941224
     25          1           0        3.469273   -1.868423   -0.006661
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0419386      0.6822971      0.4155956
 Standard basis: SDD (6D, 10F)
 There are   162 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   162 basis functions,   380 primitive gaussians,   162 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       938.4905042789 Hartrees.
 NAtoms=   25 NActive=   25 NUniq=   25 SFac= 7.50D-01 NAtFMM=   80 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    5671 NPrTT=   29247 LenC2=    5337 LenP2D=   18442.
 LDataN:  DoStor=T MaxTD1= 2 Len=   12
 NBasis=   162 RedAO= T  NBF=   162
 NBsUse=   162 1.00D-06 NBFU=   162
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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)
       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)
 Requested convergence on RMS density matrix=1.00D-08 within  64 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) =  -680.336492780     A.U. after    7 cycles
             Convg  =    0.7803D-08             -V/T =  2.0048
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    5671 NPrTT=   29247 LenC2=    5337 LenP2D=   18442.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 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        7          -0.000087269   -0.000071183   -0.000025706
      2        6           0.000031558    0.000055167   -0.000001057
      3        6           0.000097239    0.000025403    0.000002015
      4        6           0.000027897    0.000002049    0.000012970
      5        8          -0.000001932   -0.000023260   -0.000034664
      6        7           0.000048546    0.000019097    0.000032171
      7        8          -0.000015464    0.000001930    0.000003609
      8        6          -0.000070526    0.000028105    0.000025441
      9        7           0.000069721   -0.000036498   -0.000017349
     10        6          -0.000008041   -0.000063170   -0.000023305
     11        6          -0.000015732    0.000030838    0.000000457
     12        7          -0.000036728   -0.000020077   -0.000004622
     13        6          -0.000023800   -0.000008987   -0.000001922
     14        6          -0.000007526    0.000083084    0.000013139
     15        1           0.000002732   -0.000005609    0.000000862
     16        1          -0.000001808    0.000002870   -0.000000228
     17        1          -0.000004041   -0.000001547    0.000005300
     18        1          -0.000012800    0.000002389    0.000027663
     19        1           0.000002735   -0.000003013    0.000000951
     20        1           0.000007427   -0.000005048   -0.000006332
     21        1          -0.000003495   -0.000004900   -0.000001019
     22        1           0.000006723    0.000000587   -0.000002001
     23        1          -0.000001149    0.000000587    0.000007836
     24        1          -0.000001620    0.000002130   -0.000006890
     25        1          -0.000002646   -0.000010942   -0.000007319
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000097239 RMS     0.000029215

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000056179 RMS     0.000013200
 Search for a local minimum.
 Step number  13 out of a maximum of  136
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points    3    4    5    6    7
                                                      8    9   10   11   12
                                                     13
 DE= -1.78D-07 DEPred=-1.45D-07 R= 1.23D+00
 Trust test= 1.23D+00 RLast= 5.62D-03 DXMaxT set to 8.49D-01
     Eigenvalues ---    0.00161   0.00235   0.00276   0.00593   0.01119
     Eigenvalues ---    0.01189   0.01470   0.01586   0.01729   0.01962
     Eigenvalues ---    0.02079   0.02182   0.02356   0.03447   0.04838
     Eigenvalues ---    0.05844   0.06977   0.07268   0.07546   0.07565
     Eigenvalues ---    0.07628   0.07713   0.14757   0.15870   0.15960
     Eigenvalues ---    0.16001   0.16002   0.16024   0.16056   0.16096
     Eigenvalues ---    0.16177   0.16243   0.16616   0.20766   0.24168
     Eigenvalues ---    0.24496   0.24983   0.25022   0.25199   0.25213
     Eigenvalues ---    0.25860   0.27789   0.29951   0.30454   0.30842
     Eigenvalues ---    0.32232   0.32239   0.32252   0.32261   0.32294
     Eigenvalues ---    0.32320   0.32379   0.32454   0.33244   0.34242
     Eigenvalues ---    0.35057   0.36060   0.37058   0.38183   0.43743
     Eigenvalues ---    0.45630   0.51056   0.53122   0.53645   0.54948
     Eigenvalues ---    0.56329   0.61099   0.65706   0.715281000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    13   12   11   10    9
 RFO step:  Lambda=-4.61119732D-08.
 DIIS coeffs:      1.46988     -0.32900     -0.19716      0.01980      0.03648
 Iteration  1 RMS(Cart)=  0.00085253 RMS(Int)=  0.00000102
 Iteration  2 RMS(Cart)=  0.00000106 RMS(Int)=  0.00000003
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000003
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.56459  -0.00004   0.00005  -0.00004   0.00002   2.56461
    R2        2.77211   0.00006   0.00003   0.00004   0.00008   2.77218
    R3        2.80772  -0.00002  -0.00001  -0.00006  -0.00007   2.80765
    R4        2.52905   0.00002  -0.00009   0.00000  -0.00009   2.52896
    R5        2.52171   0.00000  -0.00001   0.00000  -0.00001   2.52170
    R6        2.33025   0.00000   0.00001  -0.00002  -0.00001   2.33025
    R7        2.70415  -0.00003  -0.00007  -0.00003  -0.00010   2.70405
    R8        2.05948   0.00000   0.00002   0.00000   0.00002   2.05950
    R9        2.06723   0.00000   0.00002   0.00001   0.00003   2.06726
   R10        2.06727   0.00000  -0.00003   0.00001  -0.00002   2.06725
   R11        1.84933   0.00001  -0.00003   0.00001  -0.00001   1.84932
   R12        2.63992  -0.00005   0.00011  -0.00004   0.00007   2.63998
   R13        2.81243  -0.00002  -0.00005  -0.00004  -0.00009   2.81234
   R14        2.62041   0.00002   0.00006   0.00002   0.00008   2.62049
   R15        2.62946   0.00002  -0.00002   0.00002   0.00000   2.62946
   R16        2.78521  -0.00001  -0.00004  -0.00002  -0.00006   2.78515
   R17        2.58627  -0.00005  -0.00006  -0.00004  -0.00011   2.58616
   R18        2.56702  -0.00002   0.00001  -0.00003  -0.00002   2.56701
   R19        2.06090   0.00000   0.00001   0.00000   0.00001   2.06092
   R20        2.06093   0.00000   0.00002   0.00000   0.00002   2.06095
   R21        2.05951   0.00000   0.00000   0.00001   0.00001   2.05952
   R22        2.54983   0.00004   0.00002   0.00004   0.00006   2.54989
   R23        2.06112   0.00000   0.00002   0.00001   0.00004   2.06116
   R24        2.06092   0.00000   0.00001   0.00001   0.00002   2.06094
   R25        2.06166  -0.00001  -0.00001   0.00000  -0.00001   2.06164
   R26        2.03671   0.00000   0.00001   0.00000   0.00001   2.03672
    A1        2.16167  -0.00001  -0.00004  -0.00003  -0.00006   2.16161
    A2        2.08838   0.00003  -0.00003   0.00006   0.00003   2.08841
    A3        2.03313  -0.00002   0.00006  -0.00003   0.00003   2.03316
    A4        2.12782   0.00001  -0.00002   0.00000  -0.00003   2.12779
    A5        2.15304   0.00001   0.00001   0.00002   0.00003   2.15307
    A6        2.00233  -0.00001   0.00002  -0.00002   0.00000   2.00233
    A7        2.09741  -0.00001   0.00002  -0.00004  -0.00002   2.09739
    A8        1.93025  -0.00001   0.00003  -0.00002   0.00001   1.93025
    A9        2.25553   0.00002  -0.00004   0.00006   0.00002   2.25554
   A10        1.86700  -0.00001   0.00007  -0.00007   0.00000   1.86700
   A11        1.93252   0.00001  -0.00002   0.00007   0.00005   1.93257
   A12        1.93260   0.00000   0.00000  -0.00002  -0.00002   1.93259
   A13        1.88877   0.00000  -0.00010  -0.00001  -0.00012   1.88866
   A14        1.88859   0.00000   0.00002   0.00003   0.00005   1.88864
   A15        1.95129  -0.00001   0.00003  -0.00001   0.00002   1.95131
   A16        2.08018  -0.00001   0.00008  -0.00003   0.00005   2.08023
   A17        2.04636   0.00002   0.00000   0.00002   0.00003   2.04639
   A18        2.12956  -0.00002   0.00003  -0.00003   0.00000   2.12956
   A19        2.10726   0.00000  -0.00003   0.00001  -0.00002   2.10724
   A20        2.29528   0.00000  -0.00003  -0.00002  -0.00004   2.29524
   A21        2.15479   0.00001   0.00004   0.00005   0.00009   2.15488
   A22        1.83311  -0.00001  -0.00001  -0.00004  -0.00005   1.83306
   A23        2.20127  -0.00003   0.00002  -0.00009  -0.00007   2.20120
   A24        1.85739   0.00001   0.00000   0.00002   0.00002   1.85741
   A25        2.22449   0.00002  -0.00002   0.00007   0.00005   2.22454
   A26        2.12026  -0.00001  -0.00004  -0.00005  -0.00009   2.12017
   A27        2.20892   0.00001   0.00003   0.00002   0.00005   2.20897
   A28        1.95400   0.00000   0.00000   0.00003   0.00004   1.95404
   A29        1.91329   0.00000   0.00004   0.00000   0.00004   1.91333
   A30        1.91322   0.00001   0.00003   0.00005   0.00007   1.91330
   A31        1.86103   0.00001   0.00004   0.00002   0.00006   1.86109
   A32        1.91577   0.00000  -0.00004  -0.00001  -0.00005   1.91572
   A33        1.92985   0.00000  -0.00003   0.00000  -0.00003   1.92982
   A34        1.92994  -0.00001  -0.00004  -0.00005  -0.00009   1.92985
   A35        1.81619   0.00000  -0.00001  -0.00002  -0.00003   1.81616
   A36        1.91658   0.00000   0.00000   0.00005   0.00005   1.91664
   A37        1.89495   0.00000   0.00002  -0.00002   0.00000   1.89495
   A38        1.91989   0.00000   0.00000  -0.00001  -0.00001   1.91988
   A39        1.91320   0.00000  -0.00001   0.00002   0.00001   1.91321
   A40        1.90460   0.00000   0.00002  -0.00002   0.00000   1.90461
   A41        1.91459   0.00000  -0.00003  -0.00002  -0.00005   1.91454
   A42        1.96409   0.00000   0.00002   0.00000   0.00002   1.96411
   A43        2.14787   0.00001   0.00003   0.00006   0.00009   2.14796
   A44        2.17122  -0.00001  -0.00005  -0.00006  -0.00011   2.17111
    D1       -3.14153   0.00000   0.00018  -0.00017   0.00001  -3.14153
    D2        0.00002   0.00001  -0.00016   0.00029   0.00013   0.00015
    D3       -0.00074   0.00000   0.00011  -0.00021  -0.00010  -0.00084
    D4        3.14082   0.00001  -0.00023   0.00025   0.00002   3.14084
    D5        3.13996   0.00000   0.00027  -0.00011   0.00016   3.14012
    D6       -0.00111  -0.00001   0.00007  -0.00014  -0.00008  -0.00119
    D7       -0.00085   0.00000   0.00034  -0.00008   0.00026  -0.00059
    D8        3.14125  -0.00001   0.00014  -0.00011   0.00003   3.14128
    D9        3.14072   0.00000  -0.00011   0.00032   0.00022   3.14094
   D10        1.08633   0.00000  -0.00001   0.00034   0.00033   1.08666
   D11       -1.08824   0.00000  -0.00004   0.00031   0.00027  -1.08797
   D12       -0.00161   0.00000  -0.00017   0.00029   0.00012  -0.00149
   D13       -2.05600   0.00000  -0.00008   0.00031   0.00023  -2.05578
   D14        2.05261   0.00000  -0.00011   0.00028   0.00017   2.05278
   D15        0.00357  -0.00002  -0.00123  -0.00092  -0.00215   0.00142
   D16       -3.13799  -0.00002  -0.00092  -0.00135  -0.00226  -3.14025
   D17        0.00026   0.00000   0.00014  -0.00025  -0.00011   0.00016
   D18        3.14154   0.00000   0.00020  -0.00021  -0.00001   3.14153
   D19       -3.14136   0.00000  -0.00018   0.00018   0.00001  -3.14136
   D20       -0.00009   0.00001  -0.00012   0.00022   0.00010   0.00001
   D21        3.13872   0.00000   0.00013  -0.00014  -0.00001   3.13871
   D22        0.00204   0.00000   0.00003   0.00000   0.00002   0.00206
   D23       -0.00230   0.00000  -0.00009  -0.00018  -0.00027  -0.00257
   D24       -3.13898   0.00000  -0.00020  -0.00004  -0.00024  -3.13922
   D25        0.00067   0.00000  -0.00004   0.00009   0.00005   0.00073
   D26       -3.13896   0.00000   0.00005  -0.00006   0.00000  -3.13897
   D27       -3.14060   0.00000  -0.00010   0.00005  -0.00005  -3.14065
   D28        0.00295   0.00000  -0.00001  -0.00010  -0.00010   0.00285
   D29        1.05063   0.00000  -0.00027   0.00004  -0.00023   1.05040
   D30       -1.05332   0.00000  -0.00026   0.00002  -0.00024  -1.05356
   D31        3.14022   0.00000  -0.00026   0.00005  -0.00021   3.14001
   D32       -2.09130   0.00000  -0.00021   0.00008  -0.00013  -2.09143
   D33        2.08794   0.00000  -0.00020   0.00006  -0.00014   2.08781
   D34       -0.00171   0.00000  -0.00020   0.00009  -0.00011  -0.00182
   D35        0.01271   0.00000  -0.00026  -0.00019  -0.00045   0.01226
   D36       -3.13773   0.00000   0.00000  -0.00009  -0.00009  -3.13781
   D37       -3.13312   0.00000  -0.00017  -0.00031  -0.00048  -3.13360
   D38       -0.00037   0.00000   0.00009  -0.00020  -0.00012  -0.00049
   D39       -0.00197   0.00000  -0.00004   0.00003  -0.00001  -0.00199
   D40        3.13793   0.00000  -0.00012   0.00016   0.00004   3.13796
   D41       -3.13976   0.00000  -0.00012   0.00014   0.00001  -3.13975
   D42        0.00014   0.00000  -0.00020   0.00026   0.00006   0.00020
   D43       -0.96192  -0.00001  -0.00078  -0.00153  -0.00231  -0.96424
   D44       -3.05348  -0.00001  -0.00078  -0.00157  -0.00235  -3.05583
   D45        1.13449  -0.00001  -0.00076  -0.00152  -0.00228   1.13221
   D46        2.19036  -0.00001  -0.00109  -0.00166  -0.00275   2.18761
   D47        0.09880  -0.00001  -0.00109  -0.00170  -0.00279   0.09601
   D48       -1.99642  -0.00001  -0.00107  -0.00165  -0.00272  -1.99914
   D49        0.00051   0.00000   0.00005   0.00009   0.00014   0.00065
   D50        3.14134   0.00000  -0.00004   0.00010   0.00006   3.14140
   D51        3.13310   0.00000   0.00031   0.00020   0.00051   3.13361
   D52       -0.00925   0.00000   0.00022   0.00021   0.00042  -0.00883
   D53        3.13995   0.00000   0.00015  -0.00007   0.00007   3.14002
   D54        0.00016   0.00000   0.00023  -0.00021   0.00002   0.00018
   D55       -0.00041   0.00000  -0.00017   0.00007  -0.00010  -0.00051
   D56       -3.14123   0.00000  -0.00007   0.00006  -0.00002  -3.14125
         Item               Value     Threshold  Converged?
 Maximum Force            0.000056     0.000450     YES
 RMS     Force            0.000013     0.000300     YES
 Maximum Displacement     0.004190     0.001800     NO 
 RMS     Displacement     0.000853     0.001200     YES
 Predicted change in Energy=-1.125539D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0       -1.806859    0.821147    0.082357
      2          6           0       -1.764680   -0.475877   -0.314834
      3          6           0       -0.616658    1.617202    0.401320
      4          6           0       -3.117880    1.508098    0.211826
      5          8           0       -2.876148   -1.166049   -0.596367
      6          7           0       -0.629831   -1.163450   -0.456436
      7          8           0       -0.733769    2.792749    0.754790
      8          6           0        0.570674    0.835976    0.235592
      9          7           0        1.909654    1.150165    0.412704
     10          6           0        0.563367   -0.493280   -0.175698
     11          6           0       -0.618500   -2.585826   -0.894091
     12          7           0        1.818478   -1.006133   -0.258957
     13          6           0        2.445875    2.449360    0.856279
     14          6           0        2.616324    0.019043    0.105989
     15          1           0       -2.912173    2.526940    0.539536
     16          1           0       -3.735996    1.022468    0.972624
     17          1           0       -3.626959    1.556240   -0.755248
     18          1           0       -3.745625   -0.724315   -0.515288
     19          1           0       -1.072904   -2.668725   -1.882033
     20          1           0       -1.175536   -3.193263   -0.179838
     21          1           0        0.426368   -2.894048   -0.926093
     22          1           0        2.082826    3.242298    0.201213
     23          1           0        3.534866    2.408668    0.813196
     24          1           0        2.125815    2.655720    1.878631
     25          1           0        3.691752   -0.033615    0.153943
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  N    0.000000
     2  C    1.357133   0.000000
     3  C    1.466977   2.492351   0.000000
     4  C    1.485746   2.458593   2.510761   0.000000
     5  O    2.356478   1.338267   3.721177   2.804046   0.000000
     6  N    2.369455   1.334425   2.909974   3.711352   2.250673
     7  O    2.343269   3.590375   1.233113   2.762087   4.699734
     8  C    2.382512   2.734558   1.430922   3.749366   4.071958
     9  N    3.745645   4.083388   2.569145   5.044261   5.411744
    10  C    2.722550   2.332265   2.485869   4.208000   3.529850
    11  C    3.738063   2.470051   4.398129   4.922415   2.683539
    12  N    4.074127   3.622611   3.639745   5.559732   4.709451
    13  C    4.619067   5.259020   3.206023   5.679495   6.595854
    14  C    4.495384   4.428908   3.618495   5.925333   5.662596
    15  H    2.083378   3.326199   2.473078   1.089838   3.863902
    16  H    2.134168   2.790819   3.226510   1.093947   2.826778
    17  H    2.134176   2.791335   3.225411   1.093943   2.828394
    18  H    2.550381   2.006501   4.014139   2.430315   0.978618
    19  H    4.071452   2.782670   4.877606   5.100199   2.676315
    20  H    4.072199   2.783793   4.877568   5.101853   2.678652
    21  H    4.450500   3.319921   4.816774   5.765019   3.741833
    22  H    4.583203   5.375354   3.157244   5.482235   6.682894
    23  H    5.620354   6.138260   4.246318   6.740304   7.474394
    24  H    4.696614   5.454735   3.283615   5.620641   6.763960
    25  H    5.565111   5.494360   4.620475   6.982214   6.706913
                    6          7          8          9         10
     6  N    0.000000
     7  O    4.138767   0.000000
     8  C    2.432657   2.408339   0.000000
     9  N    3.543615   3.130941   1.386705   0.000000
    10  C    1.397019   3.653267   1.391451   2.204455   0.000000
    11  C    1.488228   5.626826   3.794608   4.696479   2.508316
    12  N    2.461293   4.687553   2.279246   2.260324   1.358401
    13  C    4.922965   3.199742   2.550419   1.473838   3.642519
    14  C    3.500305   4.397443   2.206549   1.368537   2.134585
    15  H    4.451969   2.205093   3.883551   5.016136   4.659685
    16  H    4.058166   3.492094   4.373260   5.674785   4.701133
    17  H    4.058174   3.489946   4.372718   5.673015   4.700557
    18  H    3.147138   4.801471   4.650674   6.029679   4.328523
    19  H    2.120022   6.074171   4.412326   5.361474   3.212713
    20  H    2.120010   6.074623   4.410964   5.360493   3.211497
    21  H    2.081130   6.042429   3.909401   4.510896   2.519037
    22  H    5.215518   2.905468   2.842212   2.109914   4.050353
    23  H    5.631758   4.286278   3.404911   2.094167   4.269546
    24  H    5.256632   3.075551   2.903361   2.112430   4.071574
    25  H    4.508344   5.285318   3.240985   2.155033   3.179111
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.972824   0.000000
    13  C    6.148763   3.684809   0.000000
    14  C    4.271954   1.349345   2.549201   0.000000
    15  H    5.784168   5.958125   5.367963   6.086196   0.000000
    16  H    5.120858   6.040215   6.345478   6.489213   1.769092
    17  H    5.121212   6.038612   6.346180   6.487163   1.769079
    18  H    3.658911   5.577129   7.091409   6.435290   3.518232
    19  H    1.090590   3.709269   6.787854   4.978628   6.020120
    20  H    1.090608   3.708627   6.784347   4.977832   6.021140
    21  H    1.089850   2.438701   5.983918   3.787770   6.533072
    22  H    6.516432   4.281449   1.090719   3.268495   5.057293
    23  H    6.716417   3.969429   1.090603   2.655968   6.453929
    24  H    6.533992   4.251224   1.090975   3.214797   5.214507
    25  H    5.117658   2.150682   2.865423   1.077784   7.093444
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.811724   0.000000
    18  H    2.294608   2.296213   0.000000
    19  H    5.372712   5.063909   3.576613   0.000000
    20  H    5.065226   5.375719   3.579608   1.784136   0.000000
    21  H    6.022416   6.021936   4.720384   1.792320   1.792351
    22  H    6.275461   6.029863   7.086482   7.017033   7.223474
    23  H    7.403541   7.380948   8.036542   7.367207   7.386179
    24  H    6.152170   6.421883   7.185353   7.261137   7.024729
    25  H    7.546986   7.544388   7.499301   5.812999   5.812511
                   21         22         23         24         25
    21  H    0.000000
    22  H    6.455185   0.000000
    23  H    6.388011   1.782662   0.000000
    24  H    6.446280   1.777541   1.783707   0.000000
    25  H    4.473398   3.649998   2.534556   3.557981   0.000000
 Stoichiometry    C8H11N4O2(1+)
 Framework group  C1[X(C8H11N4O2)]
 Deg. of freedom    69
 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          7           0       -1.240611    1.095904    0.000027
      2          6           0       -1.752969   -0.160798    0.000684
      3          6           0        0.196041    1.392640   -0.000841
      4          6           0       -2.158632    2.264097   -0.000998
      5          8           0       -3.071976   -0.387029    0.001393
      6          7           0       -0.997961   -1.261094    0.000774
      7          8           0        0.587340    2.562019   -0.002973
      8          6           0        0.959931    0.182679    0.000706
      9          7           0        2.328631   -0.040037   -0.002368
     10          6           0        0.388017   -1.085804    0.000346
     11          6           0       -1.592052   -2.625601    0.001587
     12          7           0        1.327757   -2.066689   -0.002512
     13          6           0        3.377361    0.995478    0.006249
     14          6           0        2.499668   -1.397843   -0.003715
     15          1           0       -1.535604    3.158291   -0.000708
     16          1           0       -2.772570    2.274864    0.904365
     17          1           0       -2.771099    2.274448   -0.907358
     18          1           0       -3.686792    0.374347    0.000230
     19          1           0       -2.206991   -2.757910   -0.889329
     20          1           0       -2.203591   -2.758295    0.894804
     21          1           0       -0.759142   -3.328476   -0.000173
     22          1           0        3.228813    1.679130   -0.830543
     23          1           0        4.348169    0.507464   -0.087492
     24          1           0        3.337705    1.558979    0.939586
     25          1           0        3.469280   -1.868443   -0.006295
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0419478      0.6823059      0.4156002
 Standard basis: SDD (6D, 10F)
 There are   162 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   162 basis functions,   380 primitive gaussians,   162 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       938.4944457245 Hartrees.
 NAtoms=   25 NActive=   25 NUniq=   25 SFac= 7.50D-01 NAtFMM=   80 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    5671 NPrTT=   29247 LenC2=    5337 LenP2D=   18442.
 LDataN:  DoStor=T MaxTD1= 2 Len=   12
 NBasis=   162 RedAO= T  NBF=   162
 NBsUse=   162 1.00D-06 NBFU=   162
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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)
       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)
 Requested convergence on RMS density matrix=1.00D-08 within  64 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) =  -680.336492905     A.U. after    7 cycles
             Convg  =    0.7539D-08             -V/T =  2.0048
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    5671 NPrTT=   29247 LenC2=    5337 LenP2D=   18442.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 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        7          -0.000043512   -0.000080476   -0.000037364
      2        6           0.000042451    0.000077027    0.000045398
      3        6           0.000049518    0.000023383    0.000033691
      4        6           0.000016771    0.000016946    0.000022357
      5        8          -0.000030908   -0.000052064   -0.000038142
      6        7           0.000086933    0.000037499    0.000022753
      7        8          -0.000011443    0.000011251   -0.000008648
      8        6          -0.000002730    0.000018856    0.000002327
      9        7           0.000023708   -0.000023866   -0.000003831
     10        6          -0.000047173   -0.000063739   -0.000030252
     11        6          -0.000018106   -0.000006835   -0.000007139
     12        7          -0.000038535   -0.000010390    0.000011310
     13        6          -0.000010657    0.000007464    0.000007913
     14        6           0.000004504    0.000040168   -0.000018565
     15        1           0.000003010   -0.000009327   -0.000004625
     16        1           0.000000627    0.000001292   -0.000005764
     17        1          -0.000007933   -0.000002278    0.000005366
     18        1          -0.000016587    0.000011371    0.000011913
     19        1           0.000004850    0.000000128    0.000004074
     20        1           0.000006747    0.000004546   -0.000006615
     21        1          -0.000003988    0.000002547   -0.000000999
     22        1           0.000001933   -0.000004162    0.000002578
     23        1          -0.000004211    0.000000150    0.000003308
     24        1           0.000000036    0.000002290   -0.000005949
     25        1          -0.000005304   -0.000001781   -0.000005093
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000086933 RMS     0.000026807

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000075407 RMS     0.000013174
 Search for a local minimum.
 Step number  14 out of a maximum of  136
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points    3    4    5    6    7
                                                      8    9   10   11   12
                                                     13   14
 DE= -1.25D-07 DEPred=-1.13D-07 R= 1.11D+00
 Trust test= 1.11D+00 RLast= 7.11D-03 DXMaxT set to 8.49D-01
     Eigenvalues ---    0.00138   0.00233   0.00258   0.00568   0.01121
     Eigenvalues ---    0.01191   0.01405   0.01513   0.01743   0.01940
     Eigenvalues ---    0.02084   0.02292   0.02633   0.03491   0.04899
     Eigenvalues ---    0.06041   0.07010   0.07262   0.07551   0.07564
     Eigenvalues ---    0.07672   0.07723   0.14630   0.15610   0.15984
     Eigenvalues ---    0.16000   0.16016   0.16032   0.16067   0.16091
     Eigenvalues ---    0.16198   0.16240   0.16649   0.20310   0.23145
     Eigenvalues ---    0.24517   0.24983   0.25023   0.25217   0.25345
     Eigenvalues ---    0.25390   0.27567   0.30156   0.30350   0.30806
     Eigenvalues ---    0.32236   0.32240   0.32252   0.32260   0.32293
     Eigenvalues ---    0.32341   0.32376   0.32463   0.33144   0.34235
     Eigenvalues ---    0.35198   0.35610   0.37319   0.38210   0.43816
     Eigenvalues ---    0.46184   0.50555   0.53021   0.53610   0.55120
     Eigenvalues ---    0.55790   0.62602   0.65812   0.714261000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    14   13   12   11   10
 RFO step:  Lambda=-3.61867385D-08.
