AMBER General Force Field for organic molecules (Version 1.7, Nov 2013)
atom_name  Mass                      definition
c  12.01         0.616               Sp2 C carbonyl group 
c1 12.01         0.360               Sp C
c2 12.01         0.360               Sp2 C  
c3 12.01         0.878               Sp3 C
ca 12.01         0.360               Sp2 C in pure aromatic systems
cp 12.01         0.360               Head Sp2 C that connect two rings in biphenyl sys. 
cq 12.01         0.360               Head Sp2 C that connect two rings in biphenyl sys. identical to cp 
cc 12.01         0.360               Sp2 carbons in non-pure aromatic systems
cd 12.01         0.360               Sp2 carbons in non-pure aromatic systems, identical to cc
ce 12.01         0.360               Inner Sp2 carbons in conjugated systems
cf 12.01         0.360               Inner Sp2 carbons in conjugated systems, identical to ce
cg 12.01         0.360               Inner Sp carbons in conjugated systems
ch 12.01         0.360               Inner Sp carbons in conjugated systems, identical to cg
cx 12.01         0.360               Sp3 carbons in triangle systems
cy 12.01         0.360               Sp3 carbons in square systems
cu 12.01         0.360               Sp2 carbons in triangle systems
cv 12.01         0.360               Sp2 carbons in square systems
cz 12.01         0.360               Sp2 carbon in guanidine group
h1 1.008         0.135               H bonded to aliphatic carbon with 1 electrwd. group  
h2 1.008         0.135               H bonded to aliphatic carbon with 2 electrwd. group 
h3 1.008         0.135               H bonded to aliphatic carbon with 3 electrwd. group 
h4 1.008         0.135               H bonded to non-sp3 carbon with 1 electrwd. group 
h5 1.008         0.135               H bonded to non-sp3 carbon with 2 electrwd. group 
ha 1.008         0.135               H bonded to aromatic carbon  
hc 1.008         0.135               H bonded to aliphatic carbon without electrwd. group 
hn 1.008         0.161               H bonded to nitrogen atoms
ho 1.008         0.135               Hydroxyl group
hp 1.008         0.135               H bonded to phosphate 
hs 1.008         0.135               Hydrogen bonded to sulphur 
hw 1.008         0.135               Hydrogen in water 
hx 1.008         0.135               H bonded to C next to positively charged group  
f  19.00         0.320               Fluorine
cl 35.45         1.910               Chlorine 
br 79.90         2.880               Bromine 
i  126.9         4.690               Iodine
mg 24.305        0.120               magnesium
zn 65.4          0.00                zinc
cu 63.55         0.00                copper
ni 58.69         0.00                nickel
co 58.93         0.00                cobalt
fe 55.85         0.00                iron
ca 40.08         0.00                calcium
n  14.01         0.530               Sp2 nitrogen in amide groups
n1 14.01         0.530               Sp N  
n2 14.01         0.530               aliphatic Sp2 N with two connected atoms 
n3 14.01         0.530               Sp3 N with three connected atoms
n4 14.01         0.530               Sp3 N with four connected atoms 
na 14.01         0.530               Sp2 N with three connected atoms 
nb 14.01         0.530               Sp2 N in pure aromatic systems 
nc 14.01         0.530               Sp2 N in non-pure aromatic systems
nd 14.01         0.530               Sp2 N in non-pure aromatic systems, identical to nc
ne 14.01         0.530               Inner Sp2 N in conjugated systems
nf 14.01         0.530               Inner Sp2 N in conjugated systems, identical to ne
nh 14.01         0.530               Amine N connected one or more aromatic rings 
no 14.01         0.530               Nitro N  