 DIIS coeffs:      1.21078      0.02445     -0.31117      0.00606      0.06988
 Iteration  1 RMS(Cart)=  0.00053967 RMS(Int)=  0.00000036
 Iteration  2 RMS(Cart)=  0.00000037 RMS(Int)=  0.00000003
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.56461  -0.00004  -0.00003  -0.00004  -0.00007   2.56454
    R2        2.77218   0.00004   0.00012   0.00005   0.00017   2.77236
    R3        2.80765  -0.00001  -0.00005   0.00002  -0.00004   2.80762
    R4        2.52896   0.00007  -0.00001   0.00006   0.00005   2.52901
    R5        2.52170   0.00001   0.00004  -0.00002   0.00002   2.52171
    R6        2.33025   0.00001  -0.00003   0.00005   0.00003   2.33027
    R7        2.70405  -0.00001  -0.00008   0.00001  -0.00007   2.70398
    R8        2.05950  -0.00001   0.00001  -0.00001  -0.00001   2.05949
    R9        2.06726  -0.00001   0.00001  -0.00001   0.00000   2.06726
   R10        2.06725   0.00000  -0.00001   0.00001   0.00000   2.06725
   R11        1.84932   0.00002   0.00000   0.00002   0.00002   1.84934
   R12        2.63998  -0.00008  -0.00001  -0.00007  -0.00008   2.63990
   R13        2.81234   0.00000  -0.00005   0.00002  -0.00003   2.81231
   R14        2.62049  -0.00001   0.00005  -0.00001   0.00004   2.62054
   R15        2.62946   0.00002   0.00003   0.00001   0.00004   2.62950
   R16        2.78515   0.00000  -0.00003   0.00001  -0.00003   2.78512
   R17        2.58616  -0.00002  -0.00008  -0.00001  -0.00009   2.58607
   R18        2.56701  -0.00003  -0.00003  -0.00002  -0.00004   2.56696
   R19        2.06092  -0.00001   0.00000   0.00000   0.00000   2.06091
   R20        2.06095  -0.00001   0.00000  -0.00001  -0.00001   2.06094
   R21        2.05952   0.00000   0.00000   0.00000   0.00000   2.05952
   R22        2.54989   0.00002   0.00004   0.00002   0.00007   2.54996
   R23        2.06116  -0.00001   0.00001   0.00000   0.00001   2.06117
   R24        2.06094   0.00000   0.00000   0.00000   0.00000   2.06094
   R25        2.06164   0.00000  -0.00001   0.00000  -0.00001   2.06163
   R26        2.03672  -0.00001   0.00000   0.00000   0.00000   2.03671
    A1        2.16161   0.00000  -0.00004   0.00001  -0.00004   2.16157
    A2        2.08841   0.00003   0.00006   0.00004   0.00009   2.08851
    A3        2.03316  -0.00003  -0.00001  -0.00004  -0.00006   2.03311
    A4        2.12779   0.00001  -0.00002   0.00005   0.00002   2.12781
    A5        2.15307   0.00000   0.00001   0.00001   0.00002   2.15309
    A6        2.00233  -0.00001   0.00001  -0.00006  -0.00004   2.00228
    A7        2.09739  -0.00001  -0.00005   0.00001  -0.00004   2.09735
    A8        1.93025  -0.00002   0.00000  -0.00004  -0.00004   1.93022
    A9        2.25554   0.00002   0.00005   0.00003   0.00007   2.25561
   A10        1.86700  -0.00001   0.00000   0.00000   0.00000   1.86700
   A11        1.93257   0.00000   0.00001   0.00002   0.00004   1.93261
   A12        1.93259   0.00001   0.00001   0.00002   0.00003   1.93261
   A13        1.88866   0.00000  -0.00002   0.00000  -0.00002   1.88863
   A14        1.88864   0.00000   0.00000   0.00001   0.00001   1.88865
   A15        1.95131  -0.00001   0.00000  -0.00005  -0.00005   1.95126
   A16        2.08023  -0.00001   0.00000  -0.00005  -0.00005   2.08018
   A17        2.04639   0.00001   0.00002   0.00000   0.00003   2.04641
   A18        2.12956  -0.00002  -0.00002  -0.00004  -0.00006   2.12950
   A19        2.10724   0.00001  -0.00001   0.00004   0.00003   2.10727
   A20        2.29524   0.00000  -0.00002  -0.00001  -0.00003   2.29521
   A21        2.15488   0.00000   0.00005   0.00000   0.00005   2.15493
   A22        1.83306   0.00000  -0.00003   0.00001  -0.00002   1.83304
   A23        2.20120  -0.00002  -0.00005  -0.00007  -0.00012   2.20108
   A24        1.85741   0.00000   0.00000   0.00002   0.00002   1.85743
   A25        2.22454   0.00002   0.00004   0.00005   0.00010   2.22464
   A26        2.12017   0.00001  -0.00004   0.00001  -0.00003   2.12014
   A27        2.20897   0.00000   0.00003   0.00001   0.00004   2.20901
   A28        1.95404  -0.00001   0.00002  -0.00002  -0.00001   1.95403
   A29        1.91333   0.00000   0.00002   0.00002   0.00004   1.91338
   A30        1.91330   0.00000   0.00005  -0.00001   0.00003   1.91333
   A31        1.86109   0.00000   0.00004  -0.00002   0.00002   1.86111
   A32        1.91572   0.00000  -0.00003   0.00001  -0.00001   1.91571
   A33        1.92982   0.00000  -0.00003   0.00000  -0.00003   1.92980
   A34        1.92985   0.00000  -0.00005  -0.00001  -0.00005   1.92980
   A35        1.81616   0.00000  -0.00002   0.00003   0.00001   1.81616
   A36        1.91664   0.00000   0.00002   0.00000   0.00002   1.91665
   A37        1.89495   0.00000   0.00002   0.00000   0.00002   1.89497
   A38        1.91988   0.00000   0.00001  -0.00002  -0.00001   1.91987
   A39        1.91321   0.00000  -0.00002   0.00003   0.00001   1.91322
   A40        1.90461   0.00000   0.00000  -0.00001  -0.00001   1.90460
   A41        1.91454   0.00000  -0.00003  -0.00001  -0.00003   1.91451
   A42        1.96411   0.00000   0.00003  -0.00003   0.00000   1.96411
   A43        2.14796   0.00000   0.00006   0.00002   0.00008   2.14804
   A44        2.17111   0.00000  -0.00009   0.00001  -0.00007   2.17104
    D1       -3.14153   0.00000   0.00024   0.00018   0.00042  -3.14111
    D2        0.00015   0.00000   0.00004  -0.00008  -0.00004   0.00011
    D3       -0.00084   0.00000   0.00014   0.00015   0.00030  -0.00055
    D4        3.14084   0.00000  -0.00005  -0.00012  -0.00017   3.14067
    D5        3.14012  -0.00001   0.00008  -0.00018  -0.00010   3.14003
    D6       -0.00119   0.00000  -0.00010   0.00017   0.00007  -0.00112
    D7       -0.00059  -0.00001   0.00018  -0.00015   0.00003  -0.00056
    D8        3.14128   0.00000  -0.00001   0.00020   0.00019   3.14147
    D9        3.14094   0.00000   0.00003   0.00074   0.00077  -3.14148
   D10        1.08666   0.00000   0.00005   0.00073   0.00078   1.08744
   D11       -1.08797   0.00000   0.00003   0.00076   0.00080  -1.08718
   D12       -0.00149   0.00000  -0.00006   0.00071   0.00065  -0.00084
   D13       -2.05578   0.00000  -0.00004   0.00070   0.00066  -2.05511
   D14        2.05278   0.00000  -0.00006   0.00073   0.00068   2.05346
   D15        0.00142  -0.00001  -0.00092  -0.00046  -0.00139   0.00003
   D16       -3.14025   0.00000  -0.00074  -0.00022  -0.00096  -3.14121
   D17        0.00016   0.00000   0.00003  -0.00007  -0.00003   0.00012
   D18        3.14153   0.00000   0.00012   0.00010   0.00022  -3.14144
   D19       -3.14136  -0.00001  -0.00015  -0.00032  -0.00047   3.14136
   D20        0.00001   0.00000  -0.00007  -0.00015  -0.00022  -0.00020
   D21        3.13871   0.00000   0.00007  -0.00004   0.00003   3.13874
   D22        0.00206   0.00000   0.00010  -0.00012  -0.00002   0.00204
   D23       -0.00257   0.00001  -0.00014   0.00036   0.00021  -0.00235
   D24       -3.13922   0.00001  -0.00011   0.00027   0.00016  -3.13906
   D25        0.00073   0.00000  -0.00004   0.00011   0.00008   0.00080
   D26       -3.13897   0.00000  -0.00005   0.00021   0.00016  -3.13881
   D27       -3.14065   0.00000  -0.00012  -0.00005  -0.00017  -3.14082
   D28        0.00285   0.00000  -0.00014   0.00004  -0.00009   0.00275
   D29        1.05040   0.00000  -0.00007   0.00011   0.00005   1.05045
   D30       -1.05356   0.00000  -0.00008   0.00009   0.00002  -1.05354
   D31        3.14001   0.00000  -0.00007   0.00012   0.00005   3.14006
   D32       -2.09143   0.00000   0.00003   0.00028   0.00031  -2.09112
   D33        2.08781   0.00000   0.00001   0.00026   0.00028   2.08808
   D34       -0.00182   0.00000   0.00003   0.00029   0.00031  -0.00150
   D35        0.01226   0.00000   0.00007  -0.00011  -0.00005   0.01221
   D36       -3.13781   0.00001   0.00003   0.00011   0.00014  -3.13767
   D37       -3.13360   0.00000   0.00004  -0.00004   0.00000  -3.13360
   D38       -0.00049   0.00001   0.00000   0.00019   0.00019  -0.00030
   D39       -0.00199   0.00000  -0.00004  -0.00001  -0.00005  -0.00203
   D40        3.13796   0.00000  -0.00003  -0.00009  -0.00012   3.13785
   D41       -3.13975   0.00000  -0.00001  -0.00007  -0.00009  -3.13983
   D42        0.00020   0.00000   0.00000  -0.00016  -0.00016   0.00004
   D43       -0.96424   0.00000  -0.00046  -0.00109  -0.00154  -0.96578
   D44       -3.05583   0.00000  -0.00045  -0.00113  -0.00158  -3.05741
   D45        1.13221   0.00000  -0.00044  -0.00111  -0.00155   1.13066
   D46        2.18761   0.00000  -0.00041  -0.00136  -0.00177   2.18583
   D47        0.09601   0.00000  -0.00041  -0.00140  -0.00181   0.09420
   D48       -1.99914   0.00000  -0.00040  -0.00138  -0.00178  -2.00091
   D49        0.00065  -0.00001  -0.00001  -0.00016  -0.00017   0.00048
   D50        3.14140   0.00000   0.00002  -0.00008  -0.00006   3.14134
   D51        3.13361  -0.00001  -0.00004   0.00006   0.00002   3.13363
   D52       -0.00883   0.00000  -0.00002   0.00015   0.00013  -0.00869
   D53        3.14002  -0.00001   0.00001  -0.00003  -0.00002   3.14001
   D54        0.00018  -0.00001   0.00000   0.00006   0.00006   0.00023
   D55       -0.00051   0.00001   0.00000   0.00007   0.00007  -0.00044
   D56       -3.14125   0.00000  -0.00002  -0.00002  -0.00004  -3.14129
         Item               Value     Threshold  Converged?
 Maximum Force            0.000075     0.000450     YES
 RMS     Force            0.000013     0.000300     YES
 Maximum Displacement     0.003040     0.001800     NO 
 RMS     Displacement     0.000540     0.001200     YES
 Predicted change in Energy=-5.545923D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0       -1.806871    0.821054    0.082534
      2          6           0       -1.764657   -0.475936   -0.314639
      3          6           0       -0.616587    1.617156    0.401491
      4          6           0       -3.117820    1.508121    0.211891
      5          8           0       -2.876086   -1.166039   -0.596629
      6          7           0       -0.629794   -1.163488   -0.456302
      7          8           0       -0.733727    2.792744    0.754861
      8          6           0        0.570686    0.835933    0.235645
      9          7           0        1.909693    1.150120    0.412730
     10          6           0        0.563390   -0.493331   -0.175691
     11          6           0       -0.618525   -2.585769   -0.894210
     12          7           0        1.818500   -1.006085   -0.259183
     13          6           0        2.445766    2.449349    0.856336
     14          6           0        2.616363    0.019133    0.105736
     15          1           0       -2.911998    2.527173    0.538856
     16          1           0       -3.735768    1.023053    0.973185
     17          1           0       -3.627192    1.555612   -0.755059
     18          1           0       -3.745621   -0.724543   -0.514752
     19          1           0       -1.072841   -2.668503   -1.882205
     20          1           0       -1.175630   -3.193329   -0.180120
     21          1           0        0.426316   -2.894080   -0.926181
     22          1           0        2.083901    3.242081    0.200356
     23          1           0        3.534804    2.408252    0.814805
     24          1           0        2.124379    2.656366    1.878132
     25          1           0        3.691795   -0.033553    0.153532
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  N    0.000000
     2  C    1.357097   0.000000
     3  C    1.467068   2.492377   0.000000
     4  C    1.485726   2.458610   2.510778   0.000000
     5  O    2.356486   1.338295   3.721257   2.804153   0.000000
     6  N    2.369444   1.334433   2.909977   3.711368   2.250673
     7  O    2.343336   3.590392   1.233126   2.762059   4.699808
     8  C    2.382528   2.734528   1.430884   3.749330   4.071954
     9  N    3.745686   4.083378   2.569112   5.044243   5.411754
    10  C    2.722577   2.332255   2.485888   4.208009   3.529833
    11  C    3.738000   2.470004   4.398116   4.922385   2.683424
    12  N    4.074129   3.622589   3.639716   5.559712   4.709415
    13  C    4.618986   5.258911   3.205844   5.679323   6.595775
    14  C    4.495399   4.428900   3.618441   5.925303   5.662592
    15  H    2.083357   3.326185   2.473037   1.089833   3.863992
    16  H    2.134176   2.791189   3.226311   1.093946   2.827631
    17  H    2.134177   2.791092   3.225701   1.093942   2.827834
    18  H    2.550367   2.006506   4.014214   2.430418   0.978629
    19  H    4.071364   2.782664   4.877531   5.100133   2.676152
    20  H    4.072189   2.783752   4.877659   5.101902   2.678607
    21  H    4.450489   3.319905   4.816805   5.765022   3.741736
    22  H    4.584033   5.375897   3.158080   5.483125   6.683426
    23  H    5.620401   6.138280   4.246258   6.740263   7.474438
    24  H    4.695451   5.453821   3.282273   5.619205   6.763126
    25  H    5.565134   5.494339   4.620441   6.982193   6.706887
                    6          7          8          9         10
     6  N    0.000000
     7  O    4.138779   0.000000
     8  C    2.432618   2.408358   0.000000
     9  N    3.543585   3.130965   1.386727   0.000000
    10  C    1.396976   3.653318   1.391472   2.204473   0.000000
    11  C    1.488212   5.626821   3.794581   4.696472   2.508285
    12  N    2.461255   4.687564   2.279239   2.260310   1.358377
    13  C    4.922873   3.199593   2.550352   1.473825   3.642497
    14  C    3.500288   4.397430   2.206544   1.368488   2.134601
    15  H    4.451940   2.205005   3.883466   5.016063   4.659650
    16  H    4.058506   3.491665   4.373159   5.674635   4.701287
    17  H    4.057975   3.490344   4.372827   5.673205   4.700512
    18  H    3.147137   4.801534   4.650665   6.029690   4.328510
    19  H    2.120038   6.074071   4.412204   5.361354   3.212602
    20  H    2.120015   6.074746   4.411058   5.360619   3.211572
    21  H    2.081130   6.042481   3.909435   4.510947   2.519051
    22  H    5.215782   2.906615   2.842642   2.109918   4.050514
    23  H    5.631778   4.286232   3.404939   2.094170   4.269610
    24  H    5.256076   3.073940   2.902705   2.112409   4.071298
    25  H    4.508302   5.285338   3.240999   2.155029   3.179104
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.972836   0.000000
    13  C    6.148717   3.684817   0.000000
    14  C    4.271992   1.349379   2.549207   0.000000
    15  H    5.784105   5.958053   5.367726   6.086102   0.000000
    16  H    5.121324   6.040366   6.345024   6.489214   1.769072
    17  H    5.120789   6.038523   6.346352   6.487197   1.769082
    18  H    3.658808   5.577098   7.091315   6.435286   3.518334
    19  H    1.090587   3.709136   6.787681   4.978507   6.019890
    20  H    1.090604   3.708787   6.784435   4.978035   6.021299
    21  H    1.089849   2.438767   5.983960   3.787871   6.533043
    22  H    6.516519   4.281183   1.090724   3.268006   5.058130
    23  H    6.716482   3.969490   1.090604   2.655975   6.453801
    24  H    6.533712   4.251497   1.090968   3.215343   5.213006
    25  H    5.117660   2.150672   2.865541   1.077782   7.093368
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.811694   0.000000
    18  H    2.295244   2.295840   0.000000
    19  H    5.373268   5.063429   3.576682   0.000000
    20  H    5.065797   5.375235   3.579349   1.784124   0.000000
    21  H    6.022828   6.021625   4.720299   1.792300   1.792313
    22  H    6.276137   6.031052   7.087229   7.016914   7.223836
    23  H    7.403045   7.381441   8.036586   7.367340   7.386188
    24  H    6.150444   6.420742   7.184242   7.260618   7.024627
    25  H    7.546982   7.544439   7.499282   5.812826   5.812687
                   21         22         23         24         25
    21  H    0.000000
    22  H    6.455164   0.000000
    23  H    6.388150   1.782677   0.000000
    24  H    6.446319   1.777535   1.783683   0.000000
    25  H    4.473450   3.649286   2.534628   3.559031   0.000000
 Stoichiometry    C8H11N4O2(1+)
 Framework group  C1[X(C8H11N4O2)]
 Deg. of freedom    69
 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          7           0       -1.240604    1.095923    0.000147
      2          6           0       -1.752955   -0.160742    0.000877
      3          6           0        0.196148    1.392621   -0.000751
      4          6           0       -2.158501    2.264189   -0.001097
      5          8           0       -3.071985   -0.387002    0.001132
      6          7           0       -0.997969   -1.261065    0.000973
      7          8           0        0.587455    2.562012   -0.003054
      8          6           0        0.959928    0.182634    0.000763
      9          7           0        2.328641   -0.040144   -0.002316
     10          6           0        0.387975   -1.085855    0.000428
     11          6           0       -1.592166   -2.625507    0.001593
     12          7           0        1.327682   -2.066738   -0.002617
     13          6           0        3.377285    0.995438    0.006278
     14          6           0        2.499640   -1.397905   -0.003889
     15          1           0       -1.535389    3.158318   -0.001633
     16          1           0       -2.771997    2.275576    0.904558
     17          1           0       -2.771449    2.274083   -0.907135
     18          1           0       -3.686781    0.374404    0.000755
     19          1           0       -2.206970   -2.757751   -0.889423
     20          1           0       -2.203852   -2.758250    0.894699
     21          1           0       -0.759330   -3.328467   -0.000061
     22          1           0        3.229612    1.678159   -0.831436
     23          1           0        4.348238    0.507397   -0.085830
     24          1           0        3.336578    1.559974    0.938937
     25          1           0        3.469203   -1.868599   -0.006576
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0419415      0.6823179      0.4156036
 Standard basis: SDD (6D, 10F)
 There are   162 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   162 basis functions,   380 primitive gaussians,   162 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       938.4963615438 Hartrees.
 NAtoms=   25 NActive=   25 NUniq=   25 SFac= 7.50D-01 NAtFMM=   80 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    5671 NPrTT=   29247 LenC2=    5337 LenP2D=   18442.
 LDataN:  DoStor=T MaxTD1= 2 Len=   12
 NBasis=   162 RedAO= T  NBF=   162
 NBsUse=   162 1.00D-06 NBFU=   162
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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)
       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)
 Requested convergence on RMS density matrix=1.00D-08 within  64 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) =  -680.336492956     A.U. after    7 cycles
             Convg  =    0.6452D-08             -V/T =  2.0048
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    5671 NPrTT=   29247 LenC2=    5337 LenP2D=   18442.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 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        7          -0.000004622   -0.000045975   -0.000016351
      2        6           0.000024299    0.000063950    0.000001655
      3        6           0.000006104    0.000035994    0.000023969
      4        6           0.000001483    0.000011972    0.000021705
      5        8          -0.000027378   -0.000039005   -0.000007555
      6        7           0.000059573    0.000021840    0.000012813
      7        8          -0.000004568   -0.000018074   -0.000008739
      8        6           0.000023297   -0.000001124    0.000023017
      9        7          -0.000009803    0.000002240   -0.000016303
     10        6          -0.000037223   -0.000024872   -0.000028384
     11        6          -0.000008019   -0.000022870   -0.000006110
     12        7          -0.000016292   -0.000004759    0.000014652
     13        6           0.000000963    0.000014628    0.000003434
     14        6           0.000004076   -0.000007395   -0.000013220
     15        1           0.000003588   -0.000006371   -0.000003316
     16        1           0.000001018   -0.000004065   -0.000005891
     17        1          -0.000003215    0.000000424    0.000003010
     18        1          -0.000009781    0.000007304    0.000008415
     19        1           0.000002921    0.000004121    0.000002811
     20        1           0.000002861    0.000006795   -0.000004478
     21        1          -0.000001283    0.000005308   -0.000001679
     22        1          -0.000000704   -0.000002338    0.000003373
     23        1          -0.000003914   -0.000001140   -0.000000122
     24        1           0.000000430   -0.000000562   -0.000003198
     25        1          -0.000003812    0.000003974   -0.000003510
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000063950 RMS     0.000017506

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000047090 RMS     0.000008447
 Search for a local minimum.
 Step number  15 out of a maximum of  136
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points    3    4    5    6    7
                                                      8    9   10   11   12
                                                     13   14   15
 DE= -5.18D-08 DEPred=-5.55D-08 R= 9.34D-01
 Trust test= 9.34D-01 RLast= 4.93D-03 DXMaxT set to 8.49D-01
     Eigenvalues ---    0.00127   0.00228   0.00279   0.00530   0.01122
     Eigenvalues ---    0.01196   0.01378   0.01504   0.01768   0.01943
     Eigenvalues ---    0.02124   0.02296   0.03214   0.03504   0.04940
     Eigenvalues ---    0.05901   0.06998   0.07253   0.07553   0.07566
     Eigenvalues ---    0.07680   0.07718   0.14880   0.15331   0.15995
     Eigenvalues ---    0.16001   0.16020   0.16046   0.16083   0.16104
     Eigenvalues ---    0.16180   0.16277   0.16623   0.19929   0.22597
     Eigenvalues ---    0.24526   0.24960   0.25007   0.25045   0.25256
     Eigenvalues ---    0.25519   0.27762   0.30107   0.30542   0.30879
     Eigenvalues ---    0.32232   0.32236   0.32252   0.32258   0.32290
     Eigenvalues ---    0.32328   0.32380   0.32456   0.32776   0.34182
     Eigenvalues ---    0.34992   0.35353   0.37556   0.38243   0.43792
     Eigenvalues ---    0.46551   0.48063   0.52666   0.53440   0.54361
     Eigenvalues ---    0.55225   0.60371   0.63334   0.722121000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    15   14   13   12   11
 RFO step:  Lambda=-1.54278591D-08.
 DIIS coeffs:      1.03512      0.26040     -0.55906      0.15995      0.10359
 Iteration  1 RMS(Cart)=  0.00017811 RMS(Int)=  0.00000004
 Iteration  2 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000002
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.56454  -0.00003  -0.00006  -0.00002  -0.00008   2.56446
    R2        2.77236   0.00001   0.00009  -0.00001   0.00008   2.77244
    R3        2.80762   0.00000  -0.00003   0.00003   0.00000   2.80761
    R4        2.52901   0.00005   0.00004   0.00006   0.00010   2.52911
    R5        2.52171   0.00001   0.00001   0.00001   0.00002   2.52174
    R6        2.33027  -0.00002  -0.00001  -0.00002  -0.00003   2.33024
    R7        2.70398   0.00000  -0.00003   0.00001  -0.00002   2.70396
    R8        2.05949  -0.00001  -0.00001  -0.00001  -0.00002   2.05947
    R9        2.06726  -0.00001  -0.00001  -0.00001  -0.00002   2.06724
   R10        2.06725   0.00000   0.00001  -0.00001   0.00000   2.06725
   R11        1.84934   0.00001   0.00002   0.00001   0.00003   1.84937
   R12        2.63990  -0.00005  -0.00007  -0.00004  -0.00011   2.63979
   R13        2.81231   0.00001  -0.00001   0.00003   0.00002   2.81233
   R14        2.62054  -0.00002   0.00001  -0.00003  -0.00002   2.62051
   R15        2.62950   0.00001   0.00003   0.00000   0.00003   2.62954
   R16        2.78512   0.00001  -0.00001   0.00002   0.00001   2.78514
   R17        2.58607   0.00001  -0.00003   0.00002  -0.00001   2.58606
   R18        2.56696  -0.00001  -0.00003  -0.00001  -0.00004   2.56693
   R19        2.06091  -0.00001   0.00000  -0.00001  -0.00002   2.06090
   R20        2.06094  -0.00001  -0.00001  -0.00001  -0.00002   2.06092
   R21        2.05952   0.00000   0.00000  -0.00001  -0.00001   2.05951
   R22        2.54996   0.00000   0.00003  -0.00001   0.00002   2.54997
   R23        2.06117   0.00000  -0.00001   0.00000  -0.00001   2.06116
   R24        2.06094   0.00000   0.00000  -0.00001  -0.00001   2.06093
   R25        2.06163   0.00000   0.00000  -0.00001  -0.00001   2.06162
   R26        2.03671   0.00000   0.00000  -0.00001  -0.00001   2.03670
    A1        2.16157   0.00001  -0.00001   0.00002   0.00001   2.16158
    A2        2.08851   0.00001   0.00006   0.00000   0.00006   2.08856
    A3        2.03311  -0.00002  -0.00005  -0.00002  -0.00006   2.03304
    A4        2.12781   0.00000   0.00001   0.00000   0.00001   2.12782
    A5        2.15309   0.00000   0.00001  -0.00001   0.00000   2.15309
    A6        2.00228   0.00000  -0.00002   0.00002  -0.00001   2.00228
    A7        2.09735   0.00000  -0.00004   0.00002  -0.00002   2.09733
    A8        1.93022  -0.00001  -0.00002  -0.00001  -0.00003   1.93019
    A9        2.25561   0.00001   0.00006  -0.00001   0.00005   2.25567
   A10        1.86700  -0.00001  -0.00003   0.00002  -0.00002   1.86699
   A11        1.93261   0.00000   0.00003  -0.00002   0.00000   1.93261
   A12        1.93261   0.00000   0.00001   0.00000   0.00001   1.93262
   A13        1.88863   0.00001   0.00003   0.00003   0.00006   1.88870
   A14        1.88865   0.00000  -0.00001   0.00000  -0.00001   1.88864
   A15        1.95126   0.00000  -0.00002  -0.00002  -0.00005   1.95121
   A16        2.08018  -0.00001  -0.00005  -0.00003  -0.00008   2.08010
   A17        2.04641   0.00000   0.00002  -0.00001   0.00001   2.04642
   A18        2.12950  -0.00001  -0.00004   0.00000  -0.00004   2.12947
   A19        2.10727   0.00000   0.00002   0.00001   0.00003   2.10730
   A20        2.29521   0.00000   0.00000   0.00000   0.00000   2.29521
   A21        2.15493  -0.00001   0.00002  -0.00003  -0.00001   2.15492
   A22        1.83304   0.00001  -0.00002   0.00003   0.00001   1.83305
   A23        2.20108  -0.00001  -0.00006   0.00000  -0.00006   2.20102
   A24        1.85743   0.00000   0.00001  -0.00002   0.00000   1.85743
   A25        2.22464   0.00001   0.00004   0.00002   0.00006   2.22470
   A26        2.12014   0.00001  -0.00001   0.00003   0.00002   2.12017
   A27        2.20901  -0.00001   0.00001  -0.00001  -0.00001   2.20900
   A28        1.95403   0.00000   0.00001  -0.00002  -0.00001   1.95402
   A29        1.91338   0.00000   0.00000   0.00000   0.00000   1.91338
   A30        1.91333   0.00000   0.00002  -0.00004  -0.00002   1.91331
   A31        1.86111   0.00000   0.00000  -0.00002  -0.00002   1.86109
   A32        1.91571   0.00000   0.00000   0.00002   0.00002   1.91573
   A33        1.92980   0.00000  -0.00001   0.00000   0.00000   1.92979
   A34        1.92980   0.00000  -0.00002   0.00004   0.00001   1.92981
   A35        1.81616   0.00000   0.00000   0.00001   0.00001   1.81617
   A36        1.91665   0.00000   0.00002  -0.00001   0.00000   1.91665
   A37        1.89497   0.00000   0.00000   0.00000   0.00001   1.89498
   A38        1.91987   0.00000  -0.00001  -0.00001  -0.00002   1.91986
   A39        1.91322   0.00000   0.00000   0.00002   0.00002   1.91324
   A40        1.90460   0.00000  -0.00001   0.00000   0.00000   1.90459
   A41        1.91451   0.00000  -0.00001   0.00000  -0.00001   1.91450
   A42        1.96411   0.00000   0.00000   0.00000   0.00000   1.96411
   A43        2.14804   0.00000   0.00003  -0.00003   0.00000   2.14804
   A44        2.17104   0.00000  -0.00003   0.00003   0.00000   2.17104
    D1       -3.14111  -0.00001  -0.00002  -0.00008  -0.00010  -3.14121
    D2        0.00011   0.00000   0.00018  -0.00017   0.00001   0.00011
    D3       -0.00055  -0.00001  -0.00002  -0.00005  -0.00007  -0.00062
    D4        3.14067   0.00000   0.00018  -0.00014   0.00004   3.14071
    D5        3.14003   0.00000  -0.00014   0.00009  -0.00005   3.13998
    D6       -0.00112   0.00000  -0.00015   0.00013  -0.00002  -0.00114
    D7       -0.00056   0.00000  -0.00014   0.00006  -0.00008  -0.00064
    D8        3.14147   0.00000  -0.00015   0.00010  -0.00005   3.14142
    D9       -3.14148   0.00000   0.00016  -0.00024  -0.00008  -3.14156
   D10        1.08744   0.00000   0.00013  -0.00028  -0.00015   1.08728
   D11       -1.08718   0.00000   0.00014  -0.00024  -0.00010  -1.08728
   D12       -0.00084   0.00000   0.00016  -0.00021  -0.00005  -0.00090
   D13       -2.05511   0.00000   0.00013  -0.00025  -0.00012  -2.05524
   D14        2.05346   0.00000   0.00014  -0.00021  -0.00007   2.05339
   D15        0.00003   0.00000  -0.00004  -0.00031  -0.00035  -0.00032
   D16       -3.14121  -0.00001  -0.00022  -0.00023  -0.00045   3.14152
   D17        0.00012   0.00000  -0.00009   0.00008  -0.00001   0.00011
   D18       -3.14144   0.00000  -0.00004   0.00005   0.00001  -3.14143
   D19        3.14136   0.00000   0.00009   0.00000   0.00009   3.14145
   D20       -0.00020   0.00000   0.00015  -0.00003   0.00011  -0.00009
   D21        3.13874  -0.00001  -0.00003  -0.00014  -0.00017   3.13857
   D22        0.00204   0.00000   0.00006  -0.00002   0.00003   0.00207
   D23       -0.00235   0.00000  -0.00004  -0.00010  -0.00014  -0.00249
   D24       -3.13906   0.00000   0.00005   0.00002   0.00006  -3.13899
   D25        0.00080   0.00000   0.00000   0.00003   0.00002   0.00083
   D26       -3.13881   0.00000  -0.00003   0.00000  -0.00003  -3.13884
   D27       -3.14082   0.00000  -0.00005   0.00006   0.00000  -3.14081
   D28        0.00275   0.00000  -0.00008   0.00003  -0.00005   0.00270
   D29        1.05045   0.00000   0.00011   0.00025   0.00036   1.05081
   D30       -1.05354   0.00000   0.00009   0.00025   0.00034  -1.05320
   D31        3.14006   0.00000   0.00011   0.00024   0.00035   3.14040
   D32       -2.09112   0.00000   0.00016   0.00021   0.00038  -2.09074
   D33        2.08808   0.00000   0.00015   0.00022   0.00036   2.08844
   D34       -0.00150   0.00000   0.00016   0.00020   0.00036  -0.00114
   D35        0.01221   0.00000   0.00016   0.00001   0.00017   0.01238
   D36       -3.13767   0.00000  -0.00001   0.00008   0.00006  -3.13761
   D37       -3.13360   0.00000   0.00008  -0.00009  -0.00001  -3.13361
   D38       -0.00030   0.00000  -0.00009  -0.00002  -0.00011  -0.00041
   D39       -0.00203   0.00000   0.00001  -0.00005  -0.00004  -0.00207
   D40        3.13785   0.00000   0.00004  -0.00003   0.00001   3.13786
   D41       -3.13983   0.00000   0.00008   0.00004   0.00012  -3.13972
   D42        0.00004   0.00001   0.00011   0.00006   0.00017   0.00021
   D43       -0.96578   0.00000  -0.00010  -0.00029  -0.00040  -0.96618
   D44       -3.05741   0.00000  -0.00011  -0.00031  -0.00043  -3.05784
   D45        1.13066   0.00000  -0.00011  -0.00030  -0.00041   1.13025
   D46        2.18583   0.00000   0.00010  -0.00038  -0.00027   2.18556
   D47        0.09420   0.00000   0.00010  -0.00040  -0.00030   0.09390
   D48       -2.00091   0.00000   0.00010  -0.00039  -0.00028  -2.00120
   D49        0.00048   0.00000   0.00005  -0.00003   0.00002   0.00050
   D50        3.14134   0.00000   0.00004   0.00001   0.00004   3.14138
   D51        3.13363   0.00000  -0.00013   0.00005  -0.00008   3.13355
   D52       -0.00869   0.00000  -0.00014   0.00008  -0.00006  -0.00875
   D53        3.14001   0.00000  -0.00005  -0.00005  -0.00010   3.13991
   D54        0.00023  -0.00001  -0.00008  -0.00007  -0.00015   0.00008
   D55       -0.00044   0.00001   0.00002   0.00006   0.00008  -0.00036
   D56       -3.14129   0.00000   0.00003   0.00003   0.00006  -3.14123
         Item               Value     Threshold  Converged?
 Maximum Force            0.000047     0.000450     YES
 RMS     Force            0.000008     0.000300     YES
 Maximum Displacement     0.000754     0.001800     YES
 RMS     Displacement     0.000178     0.001200     YES
 Predicted change in Energy=-1.854607D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.3571         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  1.4671         -DE/DX =    0.0                 !
 ! R3    R(1,4)                  1.4857         -DE/DX =    0.0                 !
 ! R4    R(2,5)                  1.3383         -DE/DX =    0.0                 !
 ! R5    R(2,6)                  1.3344         -DE/DX =    0.0                 !
 ! R6    R(3,7)                  1.2331         -DE/DX =    0.0                 !
 ! R7    R(3,8)                  1.4309         -DE/DX =    0.0                 !
 ! R8    R(4,15)                 1.0898         -DE/DX =    0.0                 !
 ! R9    R(4,16)                 1.0939         -DE/DX =    0.0                 !
 ! R10   R(4,17)                 1.0939         -DE/DX =    0.0                 !
 ! R11   R(5,18)                 0.9786         -DE/DX =    0.0                 !
 ! R12   R(6,10)                 1.397          -DE/DX =    0.0                 !
 ! R13   R(6,11)                 1.4882         -DE/DX =    0.0                 !
 ! R14   R(8,9)                  1.3867         -DE/DX =    0.0                 !
 ! R15   R(8,10)                 1.3915         -DE/DX =    0.0                 !
 ! R16   R(9,13)                 1.4738         -DE/DX =    0.0                 !
 ! R17   R(9,14)                 1.3685         -DE/DX =    0.0                 !
 ! R18   R(10,12)                1.3584         -DE/DX =    0.0                 !
 ! R19   R(11,19)                1.0906         -DE/DX =    0.0                 !
 ! R20   R(11,20)                1.0906         -DE/DX =    0.0                 !
 ! R21   R(11,21)                1.0898         -DE/DX =    0.0                 !
 ! R22   R(12,14)                1.3494         -DE/DX =    0.0                 !
 ! R23   R(13,22)                1.0907         -DE/DX =    0.0                 !
 ! R24   R(13,23)                1.0906         -DE/DX =    0.0                 !
 ! R25   R(13,24)                1.091          -DE/DX =    0.0                 !
 ! R26   R(14,25)                1.0778         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              123.8489         -DE/DX =    0.0                 !
 ! A2    A(2,1,4)              119.6625         -DE/DX =    0.0                 !
 ! A3    A(3,1,4)              116.4885         -DE/DX =    0.0                 !
 ! A4    A(1,2,5)              121.9145         -DE/DX =    0.0                 !
 ! A5    A(1,2,6)              123.363          -DE/DX =    0.0                 !
 ! A6    A(5,2,6)              114.7224         -DE/DX =    0.0                 !
 ! A7    A(1,3,7)              120.1694         -DE/DX =    0.0                 !
 ! A8    A(1,3,8)              110.5934         -DE/DX =    0.0                 !
 ! A9    A(7,3,8)              129.2372         -DE/DX =    0.0                 !
 ! A10   A(1,4,15)             106.9713         -DE/DX =    0.0                 !
 ! A11   A(1,4,16)             110.7301         -DE/DX =    0.0                 !
 ! A12   A(1,4,17)             110.7304         -DE/DX =    0.0                 !
 ! A13   A(15,4,16)            108.2106         -DE/DX =    0.0                 !
 ! A14   A(15,4,17)            108.2118         -DE/DX =    0.0                 !
 ! A15   A(16,4,17)            111.7991         -DE/DX =    0.0                 !
 ! A16   A(2,5,18)             119.1856         -DE/DX =    0.0                 !
 ! A17   A(2,6,10)             117.2509         -DE/DX =    0.0                 !
 ! A18   A(2,6,11)             122.0115         -DE/DX =    0.0                 !
 ! A19   A(10,6,11)            120.7376         -DE/DX =    0.0                 !
 ! A20   A(3,8,9)              131.5057         -DE/DX =    0.0                 !
 ! A21   A(3,8,10)             123.4683         -DE/DX =    0.0                 !
 ! A22   A(9,8,10)             105.0256         -DE/DX =    0.0                 !
 ! A23   A(8,9,13)             126.1127         -DE/DX =    0.0                 !
 ! A24   A(8,9,14)             106.4229         -DE/DX =    0.0                 !
 ! A25   A(13,9,14)            127.4625         -DE/DX =    0.0                 !
 ! A26   A(6,10,8)             121.4753         -DE/DX =    0.0                 !
 ! A27   A(6,10,12)            126.5667         -DE/DX =    0.0                 !
 ! A28   A(8,10,12)            111.9579         -DE/DX =    0.0                 !
 ! A29   A(6,11,19)            109.6283         -DE/DX =    0.0                 !
 ! A30   A(6,11,20)            109.6255         -DE/DX =    0.0                 !
 ! A31   A(6,11,21)            106.6336         -DE/DX =    0.0                 !
 ! A32   A(19,11,20)           109.7619         -DE/DX =    0.0                 !
 ! A33   A(19,11,21)           110.5693         -DE/DX =    0.0                 !
 ! A34   A(20,11,21)           110.5692         -DE/DX =    0.0                 !
 ! A35   A(10,12,14)           104.0586         -DE/DX =    0.0                 !
 ! A36   A(9,13,22)            109.8161         -DE/DX =    0.0                 !
 ! A37   A(9,13,23)            108.5738         -DE/DX =    0.0                 !
 ! A38   A(9,13,24)            110.0007         -DE/DX =    0.0                 !
 ! A39   A(22,13,23)           109.6196         -DE/DX =    0.0                 !
 ! A40   A(22,13,24)           109.1254         -DE/DX =    0.0                 !
 ! A41   A(23,13,24)           109.6932         -DE/DX =    0.0                 !
 ! A42   A(9,14,12)            112.535          -DE/DX =    0.0                 !
 ! A43   A(9,14,25)            123.0734         -DE/DX =    0.0                 !
 ! A44   A(12,14,25)           124.3915         -DE/DX =    0.0                 !
 ! D1    D(3,1,2,5)           -179.9721         -DE/DX =    0.0                 !
 ! D2    D(3,1,2,6)              0.0062         -DE/DX =    0.0                 !
 ! D3    D(4,1,2,5)             -0.0313         -DE/DX =    0.0                 !
 ! D4    D(4,1,2,6)            179.947          -DE/DX =    0.0                 !
 ! D5    D(2,1,3,7)            179.9102         -DE/DX =    0.0                 !
 ! D6    D(2,1,3,8)             -0.0643         -DE/DX =    0.0                 !
 ! D7    D(4,1,3,7)             -0.0324         -DE/DX =    0.0                 !
 ! D8    D(4,1,3,8)            179.9931         -DE/DX =    0.0                 !
 ! D9    D(2,1,4,15)          -179.9933         -DE/DX =    0.0                 !
 ! D10   D(2,1,4,16)            62.3055         -DE/DX =    0.0                 !
 ! D11   D(2,1,4,17)           -62.2906         -DE/DX =    0.0                 !
 ! D12   D(3,1,4,15)            -0.0482         -DE/DX =    0.0                 !
 ! D13   D(3,1,4,16)          -117.7494         -DE/DX =    0.0                 !
 ! D14   D(3,1,4,17)           117.6545         -DE/DX =    0.0                 !
 ! D15   D(1,2,5,18)             0.0018         -DE/DX =    0.0                 !
 ! D16   D(6,2,5,18)           180.0218         -DE/DX =    0.0                 !
 ! D17   D(1,2,6,10)             0.0069         -DE/DX =    0.0                 !
 ! D18   D(1,2,6,11)          -179.9914         -DE/DX =    0.0                 !
 ! D19   D(5,2,6,10)           179.9866         -DE/DX =    0.0                 !
 ! D20   D(5,2,6,11)            -0.0117         -DE/DX =    0.0                 !
 ! D21   D(1,3,8,9)            179.8368         -DE/DX =    0.0                 !
 ! D22   D(1,3,8,10)             0.1168         -DE/DX =    0.0                 !
 ! D23   D(7,3,8,9)             -0.1348         -DE/DX =    0.0                 !
 ! D24   D(7,3,8,10)          -179.8547         -DE/DX =    0.0                 !
 ! D25   D(2,6,10,8)             0.046          -DE/DX =    0.0                 !
 ! D26   D(2,6,10,12)         -179.8405         -DE/DX =    0.0                 !
 ! D27   D(11,6,10,8)         -179.9557         -DE/DX =    0.0                 !
 ! D28   D(11,6,10,12)           0.1578         -DE/DX =    0.0                 !
 ! D29   D(2,6,11,19)           60.1862         -DE/DX =    0.0                 !
 ! D30   D(2,6,11,20)          -60.3635         -DE/DX =    0.0                 !
 ! D31   D(2,6,11,21)          179.9122         -DE/DX =    0.0                 !
 ! D32   D(10,6,11,19)        -119.8121         -DE/DX =    0.0                 !
 ! D33   D(10,6,11,20)         119.6383         -DE/DX =    0.0                 !
 ! D34   D(10,6,11,21)          -0.0861         -DE/DX =    0.0                 !
 ! D35   D(3,8,9,13)             0.6998         -DE/DX =    0.0                 !
 ! D36   D(3,8,9,14)          -179.7754         -DE/DX =    0.0                 !
 ! D37   D(10,8,9,13)         -179.5421         -DE/DX =    0.0                 !
 ! D38   D(10,8,9,14)           -0.0173         -DE/DX =    0.0                 !
 ! D39   D(3,8,10,6)            -0.1164         -DE/DX =    0.0                 !
 ! D40   D(3,8,10,12)          179.7853         -DE/DX =    0.0                 !
 ! D41   D(9,8,10,6)          -179.8992         -DE/DX =    0.0                 !
 ! D42   D(9,8,10,12)            0.0025         -DE/DX =    0.0                 !
 ! D43   D(8,9,13,22)          -55.3352         -DE/DX =    0.0                 !
 ! D44   D(8,9,13,23)         -175.1767         -DE/DX =    0.0                 !
 ! D45   D(8,9,13,24)           64.7819         -DE/DX =    0.0                 !
 ! D46   D(14,9,13,22)         125.2391         -DE/DX =    0.0                 !
 ! D47   D(14,9,13,23)           5.3975         -DE/DX =    0.0                 !
 ! D48   D(14,9,13,24)        -114.6439         -DE/DX =    0.0                 !
 ! D49   D(8,9,14,12)            0.0274         -DE/DX =    0.0                 !
 ! D50   D(8,9,14,25)          179.9856         -DE/DX =    0.0                 !
 ! D51   D(13,9,14,12)         179.5438         -DE/DX =    0.0                 !
 ! D52   D(13,9,14,25)          -0.4981         -DE/DX =    0.0                 !
 ! D53   D(6,10,12,14)         179.9091         -DE/DX =    0.0                 !
 ! D54   D(8,10,12,14)           0.0134         -DE/DX =    0.0                 !
 ! D55   D(10,12,14,9)          -0.0252         -DE/DX =    0.0                 !
 ! D56   D(10,12,14,25)       -179.9827         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0       -1.806871    0.821054    0.082534
      2          6           0       -1.764657   -0.475936   -0.314639
      3          6           0       -0.616587    1.617156    0.401491
      4          6           0       -3.117820    1.508121    0.211891
      5          8           0       -2.876086   -1.166039   -0.596629
      6          7           0       -0.629794   -1.163488   -0.456302
      7          8           0       -0.733727    2.792744    0.754861
      8          6           0        0.570686    0.835933    0.235645
      9          7           0        1.909693    1.150120    0.412730
     10          6           0        0.563390   -0.493331   -0.175691
     11          6           0       -0.618525   -2.585769   -0.894210
     12          7           0        1.818500   -1.006085   -0.259183
     13          6           0        2.445766    2.449349    0.856336
     14          6           0        2.616363    0.019133    0.105736
     15          1           0       -2.911998    2.527173    0.538856
     16          1           0       -3.735768    1.023053    0.973185
     17          1           0       -3.627192    1.555612   -0.755059
     18          1           0       -3.745621   -0.724543   -0.514752
     19          1           0       -1.072841   -2.668503   -1.882205
     20          1           0       -1.175630   -3.193329   -0.180120
     21          1           0        0.426316   -2.894080   -0.926181
     22          1           0        2.083901    3.242081    0.200356
     23          1           0        3.534804    2.408252    0.814805
     24          1           0        2.124379    2.656366    1.878132
     25          1           0        3.691795   -0.033553    0.153532
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  N    0.000000
     2  C    1.357097   0.000000
     3  C    1.467068   2.492377   0.000000
     4  C    1.485726   2.458610   2.510778   0.000000
     5  O    2.356486   1.338295   3.721257   2.804153   0.000000
     6  N    2.369444   1.334433   2.909977   3.711368   2.250673
     7  O    2.343336   3.590392   1.233126   2.762059   4.699808
     8  C    2.382528   2.734528   1.430884   3.749330   4.071954
     9  N    3.745686   4.083378   2.569112   5.044243   5.411754
    10  C    2.722577   2.332255   2.485888   4.208009   3.529833
    11  C    3.738000   2.470004   4.398116   4.922385   2.683424
    12  N    4.074129   3.622589   3.639716   5.559712   4.709415
    13  C    4.618986   5.258911   3.205844   5.679323   6.595775
    14  C    4.495399   4.428900   3.618441   5.925303   5.662592
    15  H    2.083357   3.326185   2.473037   1.089833   3.863992
    16  H    2.134176   2.791189   3.226311   1.093946   2.827631
    17  H    2.134177   2.791092   3.225701   1.093942   2.827834
    18  H    2.550367   2.006506   4.014214   2.430418   0.978629
    19  H    4.071364   2.782664   4.877531   5.100133   2.676152
    20  H    4.072189   2.783752   4.877659   5.101902   2.678607
    21  H    4.450489   3.319905   4.816805   5.765022   3.741736
    22  H    4.584033   5.375897   3.158080   5.483125   6.683426
    23  H    5.620401   6.138280   4.246258   6.740263   7.474438
    24  H    4.695451   5.453821   3.282273   5.619205   6.763126
    25  H    5.565134   5.494339   4.620441   6.982193   6.706887
                    6          7          8          9         10
     6  N    0.000000
     7  O    4.138779   0.000000
     8  C    2.432618   2.408358   0.000000
     9  N    3.543585   3.130965   1.386727   0.000000
    10  C    1.396976   3.653318   1.391472   2.204473   0.000000
    11  C    1.488212   5.626821   3.794581   4.696472   2.508285
    12  N    2.461255   4.687564   2.279239   2.260310   1.358377
    13  C    4.922873   3.199593   2.550352   1.473825   3.642497
    14  C    3.500288   4.397430   2.206544   1.368488   2.134601
    15  H    4.451940   2.205005   3.883466   5.016063   4.659650
    16  H    4.058506   3.491665   4.373159   5.674635   4.701287
    17  H    4.057975   3.490344   4.372827   5.673205   4.700512
    18  H    3.147137   4.801534   4.650665   6.029690   4.328510
    19  H    2.120038   6.074071   4.412204   5.361354   3.212602
    20  H    2.120015   6.074746   4.411058   5.360619   3.211572
    21  H    2.081130   6.042481   3.909435   4.510947   2.519051
    22  H    5.215782   2.906615   2.842642   2.109918   4.050514
    23  H    5.631778   4.286232   3.404939   2.094170   4.269610
    24  H    5.256076   3.073940   2.902705   2.112409   4.071298
    25  H    4.508302   5.285338   3.240999   2.155029   3.179104
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.972836   0.000000
    13  C    6.148717   3.684817   0.000000
    14  C    4.271992   1.349379   2.549207   0.000000
    15  H    5.784105   5.958053   5.367726   6.086102   0.000000
    16  H    5.121324   6.040366   6.345024   6.489214   1.769072
    17  H    5.120789   6.038523   6.346352   6.487197   1.769082
    18  H    3.658808   5.577098   7.091315   6.435286   3.518334
    19  H    1.090587   3.709136   6.787681   4.978507   6.019890
    20  H    1.090604   3.708787   6.784435   4.978035   6.021299
    21  H    1.089849   2.438767   5.983960   3.787871   6.533043
    22  H    6.516519   4.281183   1.090724   3.268006   5.058130
    23  H    6.716482   3.969490   1.090604   2.655975   6.453801
    24  H    6.533712   4.251497   1.090968   3.215343   5.213006
    25  H    5.117660   2.150672   2.865541   1.077782   7.093368
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.811694   0.000000
    18  H    2.295244   2.295840   0.000000
    19  H    5.373268   5.063429   3.576682   0.000000
    20  H    5.065797   5.375235   3.579349   1.784124   0.000000
    21  H    6.022828   6.021625   4.720299   1.792300   1.792313
    22  H    6.276137   6.031052   7.087229   7.016914   7.223836
    23  H    7.403045   7.381441   8.036586   7.367340   7.386188
    24  H    6.150444   6.420742   7.184242   7.260618   7.024627
    25  H    7.546982   7.544439   7.499282   5.812826   5.812687
                   21         22         23         24         25
    21  H    0.000000
    22  H    6.455164   0.000000
    23  H    6.388150   1.782677   0.000000
    24  H    6.446319   1.777535   1.783683   0.000000
    25  H    4.473450   3.649286   2.534628   3.559031   0.000000
 Stoichiometry    C8H11N4O2(1+)
 Framework group  C1[X(C8H11N4O2)]
 Deg. of freedom    69
 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          7           0       -1.240604    1.095923    0.000147
      2          6           0       -1.752955   -0.160742    0.000877
      3          6           0        0.196148    1.392621   -0.000751
      4          6           0       -2.158501    2.264189   -0.001097
      5          8           0       -3.071985   -0.387002    0.001132
      6          7           0       -0.997969   -1.261065    0.000973
      7          8           0        0.587455    2.562012   -0.003054
      8          6           0        0.959928    0.182634    0.000763
      9          7           0        2.328641   -0.040144   -0.002316
     10          6           0        0.387975   -1.085855    0.000428
     11          6           0       -1.592166   -2.625507    0.001593
     12          7           0        1.327682   -2.066738   -0.002617
     13          6           0        3.377285    0.995438    0.006278
     14          6           0        2.499640   -1.397905   -0.003889
     15          1           0       -1.535389    3.158318   -0.001633
     16          1           0       -2.771997    2.275576    0.904558
     17          1           0       -2.771449    2.274083   -0.907135
     18          1           0       -3.686781    0.374404    0.000755
     19          1           0       -2.206970   -2.757751   -0.889423
     20          1           0       -2.203852   -2.758250    0.894699
     21          1           0       -0.759330   -3.328467   -0.000061
     22          1           0        3.229612    1.678159   -0.831436
     23          1           0        4.348238    0.507397   -0.085830
     24          1           0        3.336578    1.559974    0.938937
     25          1           0        3.469203   -1.868599   -0.006576
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0419415      0.6823179      0.4156036

 **********************************************************************

            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)
       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)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -19.88911 -19.79890 -15.02658 -15.02376 -14.99839
 Alpha  occ. eigenvalues --  -14.92794 -10.93620 -10.87117 -10.81101 -10.79100
 Alpha  occ. eigenvalues --  -10.77589 -10.76055 -10.74021 -10.73041  -1.44706
 Alpha  occ. eigenvalues --   -1.36452  -1.33159  -1.30072  -1.24826  -1.17388
 Alpha  occ. eigenvalues --   -1.07045  -1.02928  -0.98040  -0.97571  -0.94237
 Alpha  occ. eigenvalues --   -0.93370  -0.86518  -0.84878  -0.82221  -0.78354
 Alpha  occ. eigenvalues --   -0.76880  -0.73634  -0.71380  -0.71267  -0.70189
 Alpha  occ. eigenvalues --   -0.69553  -0.68199  -0.67063  -0.65782  -0.65618
 Alpha  occ. eigenvalues --   -0.64424  -0.63724  -0.62383  -0.62087  -0.61416
 Alpha  occ. eigenvalues --   -0.57978  -0.53176  -0.52676  -0.50343  -0.49027
 Alpha  occ. eigenvalues --   -0.45067
 Alpha virt. eigenvalues --   -0.16811  -0.16280  -0.07659  -0.07607  -0.02852
 Alpha virt. eigenvalues --   -0.00264   0.00737   0.01013   0.01572   0.02301
 Alpha virt. eigenvalues --    0.03590   0.04202   0.06455   0.07234   0.07712
 Alpha virt. eigenvalues --    0.08665   0.08875   0.09209   0.10103   0.10263
 Alpha virt. eigenvalues --    0.11000   0.12118   0.12745   0.14651   0.15265
 Alpha virt. eigenvalues --    0.16885   0.17115   0.17469   0.18057   0.18797
 Alpha virt. eigenvalues --    0.20511   0.21909   0.21991   0.22782   0.23661
 Alpha virt. eigenvalues --    0.25149   0.25266   0.26330   0.26675   0.27597
 Alpha virt. eigenvalues --    0.28353   0.29255   0.31372   0.32779   0.34333
 Alpha virt. eigenvalues --    0.35037   0.37448   0.38718   0.39331   0.39629
 Alpha virt. eigenvalues --    0.44199   0.45722   0.48251   0.50916   0.51435
 Alpha virt. eigenvalues --    0.53459   0.53683   0.56243   0.58650   0.60020
 Alpha virt. eigenvalues --    0.61237   0.64654   0.66697   0.67384   0.70968
 Alpha virt. eigenvalues --    0.74385   0.76935   0.77845   0.79934   0.80401
 Alpha virt. eigenvalues --    0.82009   0.83566   0.86174   0.87051   0.88812
 Alpha virt. eigenvalues --    0.91314   0.94272   0.96819   0.99321   1.02363
 Alpha virt. eigenvalues --    1.04143   1.05709   1.06245   1.06580   1.08260
 Alpha virt. eigenvalues --    1.11287   1.14533   1.15396   1.17999   1.19931
 Alpha virt. eigenvalues --    1.23437   1.32922   1.37850   1.39864   1.46654
 Alpha virt. eigenvalues --    1.61308   1.68406  22.51329  22.58600  22.71005
 Alpha virt. eigenvalues --   22.77618  22.78199  22.80639  22.82004  22.92446
 Alpha virt. eigenvalues --   31.76033  31.79166  31.81032  31.88037  41.88191
 Alpha virt. eigenvalues --   41.98155
          Condensed to atoms (all electrons):
              1          2          3          4          5          6
     1  N    7.050064   0.347004   0.065095   0.224812  -0.054028  -0.052657
     2  C    0.347004   4.858817  -0.076261  -0.066476   0.375223   0.390893
     3  C    0.065095  -0.076261   4.889137  -0.079627  -0.000796   0.001684
     4  C    0.224812  -0.066476  -0.079627   5.438159   0.008982   0.002610
     5  O   -0.054028   0.375223  -0.000796   0.008982   7.930616  -0.060368
     6  N   -0.052657   0.390893   0.001684   0.002610  -0.060368   6.640084
     7  O   -0.084114  -0.003453   0.670499  -0.022014  -0.000056   0.000125
     8  C   -0.084024   0.005849   0.231672  -0.002910  -0.001855  -0.060196
     9  N    0.003689   0.000712   0.002793  -0.000064  -0.000004   0.004259
    10  C    0.022524  -0.173671  -0.031160   0.001701   0.000173   0.240933
    11  C    0.000862  -0.061396   0.000142  -0.000045  -0.004124   0.218372
    12  N   -0.000994  -0.001910  -0.000781  -0.000021  -0.000005  -0.028386
    13  C   -0.000180  -0.000157   0.003691   0.000006   0.000000   0.000030
    14  C   -0.000146  -0.001317   0.000907   0.000016  -0.000007   0.003626
    15  H   -0.022159   0.005498  -0.006276   0.354768   0.000470  -0.000013
    16  H   -0.038420  -0.006700   0.001255   0.369983  -0.001712  -0.000077
    17  H   -0.038449  -0.006677   0.001198   0.370068  -0.001711  -0.000078
    18  H    0.000298  -0.030099   0.000354   0.007666   0.264447   0.002432
    19  H    0.000050  -0.007874  -0.000027   0.000000   0.000368  -0.033876