o  16.00         0.434               Oxygen with one connected atom
oh 16.00         0.465               Oxygen in hydroxyl group
os 16.00         0.465               Ether and ester oxygen
ow 16.00         0.465               Oxygen in water 
p2 30.97         1.538               Phosphate with two connected atoms 
p3 30.97         1.538               Phosphate with three connected atoms, such as PH3
p4 30.97         1.538               Phosphate with three connected atoms, such as O=P(CH3)2
p5 30.97         1.538               Phosphate with four connected atoms, such as O=P(OH)3
pb 30.97         1.538               Sp2 P in pure aromatic systems 
pc 30.97         1.538               Sp2 P in non-pure aromatic systems
pd 30.97         1.538               Sp2 P in non-pure aromatic systems, identical to pc
pe 30.97         1.538               Inner Sp2 P in conjugated systems
pf 30.97         1.538               Inner Sp2 P in conjugated systems, identical to pe
px 30.97         1.538               Special p4 in conjugated systems
py 30.97         1.538               Special p5 in conjugated systems
s  32.06         2.900               S with one connected atom 
s2 32.06         2.900               S with two connected atom, involved at least one double bond  
s4 32.06         2.900               S with three connected atoms 
s6 32.06         2.900               S with four connected atoms 
sh 32.06         2.900               Sp3 S connected with hydrogen 
ss 32.06         2.900               Sp3 S in thio-ester and thio-ether
sx 32.06         2.900               Special s4 in conjugated systems
sy 32.06         2.900               Special s6 in conjugated systems

hn  ho  hs  n   na  nc  nd  ne  nf  n2  n3  n4  o   oh  os  ow  sh  ss

bond_type  Kbond rbond			ref
ow-hw  553.0    0.9572       TIP3P_Water   1	
hw-hw  553.0    1.5136       TIP3P_Water   1	
br-br  123.2    2.5420       SOURCE1       4	0.0000
br-c1  352.7    1.7870       SOURCE2       4	0.0024
br-c2  278.7    1.8830       SOURCE1      31	0.0000
br-c   240.3    1.9460       SOURCE2       2	0.0285
br-c3  229.5    1.9660       SOURCE1     100	0.0000
br-ca  269.6    1.8970       SOURCE1     127	0.0058
br-cc  277.6    1.8847       SOURCE4      39	0.0068
br-cx  261.4    1.9100       SOURCE1       8	0.0000
br-i   142.4    2.6710       SOURCE1       2	0.0245
br-n1  330.4    1.8600       SOUECE3       1	
br-n2  219.0    2.0380       SOURCE3       5	0.1082
br-n   320.2    1.8730       SOURCE3       4	0.0046
br-n3  265.9    1.9520       SOURCE3       2	0.0000
br-n4  282.4    1.9260       SOURCE3       3	0.0013
br-na  237.3    2.0020       SOURCE3       7	0.2156
br-nh  270.9    1.9440       SOURCE3       1	0.0000
br-no  191.0    2.1010       SOURCE3       1	0.0000
br-o   278.9    1.8000       SOUECE3       1	
br-oh  237.2    1.8660       SOURCE3       1	0.0000
br-os  225.6    1.8870       SOURCE3       2	0.0000
br-p2  174.3    2.2100       SOURCE3       9	0.0510
br-p3  167.0    2.2310       SOURCE3       3	0.0101
br-p4  188.8    2.1710       SOUECE3       1	
br-p5  179.3    2.1960       SOURCE3       3	0.0099
br-s   170.6    2.2200       SOUECE3       1	
br-s4  134.3    2.3410       SOURCE3       1	0.0000
br-s6  172.7    2.2140       SOURCE3       3	0.0443
br-sh  174.4    2.2090       SOURCE3       1	0.0000
br-ss  176.6    2.2030       SOURCE3       3	0.0035
c1-c1  986.2    1.1810       SOURCE1     265	0.0031
c1-c2  625.0    1.3070       SOURCE1      18	0.0000
c1-c3  368.3    1.4700       SOURCE1     215	0.0017
c1-ca  404.1    1.4400       SOUECE3       1	
c1-ce  607.4    1.3153       SOURCE4       6	0.0086
c1-cg  845.8    1.2220       SOURCE3      22	0.0101
c1-ch  845.8    1.2220       SOURCE3      22	same_as_c1-cg
c1-cl  419.7    1.6310       SOURCE2       6	0.0050