    20  H    0.000048  -0.007860  -0.000028   0.000000   0.000360  -0.033917
    21  H   -0.000073   0.006012  -0.000081   0.000005   0.000059  -0.021304
    22  H    0.000007   0.000006   0.001144   0.000001   0.000000  -0.000007
    23  H    0.000001   0.000003   0.000150   0.000000   0.000000   0.000002
    24  H    0.000003   0.000002   0.000599   0.000000   0.000000  -0.000005
    25  H    0.000000   0.000024  -0.000133   0.000000   0.000000   0.000037
              7          8          9         10         11         12
     1  N   -0.084114  -0.084024   0.003689   0.022524   0.000862  -0.000994
     2  C   -0.003453   0.005849   0.000712  -0.173671  -0.061396  -0.001910
     3  C    0.670499   0.231672   0.002793  -0.031160   0.000142  -0.000781
     4  C   -0.022014  -0.002910  -0.000064   0.001701  -0.000045  -0.000021
     5  O   -0.000056  -0.001855  -0.000004   0.000173  -0.004124  -0.000005
     6  N    0.000125  -0.060196   0.004259   0.240933   0.218372  -0.028386
     7  O    7.722392  -0.049086  -0.000372  -0.001584  -0.000003  -0.000112
     8  C   -0.049086   5.522227   0.308880   0.318547  -0.001753  -0.099787
     9  N   -0.000372   0.308880   6.561764  -0.113310  -0.000238  -0.066045
    10  C   -0.001584   0.318547  -0.113310   5.337103  -0.058301   0.494438
    11  C   -0.000003  -0.001753  -0.000238  -0.058301   5.308120  -0.002670
    12  N   -0.000112  -0.099787  -0.066045   0.494438  -0.002670   6.252774
    13  C    0.001969  -0.057015   0.193281   0.015696   0.000017   0.005456
    14  C   -0.000049  -0.171664   0.456718  -0.227568   0.001341   0.571179
    15  H    0.014425   0.000317  -0.000002  -0.000154   0.000005   0.000000
    16  H   -0.000172   0.000221   0.000002  -0.000027  -0.000007   0.000000
    17  H   -0.000180   0.000224   0.000002  -0.000026  -0.000007   0.000000
    18  H   -0.000005   0.000031   0.000000   0.000049   0.000480   0.000000
    19  H    0.000000   0.000006   0.000000   0.003080   0.373394  -0.000023
    20  H    0.000000   0.000007   0.000000   0.003071   0.373378  -0.000022
    21  H    0.000000   0.000606  -0.000004  -0.010796   0.362854   0.009257
    22  H   -0.000384  -0.003833  -0.031142  -0.000583   0.000000  -0.000199
    23  H    0.000056   0.001535  -0.027564   0.000078   0.000000   0.000129
    24  H   -0.000423  -0.002370  -0.033723  -0.000538   0.000000  -0.000172
    25  H    0.000000  -0.004507  -0.030059   0.011230  -0.000010  -0.015081
             13         14         15         16         17         18
     1  N   -0.000180  -0.000146  -0.022159  -0.038420  -0.038449   0.000298
     2  C   -0.000157  -0.001317   0.005498  -0.006700  -0.006677  -0.030099
     3  C    0.003691   0.000907  -0.006276   0.001255   0.001198   0.000354
     4  C    0.000006   0.000016   0.354768   0.369983   0.370068   0.007666
     5  O    0.000000  -0.000007   0.000470  -0.001712  -0.001711   0.264447
     6  N    0.000030   0.003626  -0.000013  -0.000077  -0.000078   0.002432
     7  O    0.001969  -0.000049   0.014425  -0.000172  -0.000180  -0.000005
     8  C   -0.057015  -0.171664   0.000317   0.000221   0.000224   0.000031
     9  N    0.193281   0.456718  -0.000002   0.000002   0.000002   0.000000
    10  C    0.015696  -0.227568  -0.000154  -0.000027  -0.000026   0.000049
    11  C    0.000017   0.001341   0.000005  -0.000007  -0.000007   0.000480
    12  N    0.005456   0.571179   0.000000   0.000000   0.000000   0.000000
    13  C    5.272982  -0.020146   0.000003   0.000000   0.000000   0.000000
    14  C   -0.020146   5.161565   0.000000   0.000000   0.000000   0.000000
    15  H    0.000003   0.000000   0.343078  -0.011860  -0.011870   0.000048
    16  H    0.000000   0.000000  -0.011860   0.449128  -0.026563   0.000652
    17  H    0.000000   0.000000  -0.011870  -0.026563   0.449080   0.000641
    18  H    0.000000   0.000000   0.000048   0.000652   0.000641   0.275875
    19  H    0.000000  -0.000004   0.000000   0.000000  -0.000001  -0.000004
    20  H    0.000000  -0.000004   0.000000  -0.000001   0.000000  -0.000004
    21  H   -0.000001  -0.000230   0.000000   0.000000   0.000000   0.000000
    22  H    0.369687   0.000074   0.000000   0.000000   0.000000   0.000000
    23  H    0.363931  -0.000091   0.000000   0.000000   0.000000   0.000000
    24  H    0.370828  -0.000869   0.000000   0.000000   0.000000   0.000000
    25  H   -0.000623   0.350388   0.000000   0.000000   0.000000   0.000000
             19         20         21         22         23         24
     1  N    0.000050   0.000048  -0.000073   0.000007   0.000001   0.000003
     2  C   -0.007874  -0.007860   0.006012   0.000006   0.000003   0.000002
     3  C   -0.000027  -0.000028  -0.000081   0.001144   0.000150   0.000599
     4  C    0.000000   0.000000   0.000005   0.000001   0.000000   0.000000
     5  O    0.000368   0.000360   0.000059   0.000000   0.000000   0.000000
     6  N   -0.033876  -0.033917  -0.021304  -0.000007   0.000002  -0.000005
     7  O    0.000000   0.000000   0.000000  -0.000384   0.000056  -0.000423
     8  C    0.000006   0.000007   0.000606  -0.003833   0.001535  -0.002370
     9  N    0.000000   0.000000  -0.000004  -0.031142  -0.027564  -0.033723
    10  C    0.003080   0.003071  -0.010796  -0.000583   0.000078  -0.000538
    11  C    0.373394   0.373378   0.362854   0.000000   0.000000   0.000000
    12  N   -0.000023  -0.000022   0.009257  -0.000199   0.000129  -0.000172
    13  C    0.000000   0.000000  -0.000001   0.369687   0.363931   0.370828
    14  C   -0.000004  -0.000004  -0.000230   0.000074  -0.000091  -0.000869
    15  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  H    0.000000  -0.000001   0.000000   0.000000   0.000000   0.000000
    17  H   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    18  H   -0.000004  -0.000004   0.000000   0.000000   0.000000   0.000000
    19  H    0.430015  -0.018693  -0.016532   0.000000   0.000000   0.000000
    20  H   -0.018693   0.430051  -0.016528   0.000000   0.000000   0.000000
    21  H   -0.016532  -0.016528   0.389657   0.000000   0.000000   0.000000
    22  H    0.000000   0.000000   0.000000   0.431299  -0.019294  -0.018863
    23  H    0.000000   0.000000   0.000000  -0.019294   0.456544  -0.019102
    24  H    0.000000   0.000000   0.000000  -0.018863  -0.019102   0.433898
    25  H    0.000000   0.000000  -0.000005  -0.000009  -0.000003   0.000013
             25
     1  N    0.000000
     2  C    0.000024
     3  C   -0.000133
     4  C    0.000000
     5  O    0.000000
     6  N    0.000037
     7  O    0.000000
     8  C   -0.004507
     9  N   -0.030059
    10  C    0.011230
    11  C   -0.000010
    12  N   -0.015081
    13  C   -0.000623
    14  C    0.350388
    15  H    0.000000
    16  H    0.000000
    17  H    0.000000
    18  H    0.000000
    19  H    0.000000
    20  H    0.000000
    21  H   -0.000005
    22  H   -0.000009
    23  H   -0.000003
    24  H    0.000013
    25  H    0.383965
 Mulliken atomic charges:
              1
     1  N   -0.339212
     2  C    0.453809
     3  C    0.324849
     4  C   -0.607621
     5  O   -0.456030
     6  N   -0.214202
     7  O   -0.247460
     8  C    0.148876
     9  N   -0.229575
    10  C    0.169095
    11  C   -0.510409
    12  N   -0.117026
    13  C   -0.519456
    14  C   -0.123718
    15  H    0.333722
    16  H    0.264298
    17  H    0.264347
    18  H    0.477138
    19  H    0.270121
    20  H    0.270142
    21  H    0.297101
    22  H    0.272094
    23  H    0.243626
    24  H    0.270723
    25  H    0.304771
 Sum of Mulliken atomic charges =   1.00000
 Mulliken charges with hydrogens summed into heavy atoms:
              1
     1  N   -0.339212
     2  C    0.453809
     3  C    0.324849
     4  C    0.254746
     5  O    0.021108
     6  N   -0.214202
     7  O   -0.247460
     8  C    0.148876
     9  N   -0.229575
    10  C    0.169095
    11  C    0.326954
    12  N   -0.117026
    13  C    0.266986
    14  C    0.181053
 Sum of Mulliken charges with hydrogens summed into heavy atoms =   1.00000
 Electronic spatial extent (au):  <R**2>=           2591.5198
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -3.2289    Y=              0.5383    Z=              0.0139  Tot=              3.2735
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -31.1837   YY=            -74.0962   ZZ=            -79.6465
   XY=             -6.0995   XZ=              0.0191   YZ=              0.0075
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             30.4584   YY=            -12.4541   ZZ=            -18.0043
   XY=             -6.0995   XZ=              0.0191   YZ=              0.0075
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              7.3357  YYY=            -10.4642  ZZZ=              0.2699  XYY=            -39.9819
  XXY=             26.3180  XXZ=             -0.0917  XZZ=             -8.1727  YZZ=              5.0811
  YYZ=             -0.0713  XYZ=              0.1686
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -1284.3072 YYYY=          -1265.7742 ZZZZ=            -93.1611 XXXY=            -97.2113
 XXXZ=             -1.2162 YYYX=             12.0878 YYYZ=             -0.5452 ZZZX=              0.9453
 ZZZY=              0.2836 XXYY=           -423.8362 XXZZ=           -327.0059 YYZZ=           -225.2507
 XXYZ=              0.8537 YYXZ=             -0.2295 ZZXY=             10.5408
 N-N= 9.384963615438D+02 E-N=-3.445285598925D+03  KE= 6.770677058725D+02

 Test job not archived.
 1|1|UNPC-IBA-100-231|FOpt|RM062X|SDD|C8H11N4O2(1+)|UB-USER|28-Sep-2023
 |0||# M062x/SDD iop(5/13=1) freq opt pop=minimal|||1,1|N,-1.8068705944
 ,0.8210541997,0.0825339575|C,-1.7646572601,-0.4759357067,-0.3146394532
 |C,-0.6165865215,1.6171558896,0.4014907376|C,-3.1178197856,1.508120680
 3,0.2118912729|O,-2.8760857492,-1.1660392678,-0.5966294827|N,-0.629793
 5701,-1.1634883752,-0.4563017479|O,-0.7337269936,2.79274447,0.75486076
 3|C,0.5706858387,0.8359333091,0.2356450703|N,1.9096933112,1.1501196114
 ,0.4127297633|C,0.5633902315,-0.493330835,-0.1756914988|C,-0.618525384
 6,-2.5857694889,-0.8942102337|N,1.8185003255,-1.0060853638,-0.25918324
 55|C,2.4457660834,2.4493494571,0.8563362088|C,2.6163634629,0.019133104
 4,0.1057360449|H,-2.9119975072,2.5271729335,0.5388557472|H,-3.73576769
 38,1.0230530972,0.9731847718|H,-3.627192447,1.5556121087,-0.7550594166
 |H,-3.7456208545,-0.7245430547,-0.5147522319|H,-1.0728413464,-2.668502
 8088,-1.8822047944|H,-1.175629548,-3.1933286242,-0.1801201638|H,0.4263
 161322,-2.8940799166,-0.9261806852|H,2.0839014542,3.242080859,0.200356
 0397|H,3.534804317,2.4082522941,0.8148048287|H,2.1243786764,2.65636605
 03,1.878131592|H,3.6917954231,-0.0335526228,0.1535321559||Version=IA32
 W-G09RevA.02|State=1-A|HF=-680.336493|RMSD=6.452e-009|RMSF=1.751e-005|
 Dipole=-1.2449912,-0.2879591,-0.1606133|Quadrupole=20.6253103,-8.17562
 96,-12.4496808,7.797894,4.5348352,2.1048315|PG=C01 [X(C8H11N4O2)]||@


 MICHAEL FARADAY, ASKED BY A POLITICIAN WHAT GOOD
 HIS ELECTRICAL DISCOVERIES WERE, REPLIED 
 "AT PRESENT I DO NOT KNOW, BUT ONE DAY YOU WILL BE
 ABLE TO TAX THEM."
 Job cpu time:  0 days  1 hours 14 minutes  7.0 seconds.
 File lengths (MBytes):  RWF=     24 Int=      0 D2E=      0 Chk=      3 Scr=      1
 Normal termination of Gaussian 09 at Thu Sep 28 10:12:29 2023.
 Link1:  Proceeding to internal job step number  2.
 --------------------------------------------------------------------
 #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RM062X/SDD Freq
 --------------------------------------------------------------------
 1/10=4,29=7,30=1,38=1,40=1/1,3;
 2/12=2,40=1/2;
 3/5=17,6=7,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1/1,2,3;
 4/5=101/1;
 5/5=2,98=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=2,18=1,28=1/1;
 7/8=1,10=1,25=1/1,2,3,16;
 1/10=4,30=1/3;
 99//99;

 

 Redundant internal coordinates taken from checkpoint file:
 D:\Desktop\g09w\gxx.chk
 Charge =  1 Multiplicity = 1
 N,0,-1.8068705944,0.8210541997,0.0825339575
 C,0,-1.7646572601,-0.4759357067,-0.3146394532
 C,0,-0.6165865215,1.6171558896,0.4014907376
 C,0,-3.1178197856,1.5081206803,0.2118912729
 O,0,-2.8760857492,-1.1660392678,-0.5966294827
 N,0,-0.6297935701,-1.1634883752,-0.4563017479
 O,0,-0.7337269936,2.79274447,0.754860763
 C,0,0.5706858387,0.8359333091,0.2356450703
 N,0,1.9096933112,1.1501196114,0.4127297633
 C,0,0.5633902315,-0.493330835,-0.1756914988
 C,0,-0.6185253846,-2.5857694889,-0.8942102337
 N,0,1.8185003255,-1.0060853638,-0.2591832455
 C,0,2.4457660834,2.4493494571,0.8563362088
 C,0,2.6163634629,0.0191331044,0.1057360449
 H,0,-2.9119975072,2.5271729335,0.5388557472
 H,0,-3.7357676938,1.0230530972,0.9731847718
 H,0,-3.627192447,1.5556121087,-0.7550594166
 H,0,-3.7456208545,-0.7245430547,-0.5147522319
 H,0,-1.0728413464,-2.6685028088,-1.8822047944
 H,0,-1.175629548,-3.1933286242,-0.1801201638
 H,0,0.4263161322,-2.8940799166,-0.9261806852
 H,0,2.0839014542,3.242080859,0.2003560397
 H,0,3.534804317,2.4082522941,0.8148048287
 H,0,2.1243786764,2.6563660503,1.878131592
 H,0,3.6917954231,-0.0335526228,0.1535321559
 Recover connectivity data from disk.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.3571         calculate D2E/DX2 analytically  !
 ! R2    R(1,3)                  1.4671         calculate D2E/DX2 analytically  !
 ! R3    R(1,4)                  1.4857         calculate D2E/DX2 analytically  !
 ! R4    R(2,5)                  1.3383         calculate D2E/DX2 analytically  !
 ! R5    R(2,6)                  1.3344         calculate D2E/DX2 analytically  !
 ! R6    R(3,7)                  1.2331         calculate D2E/DX2 analytically  !
 ! R7    R(3,8)                  1.4309         calculate D2E/DX2 analytically  !
 ! R8    R(4,15)                 1.0898         calculate D2E/DX2 analytically  !
 ! R9    R(4,16)                 1.0939         calculate D2E/DX2 analytically  !
 ! R10   R(4,17)                 1.0939         calculate D2E/DX2 analytically  !
 ! R11   R(5,18)                 0.9786         calculate D2E/DX2 analytically  !
 ! R12   R(6,10)                 1.397          calculate D2E/DX2 analytically  !
 ! R13   R(6,11)                 1.4882         calculate D2E/DX2 analytically  !
 ! R14   R(8,9)                  1.3867         calculate D2E/DX2 analytically  !
 ! R15   R(8,10)                 1.3915         calculate D2E/DX2 analytically  !
 ! R16   R(9,13)                 1.4738         calculate D2E/DX2 analytically  !
 ! R17   R(9,14)                 1.3685         calculate D2E/DX2 analytically  !
 ! R18   R(10,12)                1.3584         calculate D2E/DX2 analytically  !
 ! R19   R(11,19)                1.0906         calculate D2E/DX2 analytically  !
 ! R20   R(11,20)                1.0906         calculate D2E/DX2 analytically  !
 ! R21   R(11,21)                1.0898         calculate D2E/DX2 analytically  !
 ! R22   R(12,14)                1.3494         calculate D2E/DX2 analytically  !
 ! R23   R(13,22)                1.0907         calculate D2E/DX2 analytically  !
 ! R24   R(13,23)                1.0906         calculate D2E/DX2 analytically  !
 ! R25   R(13,24)                1.091          calculate D2E/DX2 analytically  !
 ! R26   R(14,25)                1.0778         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,3)              123.8489         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,4)              119.6625         calculate D2E/DX2 analytically  !
 ! A3    A(3,1,4)              116.4885         calculate D2E/DX2 analytically  !
 ! A4    A(1,2,5)              121.9145         calculate D2E/DX2 analytically  !
 ! A5    A(1,2,6)              123.363          calculate D2E/DX2 analytically  !
 ! A6    A(5,2,6)              114.7224         calculate D2E/DX2 analytically  !
 ! A7    A(1,3,7)              120.1694         calculate D2E/DX2 analytically  !
 ! A8    A(1,3,8)              110.5934         calculate D2E/DX2 analytically  !
 ! A9    A(7,3,8)              129.2372         calculate D2E/DX2 analytically  !
 ! A10   A(1,4,15)             106.9713         calculate D2E/DX2 analytically  !
 ! A11   A(1,4,16)             110.7301         calculate D2E/DX2 analytically  !
 ! A12   A(1,4,17)             110.7304         calculate D2E/DX2 analytically  !
 ! A13   A(15,4,16)            108.2106         calculate D2E/DX2 analytically  !
 ! A14   A(15,4,17)            108.2118         calculate D2E/DX2 analytically  !
 ! A15   A(16,4,17)            111.7991         calculate D2E/DX2 analytically  !
 ! A16   A(2,5,18)             119.1856         calculate D2E/DX2 analytically  !
 ! A17   A(2,6,10)             117.2509         calculate D2E/DX2 analytically  !
 ! A18   A(2,6,11)             122.0115         calculate D2E/DX2 analytically  !
 ! A19   A(10,6,11)            120.7376         calculate D2E/DX2 analytically  !
 ! A20   A(3,8,9)              131.5057         calculate D2E/DX2 analytically  !
 ! A21   A(3,8,10)             123.4683         calculate D2E/DX2 analytically  !
 ! A22   A(9,8,10)             105.0256         calculate D2E/DX2 analytically  !
 ! A23   A(8,9,13)             126.1127         calculate D2E/DX2 analytically  !
 ! A24   A(8,9,14)             106.4229         calculate D2E/DX2 analytically  !
 ! A25   A(13,9,14)            127.4625         calculate D2E/DX2 analytically  !
 ! A26   A(6,10,8)             121.4753         calculate D2E/DX2 analytically  !
 ! A27   A(6,10,12)            126.5667         calculate D2E/DX2 analytically  !
 ! A28   A(8,10,12)            111.9579         calculate D2E/DX2 analytically  !
 ! A29   A(6,11,19)            109.6283         calculate D2E/DX2 analytically  !
 ! A30   A(6,11,20)            109.6255         calculate D2E/DX2 analytically  !
 ! A31   A(6,11,21)            106.6336         calculate D2E/DX2 analytically  !
 ! A32   A(19,11,20)           109.7619         calculate D2E/DX2 analytically  !
 ! A33   A(19,11,21)           110.5693         calculate D2E/DX2 analytically  !
 ! A34   A(20,11,21)           110.5692         calculate D2E/DX2 analytically  !
 ! A35   A(10,12,14)           104.0586         calculate D2E/DX2 analytically  !
 ! A36   A(9,13,22)            109.8161         calculate D2E/DX2 analytically  !
 ! A37   A(9,13,23)            108.5738         calculate D2E/DX2 analytically  !
 ! A38   A(9,13,24)            110.0007         calculate D2E/DX2 analytically  !
 ! A39   A(22,13,23)           109.6196         calculate D2E/DX2 analytically  !
 ! A40   A(22,13,24)           109.1254         calculate D2E/DX2 analytically  !
 ! A41   A(23,13,24)           109.6932         calculate D2E/DX2 analytically  !
 ! A42   A(9,14,12)            112.535          calculate D2E/DX2 analytically  !
 ! A43   A(9,14,25)            123.0734         calculate D2E/DX2 analytically  !
 ! A44   A(12,14,25)           124.3915         calculate D2E/DX2 analytically  !
 ! D1    D(3,1,2,5)           -179.9721         calculate D2E/DX2 analytically  !
 ! D2    D(3,1,2,6)              0.0062         calculate D2E/DX2 analytically  !
 ! D3    D(4,1,2,5)             -0.0313         calculate D2E/DX2 analytically  !
 ! D4    D(4,1,2,6)            179.947          calculate D2E/DX2 analytically  !
 ! D5    D(2,1,3,7)            179.9102         calculate D2E/DX2 analytically  !
 ! D6    D(2,1,3,8)             -0.0643         calculate D2E/DX2 analytically  !
 ! D7    D(4,1,3,7)             -0.0324         calculate D2E/DX2 analytically  !
 ! D8    D(4,1,3,8)            179.9931         calculate D2E/DX2 analytically  !
 ! D9    D(2,1,4,15)          -179.9933         calculate D2E/DX2 analytically  !
 ! D10   D(2,1,4,16)            62.3055         calculate D2E/DX2 analytically  !
 ! D11   D(2,1,4,17)           -62.2906         calculate D2E/DX2 analytically  !
 ! D12   D(3,1,4,15)            -0.0482         calculate D2E/DX2 analytically  !
 ! D13   D(3,1,4,16)          -117.7494         calculate D2E/DX2 analytically  !
 ! D14   D(3,1,4,17)           117.6545         calculate D2E/DX2 analytically  !
 ! D15   D(1,2,5,18)             0.0018         calculate D2E/DX2 analytically  !
 ! D16   D(6,2,5,18)          -179.9782         calculate D2E/DX2 analytically  !
 ! D17   D(1,2,6,10)             0.0069         calculate D2E/DX2 analytically  !
 ! D18   D(1,2,6,11)          -179.9914         calculate D2E/DX2 analytically  !
 ! D19   D(5,2,6,10)           179.9866         calculate D2E/DX2 analytically  !
 ! D20   D(5,2,6,11)            -0.0117         calculate D2E/DX2 analytically  !
 ! D21   D(1,3,8,9)            179.8368         calculate D2E/DX2 analytically  !
 ! D22   D(1,3,8,10)             0.1168         calculate D2E/DX2 analytically  !
 ! D23   D(7,3,8,9)             -0.1348         calculate D2E/DX2 analytically  !
 ! D24   D(7,3,8,10)          -179.8547         calculate D2E/DX2 analytically  !
 ! D25   D(2,6,10,8)             0.046          calculate D2E/DX2 analytically  !
 ! D26   D(2,6,10,12)         -179.8405         calculate D2E/DX2 analytically  !
 ! D27   D(11,6,10,8)         -179.9557         calculate D2E/DX2 analytically  !
 ! D28   D(11,6,10,12)           0.1578         calculate D2E/DX2 analytically  !
 ! D29   D(2,6,11,19)           60.1862         calculate D2E/DX2 analytically  !
 ! D30   D(2,6,11,20)          -60.3635         calculate D2E/DX2 analytically  !
 ! D31   D(2,6,11,21)          179.9122         calculate D2E/DX2 analytically  !
 ! D32   D(10,6,11,19)        -119.8121         calculate D2E/DX2 analytically  !
 ! D33   D(10,6,11,20)         119.6383         calculate D2E/DX2 analytically  !
 ! D34   D(10,6,11,21)          -0.0861         calculate D2E/DX2 analytically  !
 ! D35   D(3,8,9,13)             0.6998         calculate D2E/DX2 analytically  !
 ! D36   D(3,8,9,14)          -179.7754         calculate D2E/DX2 analytically  !
 ! D37   D(10,8,9,13)         -179.5421         calculate D2E/DX2 analytically  !
 ! D38   D(10,8,9,14)           -0.0173         calculate D2E/DX2 analytically  !
 ! D39   D(3,8,10,6)            -0.1164         calculate D2E/DX2 analytically  !
 ! D40   D(3,8,10,12)          179.7853         calculate D2E/DX2 analytically  !
 ! D41   D(9,8,10,6)          -179.8992         calculate D2E/DX2 analytically  !
 ! D42   D(9,8,10,12)            0.0025         calculate D2E/DX2 analytically  !
 ! D43   D(8,9,13,22)          -55.3352         calculate D2E/DX2 analytically  !
 ! D44   D(8,9,13,23)         -175.1767         calculate D2E/DX2 analytically  !
 ! D45   D(8,9,13,24)           64.7819         calculate D2E/DX2 analytically  !
 ! D46   D(14,9,13,22)         125.2391         calculate D2E/DX2 analytically  !
 ! D47   D(14,9,13,23)           5.3975         calculate D2E/DX2 analytically  !
 ! D48   D(14,9,13,24)        -114.6439         calculate D2E/DX2 analytically  !
 ! D49   D(8,9,14,12)            0.0274         calculate D2E/DX2 analytically  !
 ! D50   D(8,9,14,25)          179.9856         calculate D2E/DX2 analytically  !
 ! D51   D(13,9,14,12)         179.5438         calculate D2E/DX2 analytically  !
 ! D52   D(13,9,14,25)          -0.4981         calculate D2E/DX2 analytically  !
 ! D53   D(6,10,12,14)         179.9091         calculate D2E/DX2 analytically  !
 ! D54   D(8,10,12,14)           0.0134         calculate D2E/DX2 analytically  !
 ! D55   D(10,12,14,9)          -0.0252         calculate D2E/DX2 analytically  !
 ! D56   D(10,12,14,25)       -179.9827         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
 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          7           0       -1.806871    0.821054    0.082534
      2          6           0       -1.764657   -0.475936   -0.314639
      3          6           0       -0.616587    1.617156    0.401491
      4          6           0       -3.117820    1.508121    0.211891
      5          8           0       -2.876086   -1.166039   -0.596629
      6          7           0       -0.629794   -1.163488   -0.456302
      7          8           0       -0.733727    2.792744    0.754861
      8          6           0        0.570686    0.835933    0.235645
      9          7           0        1.909693    1.150120    0.412730
     10          6           0        0.563390   -0.493331   -0.175691
     11          6           0       -0.618525   -2.585769   -0.894210
     12          7           0        1.818500   -1.006085   -0.259183
     13          6           0        2.445766    2.449349    0.856336
     14          6           0        2.616363    0.019133    0.105736
     15          1           0       -2.911998    2.527173    0.538856
     16          1           0       -3.735768    1.023053    0.973185
     17          1           0       -3.627192    1.555612   -0.755059
     18          1           0       -3.745621   -0.724543   -0.514752
     19          1           0       -1.072841   -2.668503   -1.882205
     20          1           0       -1.175630   -3.193329   -0.180120
     21          1           0        0.426316   -2.894080   -0.926181
     22          1           0        2.083901    3.242081    0.200356
     23          1           0        3.534804    2.408252    0.814805
     24          1           0        2.124379    2.656366    1.878132
     25          1           0        3.691795   -0.033553    0.153532
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  N    0.000000
     2  C    1.357097   0.000000
     3  C    1.467068   2.492377   0.000000
     4  C    1.485726   2.458610   2.510778   0.000000
     5  O    2.356486   1.338295   3.721257   2.804153   0.000000
     6  N    2.369444   1.334433   2.909977   3.711368   2.250673
     7  O    2.343336   3.590392   1.233126   2.762059   4.699808
     8  C    2.382528   2.734528   1.430884   3.749330   4.071954
     9  N    3.745686   4.083378   2.569112   5.044243   5.411754
    10  C    2.722577   2.332255   2.485888   4.208009   3.529833
    11  C    3.738000   2.470004   4.398116   4.922385   2.683424
    12  N    4.074129   3.622589   3.639716   5.559712   4.709415
    13  C    4.618986   5.258911   3.205844   5.679323   6.595775
    14  C    4.495399   4.428900   3.618441   5.925303   5.662592
    15  H    2.083357   3.326185   2.473037   1.089833   3.863992
    16  H    2.134176   2.791189   3.226311   1.093946   2.827631
    17  H    2.134177   2.791092   3.225701   1.093942   2.827834
    18  H    2.550367   2.006506   4.014214   2.430418   0.978629
    19  H    4.071364   2.782664   4.877531   5.100133   2.676152
    20  H    4.072189   2.783752   4.877659   5.101902   2.678607
    21  H    4.450489   3.319905   4.816805   5.765022   3.741736
    22  H    4.584033   5.375897   3.158080   5.483125   6.683426
    23  H    5.620401   6.138280   4.246258   6.740263   7.474438
    24  H    4.695451   5.453821   3.282273   5.619205   6.763126
    25  H    5.565134   5.494339   4.620441   6.982193   6.706887
                    6          7          8          9         10
     6  N    0.000000
     7  O    4.138779   0.000000
     8  C    2.432618   2.408358   0.000000
     9  N    3.543585   3.130965   1.386727   0.000000
    10  C    1.396976   3.653318   1.391472   2.204473   0.000000
    11  C    1.488212   5.626821   3.794581   4.696472   2.508285
    12  N    2.461255   4.687564   2.279239   2.260310   1.358377
    13  C    4.922873   3.199593   2.550352   1.473825   3.642497
    14  C    3.500288   4.397430   2.206544   1.368488   2.134601
    15  H    4.451940   2.205005   3.883466   5.016063   4.659650
    16  H    4.058506   3.491665   4.373159   5.674635   4.701287
    17  H    4.057975   3.490344   4.372827   5.673205   4.700512
    18  H    3.147137   4.801534   4.650665   6.029690   4.328510
    19  H    2.120038   6.074071   4.412204   5.361354   3.212602
    20  H    2.120015   6.074746   4.411058   5.360619   3.211572
    21  H    2.081130   6.042481   3.909435   4.510947   2.519051
    22  H    5.215782   2.906615   2.842642   2.109918   4.050514
    23  H    5.631778   4.286232   3.404939   2.094170   4.269610
    24  H    5.256076   3.073940   2.902705   2.112409   4.071298
    25  H    4.508302   5.285338   3.240999   2.155029   3.179104
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.972836   0.000000
    13  C    6.148717   3.684817   0.000000
    14  C    4.271992   1.349379   2.549207   0.000000
    15  H    5.784105   5.958053   5.367726   6.086102   0.000000
    16  H    5.121324   6.040366   6.345024   6.489214   1.769072
    17  H    5.120789   6.038523   6.346352   6.487197   1.769082
    18  H    3.658808   5.577098   7.091315   6.435286   3.518334
    19  H    1.090587   3.709136   6.787681   4.978507   6.019890
    20  H    1.090604   3.708787   6.784435   4.978035   6.021299
    21  H    1.089849   2.438767   5.983960   3.787871   6.533043
    22  H    6.516519   4.281183   1.090724   3.268006   5.058130
    23  H    6.716482   3.969490   1.090604   2.655975   6.453801
    24  H    6.533712   4.251497   1.090968   3.215343   5.213006
    25  H    5.117660   2.150672   2.865541   1.077782   7.093368
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.811694   0.000000
    18  H    2.295244   2.295840   0.000000
    19  H    5.373268   5.063429   3.576682   0.000000
    20  H    5.065797   5.375235   3.579349   1.784124   0.000000
    21  H    6.022828   6.021625   4.720299   1.792300   1.792313
    22  H    6.276137   6.031052   7.087229   7.016914   7.223836
    23  H    7.403045   7.381441   8.036586   7.367340   7.386188
    24  H    6.150444   6.420742   7.184242   7.260618   7.024627
    25  H    7.546982   7.544439   7.499282   5.812826   5.812687
                   21         22         23         24         25
    21  H    0.000000
    22  H    6.455164   0.000000
    23  H    6.388150   1.782677   0.000000
    24  H    6.446319   1.777535   1.783683   0.000000
    25  H    4.473450   3.649286   2.534628   3.559031   0.000000
 Stoichiometry    C8H11N4O2(1+)
 Framework group  C1[X(C8H11N4O2)]
 Deg. of freedom    69
 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          7           0       -1.240604    1.095923    0.000147
      2          6           0       -1.752955   -0.160742    0.000877
      3          6           0        0.196148    1.392621   -0.000751
      4          6           0       -2.158501    2.264189   -0.001097
      5          8           0       -3.071985   -0.387002    0.001132
      6          7           0       -0.997969   -1.261065    0.000973
      7          8           0        0.587455    2.562012   -0.003054
      8          6           0        0.959928    0.182634    0.000763
      9          7           0        2.328641   -0.040144   -0.002316
     10          6           0        0.387975   -1.085855    0.000428
     11          6           0       -1.592166   -2.625507    0.001593
     12          7           0        1.327682   -2.066738   -0.002617
     13          6           0        3.377285    0.995438    0.006278
     14          6           0        2.499640   -1.397905   -0.003889
     15          1           0       -1.535389    3.158318   -0.001633
     16          1           0       -2.771997    2.275576    0.904558
     17          1           0       -2.771449    2.274083   -0.907135
     18          1           0       -3.686781    0.374404    0.000755
     19          1           0       -2.206970   -2.757751   -0.889423
     20          1           0       -2.203852   -2.758250    0.894699
     21          1           0       -0.759330   -3.328467   -0.000061
     22          1           0        3.229612    1.678159   -0.831436
     23          1           0        4.348238    0.507397   -0.085830
     24          1           0        3.336578    1.559974    0.938937
     25          1           0        3.469203   -1.868599   -0.006576
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0419415      0.6823179      0.4156036
 Standard basis: SDD (6D, 10F)
 There are   162 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   162 basis functions,   380 primitive gaussians,   162 cartesian basis functions
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       938.4963615438 Hartrees.
 NAtoms=   25 NActive=   25 NUniq=   25 SFac= 7.50D-01 NAtFMM=   80 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    5671 NPrTT=   29247 LenC2=    5337 LenP2D=   18442.
 LDataN:  DoStor=T MaxTD1= 2 Len=   12
 NBasis=   162 RedAO= T  NBF=   162
 NBsUse=   162 1.00D-06 NBFU=   162
 Initial guess read from the checkpoint file:  D:\Desktop\g09w\gxx.chk
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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)
       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)
 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) =  -680.336492956     A.U. after    1 cycles
             Convg  =    0.4605D-08             -V/T =  2.0048
 Range of M.O.s used for correlation:     1   162
 NBasis=   162 NAE=    51 NBE=    51 NFC=     0 NFV=     0
 NROrb=    162 NOA=    51 NOB=    51 NVA=   111 NVB=   111
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    5671 NPrTT=   29247 LenC2=    5337 LenP2D=   18442.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 G2DrvN: will do    26 centers at a time, making    1 passes doing MaxLOS=1.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFDir/FoFCou used for L=0 through L=1.
 End of G2Drv Frequency-dependent properties file   721 does not exist.
 End of G2Drv Frequency-dependent properties file   722 does not exist.
          IDoAtm=1111111111111111111111111
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          There are    78 degrees of freedom in the 1st order CPHF.  IDoFFX=5.
     75 vectors produced by pass  0 Test12= 7.26D-15 1.28D-09 XBig12= 1.00D+02 6.87D+00.
 AX will form    75 AO Fock derivatives at one time.
     75 vectors produced by pass  1 Test12= 7.26D-15 1.28D-09 XBig12= 1.79D+01 5.32D-01.
     75 vectors produced by pass  2 Test12= 7.26D-15 1.28D-09 XBig12= 1.66D-01 6.82D-02.
     75 vectors produced by pass  3 Test12= 7.26D-15 1.28D-09 XBig12= 6.47D-04 2.96D-03.
     75 vectors produced by pass  4 Test12= 7.26D-15 1.28D-09 XBig12= 2.22D-06 2.12D-04.
     75 vectors produced by pass  5 Test12= 7.26D-15 1.28D-09 XBig12= 6.18D-09 9.23D-06.
     39 vectors produced by pass  6 Test12= 7.26D-15 1.28D-09 XBig12= 1.69D-11 4.04D-07.
      3 vectors produced by pass  7 Test12= 7.26D-15 1.28D-09 XBig12= 4.54D-14 2.49D-08.
      1 vectors produced by pass  8 Test12= 7.26D-15 1.28D-09 XBig12= 1.22D-16 1.31D-09.
 Inverted reduced A of dimension   493 with in-core refinement.
 Isotropic polarizability for W=    0.000000      108.78 Bohr**3.
 End of Minotr Frequency-dependent properties file   721 does not exist.
 End of Minotr Frequency-dependent properties file   722 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)
       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)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -19.88911 -19.79890 -15.02658 -15.02376 -14.99839
 Alpha  occ. eigenvalues --  -14.92794 -10.93620 -10.87117 -10.81101 -10.79100
 Alpha  occ. eigenvalues --  -10.77589 -10.76055 -10.74021 -10.73041  -1.44706
 Alpha  occ. eigenvalues --   -1.36452  -1.33159  -1.30072  -1.24826  -1.17388
 Alpha  occ. eigenvalues --   -1.07045  -1.02928  -0.98040  -0.97571  -0.94237
 Alpha  occ. eigenvalues --   -0.93370  -0.86518  -0.84878  -0.82221  -0.78354
 Alpha  occ. eigenvalues --   -0.76880  -0.73634  -0.71380  -0.71267  -0.70189
 Alpha  occ. eigenvalues --   -0.69553  -0.68199  -0.67063  -0.65782  -0.65618
 Alpha  occ. eigenvalues --   -0.64424  -0.63724  -0.62383  -0.62087  -0.61416
 Alpha  occ. eigenvalues --   -0.57978  -0.53176  -0.52676  -0.50343  -0.49027
 Alpha  occ. eigenvalues --   -0.45067
 Alpha virt. eigenvalues --   -0.16811  -0.16280  -0.07659  -0.07607  -0.02852
 Alpha virt. eigenvalues --   -0.00264   0.00737   0.01013   0.01572   0.02301
 Alpha virt. eigenvalues --    0.03590   0.04202   0.06455   0.07234   0.07712
 Alpha virt. eigenvalues --    0.08665   0.08875   0.09209   0.10103   0.10263
 Alpha virt. eigenvalues --    0.11000   0.12118   0.12745   0.14651   0.15265
 Alpha virt. eigenvalues --    0.16885   0.17115   0.17469   0.18057   0.18797
 Alpha virt. eigenvalues --    0.20511   0.21909   0.21991   0.22782   0.23661
 Alpha virt. eigenvalues --    0.25149   0.25266   0.26330   0.26675   0.27597
 Alpha virt. eigenvalues --    0.28353   0.29255   0.31372   0.32779   0.34333
 Alpha virt. eigenvalues --    0.35037   0.37448   0.38718   0.39331   0.39629
 Alpha virt. eigenvalues --    0.44199   0.45722   0.48251   0.50916   0.51435
 Alpha virt. eigenvalues --    0.53459   0.53683   0.56243   0.58650   0.60020
 Alpha virt. eigenvalues --    0.61237   0.64654   0.66697   0.67384   0.70968
 Alpha virt. eigenvalues --    0.74385   0.76935   0.77845   0.79934   0.80401
 Alpha virt. eigenvalues --    0.82009   0.83566   0.86174   0.87051   0.88812
 Alpha virt. eigenvalues --    0.91314   0.94272   0.96819   0.99321   1.02363
 Alpha virt. eigenvalues --    1.04143   1.05709   1.06245   1.06580   1.08260
 Alpha virt. eigenvalues --    1.11287   1.14533   1.15396   1.17999   1.19931
 Alpha virt. eigenvalues --    1.23437   1.32922   1.37850   1.39864   1.46654
 Alpha virt. eigenvalues --    1.61308   1.68406  22.51329  22.58600  22.71005
 Alpha virt. eigenvalues --   22.77618  22.78199  22.80639  22.82004  22.92446
 Alpha virt. eigenvalues --   31.76033  31.79166  31.81032  31.88037  41.88191
 Alpha virt. eigenvalues --   41.98156
          Condensed to atoms (all electrons):
              1          2          3          4          5          6
     1  N    7.050064   0.347004   0.065095   0.224812  -0.054028  -0.052657
     2  C    0.347004   4.858816  -0.076261  -0.066476   0.375223   0.390893
     3  C    0.065095  -0.076261   4.889137  -0.079627  -0.000796   0.001684
     4  C    0.224812  -0.066476  -0.079627   5.438159   0.008982   0.002610
     5  O   -0.054028   0.375223  -0.000796   0.008982   7.930616  -0.060368
     6  N   -0.052657   0.390893   0.001684   0.002610  -0.060368   6.640084
     7  O   -0.084114  -0.003453   0.670499  -0.022014  -0.000056   0.000125
     8  C   -0.084024   0.005849   0.231671  -0.002910  -0.001855  -0.060196
     9  N    0.003689   0.000712   0.002793  -0.000064  -0.000004   0.004259
    10  C    0.022524  -0.173671  -0.031160   0.001701   0.000173   0.240933
    11  C    0.000862  -0.061396   0.000142  -0.000045  -0.004124   0.218372
    12  N   -0.000994  -0.001910  -0.000781  -0.000021  -0.000005  -0.028386
    13  C   -0.000180  -0.000157   0.003691   0.000006   0.000000   0.000030
    14  C   -0.000146  -0.001317   0.000907   0.000016  -0.000007   0.003626
    15  H   -0.022159   0.005498  -0.006276   0.354768   0.000470  -0.000013
    16  H   -0.038420  -0.006700   0.001255   0.369983  -0.001712  -0.000077
    17  H   -0.038449  -0.006677   0.001198   0.370068  -0.001711  -0.000078
    18  H    0.000298  -0.030099   0.000354   0.007666   0.264447   0.002432
    19  H    0.000050  -0.007874  -0.000027   0.000000   0.000368  -0.033876
    20  H    0.000048  -0.007860  -0.000028   0.000000   0.000360  -0.033917
    21  H   -0.000073   0.006012  -0.000081   0.000005   0.000059  -0.021304
    22  H    0.000007   0.000006   0.001144   0.000001   0.000000  -0.000007
    23  H    0.000001   0.000003   0.000150   0.000000   0.000000   0.000002
    24  H    0.000003   0.000002   0.000599   0.000000   0.000000  -0.000005
    25  H    0.000000   0.000024  -0.000133   0.000000   0.000000   0.000037
              7          8          9         10         11         12
     1  N   -0.084114  -0.084024   0.003689   0.022524   0.000862  -0.000994
     2  C   -0.003453   0.005849   0.000712  -0.173671  -0.061396  -0.001910
     3  C    0.670499   0.231671   0.002793  -0.031160   0.000142  -0.000781
     4  C   -0.022014  -0.002910  -0.000064   0.001701  -0.000045  -0.000021
     5  O   -0.000056  -0.001855  -0.000004   0.000173  -0.004124  -0.000005
     6  N    0.000125  -0.060196   0.004259   0.240933   0.218372  -0.028386
     7  O    7.722391  -0.049086  -0.000372  -0.001584  -0.000003  -0.000112
     8  C   -0.049086   5.522228   0.308880   0.318546  -0.001753  -0.099787
     9  N   -0.000372   0.308880   6.561764  -0.113310  -0.000238  -0.066045
    10  C   -0.001584   0.318546  -0.113310   5.337103  -0.058301   0.494439
    11  C   -0.000003  -0.001753  -0.000238  -0.058301   5.308120  -0.002670
    12  N   -0.000112  -0.099787  -0.066045   0.494439  -0.002670   6.252773
    13  C    0.001969  -0.057015   0.193281   0.015696   0.000017   0.005456
    14  C   -0.000049  -0.171664   0.456718  -0.227568   0.001341   0.571179
    15  H    0.014425   0.000317  -0.000002  -0.000154   0.000005   0.000000
    16  H   -0.000172   0.000221   0.000002  -0.000027  -0.000007   0.000000
    17  H   -0.000180   0.000224   0.000002  -0.000026  -0.000007   0.000000
    18  H   -0.000005   0.000031   0.000000   0.000049   0.000480   0.000000
    19  H    0.000000   0.000006   0.000000   0.003080   0.373394  -0.000023
    20  H    0.000000   0.000007   0.000000   0.003071   0.373378  -0.000022
    21  H    0.000000   0.000606  -0.000004  -0.010796   0.362854   0.009257
    22  H   -0.000384  -0.003833  -0.031142  -0.000583   0.000000  -0.000199
    23  H    0.000056   0.001535  -0.027564   0.000078   0.000000   0.000129
    24  H   -0.000423  -0.002370  -0.033723  -0.000538   0.000000  -0.000172
    25  H    0.000000  -0.004507  -0.030059   0.011230  -0.000010  -0.015081
             13         14         15         16         17         18
     1  N   -0.000180  -0.000146  -0.022159  -0.038420  -0.038449   0.000298
     2  C   -0.000157  -0.001317   0.005498  -0.006700  -0.006677  -0.030099
     3  C    0.003691   0.000907  -0.006276   0.001255   0.001198   0.000354
     4  C    0.000006   0.000016   0.354768   0.369983   0.370068   0.007666
     5  O    0.000000  -0.000007   0.000470  -0.001712  -0.001711   0.264447
     6  N    0.000030   0.003626  -0.000013  -0.000077  -0.000078   0.002432
     7  O    0.001969  -0.000049   0.014425  -0.000172  -0.000180  -0.000005
     8  C   -0.057015  -0.171664   0.000317   0.000221   0.000224   0.000031
     9  N    0.193281   0.456718  -0.000002   0.000002   0.000002   0.000000
    10  C    0.015696  -0.227568  -0.000154  -0.000027  -0.000026   0.000049
    11  C    0.000017   0.001341   0.000005  -0.000007  -0.000007   0.000480
    12  N    0.005456   0.571179   0.000000   0.000000   0.000000   0.000000
    13  C    5.272982  -0.020146   0.000003   0.000000   0.000000   0.000000
    14  C   -0.020146   5.161565   0.000000   0.000000   0.000000   0.000000
    15  H    0.000003   0.000000   0.343078  -0.011860  -0.011870   0.000048
    16  H    0.000000   0.000000  -0.011860   0.449128  -0.026563   0.000652
    17  H    0.000000   0.000000  -0.011870  -0.026563   0.449080   0.000641
    18  H    0.000000   0.000000   0.000048   0.000652   0.000641   0.275875
    19  H    0.000000  -0.000004   0.000000   0.000000  -0.000001  -0.000004
    20  H    0.000000  -0.000004   0.000000  -0.000001   0.000000  -0.000004
    21  H   -0.000001  -0.000230   0.000000   0.000000   0.000000   0.000000
    22  H    0.369687   0.000074   0.000000   0.000000   0.000000   0.000000
    23  H    0.363931  -0.000091   0.000000   0.000000   0.000000   0.000000
    24  H    0.370828  -0.000869   0.000000   0.000000   0.000000   0.000000
    25  H   -0.000623   0.350388   0.000000   0.000000   0.000000   0.000000
             19         20         21         22         23         24
     1  N    0.000050   0.000048  -0.000073   0.000007   0.000001   0.000003
     2  C   -0.007874  -0.007860   0.006012   0.000006   0.000003   0.000002
     3  C   -0.000027  -0.000028  -0.000081   0.001144   0.000150   0.000599
     4  C    0.000000   0.000000   0.000005   0.000001   0.000000   0.000000
     5  O    0.000368   0.000360   0.000059   0.000000   0.000000   0.000000
     6  N   -0.033876  -0.033917  -0.021304  -0.000007   0.000002  -0.000005
     7  O    0.000000   0.000000   0.000000  -0.000384   0.000056  -0.000423
     8  C    0.000006   0.000007   0.000606  -0.003833   0.001535  -0.002370
     9  N    0.000000   0.000000  -0.000004  -0.031142  -0.027564  -0.033723
    10  C    0.003080   0.003071  -0.010796  -0.000583   0.000078  -0.000538
    11  C    0.373394   0.373378   0.362854   0.000000   0.000000   0.000000
    12  N   -0.000023  -0.000022   0.009257  -0.000199   0.000129  -0.000172
    13  C    0.000000   0.000000  -0.000001   0.369687   0.363931   0.370828
    14  C   -0.000004  -0.000004  -0.000230   0.000074  -0.000091  -0.000869
    15  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  H    0.000000  -0.000001   0.000000   0.000000   0.000000   0.000000
    17  H   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    18  H   -0.000004  -0.000004   0.000000   0.000000   0.000000   0.000000
    19  H    0.430015  -0.018693  -0.016532   0.000000   0.000000   0.000000
    20  H   -0.018693   0.430051  -0.016528   0.000000   0.000000   0.000000
    21  H   -0.016532  -0.016528   0.389657   0.000000   0.000000   0.000000
    22  H    0.000000   0.000000   0.000000   0.431299  -0.019294  -0.018863
    23  H    0.000000   0.000000   0.000000  -0.019294   0.456544  -0.019102
    24  H    0.000000   0.000000   0.000000  -0.018863  -0.019102   0.433898
    25  H    0.000000   0.000000  -0.000005  -0.000009  -0.000003   0.000013
             25
     1  N    0.000000
     2  C    0.000024
     3  C   -0.000133
     4  C    0.000000
     5  O    0.000000
     6  N    0.000037
     7  O    0.000000
     8  C   -0.004507
     9  N   -0.030059
    10  C    0.011230
    11  C   -0.000010
    12  N   -0.015081
    13  C   -0.000623
    14  C    0.350388
    15  H    0.000000
    16  H    0.000000
    17  H    0.000000
    18  H    0.000000
    19  H    0.000000
    20  H    0.000000
    21  H   -0.000005
    22  H   -0.000009
    23  H   -0.000003
    24  H    0.000013
    25  H    0.383965
 Mulliken atomic charges:
              1
     1  N   -0.339212
     2  C    0.453809
     3  C    0.324849
     4  C   -0.607621
     5  O   -0.456030
     6  N   -0.214202
     7  O   -0.247460
     8  C    0.148876
     9  N   -0.229575
    10  C    0.169094
    11  C   -0.510409
    12  N   -0.117026
    13  C   -0.519456
    14  C   -0.123718
    15  H    0.333722
    16  H    0.264298
    17  H    0.264347
    18  H    0.477138
    19  H    0.270121
    20  H    0.270142
    21  H    0.297101
    22  H    0.272094
    23  H    0.243626
    24  H    0.270723
    25  H    0.304771
 Sum of Mulliken atomic charges =   1.00000
 Mulliken charges with hydrogens summed into heavy atoms:
              1
     1  N   -0.339212
     2  C    0.453809
     3  C    0.324849
     4  C    0.254746
     5  O    0.021108
     6  N   -0.214202
     7  O   -0.247460
     8  C    0.148876
     9  N   -0.229575
    10  C    0.169094
    11  C    0.326954
    12  N   -0.117026
    13  C    0.266987
    14  C    0.181053
 Sum of Mulliken charges with hydrogens summed into heavy atoms =   1.00000
 APT atomic charges:
              1
     1  N   -0.835998
     2  C    1.235879
     3  C    1.269630
     4  C    0.226951
     5  O   -0.805942
     6  N   -0.689465
     7  O   -0.788523
     8  C   -0.317831
     9  N   -0.376505
    10  C    0.529984
    11  C    0.287561
    12  N   -0.547368
    13  C    0.292107
    14  C    0.321325
    15  H    0.157162
    16  H    0.038995
    17  H    0.038974
    18  H    0.447343
    19  H    0.050519
    20  H    0.050441
    21  H    0.118012
    22  H    0.052699
    23  H    0.055749
    24  H    0.045003
    25  H    0.143297
 Sum of APT charges=   1.00000
 APT Atomic charges with hydrogens summed into heavy atoms:
              1
     1  N   -0.835998
     2  C    1.235879
     3  C    1.269630
     4  C    0.462082
     5  O   -0.358599
     6  N   -0.689465
     7  O   -0.788523
     8  C   -0.317831
     9  N   -0.376505
    10  C    0.529984
    11  C    0.506533
    12  N   -0.547368
    13  C    0.445558
    14  C    0.464623
    15  H    0.000000
    16  H    0.000000
    17  H    0.000000
    18  H    0.000000
    19  H    0.000000
    20  H    0.000000
    21  H    0.000000
    22  H    0.000000
    23  H    0.000000
    24  H    0.000000
    25  H    0.000000
 Sum of APT charges=   1.00000
 Electronic spatial extent (au):  <R**2>=           2591.5198
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -3.2289    Y=              0.5383    Z=              0.0139  Tot=              3.2735
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -31.1837   YY=            -74.0962   ZZ=            -79.6465
   XY=             -6.0995   XZ=              0.0191   YZ=              0.0075
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             30.4584   YY=            -12.4541   ZZ=            -18.0044
   XY=             -6.0995   XZ=              0.0191   YZ=              0.0075
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              7.3357  YYY=            -10.4642  ZZZ=              0.2699  XYY=            -39.9819
  XXY=             26.3180  XXZ=             -0.0917  XZZ=             -8.1727  YZZ=              5.0811
  YYZ=             -0.0713  XYZ=              0.1686
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -1284.3072 YYYY=          -1265.7741 ZZZZ=            -93.1611 XXXY=            -97.2113
 XXXZ=             -1.2162 YYYX=             12.0877 YYYZ=             -0.5452 ZZZX=              0.9453
 ZZZY=              0.2836 XXYY=           -423.8362 XXZZ=           -327.0058 YYZZ=           -225.2507
 XXYZ=              0.8537 YYXZ=             -0.2295 ZZXY=             10.5408
 N-N= 9.384963615438D+02 E-N=-3.445285600138D+03  KE= 6.770677059143D+02
  Exact polarizability: 136.103  -4.040 131.559   0.104   0.106  58.687
 Approx polarizability: 152.601  -0.839 175.253   0.056   0.116  69.615
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    5671 NPrTT=   29247 LenC2=    5672 LenP2D=   26693.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 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 ---  -12.4021    0.0011    0.0011    0.0012    4.2459    7.2029
 Low frequencies ---   88.6442   98.3584  118.8562
 Diagonal vibrational polarizability:
       30.1511722      16.6310993      88.9968144
 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 --    88.5863                98.2855               118.7531
 Red. masses --     4.3309                 2.6190                 1.1840
 Frc consts  --     0.0200                 0.0149                 0.0098
 IR Inten    --     2.1425                 9.5503                 0.1475
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   7     0.00   0.00   0.05     0.00   0.00   0.03     0.00   0.00   0.00
     2   6     0.00   0.00   0.02     0.00   0.00  -0.02     0.00   0.00  -0.03
     3   6     0.00   0.00  -0.13     0.00   0.00   0.05     0.00   0.00  -0.01
     4   6     0.00   0.00   0.26     0.00   0.00   0.07     0.00   0.00   0.07
     5   8     0.00   0.00   0.07     0.00   0.00  -0.15     0.00   0.00  -0.06
     6   7     0.00   0.00  -0.05     0.00   0.00   0.04     0.00   0.00  -0.02
     7   8     0.00   0.00  -0.30     0.00   0.00   0.10     0.00   0.00  -0.01
     8   6     0.00   0.00  -0.04     0.00   0.00   0.02     0.00   0.00  -0.01
     9   7     0.00   0.00   0.04     0.00   0.00  -0.01     0.00   0.00   0.01
    10   6     0.00   0.00   0.00     0.00   0.00   0.08     0.00   0.00   0.01
    11   6     0.00   0.00  -0.20     0.00   0.00  -0.06     0.00   0.00   0.02
    12   7     0.00   0.00   0.10     0.00   0.00   0.12     0.00   0.00   0.04
    13   6     0.00   0.00   0.06    -0.01   0.01  -0.25     0.00   0.00  -0.04
    14   6     0.00   0.00   0.13     0.00   0.00   0.06     0.00   0.00   0.04
    15   1     0.00   0.00   0.34     0.00   0.00   0.17     0.00   0.00   0.14
    16   1     0.06  -0.13   0.31    -0.05  -0.07   0.04    -0.01  -0.07   0.06
    17   1    -0.06   0.13   0.31     0.05   0.07   0.04     0.01   0.07   0.06
    18   1     0.00   0.00   0.02     0.00   0.00  -0.21     0.00   0.00  -0.11
    19   1     0.20   0.02  -0.35     0.28  -0.06  -0.24    -0.45   0.17   0.30
    20   1    -0.20  -0.02  -0.34    -0.28   0.06  -0.24     0.45  -0.17   0.30
    21   1     0.00   0.00  -0.03     0.00   0.00   0.24     0.00   0.00  -0.52
    22   1     0.03   0.00   0.06     0.00  -0.20  -0.42     0.02  -0.06  -0.10
    23   1     0.00   0.00   0.09     0.00  -0.01  -0.12     0.00   0.00   0.03
    24   1    -0.02   0.00   0.06    -0.02   0.24  -0.39    -0.03   0.07  -0.08
    25   1     0.00   0.00   0.22     0.00   0.00   0.06     0.00   0.00   0.06
                     4                      5                      6
                     A                      A                      A
 Frequencies --   139.1632               149.9911               174.5153
 Red. masses --     1.5239                 1.7546                 4.3272
 Frc consts  --     0.0174                 0.0233                 0.0776
 IR Inten    --     0.5787                 5.0150                 0.2079
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   7     0.00   0.00   0.00     0.00   0.00  -0.04     0.00   0.00  -0.12
     2   6     0.00   0.00   0.04     0.00   0.00  -0.05     0.00   0.00  -0.06
     3   6     0.00   0.00   0.01     0.00   0.00  -0.04     0.00   0.00  -0.07
     4   6     0.01   0.00  -0.09     0.01   0.00   0.10    -0.01   0.00   0.01
     5   8     0.00   0.00   0.12     0.00   0.00  -0.04     0.00   0.00   0.16
     6   7     0.00   0.00  -0.02     0.00   0.00  -0.04     0.00   0.00  -0.14
     7   8     0.01  -0.01   0.02     0.01  -0.01   0.02    -0.01   0.01   0.21
     8   6     0.00  -0.01   0.01     0.00   0.00  -0.08     0.00   0.01  -0.25
     9   7     0.00   0.00   0.04     0.00   0.00  -0.01     0.00   0.00  -0.03
    10   6     0.00  -0.01  -0.02     0.00  -0.01  -0.08     0.00   0.01  -0.15
    11   6     0.00   0.00  -0.11    -0.01   0.00   0.16     0.01   0.00  -0.01
    12   7     0.00   0.00  -0.01     0.00   0.00  -0.04     0.00   0.00   0.15
    13   6    -0.02   0.02  -0.03    -0.02   0.02   0.07     0.02  -0.02  -0.05
    14   6     0.00   0.00   0.03     0.00   0.00   0.00     0.00   0.00   0.21
    15   1     0.01   0.00  -0.21     0.01   0.00   0.17    -0.01   0.00  -0.15
    16   1     0.04   0.11  -0.06     0.03  -0.09   0.12     0.17   0.04   0.13
    17   1    -0.03  -0.10  -0.06    -0.02   0.10   0.12    -0.18  -0.05   0.13
    18   1     0.00   0.00   0.20     0.00   0.00  -0.07     0.00  -0.01   0.22
    19   1    -0.05   0.08  -0.09     0.09  -0.18   0.12     0.00  -0.08   0.01
    20   1     0.04  -0.08  -0.09    -0.10   0.19   0.12     0.02   0.08   0.01
    21   1    -0.01   0.00  -0.21    -0.01   0.00   0.38     0.01   0.00   0.05
    22   1     0.23  -0.30  -0.33     0.26  -0.19  -0.15    -0.18   0.17   0.14
    23   1     0.02  -0.01   0.46     0.02   0.00   0.53    -0.01   0.00  -0.42
    24   1    -0.31   0.36  -0.25    -0.34   0.25  -0.08     0.26  -0.22   0.08
    25   1     0.00   0.00   0.05     0.00   0.00   0.04     0.00  -0.01   0.42
                     7                      8                      9
                     A                      A                      A
 Frequencies --   209.8287               228.9100               257.3090
 Red. masses --     3.2759                 1.1281                 4.3321
 Frc consts  --     0.0850                 0.0348                 0.1690
 IR Inten    --     6.5855                11.4636                 0.0029
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   7     0.05  -0.01   0.00     0.00   0.00   0.00     0.00   0.00  -0.07
     2   6     0.03  -0.01   0.00     0.00   0.00   0.02     0.00   0.00  -0.10
     3   6     0.03  -0.07   0.00     0.00   0.00  -0.01     0.00   0.00   0.04
     4   6     0.11   0.03   0.00     0.00   0.00  -0.04     0.00   0.00   0.02
     5   8     0.02   0.05   0.00     0.00   0.00   0.06     0.00   0.00   0.09
     6   7    -0.01  -0.04   0.00     0.00   0.00   0.01     0.00   0.00  -0.19
     7   8     0.12  -0.09   0.00     0.00   0.00   0.02     0.00   0.00  -0.06
     8   6    -0.03  -0.08  -0.01     0.00   0.00  -0.04     0.00   0.00   0.22
     9   7    -0.04   0.02  -0.01     0.00   0.00  -0.03     0.00   0.00   0.30
    10   6     0.00  -0.09   0.00     0.00   0.00  -0.01     0.00   0.00  -0.07
    11   6    -0.11   0.00  -0.01     0.00   0.00  -0.01    -0.01   0.00   0.07
    12   7     0.06  -0.04   0.01     0.00   0.00   0.01     0.00   0.00  -0.18
    13   6    -0.25   0.22   0.00     0.00   0.00   0.01     0.00   0.01  -0.14
    14   6     0.04   0.03   0.00     0.00   0.00   0.00     0.00   0.00   0.07
    15   1     0.16   0.00   0.00     0.00   0.00   0.53     0.00   0.00   0.23
    16   1     0.10   0.07  -0.01    -0.40  -0.28  -0.31    -0.08  -0.15  -0.03
    17   1     0.11   0.07  -0.01     0.40   0.28  -0.31     0.09   0.15  -0.03
    18   1     0.06   0.08   0.00     0.00   0.00  -0.16     0.00   0.00   0.02
    19   1    -0.12   0.05  -0.01     0.01   0.01  -0.02     0.00  -0.19   0.10
    20   1    -0.11   0.03  -0.01    -0.01  -0.01  -0.02    -0.01   0.20   0.10
    21   1    -0.16  -0.07  -0.01     0.00   0.00  -0.02    -0.01   0.00   0.23
    22   1    -0.48   0.29   0.10     0.03   0.01   0.01    -0.30  -0.10  -0.17
    23   1    -0.15   0.45  -0.15     0.00   0.00   0.03    -0.03   0.00  -0.42
    24   1    -0.29   0.12   0.07    -0.02  -0.01   0.01     0.32   0.13  -0.20
    25   1     0.06   0.07   0.01     0.00   0.00   0.02     0.00   0.00   0.05
                    10                     11                     12
                     A                      A                      A
 Frequencies --   301.9266               307.7407               369.0240
 Red. masses --     2.8479                 3.3788                 3.7451
 Frc consts  --     0.1530                 0.1885                 0.3005
 IR Inten    --     2.4268                46.9697                 6.3137
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   7    -0.01   0.02  -0.01     0.00   0.00   0.31     0.10  -0.02   0.00
     2   6    -0.05   0.01   0.00     0.00   0.00   0.09     0.07   0.01   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.05     0.06   0.06   0.00
     4   6     0.08   0.10   0.00     0.00   0.00  -0.06    -0.14  -0.25   0.00
     5   8    -0.05   0.04   0.00     0.00   0.00  -0.13     0.05   0.26   0.00
     6   7    -0.03   0.01   0.00     0.00   0.00  -0.09     0.00  -0.02   0.00
     7   8     0.05  -0.02   0.00     0.00   0.00  -0.06    -0.04   0.10   0.00
     8   6    -0.03   0.00   0.00     0.00   0.00  -0.11     0.03   0.01   0.00
     9   7    -0.04  -0.03   0.00     0.00   0.00   0.02     0.01  -0.07   0.00
    10   6    -0.05   0.03   0.00     0.00   0.00  -0.15     0.00   0.01   0.00
    11   6     0.30  -0.13   0.00     0.01   0.00   0.04     0.05  -0.04   0.00
    12   7    -0.09   0.00   0.00     0.00   0.00  -0.02    -0.05  -0.03   0.00
    13   6    -0.09   0.00   0.00     0.00   0.00  -0.02    -0.09   0.02   0.00
    14   6    -0.07  -0.03   0.00     0.00   0.00   0.10    -0.02  -0.08   0.00
    15   1     0.17   0.04   0.00     0.01   0.00  -0.04    -0.38  -0.08   0.00
    16   1     0.09   0.15   0.00    -0.21   0.16  -0.21    -0.14  -0.39   0.01
    17   1     0.08   0.16   0.01     0.22  -0.15  -0.21    -0.14  -0.39  -0.01
    18   1    -0.03   0.06  -0.01     0.00   0.00   0.68     0.20   0.38   0.00
    19   1     0.35  -0.31  -0.01    -0.03  -0.10   0.09     0.06  -0.06   0.00
    20   1     0.34  -0.31   0.00     0.05   0.09   0.09     0.05  -0.07   0.00
    21   1     0.51   0.11   0.01     0.01   0.00   0.09     0.07  -0.01   0.00
    22   1    -0.13   0.01   0.01    -0.05   0.00  -0.02    -0.17   0.00   0.00
    23   1    -0.06   0.05  -0.02    -0.01   0.01  -0.08    -0.03   0.14   0.00
    24   1    -0.10  -0.01   0.00     0.05   0.01  -0.02    -0.16   0.01   0.00
    25   1    -0.08  -0.06   0.00     0.00   0.00   0.25    -0.04  -0.11   0.00
                    13                     14                     15
                     A                      A                      A
 Frequencies --   382.3970               401.0587               402.1277
 Red. masses --     4.8908                 5.5757                 1.2492
 Frc consts  --     0.4214                 0.5284                 0.1190
 IR Inten    --    15.8198                 7.1255               146.4559
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   7     0.01  -0.11   0.00    -0.05   0.01  -0.01     0.00   0.00  -0.10
     2   6    -0.05  -0.07   0.00    -0.06  -0.01  -0.01     0.00   0.00  -0.01
     3   6    -0.07  -0.08   0.00    -0.03  -0.04   0.00     0.00   0.00  -0.03
     4   6     0.21   0.03   0.00    -0.19  -0.09   0.00     0.01   0.00   0.02
     5   8    -0.11   0.25   0.00    -0.09   0.12  -0.01     0.00   0.00  -0.05
     6   7    -0.05  -0.10   0.00    -0.07  -0.04  -0.01     0.00   0.00   0.04
     7   8    -0.24  -0.02   0.00     0.35  -0.18   0.00    -0.01   0.01   0.01
     8   6     0.00  -0.01   0.00    -0.08  -0.01   0.01     0.00   0.00   0.03
     9   7     0.02   0.08   0.00    -0.06   0.15  -0.01     0.00  -0.01   0.00
    10   6     0.01  -0.04   0.00    -0.03  -0.02   0.01     0.00   0.00   0.04
    11   6    -0.05  -0.14   0.00     0.01  -0.09   0.00     0.00   0.00  -0.01
    12   7     0.11   0.03   0.00     0.08   0.07   0.01     0.00   0.00   0.01
    13   6     0.13   0.00   0.00     0.14  -0.02   0.00     0.00   0.00   0.00
    14   6     0.07   0.10   0.00     0.01   0.18  -0.01     0.00  -0.01  -0.02
    15   1     0.36  -0.09   0.00    -0.30  -0.01   0.03     0.01   0.00   0.21
    16   1     0.22   0.15   0.00    -0.20  -0.18   0.00    -0.03  -0.12   0.00
    17   1     0.21   0.15   0.00    -0.18  -0.15  -0.01     0.04   0.13   0.00
    18   1     0.14   0.45  -0.01    -0.01   0.19   0.15     0.00  -0.01   0.95
    19   1    -0.04  -0.14  -0.01     0.02  -0.14   0.00     0.00   0.04  -0.01
    20   1    -0.05  -0.15   0.00     0.02  -0.14   0.00    -0.01  -0.03  -0.01
    21   1    -0.04  -0.13   0.00     0.06  -0.03   0.00     0.00   0.00  -0.03
    22   1     0.23   0.01  -0.02     0.32   0.02   0.01     0.00   0.00   0.00
    23   1     0.07  -0.13   0.02     0.01  -0.29   0.00     0.00   0.01   0.01
    24   1     0.19   0.02  -0.01     0.29  -0.03   0.01    -0.02   0.00   0.00
    25   1     0.09   0.14   0.00     0.05   0.26  -0.01     0.00  -0.01  -0.06
                    16                     17                     18
                     A                      A                      A
 Frequencies --   412.6182               450.4199               489.7737
 Red. masses --     6.5373                 7.0243                 5.9757
 Frc consts  --     0.6558                 0.8396                 0.8446
 IR Inten    --     0.0109                18.4798                11.2446
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   7     0.00   0.00  -0.11     0.17  -0.10   0.00    -0.02   0.14   0.00
     2   6     0.00   0.00   0.19     0.07  -0.10   0.00     0.20   0.03   0.00
     3   6     0.00   0.00  -0.11     0.13   0.17   0.00    -0.11   0.07   0.00
     4   6    -0.01   0.00   0.02     0.23  -0.14   0.00    -0.08   0.18   0.00
     5   8     0.00   0.00  -0.09     0.08  -0.14   0.00     0.26   0.05   0.00
     6   7     0.00   0.00   0.41    -0.06  -0.16   0.00     0.08  -0.09   0.00
     7   8     0.01  -0.01   0.03     0.12   0.19   0.00    -0.06   0.06   0.00
     8   6     0.00   0.00  -0.18    -0.07   0.13   0.00    -0.19  -0.04   0.00
     9   7     0.00   0.00   0.22    -0.12   0.10   0.00    -0.22   0.03   0.00
    10   6     0.00   0.00  -0.22    -0.13   0.09   0.00     0.04  -0.16   0.00
    11   6     0.00   0.00  -0.02    -0.14  -0.20   0.00     0.01  -0.09   0.00
    12   7     0.00   0.00  -0.25    -0.16   0.15   0.00     0.12  -0.09   0.00
    13   6     0.01   0.00  -0.02     0.00  -0.03   0.00    -0.11  -0.20   0.00
    14   6     0.00   0.00   0.13    -0.16   0.12   0.00     0.00   0.10   0.00
    15   1    -0.01   0.00   0.04     0.25  -0.14   0.00    -0.05   0.16   0.00
    16   1     0.06  -0.07   0.06     0.23  -0.10  -0.01    -0.07   0.17   0.00
    17   1    -0.07   0.06   0.06     0.23  -0.10   0.01    -0.07   0.17   0.00
    18   1     0.00   0.00  -0.23     0.03  -0.18   0.00     0.26   0.05   0.00
    19   1     0.07   0.30  -0.12    -0.16  -0.13   0.00     0.01  -0.07   0.00
    20   1    -0.07  -0.31  -0.12    -0.15  -0.14   0.00     0.01  -0.07   0.00
    21   1     0.00   0.00  -0.19    -0.17  -0.23   0.00     0.01  -0.10   0.00
    22   1    -0.15  -0.09  -0.07     0.10  -0.01   0.00     0.07  -0.16   0.00
    23   1    -0.01  -0.01  -0.17    -0.08  -0.18   0.00    -0.22  -0.43   0.00
    24   1     0.18   0.11  -0.08     0.09  -0.03   0.00     0.04  -0.19  -0.01
    25   1     0.00   0.00   0.31    -0.18   0.10   0.00     0.10   0.31   0.00
                    19                     20                     21
                     A                      A                      A
 Frequencies --   559.2209               638.6311               646.3355
 Red. masses --     5.5530                 6.5318                 3.5296
 Frc consts  --     1.0232                 1.5696                 0.8687
 IR Inten    --     0.0036                 2.9487                25.2344
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   7    -0.07   0.11   0.00    -0.04   0.04   0.00     0.00   0.00   0.06
     2   6    -0.05  -0.01   0.00     0.16  -0.01   0.00     0.00   0.00   0.04
     3   6     0.09   0.15   0.00    -0.13  -0.14  -0.01     0.00   0.00  -0.18
     4   6    -0.16   0.21   0.00    -0.09   0.11   0.00     0.00   0.00   0.00
     5   8    -0.09  -0.02   0.00     0.28   0.04   0.00    -0.01   0.00  -0.01
     6   7    -0.08  -0.13   0.00     0.02  -0.07   0.00     0.00   0.00  -0.04
     7   8     0.07   0.19   0.00    -0.05  -0.20   0.00     0.00   0.01   0.05
     8   6     0.08   0.00   0.00     0.03   0.02  -0.01     0.00   0.00  -0.16
     9   7     0.15  -0.08   0.00     0.10   0.04   0.01     0.00   0.00   0.26
    10   6     0.02  -0.05   0.00    -0.06   0.09   0.00     0.00   0.00   0.02
    11   6    -0.13  -0.30   0.00    -0.05  -0.12   0.00     0.00   0.00   0.00
    12   7     0.06  -0.06   0.00    -0.25   0.06   0.01     0.01   0.00   0.16
    13   6     0.06   0.08   0.00     0.20   0.21   0.00     0.00   0.00   0.03
    14   6     0.11  -0.11   0.00    -0.17  -0.07  -0.01     0.00   0.00  -0.22
    15   1    -0.13   0.20   0.00    -0.03   0.07   0.00     0.00   0.00  -0.02
    16   1    -0.16   0.21   0.00    -0.08   0.12   0.01    -0.02   0.04  -0.02
    17   1    -0.16   0.20   0.00    -0.08   0.12  -0.01     0.03  -0.05  -0.02
    18   1    -0.08  -0.01   0.00     0.28   0.03   0.00    -0.01   0.00  -0.02
    19   1    -0.11  -0.30  -0.01    -0.06  -0.07   0.00    -0.01  -0.03   0.01
    20   1    -0.11  -0.30   0.01    -0.06  -0.07   0.01     0.02   0.04   0.01
    21   1    -0.08  -0.25   0.00    -0.06  -0.13   0.00     0.00   0.01   0.02
    22   1    -0.07   0.05   0.00     0.10   0.18  -0.01    -0.13  -0.12  -0.05
    23   1     0.16   0.27   0.00     0.23   0.27   0.00    -0.02  -0.02  -0.05
    24   1    -0.05   0.08   0.00     0.12   0.21   0.01     0.15   0.12  -0.05
    25   1     0.08  -0.18   0.00    -0.29  -0.29  -0.05     0.01   0.01  -0.84
                    22                     23                     24
                     A                      A                      A
 Frequencies --   710.3863               736.6057               739.1830
 Red. masses --     8.9658                 8.9328                 4.8703
 Frc consts  --     2.6658                 2.8557                 1.5679
 IR Inten    --     0.3906                 6.2887                 1.2466
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   7     0.00   0.00  -0.18     0.00   0.00  -0.16    -0.13  -0.09   0.00
     2   6     0.00   0.00   0.09     0.00   0.00   0.67     0.01  -0.16  -0.01
     3   6     0.00   0.00   0.49     0.00   0.00  -0.24    -0.09   0.00   0.01
     4   6     0.00   0.00   0.00     0.00   0.00  -0.02    -0.05   0.06   0.00
     5   8     0.00   0.00  -0.01     0.00   0.00  -0.12    -0.02   0.05   0.00
     6   7     0.00   0.00   0.06     0.00   0.00  -0.26     0.14  -0.07   0.00
     7   8     0.00   0.00  -0.15     0.00   0.00   0.08     0.07  -0.06   0.00
     8   6     0.00   0.00   0.06     0.00   0.00   0.24     0.10   0.14  -0.01
     9   7     0.00   0.00   0.02     0.00   0.00  -0.09     0.04  -0.09   0.00
    10   6     0.00   0.00  -0.51     0.00   0.01  -0.06     0.10   0.21   0.00
    11   6     0.00   0.00   0.00     0.00   0.00  -0.02    -0.03  -0.03   0.00
    12   7     0.00   0.00   0.32     0.00   0.01   0.03     0.00   0.23   0.00
    13   6     0.00   0.00   0.00    -0.01  -0.01  -0.01    -0.19  -0.19   0.00
    14   6     0.00   0.00  -0.14     0.00   0.00   0.01     0.07  -0.03   0.00
    15   1     0.00   0.00   0.06     0.00   0.00   0.06     0.16  -0.08   0.00
    16   1     0.09  -0.14   0.06     0.09  -0.09   0.05    -0.04   0.22   0.01
    17   1    -0.09   0.14   0.06    -0.09   0.11   0.05    -0.03   0.22  -0.01
    18   1     0.00   0.00  -0.08     0.01   0.01  -0.28     0.29   0.30   0.00
    19   1     0.01   0.05  -0.02    -0.09  -0.21   0.08    -0.08   0.16   0.00
    20   1    -0.01  -0.06  -0.02     0.09   0.22   0.08    -0.08   0.15  -0.01
    21   1     0.00   0.00  -0.02    -0.01  -0.01   0.12    -0.21  -0.23   0.00
    22   1     0.00   0.01   0.01     0.05   0.05   0.02    -0.25  -0.19   0.01
    23   1     0.00   0.00   0.02     0.00   0.00   0.03    -0.11  -0.02  -0.01
    24   1     0.00  -0.01   0.01    -0.07  -0.06   0.02    -0.23  -0.16  -0.02
    25   1     0.00   0.00  -0.48     0.00  -0.01   0.18     0.04  -0.10  -0.02
                    25                     26                     27
                     A                      A                      A
 Frequencies --   789.6616               809.7265               909.6926
 Red. masses --     4.7957                10.1869                 1.4878
 Frc consts  --     1.7619                 3.9352                 0.7254
 IR Inten    --    33.0707                21.4179                14.8537
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   7     0.13   0.11   0.00     0.00   0.00   0.20     0.00   0.00   0.00
     2   6     0.00   0.19   0.00     0.00   0.00  -0.26     0.00   0.00   0.00
     3   6     0.10  -0.14   0.00     0.00   0.00  -0.46     0.00   0.00  -0.02
     4   6    -0.01   0.01   0.00     0.00   0.00   0.01     0.00   0.00   0.00
     5   8     0.07  -0.03   0.00     0.00   0.00   0.03     0.00   0.00   0.00
     6   7    -0.15   0.07   0.00     0.00   0.00   0.18     0.00   0.00   0.00
     7   8    -0.11  -0.12   0.00     0.00   0.00   0.12     0.00   0.00   0.00
     8   6     0.09  -0.04   0.00     0.00   0.00   0.47     0.00   0.00   0.02
     9   7     0.04  -0.04   0.00     0.00   0.00  -0.09     0.00   0.00  -0.05
    10   6    -0.07   0.07   0.00     0.00   0.00  -0.43     0.00   0.00  -0.02
    11   6    -0.08  -0.14   0.00     0.00   0.00   0.02     0.00   0.00   0.00
    12   7     0.06   0.23   0.00     0.00   0.00   0.16     0.00   0.00  -0.04
    13   6    -0.11  -0.13   0.00     0.00   0.00  -0.02     0.00   0.00  -0.01
    14   6     0.12   0.06   0.00     0.00   0.00  -0.07     0.00   0.00   0.19
    15   1    -0.26   0.18   0.00     0.00   0.00  -0.07     0.00   0.00   0.00
    16   1    -0.03  -0.22  -0.01    -0.10   0.15  -0.06     0.00   0.00   0.00
    17   1    -0.03  -0.22   0.01     0.10  -0.14  -0.06     0.00   0.00   0.00
    18   1    -0.32  -0.37   0.00     0.00   0.00   0.04     0.00   0.00   0.00
    19   1    -0.03  -0.27  -0.02     0.05   0.14  -0.04     0.00   0.00   0.00
    20   1    -0.03  -0.27   0.02    -0.05  -0.13  -0.04     0.00   0.00   0.00
    21   1     0.12   0.09   0.00     0.00   0.00  -0.06     0.00   0.00   0.00
    22   1    -0.11  -0.12   0.01     0.08   0.07   0.03     0.04   0.05   0.02
    23   1    -0.09  -0.07   0.00     0.01   0.00   0.04     0.01   0.00   0.04
    24   1    -0.11  -0.11  -0.01    -0.08  -0.08   0.03    -0.05  -0.05   0.02
    25   1     0.10   0.03   0.00     0.00   0.00   0.20     0.00   0.00  -0.97
                    28                     29                     30
                     A                      A                      A
 Frequencies --   933.6527               970.0437              1048.0777
 Red. masses --     5.6692                 4.1967                 3.3467
 Frc consts  --     2.9117                 2.3267                 2.1660
 IR Inten    --    89.7074                49.0985                 8.0026
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   7     0.11  -0.08   0.00     0.13   0.11   0.00     0.18   0.05   0.00
     2   6     0.02  -0.09   0.00     0.00   0.06   0.00     0.04  -0.09   0.00
     3   6     0.39  -0.13   0.00    -0.10  -0.02   0.00    -0.15   0.03   0.00
     4   6    -0.18   0.22   0.00     0.06   0.02   0.00     0.04   0.10   0.00
     5   8    -0.11  -0.02   0.00    -0.15  -0.01   0.00    -0.09  -0.04   0.00
     6   7     0.10  -0.09   0.00     0.17   0.07   0.00    -0.01  -0.10   0.00
     7   8    -0.09  -0.01   0.00    -0.02  -0.07   0.00     0.00   0.00   0.00
     8   6     0.10  -0.11   0.00     0.08   0.12   0.00    -0.13  -0.04   0.00
     9   7    -0.04   0.07   0.00    -0.04   0.07   0.00    -0.05  -0.05   0.00
    10   6    -0.03  -0.05   0.00     0.17   0.09   0.00    -0.04  -0.02   0.00
    11   6     0.07   0.08   0.00    -0.03  -0.20   0.00     0.05   0.08   0.00
    12   7    -0.08   0.03   0.00    -0.03  -0.17   0.00     0.03   0.16   0.00
    13   6    -0.04   0.00   0.00    -0.04  -0.01   0.00     0.04   0.06   0.00
    14   6    -0.13   0.14   0.00    -0.12   0.00   0.00     0.09  -0.13   0.00
    15   1    -0.23   0.26   0.00    -0.31   0.27   0.00    -0.40   0.40   0.00
    16   1    -0.16   0.07   0.02     0.03  -0.31  -0.02     0.01  -0.32  -0.02
    17   1    -0.16   0.07  -0.02     0.03  -0.31   0.02     0.01  -0.32   0.02
    18   1     0.26   0.30   0.00    -0.23  -0.07   0.00     0.18   0.19   0.00
    19   1     0.01   0.22   0.02    -0.10   0.11   0.00     0.01   0.12   0.02
    20   1     0.01   0.22  -0.02    -0.10   0.11   0.00     0.01   0.12  -0.02
    21   1    -0.15  -0.18   0.00    -0.22  -0.42   0.00    -0.03  -0.01   0.00
    22   1     0.08   0.01  -0.01     0.02   0.00   0.00     0.11   0.06  -0.01
    23   1    -0.12  -0.17   0.00    -0.08  -0.08   0.00    -0.01  -0.05   0.00
    24   1     0.07  -0.01   0.01     0.02   0.00   0.00     0.10   0.05   0.01
    25   1    -0.13   0.17  -0.01    -0.05   0.15   0.00    -0.02  -0.38   0.00
                    31                     32                     33
                     A                      A                      A
 Frequencies --  1104.7428              1114.0561              1131.4449
 Red. masses --     1.7019                 1.5270                 2.3575
 Frc consts  --     1.2238                 1.1166                 1.7782
 IR Inten    --    12.8187                99.9996               231.7861
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   7    -0.06   0.01   0.00     0.03  -0.01   0.00    -0.07   0.14   0.00
     2   6    -0.01   0.05   0.00     0.02  -0.03   0.00     0.05   0.08   0.00
     3   6     0.07  -0.01   0.00     0.00   0.00   0.00     0.05  -0.01   0.00
     4   6    -0.01  -0.05   0.00    -0.02   0.00   0.00     0.04  -0.12   0.00
     5   8     0.01   0.03   0.00    -0.01  -0.06   0.00    -0.07  -0.09   0.00
     6   7     0.06   0.03   0.00    -0.06   0.05   0.00     0.07   0.09   0.00
     7   8    -0.01   0.01   0.00     0.00  -0.01   0.00    -0.02   0.00   0.00
     8   6    -0.02  -0.05   0.00     0.07   0.04   0.00    -0.07  -0.08   0.00
     9   7    -0.06   0.02   0.00    -0.02   0.04   0.00     0.00  -0.04   0.00
    10   6     0.00   0.01   0.00     0.02   0.05   0.00    -0.02  -0.05   0.00
    11   6     0.03  -0.06   0.00    -0.08   0.01   0.00     0.00  -0.09   0.00
    12   7     0.01   0.05   0.00     0.01  -0.06   0.00    -0.01   0.08   0.00
    13   6    -0.05   0.09   0.00    -0.06   0.04   0.00     0.05  -0.01   0.00
    14   6     0.05  -0.12   0.00     0.02  -0.06   0.00     0.00   0.04   0.00
    15   1     0.14  -0.15   0.00    -0.01   0.00   0.00     0.08  -0.14   0.00
    16   1     0.00   0.10   0.00     0.01   0.05   0.02     0.06   0.09   0.02
    17   1     0.00   0.10   0.00     0.01   0.05  -0.02     0.06   0.09  -0.02
    18   1    -0.23  -0.17   0.00     0.51   0.37   0.00     0.64   0.53   0.00
    19   1    -0.04   0.14   0.02     0.05  -0.26  -0.05    -0.04   0.08   0.00
    20   1    -0.04   0.14  -0.02     0.05  -0.26   0.05    -0.04   0.08   0.00
    21   1    -0.13  -0.24   0.00     0.22   0.36   0.00    -0.06  -0.16   0.00
    22   1     0.38   0.12  -0.06     0.22   0.06  -0.04    -0.12  -0.03   0.02
    23   1    -0.32  -0.44   0.01    -0.23  -0.30   0.01     0.15   0.18   0.00
    24   1     0.34   0.04   0.05     0.20   0.01   0.03    -0.11   0.00  -0.01
    25   1    -0.04  -0.32   0.00     0.04  -0.02   0.00    -0.05  -0.05   0.00
                    34                     35                     36
                     A                      A                      A
 Frequencies --  1171.8250              1174.7831              1175.9986
 Red. masses --     1.3346                 1.3063                 1.3107
 Frc consts  --     1.0798                 1.0622                 1.0680
 IR Inten    --     0.1713                 0.0697                 0.7775
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   7     0.00   0.00   0.01     0.00   0.00   0.06     0.00   0.00  -0.06
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
     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  -0.01     0.00   0.00  -0.10     0.00   0.00   0.10
     5   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   7     0.00   0.00   0.00     0.00   0.00  -0.06     0.00   0.00  -0.06
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   6     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     9   7     0.00   0.00  -0.08     0.00   0.00   0.00     0.00   0.00  -0.01
    10   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.10     0.00   0.00   0.10
    12   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   6     0.00   0.00   0.14     0.00   0.00  -0.01     0.00   0.00   0.01
    14   6     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.02     0.00   0.00   0.20     0.00   0.00  -0.21
    16   1     0.03  -0.03   0.01     0.31  -0.31   0.12    -0.33   0.33  -0.13
    17   1    -0.03   0.03   0.01    -0.31   0.31   0.12     0.33  -0.33  -0.13
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    19   1    -0.01  -0.01   0.00     0.24   0.39  -0.13     0.23   0.37  -0.12
    20   1     0.00   0.01   0.00    -0.24  -0.39  -0.13    -0.23  -0.37  -0.12
    21   1     0.00   0.00   0.00     0.00   0.00  -0.24     0.00   0.00  -0.22
    22   1    -0.33  -0.49  -0.21     0.01   0.02   0.01    -0.02  -0.03  -0.01
    23   1    -0.06  -0.02  -0.34     0.00   0.00   0.01     0.00   0.00  -0.02
    24   1     0.39   0.52  -0.16    -0.02  -0.02   0.01     0.02   0.03  -0.01
    25   1    -0.01  -0.01  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
                    37                     38                     39
                     A                      A                      A
 Frequencies --  1227.4759              1248.7576              1259.0881
 Red. masses --     1.7342                 2.4278                 2.4082
 Frc consts  --     1.5395                 2.2306                 2.2493
 IR Inten    --    30.2404                 1.2807                39.3847
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   7    -0.04   0.03   0.00     0.16  -0.05   0.00     0.15   0.05   0.00
     2   6     0.02   0.00   0.00     0.06   0.02   0.00     0.02   0.02   0.00
     3   6    -0.01   0.00   0.00     0.01  -0.01   0.00    -0.10   0.01   0.00
     4   6     0.03  -0.01   0.00    -0.14  -0.01   0.00    -0.10  -0.05   0.00
     5   8    -0.03   0.02   0.00    -0.06   0.01   0.00    -0.02  -0.03   0.00
     6   7     0.07  -0.03   0.00     0.09   0.04   0.00    -0.13  -0.04   0.00
     7   8     0.00   0.02   0.00    -0.01  -0.02   0.00     0.00  -0.01   0.00
     8   6     0.01  -0.03   0.00    -0.08   0.02   0.00     0.06   0.01   0.00
     9   7     0.06   0.06   0.00    -0.13  -0.04   0.00     0.10   0.08   0.00
    10   6     0.08  -0.09   0.00     0.07   0.03   0.00    -0.05  -0.02   0.00
    11   6    -0.07   0.04   0.00    -0.08  -0.01   0.00     0.10   0.01   0.00
    12   7     0.04   0.05   0.00     0.02   0.05   0.00     0.05  -0.04   0.00
    13   6    -0.04  -0.03   0.00     0.09   0.01   0.00    -0.06  -0.05   0.00
    14   6    -0.11   0.05   0.00     0.00  -0.06   0.00    -0.04   0.04   0.00
    15   1    -0.03   0.03   0.00     0.35  -0.34   0.00     0.30  -0.32   0.00
    16   1     0.00  -0.06  -0.02     0.00   0.35   0.09     0.05   0.35   0.10
    17   1     0.00  -0.06   0.02     0.00   0.35  -0.09     0.05   0.35  -0.10
    18   1    -0.16  -0.09   0.00    -0.26  -0.15   0.00     0.06   0.04   0.00
    19   1     0.08  -0.24  -0.06     0.06  -0.20  -0.07    -0.09   0.25   0.09
    20   1     0.08  -0.24   0.06     0.06  -0.20   0.07    -0.09   0.24  -0.09
    21   1     0.14   0.27   0.00     0.16   0.26   0.00    -0.15  -0.28   0.00
    22   1    -0.02  -0.02   0.01    -0.12   0.01   0.03     0.00  -0.02   0.01
    23   1    -0.04  -0.03   0.01     0.18   0.19  -0.01    -0.06  -0.05   0.01
    24   1    -0.03  -0.02  -0.01    -0.11   0.04  -0.02    -0.01  -0.03  -0.01
    25   1    -0.47  -0.66   0.00     0.03   0.01   0.00    -0.22  -0.34   0.00
                    40                     41                     42
                     A                      A                      A
 Frequencies --  1285.9230              1334.3605              1394.5718
 Red. masses --     3.3617                 6.3575                 4.8396
 Frc consts  --     3.2752                 6.6693                 5.5455
 IR Inten    --    55.8359                19.1197                62.4457
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   7    -0.02   0.22   0.00    -0.11   0.16   0.00     0.01   0.03   0.00
     2   6     0.10   0.01   0.00    -0.02   0.01   0.00    -0.02  -0.04   0.00
     3   6    -0.01   0.00   0.00     0.24   0.00   0.00    -0.08   0.01   0.00
     4   6     0.02  -0.10   0.00     0.06  -0.07   0.00     0.00  -0.01   0.00
     5   8    -0.09   0.01   0.00     0.02  -0.01   0.00     0.02   0.00   0.00
     6   7     0.02  -0.23   0.00    -0.10  -0.22   0.00    -0.02   0.01   0.00
     7   8    -0.02  -0.03   0.00    -0.06  -0.13   0.00     0.02   0.04   0.00
     8   6     0.06   0.01   0.00    -0.02   0.21   0.00     0.13  -0.11   0.00
     9   7     0.05  -0.04   0.00    -0.20   0.07   0.00     0.00  -0.23   0.00
    10   6     0.05  -0.04   0.00    -0.02   0.20   0.00    -0.01   0.04   0.00
    11   6     0.00   0.12   0.00     0.05   0.11   0.00     0.00  -0.01   0.00
    12   7    -0.15   0.02   0.00     0.25  -0.08   0.00     0.25   0.12   0.00
    13   6    -0.03   0.03   0.00     0.08  -0.04   0.00     0.01   0.13   0.00
    14   6     0.04   0.01   0.00    -0.09  -0.17   0.00    -0.36  -0.02   0.00
    15   1     0.12  -0.17   0.00    -0.14   0.07   0.00    -0.02   0.00   0.00
    16   1     0.05   0.15   0.01    -0.02   0.05  -0.05     0.02   0.04   0.01
    17   1     0.05   0.15  -0.01    -0.02   0.05   0.05     0.02   0.04  -0.01
    18   1    -0.26  -0.12   0.00     0.08   0.05   0.00     0.00  -0.01   0.00
    19   1     0.08  -0.17  -0.02    -0.02  -0.05   0.07    -0.02   0.05   0.00
    20   1     0.08  -0.17   0.02    -0.02  -0.05  -0.07    -0.02   0.05   0.00
    21   1     0.05   0.18   0.00    -0.11  -0.08   0.00     0.02   0.02   0.00
    22   1     0.12   0.00  -0.05    -0.19   0.04   0.10     0.14  -0.06  -0.18
    23   1    -0.14  -0.18   0.00     0.28   0.36  -0.02    -0.14  -0.20   0.02
    24   1     0.13  -0.02   0.04    -0.20   0.08  -0.08     0.17  -0.13   0.16
    25   1     0.33   0.59   0.00    -0.19  -0.37   0.00    -0.09   0.69   0.00
                    43                     44                     45
                     A                      A                      A
 Frequencies --  1435.7711              1458.7083              1468.5879
 Red. masses --     4.6901                 2.1752                 1.6793
 Frc consts  --     5.6964                 2.7270                 2.1340
 IR Inten    --    39.3987                11.0529                75.7895
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   7    -0.01   0.04   0.00     0.03   0.02   0.00    -0.04  -0.06   0.00
     2   6    -0.07  -0.08   0.00    -0.10  -0.03   0.00     0.08   0.12   0.00
     3   6    -0.07  -0.03   0.00     0.00  -0.01   0.00    -0.01  -0.01   0.00
     4   6     0.02  -0.03   0.00     0.01  -0.04   0.00    -0.04   0.08   0.00
     5   8     0.04   0.01   0.00     0.05   0.00   0.00    -0.03  -0.02   0.00
     6   7    -0.04   0.05   0.00    -0.06   0.02   0.00    -0.04  -0.01   0.00
     7   8     0.03   0.08   0.00     0.00   0.00   0.00     0.01   0.01   0.00
     8   6     0.24  -0.15   0.00     0.06   0.05   0.00     0.05   0.07   0.00
     9   7    -0.14   0.25   0.00    -0.10  -0.08   0.00    -0.03   0.00   0.00
    10   6     0.08  -0.14   0.00     0.15  -0.06   0.00     0.03  -0.07   0.00
    11   6     0.01  -0.01   0.00     0.04   0.04   0.00     0.04   0.04   0.00
    12   7    -0.05   0.13   0.00    -0.06   0.02   0.00     0.00   0.03   0.00
    13   6     0.03  -0.12   0.00     0.09   0.09   0.00     0.01   0.01   0.00
    14   6    -0.04  -0.23   0.00     0.05   0.09   0.00    -0.02  -0.03   0.00
    15   1    -0.11   0.06   0.00    -0.22   0.13   0.00     0.48  -0.28   0.00
    16   1    -0.01   0.10  -0.02    -0.01   0.20  -0.01     0.07  -0.45   0.07
    17   1    -0.01   0.10   0.02    -0.01   0.20   0.01     0.07  -0.45  -0.07
    18   1     0.00  -0.03   0.00     0.08   0.02   0.00     0.07   0.08   0.00
    19   1    -0.05   0.03   0.03    -0.12  -0.21   0.14    -0.13  -0.18   0.14
    20   1    -0.05   0.03  -0.03    -0.12  -0.21  -0.14    -0.13  -0.18  -0.14
    21   1     0.00  -0.03   0.00    -0.20  -0.24   0.00    -0.15  -0.19   0.00
    22   1    -0.17   0.22   0.30    -0.30  -0.18  -0.14    -0.05  -0.02  -0.02
    23   1     0.19   0.24  -0.04    -0.15  -0.36  -0.01    -0.02  -0.05  -0.01
    24   1    -0.23   0.31  -0.26    -0.27  -0.19   0.15    -0.05  -0.02   0.02
    25   1     0.24   0.33   0.00    -0.11  -0.23   0.00     0.02   0.04   0.00
                    46                     47                     48
                     A                      A                      A
 Frequencies --  1480.4471              1506.6453              1520.6151
 Red. masses --     1.3091                 1.2696                 1.2023
 Frc consts  --     1.6904                 1.6980                 1.6379
 IR Inten    --    45.0795                49.6638                 6.0838
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   7    -0.03   0.01   0.00     0.00   0.04   0.00    -0.01   0.04   0.00
     2   6     0.07  -0.02   0.00    -0.04  -0.02   0.00    -0.06  -0.04   0.00
     3   6     0.00   0.00   0.00    -0.01  -0.02   0.00     0.02  -0.01   0.00
     4   6     0.01   0.01   0.00    -0.03   0.01   0.00    -0.06   0.01   0.00
     5   8    -0.02   0.00   0.00     0.01   0.00   0.00     0.03   0.01   0.00
     6   7    -0.03  -0.02   0.00     0.03  -0.01   0.00     0.00  -0.01   0.00
     7   8     0.00   0.00   0.00     0.00   0.02   0.00     0.00   0.00   0.00
     8   6     0.06   0.02   0.00     0.02  -0.04   0.00    -0.01  -0.01   0.00
     9   7    -0.05   0.00   0.00     0.00   0.03   0.00    -0.02  -0.03   0.00
    10   6    -0.01  -0.01   0.00    -0.07   0.05   0.00     0.05   0.01   0.00
    11   6    -0.01  -0.07   0.00    -0.04   0.02   0.00     0.01  -0.02   0.00
    12   7     0.00  -0.01   0.00     0.01  -0.02   0.00    -0.01   0.00   0.00
    13   6     0.05   0.04   0.00     0.04   0.02   0.00    -0.01  -0.01  -0.01
    14   6     0.03   0.02   0.00     0.02  -0.01   0.00     0.01   0.03   0.00
    15   1     0.11  -0.06   0.00     0.10  -0.08   0.00    -0.05   0.02   0.00
    16   1    -0.05  -0.09  -0.04     0.21  -0.12   0.16     0.49  -0.10   0.36
    17   1    -0.05  -0.09   0.04     0.21  -0.12  -0.16     0.49  -0.10  -0.36
    18   1    -0.06  -0.03   0.00     0.02   0.00   0.00     0.00  -0.02   0.00
    19   1    -0.04   0.43  -0.05     0.40  -0.04  -0.28    -0.14   0.07   0.09
    20   1    -0.05   0.43   0.05     0.40  -0.05   0.28    -0.15   0.09  -0.09
    21   1     0.39   0.41   0.00    -0.23  -0.21   0.01     0.16   0.17  -0.01
    22   1    -0.25  -0.11  -0.06    -0.26  -0.07  -0.02     0.06   0.10   0.07
    23   1    -0.10  -0.24  -0.02    -0.10  -0.25  -0.02     0.06   0.11   0.10
    24   1    -0.24  -0.11   0.07    -0.25  -0.07   0.04     0.19   0.10  -0.06
    25   1    -0.03  -0.11   0.00     0.02  -0.02   0.00    -0.04  -0.05   0.00
                    49                     50                     51
                     A                      A                      A
 Frequencies --  1521.3039              1526.4739              1531.0260
 Red. masses --     1.0413                 1.0413                 1.5811
 Frc consts  --     1.4199                 1.4296                 2.1836
 IR Inten    --    24.8231                26.5306               106.4333
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.02   0.00
     2   6    -0.01  -0.01   0.00     0.00   0.00   0.00     0.03  -0.04   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
     4   6    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.00
     6   7     0.00   0.00   0.00     0.00   0.00  -0.02     0.07   0.01   0.00
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.02   0.00
     8   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.05  -0.10   0.00
     9   7     0.00  -0.01   0.02     0.00   0.00   0.00     0.06   0.06   0.00
    10   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.08   0.10   0.00
    11   6     0.00   0.00   0.00     0.00   0.00  -0.05     0.03   0.02   0.00
    12   7     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.03   0.00
    13   6     0.00   0.00   0.05     0.00   0.00   0.00     0.03   0.00   0.00
    14   6     0.00   0.01   0.00     0.00   0.00   0.00     0.00  -0.03   0.00
    15   1    -0.01   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    16   1     0.06  -0.01   0.04     0.00   0.00   0.00     0.02   0.00   0.02
    17   1     0.06  -0.01  -0.04     0.01   0.00   0.00     0.03   0.00  -0.02
    18   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.07  -0.03   0.00
    19   1    -0.02   0.01   0.01    -0.22   0.44   0.06    -0.41  -0.24   0.32
    20   1    -0.02   0.00  -0.01     0.21  -0.43   0.06    -0.40  -0.24  -0.32
    21   1     0.02   0.02   0.01     0.01   0.00   0.72     0.07   0.09   0.01
    22   1     0.52  -0.05  -0.11     0.00   0.00   0.00    -0.29  -0.04   0.02
    23   1    -0.03   0.07  -0.69     0.00   0.00   0.01    -0.13  -0.30  -0.02
    24   1    -0.47   0.02  -0.01     0.01   0.00   0.00    -0.29  -0.04   0.01
    25   1    -0.01  -0.01  -0.01     0.00   0.00   0.00     0.05   0.06   0.00
                    52                     53                     54
                     A                      A                      A
 Frequencies --  1537.2170              1549.1442              1560.8410
 Red. masses --     1.1968                 1.7943                 1.0416
 Frc consts  --     1.6663                 2.5371                 1.4951
 IR Inten    --     5.0480               106.6944                33.8517
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   7     0.01   0.02   0.00     0.03   0.11   0.00     0.00   0.00  -0.01
     2   6     0.00  -0.02   0.00    -0.08  -0.12   0.00     0.00   0.00   0.00
     3   6    -0.01  -0.01   0.00     0.00  -0.03   0.00     0.00   0.00   0.00
     4   6     0.01   0.01   0.00     0.00   0.03   0.00     0.00   0.00  -0.05
     5   8     0.00   0.00   0.00     0.03   0.01   0.00     0.00   0.00   0.00
     6   7    -0.01   0.00   0.00    -0.01   0.02   0.00     0.00   0.00   0.00
     7   8     0.00   0.01   0.00     0.00   0.03   0.00     0.00   0.00   0.00
     8   6     0.01  -0.01   0.00     0.02  -0.10   0.00     0.00   0.00   0.00
     9   7    -0.01  -0.08   0.00    -0.05  -0.01   0.00     0.00   0.00   0.00
    10   6     0.01   0.03   0.00     0.04   0.09   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    12   7     0.00  -0.02   0.00    -0.02  -0.03   0.00     0.00   0.00   0.00
    13   6     0.02  -0.03   0.00    -0.02   0.00   0.00     0.00   0.00   0.00
    14   6     0.01   0.07   0.00     0.04   0.05   0.00     0.00   0.00   0.00
    15   1     0.13  -0.08   0.00     0.49  -0.32   0.00     0.00   0.00   0.72
    16   1    -0.12  -0.05  -0.08    -0.24  -0.25  -0.15     0.13   0.47   0.06
    17   1    -0.12  -0.05   0.08    -0.24  -0.25   0.15    -0.13  -0.47   0.06
    18   1     0.01   0.00   0.00     0.02  -0.01   0.00     0.00   0.00  -0.03
    19   1     0.02  -0.01  -0.01    -0.04  -0.04   0.03     0.00   0.00   0.00
    20   1     0.02  -0.01   0.01    -0.04  -0.04  -0.03     0.00   0.00   0.00
    21   1    -0.02  -0.02   0.00    -0.01   0.00   0.00     0.00   0.00   0.01
    22   1     0.00   0.49   0.41     0.16  -0.16  -0.16     0.00   0.00   0.00
    23   1    -0.11  -0.24  -0.05     0.15   0.31   0.03     0.00   0.00   0.00
    24   1    -0.10   0.55  -0.34     0.20  -0.18   0.11     0.00   0.00   0.00
    25   1    -0.07  -0.07   0.00    -0.06  -0.14   0.00     0.00   0.00   0.00
                    55                     56                     57
                     A                      A                      A
 Frequencies --  1581.9422              1646.5304              1684.8938
 Red. masses --     3.6905                 7.1981                 7.3206
 Frc consts  --     5.4414                11.4976                12.2445
 IR Inten    --    49.3086               193.8303               164.2559
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   7    -0.06  -0.05   0.00    -0.10  -0.09   0.00     0.03  -0.12   0.00
     2   6     0.20   0.01   0.00     0.32  -0.01   0.00    -0.22   0.42   0.00
     3   6    -0.08  -0.01   0.00     0.03  -0.01   0.00    -0.14  -0.24   0.00
     4   6     0.02  -0.02   0.00     0.01   0.00   0.00     0.00  -0.02   0.00
     5   8    -0.07   0.01   0.00    -0.08   0.00   0.00     0.04  -0.05   0.00
     6   7     0.04   0.03   0.00    -0.30   0.04   0.00     0.10  -0.30   0.00
     7   8     0.02   0.03   0.00     0.01   0.05   0.00     0.07   0.19   0.00
     8   6     0.24  -0.07   0.00    -0.16  -0.28   0.00     0.01  -0.15   0.00
     9   7    -0.18  -0.06   0.00     0.03   0.03   0.00    -0.06   0.00   0.00
    10   6    -0.20   0.06   0.00     0.37   0.26   0.00     0.08   0.20   0.00
    11   6     0.01   0.03   0.00     0.02   0.01   0.00    -0.01   0.01   0.00
    12   7     0.01  -0.06   0.00    -0.04  -0.02   0.00    -0.02  -0.04   0.00
    13   6     0.00   0.00   0.00     0.01  -0.01   0.00     0.01   0.00   0.00
    14   6     0.10   0.12   0.00    -0.03   0.01   0.00     0.02   0.03   0.00
    15   1    -0.30   0.20   0.00    -0.21   0.16   0.00    -0.11   0.05   0.00
    16   1     0.12   0.15   0.06     0.13   0.05   0.07    -0.11   0.12  -0.07
    17   1     0.12   0.15  -0.06     0.13   0.05  -0.07    -0.11   0.12   0.07
    18   1    -0.18  -0.07   0.00    -0.18  -0.09   0.00     0.36   0.24   0.00
    19   1    -0.02  -0.20   0.05     0.22   0.09  -0.14    -0.05   0.15   0.00
    20   1    -0.02  -0.20  -0.05     0.22   0.09   0.14    -0.05   0.15   0.00
    21   1    -0.14  -0.14   0.00    -0.23  -0.30   0.00     0.23   0.29   0.00
    22   1     0.20  -0.02  -0.05    -0.06  -0.02   0.00     0.02  -0.03  -0.03
    23   1     0.20   0.36   0.03     0.00  -0.02   0.00     0.06   0.09   0.00
    24   1     0.23  -0.02   0.02    -0.05  -0.02   0.01     0.02  -0.03   0.02
    25   1    -0.12  -0.33   0.00    -0.03   0.04   0.00    -0.03  -0.09   0.00
                    58                     59                     60
                     A                      A                      A
 Frequencies --  1800.1379              3099.5206              3105.8673
 Red. masses --    11.4722                 1.0353                 1.0317
 Frc consts  --    21.9033                 5.8603                 5.8639
 IR Inten    --   747.4128                10.1941                 3.5303
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   7     0.03  -0.12   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.15   0.19   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.01   0.72   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   6    -0.01   0.03   0.00     0.04  -0.03   0.00     0.00   0.00   0.00
     5   8     0.03  -0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   7     0.07  -0.12   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8    -0.10  -0.34   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   6     0.14  -0.34   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   7    -0.06   0.03   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   6     0.06   0.08   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6    -0.01   0.00   0.00     0.00   0.00   0.00    -0.02  -0.04   0.00
    12   7    -0.05   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   6     0.02   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   6     0.01   0.05   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.12  -0.07   0.00     0.23   0.32   0.00     0.00   0.00   0.00
    16   1     0.01  -0.08   0.01    -0.36   0.00   0.54     0.00   0.00   0.00
    17   1     0.01  -0.08  -0.01    -0.36   0.00  -0.54     0.00   0.00   0.00
    18   1     0.17   0.09   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    19   1    -0.02   0.05  -0.01     0.00   0.00   0.00     0.33   0.07   0.50
    20   1    -0.02   0.05   0.01     0.00   0.00   0.00     0.33   0.07  -0.50
    21   1     0.08   0.10   0.00     0.00   0.00   0.00    -0.40   0.34   0.00
    22   1    -0.08   0.01   0.02     0.00   0.00   0.00     0.00   0.02  -0.02
    23   1     0.02   0.00   0.01     0.00   0.00   0.00     0.02  -0.01   0.00
    24   1    -0.06   0.02  -0.01     0.00   0.00   0.00     0.00   0.01   0.02
    25   1    -0.04  -0.03   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    61                     62                     63
                     A                      A                      A
 Frequencies --  3106.3474              3195.7961              3206.1338
 Red. masses --     1.0334                 1.1075                 1.1050
 Frc consts  --     5.8752                 6.6640                 6.6924
 IR Inten    --     5.2459                 3.5147                 1.9199
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   7     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   0.10     0.00   0.00   0.00
     5   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   6     0.03   0.04   0.00     0.00   0.00   0.00     0.00  -0.01   0.09
    14   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.03     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.40   0.01  -0.58     0.00   0.00   0.00
    17   1     0.00   0.00   0.00    -0.40  -0.01  -0.58     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.01   0.00   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.01   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    21   1    -0.02   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.09  -0.37   0.47     0.00   0.00   0.00    -0.11   0.44  -0.53
    23   1    -0.46   0.24   0.05     0.00   0.00   0.00     0.01  -0.01   0.02
    24   1     0.03  -0.30  -0.52     0.00   0.00   0.00     0.04  -0.37  -0.60
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    64                     65                     66
                     A                      A                      A
 Frequencies --  3213.6260              3221.8853              3228.9103
 Red. masses --     1.1060                 1.1051                 1.0996
 Frc consts  --     6.7300                 6.7589                 6.7543
 IR Inten    --     1.3765                 1.9902                 8.4735
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   7     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    -0.07  -0.06   0.00
     5   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00  -0.09     0.00   0.00   0.00     0.00   0.00   0.00
    12   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   6     0.00   0.00   0.00    -0.07   0.06   0.01     0.00   0.00   0.00
    14   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.52   0.76   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.14  -0.01  -0.23
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.14  -0.01   0.23
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.41   0.08   0.57     0.00   0.00   0.00     0.00   0.00   0.00
    20   1    -0.40  -0.08   0.57     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.04  -0.22   0.30     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.75  -0.38  -0.07     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00  -0.17  -0.31     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    67                     68                     69
                     A                      A                      A
 Frequencies --  3229.7406              3312.4630              3760.9181
 Red. masses --     1.1066                 1.1035                 1.0680
 Frc consts  --     6.8008                 7.1341                 8.9008
 IR Inten    --     2.5244                11.9941               274.5487
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   7     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     0.00   0.00   0.00
     5   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.04   0.05   0.00
     6   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6    -0.09   0.04   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   6     0.00   0.00   0.00    -0.08   0.04   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   0.01
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.64  -0.76   0.00
    19   1     0.19   0.05   0.31     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.19   0.05  -0.31     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.65  -0.55   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.90  -0.44   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  7 and mass  14.00307
 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  8 and mass  15.99491
 Atom     6 has atomic number  7 and mass  14.00307
 Atom     7 has atomic number  8 and mass  15.99491
 Atom     8 has atomic number  6 and mass  12.00000
 Atom     9 has atomic number  7 and mass  14.00307
 Atom    10 has atomic number  6 and mass  12.00000
 Atom    11 has atomic number  6 and mass  12.00000
 Atom    12 has atomic number  7 and mass  14.00307
 Atom    13 has atomic number  6 and mass  12.00000
 Atom    14 has atomic number  6 and mass  12.00000
 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  1 and mass   1.00783
 Atom    20 has atomic number  1 and mass   1.00783
 Atom    21 has atomic number  1 and mass   1.00783
 Atom    22 has atomic number  1 and mass   1.00783
 Atom    23 has atomic number  1 and mass   1.00783
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  1 and mass   1.00783
 Molecular mass:   195.08820 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  1732.094602645.015064342.45807
           X            0.99996   0.00860   0.00007
           Y           -0.00860   0.99996   0.00003
           Z           -0.00007  -0.00003   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)      0.05001     0.03275     0.01995
 Rotational constants (GHZ):           1.04194     0.68232     0.41560
 Zero-point vibrational energy     535856.2 (Joules/Mol)
                                  128.07271 (Kcal/Mol)
 Warning -- explicit consideration of  19 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:    127.46   141.41   170.86   200.22   215.80
          (Kelvin)            251.09   301.90   329.35   370.21   434.40
                              442.77   530.94   550.18   577.03   578.57
                              593.66   648.05   704.67   804.59   918.85
                              929.93  1022.09  1059.81  1063.52  1136.15
                             1165.01  1308.84  1343.32  1395.67  1507.95
                             1589.48  1602.88  1627.89  1685.99  1690.25
                             1692.00  1766.06  1796.68  1811.54  1850.15
                             1919.84  2006.48  2065.75  2098.75  2112.97
                             2130.03  2167.72  2187.82  2188.81  2196.25
                             2202.80  2211.71  2228.87  2245.70  2276.06
                             2368.99  2424.18  2589.99  4459.51  4468.64
                             4469.34  4598.03  4612.91  4623.69  4635.57
                             4645.68  4646.87  4765.89  5411.12
 
 Zero-point correction=                           0.204097 (Hartree/Particle)
 Thermal correction to Energy=                    0.216832
 Thermal correction to Enthalpy=                  0.217776
 Thermal correction to Gibbs Free Energy=         0.165663
 Sum of electronic and zero-point Energies=           -680.132396
 Sum of electronic and thermal Energies=              -680.119661
 Sum of electronic and thermal Enthalpies=            -680.118717
 Sum of electronic and thermal Free Energies=         -680.170830
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  136.064             48.003            109.680
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             41.710
 Rotational               0.889              2.981             31.365
 Vibrational            134.287             42.042             36.605
 Vibration     1          0.601              1.957              3.691
 Vibration     2          0.604              1.950              3.488
 Vibration     3          0.609              1.934              3.121
 Vibration     4          0.615              1.914              2.815
 Vibration     5          0.618              1.903              2.672
 Vibration     6          0.627              1.874              2.386
 Vibration     7          0.642              1.826              2.045
 Vibration     8          0.652              1.797              1.887
 Vibration     9          0.667              1.750              1.680
 Vibration    10          0.694              1.670              1.406
 Vibration    11          0.698              1.659              1.374
 Vibration    12          0.741              1.536              1.084
 Vibration    13          0.752              1.508              1.030
 Vibration    14          0.767              1.468              0.959
 Vibration    15          0.768              1.466              0.955
 Vibration    16          0.776              1.443              0.917
 Vibration    17          0.809              1.360              0.795
 Vibration    18          0.846              1.273              0.684
 Vibration    19          0.915              1.120              0.525
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.631365D-76        -76.199720       -175.456339
 Total V=0       0.476562D+18         17.678119         40.705373
 Vib (Bot)       0.369202D-90        -90.432736       -208.229069
 Vib (Bot)    1  0.232153D+01          0.365773          0.842224
 Vib (Bot)    2  0.208876D+01          0.319889          0.736572
 Vib (Bot)    3  0.172135D+01          0.235870          0.543111
 Vib (Bot)    4  0.146146D+01          0.164787          0.379436
 Vib (Bot)    5  0.135188D+01          0.130937          0.301494
 Vib (Bot)    6  0.115305D+01          0.061850          0.142414
 Vib (Bot)    7  0.946629D+00         -0.023820         -0.054848
 Vib (Bot)    8  0.860828D+00         -0.065084         -0.149860
 Vib (Bot)    9  0.755853D+00         -0.121563         -0.279909
 Vib (Bot)   10  0.629193D+00         -0.201216         -0.463317
 Vib (Bot)   11  0.615259D+00         -0.210942         -0.485712
 Vib (Bot)   12  0.493681D+00         -0.306553         -0.705865
 Vib (Bot)   13  0.472028D+00         -0.326032         -0.750717
 Vib (Bot)   14  0.444070D+00         -0.352549         -0.811773
 Vib (Bot)   15  0.442542D+00         -0.354046         -0.815220
 Vib (Bot)   16  0.427938D+00         -0.368619         -0.848777
 Vib (Bot)   17  0.380598D+00         -0.419534         -0.966012
 Vib (Bot)   18  0.338603D+00         -0.470309         -1.082928
 Vib (Bot)   19  0.278138D+00         -0.555740         -1.279639
 Vib (V=0)       0.278678D+04          3.445103          7.932643
 Vib (V=0)    1  0.287476D+01          0.458601          1.055969
 Vib (V=0)    2  0.264777D+01          0.422881          0.973719
 Vib (V=0)    3  0.229250D+01          0.360310          0.829644
 Vib (V=0)    4  0.204462D+01          0.310614          0.715214
 Vib (V=0)    5  0.194138D+01          0.288110          0.663398
 Vib (V=0)    6  0.175680D+01          0.244721          0.563491
 Vib (V=0)    7  0.157056D+01          0.196056          0.451435
 Vib (V=0)    8  0.149550D+01          0.174787          0.402462
 Vib (V=0)    9  0.140626D+01          0.148067          0.340936
 Vib (V=0)   10  0.130367D+01          0.115167          0.265183
 Vib (V=0)   11  0.129281D+01          0.111534          0.256816
 Vib (V=0)   12  0.120265D+01          0.080140          0.184530
 Vib (V=0)   13  0.118761D+01          0.074675          0.171945
 Vib (V=0)   14  0.116873D+01          0.067714          0.155917
 Vib (V=0)   15  0.116772D+01          0.067337          0.155049
 Vib (V=0)   16  0.115813D+01          0.063756          0.146804
 Vib (V=0)   17  0.112837D+01          0.052453          0.120778
 Vib (V=0)   18  0.110386D+01          0.042916          0.098817
 Vib (V=0)   19  0.107215D+01          0.030257          0.069670
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.107103D+09          8.029802         18.489302
 Rotational      0.159667D+07          6.203214         14.283428
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        7          -0.000004677   -0.000046103   -0.000016398
      2        6           0.000024320    0.000064024    0.000001682
      3        6           0.000006149    0.000036124    0.000024014
      4        6           0.000001465    0.000011971    0.000021746
      5        8          -0.000027358   -0.000039003   -0.000007560
      6        7           0.000059541    0.000021838    0.000012806
      7        8          -0.000004562   -0.000018115   -0.000008752
      8        6           0.000023258   -0.000001122    0.000023013
      9        7          -0.000009809    0.000002303   -0.000016284
     10        6          -0.000037106   -0.000024917   -0.000028389
     11        6          -0.000008004   -0.000022890   -0.000006099
     12        7          -0.000016337   -0.000004750    0.000014647
     13        6           0.000000965    0.000014639    0.000003457
     14        6           0.000004048   -0.000007465   -0.000013242
     15        1           0.000003590   -0.000006376   -0.000003317
     16        1           0.000001029   -0.000004058   -0.000005908
     17        1          -0.000003218    0.000000425    0.000002994
     18        1          -0.000009804    0.000007302    0.000008420
     19        1           0.000002915    0.000004123    0.000002801
     20        1           0.000002861    0.000006798   -0.000004480
     21        1          -0.000001293    0.000005312   -0.000001679
     22        1          -0.000000710   -0.000002334    0.000003365
     23        1          -0.000003909   -0.000001144   -0.000000127
     24        1           0.000000433   -0.000000568   -0.000003203
     25        1          -0.000003788    0.000003985   -0.000003508
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000064024 RMS     0.000017518

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.000047069 RMS     0.000008452
 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.
     Eigenvalues ---    0.00095   0.00142   0.00300   0.00602   0.00719
     Eigenvalues ---    0.00956   0.01034   0.01175   0.01325   0.01767
     Eigenvalues ---    0.02031   0.02489   0.03617   0.03932   0.04915
     Eigenvalues ---    0.05665   0.06216   0.06287   0.06332   0.06428
     Eigenvalues ---    0.06453   0.06867   0.11486   0.13008   0.13262
     Eigenvalues ---    0.13597   0.13789   0.14770   0.15927   0.18049
     Eigenvalues ---    0.18453   0.18557   0.18683   0.18709   0.19063
     Eigenvalues ---    0.19466   0.21288   0.22060   0.23331   0.24153
     Eigenvalues ---    0.24773   0.26234   0.27616   0.34170   0.34814
     Eigenvalues ---    0.35252   0.35293   0.35572   0.35622   0.35743
     Eigenvalues ---    0.35874   0.36100   0.36151   0.36245   0.36448
     Eigenvalues ---    0.36724   0.37691   0.38262   0.38807   0.41300
     Eigenvalues ---    0.43375   0.45565   0.47497   0.50542   0.50751
     Eigenvalues ---    0.53404   0.56250   0.61840   0.788361000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 Angle between quadratic step and forces=  76.42 degrees.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00025057 RMS(Int)=  0.00000008
 Iteration  2 RMS(Cart)=  0.00000008 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.56454  -0.00003   0.00000  -0.00010  -0.00010   2.56444
    R2        2.77236   0.00001   0.00000   0.00011   0.00011   2.77247
    R3        2.80762   0.00000   0.00000   0.00001   0.00001   2.80763
    R4        2.52901   0.00005   0.00000   0.00012   0.00012   2.52913
    R5        2.52171   0.00001   0.00000   0.00003   0.00003   2.52175
    R6        2.33027  -0.00002   0.00000  -0.00004  -0.00004   2.33023
    R7        2.70398   0.00000   0.00000   0.00000   0.00000   2.70398
    R8        2.05949  -0.00001   0.00000  -0.00002  -0.00002   2.05946
    R9        2.06726  -0.00001   0.00000  -0.00002  -0.00002   2.06724
   R10        2.06725   0.00000   0.00000   0.00000   0.00000   2.06726
   R11        1.84934   0.00001   0.00000   0.00003   0.00003   1.84937
   R12        2.63990  -0.00005   0.00000  -0.00013  -0.00013   2.63977
   R13        2.81231   0.00001   0.00000   0.00005   0.00005   2.81236
   R14        2.62054  -0.00002   0.00000  -0.00004  -0.00004   2.62050
   R15        2.62950   0.00001   0.00000   0.00004   0.00004   2.62954
   R16        2.78512   0.00001   0.00000   0.00003   0.00003   2.78516
   R17        2.58607   0.00001   0.00000   0.00002   0.00002   2.58609
   R18        2.56696  -0.00001   0.00000  -0.00002  -0.00002   2.56694
   R19        2.06091  -0.00001   0.00000  -0.00001  -0.00001   2.06090
   R20        2.06094  -0.00001   0.00000  -0.00003  -0.00003   2.06092
   R21        2.05952   0.00000   0.00000  -0.00001  -0.00001   2.05951
   R22        2.54996   0.00000   0.00000   0.00000   0.00000   2.54996
   R23        2.06117   0.00000   0.00000  -0.00001  -0.00001   2.06116
   R24        2.06094   0.00000   0.00000  -0.00001  -0.00001   2.06093
   R25        2.06163   0.00000   0.00000  -0.00001  -0.00001   2.06162
   R26        2.03671   0.00000   0.00000  -0.00001  -0.00001   2.03670
    A1        2.16157   0.00001   0.00000   0.00003   0.00003   2.16160
    A2        2.08851   0.00001   0.00000   0.00005   0.00005   2.08856
    A3        2.03311  -0.00002   0.00000  -0.00008  -0.00008   2.03303
    A4        2.12781   0.00000   0.00000   0.00003   0.00003   2.12784
    A5        2.15309   0.00000   0.00000   0.00000   0.00000   2.15309
    A6        2.00228   0.00000   0.00000  -0.00003  -0.00003   2.00226
    A7        2.09735   0.00000   0.00000  -0.00003  -0.00003   2.09732
    A8        1.93022  -0.00001   0.00000  -0.00005  -0.00005   1.93017
    A9        2.25561   0.00001   0.00000   0.00008   0.00008   2.25569
   A10        1.86700  -0.00001   0.00000  -0.00002  -0.00002   1.86698
   A11        1.93261   0.00000   0.00000   0.00001   0.00001   1.93261
   A12        1.93261   0.00000   0.00000  -0.00001  -0.00001   1.93260
   A13        1.88863   0.00001   0.00000   0.00008   0.00008   1.88871
   A14        1.88865   0.00000   0.00000   0.00000   0.00000   1.88865
   A15        1.95126   0.00000   0.00000  -0.00005  -0.00005   1.95122
   A16        2.08018  -0.00001   0.00000  -0.00011  -0.00011   2.08007
   A17        2.04641   0.00000   0.00000   0.00000   0.00000   2.04641
   A18        2.12950  -0.00001   0.00000  -0.00004  -0.00004   2.12947
   A19        2.10727   0.00000   0.00000   0.00004   0.00004   2.10731
   A20        2.29521   0.00000   0.00000   0.00000   0.00000   2.29521
   A21        2.15493  -0.00001   0.00000  -0.00002  -0.00002   2.15491
   A22        1.83304   0.00001   0.00000   0.00002   0.00002   1.83306
   A23        2.20108  -0.00001   0.00000  -0.00006  -0.00006   2.20103
   A24        1.85743   0.00000   0.00000  -0.00001  -0.00001   1.85742
   A25        2.22464   0.00001   0.00000   0.00006   0.00006   2.22470
   A26        2.12014   0.00001   0.00000   0.00005   0.00005   2.12019
   A27        2.20901  -0.00001   0.00000  -0.00003  -0.00003   2.20898
   A28        1.95403   0.00000   0.00000  -0.00002  -0.00002   1.95401
   A29        1.91338   0.00000   0.00000  -0.00002  -0.00002   1.91335
   A30        1.91333   0.00000   0.00000  -0.00004  -0.00004   1.91329
   A31        1.86111   0.00000   0.00000  -0.00004  -0.00004   1.86107
   A32        1.91571   0.00000   0.00000   0.00004   0.00004   1.91574
   A33        1.92980   0.00000   0.00000  -0.00001  -0.00001   1.92979
   A34        1.92980   0.00000   0.00000   0.00006   0.00006   1.92986
   A35        1.81616   0.00000   0.00000   0.00002   0.00002   1.81618
   A36        1.91665   0.00000   0.00000   0.00000   0.00000   1.91665
   A37        1.89497   0.00000   0.00000  -0.00001  -0.00001   1.89496
   A38        1.91987   0.00000   0.00000  -0.00002  -0.00002   1.91985
   A39        1.91322   0.00000   0.00000   0.00003   0.00003   1.91326
   A40        1.90460   0.00000   0.00000   0.00000   0.00000   1.90460
   A41        1.91451   0.00000   0.00000   0.00000   0.00000   1.91451
   A42        1.96411   0.00000   0.00000  -0.00001  -0.00001   1.96410
   A43        2.14804   0.00000   0.00000  -0.00002  -0.00002   2.14801
   A44        2.17104   0.00000   0.00000   0.00003   0.00003   2.17107
    D1       -3.14111  -0.00001   0.00000  -0.00014  -0.00014  -3.14125
    D2        0.00011   0.00000   0.00000  -0.00002  -0.00002   0.00009
    D3       -0.00055  -0.00001   0.00000  -0.00012  -0.00012  -0.00067
    D4        3.14067   0.00000   0.00000   0.00000   0.00000   3.14067
    D5        3.14003   0.00000   0.00000  -0.00008  -0.00008   3.13995
    D6       -0.00112   0.00000   0.00000   0.00001   0.00001  -0.00112
    D7       -0.00056   0.00000   0.00000  -0.00009  -0.00009  -0.00066
    D8        3.14147   0.00000   0.00000  -0.00001  -0.00001   3.14146
    D9       -3.14148   0.00000   0.00000   0.00001   0.00001  -3.14147
   D10        1.08744   0.00000   0.00000  -0.00007  -0.00007   1.08737
   D11       -1.08718   0.00000   0.00000  -0.00001  -0.00001  -1.08718
   D12       -0.00084   0.00000   0.00000   0.00003   0.00003  -0.00081
   D13       -2.05511   0.00000   0.00000  -0.00005  -0.00005  -2.05517
   D14        2.05346   0.00000   0.00000   0.00001   0.00001   2.05347
   D15        0.00003   0.00000   0.00000  -0.00031  -0.00031  -0.00028
   D16       -3.14121  -0.00001   0.00000  -0.00043  -0.00043   3.14155
   D17        0.00012   0.00000   0.00000  -0.00005  -0.00005   0.00008
   D18       -3.14144   0.00000   0.00000  -0.00001  -0.00001  -3.14145
   D19        3.14136   0.00000   0.00000   0.00007   0.00007   3.14143
   D20       -0.00020   0.00000   0.00000   0.00011   0.00011  -0.00009
   D21        3.13874  -0.00001   0.00000  -0.00025  -0.00025   3.13849
   D22        0.00204   0.00000   0.00000   0.00006   0.00006   0.00210
   D23       -0.00235   0.00000   0.00000  -0.00016  -0.00016  -0.00251
   D24       -3.13906   0.00000   0.00000   0.00016   0.00016  -3.13890
   D25        0.00080   0.00000   0.00000   0.00012   0.00012   0.00092
   D26       -3.13881   0.00000   0.00000   0.00005   0.00005  -3.13876
   D27       -3.14082   0.00000   0.00000   0.00008   0.00008  -3.14074
   D28        0.00275   0.00000   0.00000   0.00001   0.00001   0.00277
   D29        1.05045   0.00000   0.00000   0.00072   0.00072   1.05117
   D30       -1.05354   0.00000   0.00000   0.00071   0.00071  -1.05283
   D31        3.14006   0.00000   0.00000   0.00068   0.00068   3.14074
   D32       -2.09112   0.00000   0.00000   0.00076   0.00076  -2.09035
   D33        2.08808   0.00000   0.00000   0.00076   0.00076   2.08884
   D34       -0.00150   0.00000   0.00000   0.00072   0.00072  -0.00078
   D35        0.01221   0.00000   0.00000   0.00033   0.00033   0.01255
   D36       -3.13767   0.00000   0.00000   0.00017   0.00017  -3.13751
   D37       -3.13360   0.00000   0.00000   0.00006   0.00006  -3.13354
   D38       -0.00030   0.00000   0.00000  -0.00011  -0.00011  -0.00041
   D39       -0.00203   0.00000   0.00000  -0.00013  -0.00013  -0.00216
   D40        3.13785   0.00000   0.00000  -0.00007  -0.00007   3.13777
   D41       -3.13983   0.00000   0.00000   0.00012   0.00012  -3.13972
   D42        0.00004   0.00001   0.00000   0.00017   0.00017   0.00021
   D43       -0.96578   0.00000   0.00000  -0.00037  -0.00037  -0.96615
   D44       -3.05741   0.00000   0.00000  -0.00040  -0.00040  -3.05782
   D45        1.13066   0.00000   0.00000  -0.00038  -0.00038   1.13027
   D46        2.18583   0.00000   0.00000  -0.00017  -0.00017   2.18567
   D47        0.09420   0.00000   0.00000  -0.00020  -0.00020   0.09400
   D48       -2.00091   0.00000   0.00000  -0.00018  -0.00018  -2.00110
   D49        0.00048   0.00000   0.00000   0.00001   0.00001   0.00049
   D50        3.14134   0.00000   0.00000   0.00005   0.00005   3.14139
   D51        3.13363   0.00000   0.00000  -0.00016  -0.00016   3.13348
   D52       -0.00869   0.00000   0.00000  -0.00012  -0.00012  -0.00881
   D53        3.14001   0.00000   0.00000  -0.00010  -0.00010   3.13990
   D54        0.00023  -0.00001   0.00000  -0.00016  -0.00016   0.00007
   D55       -0.00044   0.00001   0.00000   0.00009   0.00009  -0.00035
   D56       -3.14129   0.00000   0.00000   0.00005   0.00005  -3.14124
         Item               Value     Threshold  Converged?
 Maximum Force            0.000047     0.000450     YES
 RMS     Force            0.000008     0.000300     YES
 Maximum Displacement     0.001304     0.001800     YES
 RMS     Displacement     0.000251     0.001200     YES
 Predicted change in Energy=-2.405149D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.3571         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  1.4671         -DE/DX =    0.0                 !
 ! R3    R(1,4)                  1.4857         -DE/DX =    0.0                 !
 ! R4    R(2,5)                  1.3383         -DE/DX =    0.0                 !
 ! R5    R(2,6)                  1.3344         -DE/DX =    0.0                 !
 ! R6    R(3,7)                  1.2331         -DE/DX =    0.0                 !
 ! R7    R(3,8)                  1.4309         -DE/DX =    0.0                 !
 ! R8    R(4,15)                 1.0898         -DE/DX =    0.0                 !
 ! R9    R(4,16)                 1.0939         -DE/DX =    0.0                 !
 ! R10   R(4,17)                 1.0939         -DE/DX =    0.0                 !
 ! R11   R(5,18)                 0.9786         -DE/DX =    0.0                 !
 ! R12   R(6,10)                 1.397          -DE/DX =    0.0                 !
 ! R13   R(6,11)                 1.4882         -DE/DX =    0.0                 !
 ! R14   R(8,9)                  1.3867         -DE/DX =    0.0                 !
 ! R15   R(8,10)                 1.3915         -DE/DX =    0.0                 !
 ! R16   R(9,13)                 1.4738         -DE/DX =    0.0                 !
 ! R17   R(9,14)                 1.3685         -DE/DX =    0.0                 !
 ! R18   R(10,12)                1.3584         -DE/DX =    0.0                 !
 ! R19   R(11,19)                1.0906         -DE/DX =    0.0                 !
 ! R20   R(11,20)                1.0906         -DE/DX =    0.0                 !
 ! R21   R(11,21)                1.0898         -DE/DX =    0.0                 !
 ! R22   R(12,14)                1.3494         -DE/DX =    0.0                 !
 ! R23   R(13,22)                1.0907         -DE/DX =    0.0                 !
 ! R24   R(13,23)                1.0906         -DE/DX =    0.0                 !
 ! R25   R(13,24)                1.091          -DE/DX =    0.0                 !
 ! R26   R(14,25)                1.0778         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              123.8489         -DE/DX =    0.0                 !
 ! A2    A(2,1,4)              119.6625         -DE/DX =    0.0                 !
 ! A3    A(3,1,4)              116.4885         -DE/DX =    0.0                 !
 ! A4    A(1,2,5)              121.9145         -DE/DX =    0.0                 !
 ! A5    A(1,2,6)              123.363          -DE/DX =    0.0                 !
 ! A6    A(5,2,6)              114.7224         -DE/DX =    0.0                 !
 ! A7    A(1,3,7)              120.1694         -DE/DX =    0.0                 !
 ! A8    A(1,3,8)              110.5934         -DE/DX =    0.0                 !
 ! A9    A(7,3,8)              129.2372         -DE/DX =    0.0                 !
 ! A10   A(1,4,15)             106.9713         -DE/DX =    0.0                 !
 ! A11   A(1,4,16)             110.7301         -DE/DX =    0.0                 !
 ! A12   A(1,4,17)             110.7304         -DE/DX =    0.0                 !
 ! A13   A(15,4,16)            108.2106         -DE/DX =    0.0                 !
 ! A14   A(15,4,17)            108.2118         -DE/DX =    0.0                 !
 ! A15   A(16,4,17)            111.7991         -DE/DX =    0.0                 !
 ! A16   A(2,5,18)             119.1856         -DE/DX =    0.0                 !
 ! A17   A(2,6,10)             117.2509         -DE/DX =    0.0                 !
 ! A18   A(2,6,11)             122.0115         -DE/DX =    0.0                 !
 ! A19   A(10,6,11)            120.7376         -DE/DX =    0.0                 !
 ! A20   A(3,8,9)              131.5057         -DE/DX =    0.0                 !
 ! A21   A(3,8,10)             123.4683         -DE/DX =    0.0                 !
 ! A22   A(9,8,10)             105.0256         -DE/DX =    0.0                 !
 ! A23   A(8,9,13)             126.1127         -DE/DX =    0.0                 !
 ! A24   A(8,9,14)             106.4229         -DE/DX =    0.0                 !
 ! A25   A(13,9,14)            127.4625         -DE/DX =    0.0                 !
 ! A26   A(6,10,8)             121.4753         -DE/DX =    0.0                 !
 ! A27   A(6,10,12)            126.5667         -DE/DX =    0.0                 !
 ! A28   A(8,10,12)            111.9579         -DE/DX =    0.0                 !
 ! A29   A(6,11,19)            109.6283         -DE/DX =    0.0                 !
 ! A30   A(6,11,20)            109.6255         -DE/DX =    0.0                 !
 ! A31   A(6,11,21)            106.6336         -DE/DX =    0.0                 !
 ! A32   A(19,11,20)           109.7619         -DE/DX =    0.0                 !
 ! A33   A(19,11,21)           110.5693         -DE/DX =    0.0                 !
 ! A34   A(20,11,21)           110.5692         -DE/DX =    0.0                 !
 ! A35   A(10,12,14)           104.0586         -DE/DX =    0.0                 !
 ! A36   A(9,13,22)            109.8161         -DE/DX =    0.0                 !
 ! A37   A(9,13,23)            108.5738         -DE/DX =    0.0                 !
 ! A38   A(9,13,24)            110.0007         -DE/DX =    0.0                 !
 ! A39   A(22,13,23)           109.6196         -DE/DX =    0.0                 !
 ! A40   A(22,13,24)           109.1254         -DE/DX =    0.0                 !
 ! A41   A(23,13,24)           109.6932         -DE/DX =    0.0                 !
 ! A42   A(9,14,12)            112.535          -DE/DX =    0.0                 !
 ! A43   A(9,14,25)            123.0734         -DE/DX =    0.0                 !
 ! A44   A(12,14,25)           124.3915         -DE/DX =    0.0                 !
 ! D1    D(3,1,2,5)           -179.9721         -DE/DX =    0.0                 !
 ! D2    D(3,1,2,6)              0.0062         -DE/DX =    0.0                 !
 ! D3    D(4,1,2,5)             -0.0313         -DE/DX =    0.0                 !
 ! D4    D(4,1,2,6)            179.947          -DE/DX =    0.0                 !
 ! D5    D(2,1,3,7)            179.9102         -DE/DX =    0.0                 !
 ! D6    D(2,1,3,8)             -0.0643         -DE/DX =    0.0                 !
 ! D7    D(4,1,3,7)             -0.0324         -DE/DX =    0.0                 !
 ! D8    D(4,1,3,8)            179.9931         -DE/DX =    0.0                 !
 ! D9    D(2,1,4,15)          -179.9933         -DE/DX =    0.0                 !
 ! D10   D(2,1,4,16)            62.3055         -DE/DX =    0.0                 !
 ! D11   D(2,1,4,17)           -62.2906         -DE/DX =    0.0                 !
 ! D12   D(3,1,4,15)            -0.0482         -DE/DX =    0.0                 !
 ! D13   D(3,1,4,16)          -117.7494         -DE/DX =    0.0                 !
 ! D14   D(3,1,4,17)           117.6545         -DE/DX =    0.0                 !
 ! D15   D(1,2,5,18)             0.0018         -DE/DX =    0.0                 !
 ! D16   D(6,2,5,18)           180.0218         -DE/DX =    0.0                 !
 ! D17   D(1,2,6,10)             0.0069         -DE/DX =    0.0                 !
 ! D18   D(1,2,6,11)          -179.9914         -DE/DX =    0.0                 !
 ! D19   D(5,2,6,10)           179.9866         -DE/DX =    0.0                 !
 ! D20   D(5,2,6,11)            -0.0117         -DE/DX =    0.0                 !
 ! D21   D(1,3,8,9)            179.8368         -DE/DX =    0.0                 !
 ! D22   D(1,3,8,10)             0.1168         -DE/DX =    0.0                 !
 ! D23   D(7,3,8,9)             -0.1348         -DE/DX =    0.0                 !
 ! D24   D(7,3,8,10)          -179.8547         -DE/DX =    0.0                 !
 ! D25   D(2,6,10,8)             0.046          -DE/DX =    0.0                 !
 ! D26   D(2,6,10,12)         -179.8405         -DE/DX =    0.0                 !
 ! D27   D(11,6,10,8)         -179.9557         -DE/DX =    0.0                 !
 ! D28   D(11,6,10,12)           0.1578         -DE/DX =    0.0                 !
 ! D29   D(2,6,11,19)           60.1862         -DE/DX =    0.0                 !
 ! D30   D(2,6,11,20)          -60.3635         -DE/DX =    0.0                 !
 ! D31   D(2,6,11,21)          179.9122         -DE/DX =    0.0                 !
 ! D32   D(10,6,11,19)        -119.8121         -DE/DX =    0.0                 !
 ! D33   D(10,6,11,20)         119.6383         -DE/DX =    0.0                 !
 ! D34   D(10,6,11,21)          -0.0861         -DE/DX =    0.0                 !
 ! D35   D(3,8,9,13)             0.6998         -DE/DX =    0.0                 !
 ! D36   D(3,8,9,14)          -179.7754         -DE/DX =    0.0                 !
 ! D37   D(10,8,9,13)         -179.5421         -DE/DX =    0.0                 !
 ! D38   D(10,8,9,14)           -0.0173         -DE/DX =    0.0                 !
 ! D39   D(3,8,10,6)            -0.1164         -DE/DX =    0.0                 !
 ! D40   D(3,8,10,12)          179.7853         -DE/DX =    0.0                 !
 ! D41   D(9,8,10,6)          -179.8992         -DE/DX =    0.0                 !
 ! D42   D(9,8,10,12)            0.0025         -DE/DX =    0.0                 !
 ! D43   D(8,9,13,22)          -55.3352         -DE/DX =    0.0                 !
 ! D44   D(8,9,13,23)         -175.1767         -DE/DX =    0.0                 !
 ! D45   D(8,9,13,24)           64.7819         -DE/DX =    0.0                 !
 ! D46   D(14,9,13,22)         125.2391         -DE/DX =    0.0                 !
 ! D47   D(14,9,13,23)           5.3975         -DE/DX =    0.0                 !
 ! D48   D(14,9,13,24)        -114.6439         -DE/DX =    0.0                 !
 ! D49   D(8,9,14,12)            0.0274         -DE/DX =    0.0                 !
 ! D50   D(8,9,14,25)          179.9856         -DE/DX =    0.0                 !
 ! D51   D(13,9,14,12)         179.5438         -DE/DX =    0.0                 !
 ! D52   D(13,9,14,25)          -0.4981         -DE/DX =    0.0                 !
 ! D53   D(6,10,12,14)         179.9091         -DE/DX =    0.0                 !
 ! D54   D(8,10,12,14)           0.0134         -DE/DX =    0.0                 !
 ! D55   D(10,12,14,9)          -0.0252         -DE/DX =    0.0                 !
 ! D56   D(10,12,14,25)       -179.9827         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad


 Test job not archived.
 1|1|UNPC-IBA-100-231|Freq|RM062X|SDD|C8H11N4O2(1+)|UB-USER|28-Sep-2023
 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RM062X/SDD Fr
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 0.5966294827|N,-0.6297935701,-1.1634883752,-0.4563017479|O,-0.73372699
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 1.0060853638,-0.2591832455|C,2.4457660834,2.4493494571,0.8563362088|C,
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 ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY,
 AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM
 A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE
 ITS TRIUMPHS IN PHYSICS AND CHEMISTRY.
   -- HERMANN MINKOWSKI, 1905
 Job cpu time:  0 days  0 hours 32 minutes 27.0 seconds.
 File lengths (MBytes):  RWF=    102 Int=      0 D2E=      0 Chk=      3 Scr=      1
 Normal termination of Gaussian 09 at Thu Sep 28 10:44:57 2023.