c1-cx  399.1    1.4440       SOURCE1      38	0.0000
c1-f   469.4    1.2700       SOURCE2       2	0.0085
c1-ha  375.9    1.0660       SOURCE3      63	0.0035
c1-hc  385.6    1.0600       SOUECE3       1	
c1-i   318.8    1.9890       SOURCE2       4	0.0032
c1-n1 1014.5    1.1380       SOURCE1     170	0.0055
c1-n2  769.8    1.2100       SOURCE3       5	0.0115
c1-n3  409.8    1.3920       SOURCE2       1	0.0000
c1-n4  378.2    1.4170       SOURCE3       3	0.0032
c1-n   503.0    1.3300       SOUECE3       1	
c1-na  452.0    1.3620       SOURCE3       8	0.0034
c1-ne  803.3    1.1986       SOURCE4      10	0.0088
c1-nf  803.3    1.1986       SOURCE4      10	same_as_c1-ne
c1-nh  485.0    1.3408       SOURCE4      11	0.0037
c1-no  393.0    1.4050       SOURCE3       3	0.0005
c1-o   777.0    1.1660       SOURCE2       9	0.0052
c1-oh  435.6    1.3260       SOURCE3       1	0.0000
c1-os  437.1    1.3250       SOURCE3       3	0.0148
c1-p2  289.3    1.7700       SOUECE3       1	
c1-p3  275.1    1.7900       SOUECE3       1	
c1-p4  275.1    1.7900       SOUECE3       1	
c1-p5  302.2    1.7530       SOURCE3       2	0.0000
c1-s2  410.0    1.5950       SOURCE3       1	0.0000
c1-s   371.8    1.6300       SOURCE1      14	0.0000
c1-s4  272.9    1.7460       SOURCE3       2	0.0000
c1-s6  290.4    1.7220       SOURCE3       2	0.0000
c1-sh  324.5    1.6800       SOUECE3       1	
c1-ss  325.4    1.6790       SOURCE1      10	0.0000
c2-c2  589.7    1.3240       SOURCE1     974	0.0096
c2-c3  328.3    1.5080       SOURCE1    2536	0.0021
c2-ca  357.2    1.4800       SOUECE3       1	
c2-cc  522.6    1.3600       SOURCE1     771	0.0185
c2-cd  522.6    1.3600       SOURCE1     771	0.0185
c2-ce  560.5    1.3390       SOURCE3      62	0.0128
c2-cf  560.5    1.3390       SOURCE3      62	same_as_c2-ce
c2-cl  328.8    1.7220       SOURCE1     163	0.0098
c2-cu  573.9    1.3320       SOURCE2       1	0.0000
c2-cx  353.3    1.4836       SOURCE4      26	0.0064
c2-cy  331.7    1.5046       SOURCE4       9	0.0053
c2-f   368.7    1.3400       SOURCE1      34	0.0000
c2-h4  348.6    1.0840       SOURCE3      40	0.0058
c2-h5  338.0    1.0915       SOURCE4      42	0.0017
c2-ha  344.3    1.0870       SOURCE3     797	0.0046
c2-hc  344.3    1.0870       SOURCE3     789	0.0046
c2-hx  350.1    1.0830       SOURCE3       3	0.0008
c2-i   223.2    2.1530       SOURCE3       2	0.0000
c2-n1  546.0    1.3060       SOURCE3       4	0.0161
c2-n2  581.1    1.2880       SOURCE1     103	0.0100
c2-n3  486.3    1.3400       SOUECE3       1	
c2-n   390.5    1.4070       SOURCE3       9	0.0124
c2-n4  309.1    1.4820       SOURCE3       5	0.0064
c2-na  411.1    1.3910       SOURCE3      31	0.0289
c2-nc  533.0    1.3130       SOURCE1      99	0.0095
c2-nd  533.0    1.3130       SOURCE1      99	same_as_c2-nc
c2-ne  597.7    1.2800       SOURCE3      37	0.0110
c2-nf  597.7    1.2800       SOURCE3      37	same_as_c2-ne
c2-nh  462.6    1.3550       SOURCE3      38	0.0413
c2-no  345.6    1.4457       SOURCE4       7	0.0087
c2-o   623.6    1.2244       SOURCE4      15	0.0036
c2-oh  425.4    1.3330       SOURCE1      53	0.0000
c2-os  392.6    1.3570       SOURCE1     315	0.0097
c2-p2  375.9    1.6700       SOURCE3      62	0.0147
c2-p3  246.6    1.8340       SOURCE3       5	0.0042
c2-p4  254.0    1.8220       SOUECE3       1	
c2-p5  228.2    1.8658       SOURCE4       5	0.0025
c2-pe  355.3    1.6910       SOURCE3      52	0.0542
c2-pf  355.3    1.6910       SOURCE3      52	same_as_c2-pe
c2-s2  393.1    1.6100       SOURCE2       1	0.0000
c2-s   281.5    1.7340       SOURCE3       4	0.0034
c2-s4  263.2    1.7600       SOUECE3       1	
c2-s6  263.2    1.7600       SOUECE3       1	
c2-sh  252.0    1.7771       SOURCE4       5	0.0037
c2-ss  280.0    1.7360       SOURCE1     209	0.0155
c3-c3  303.1    1.5350       SOURCE1   14664	0.0048
c3-ca  323.5    1.5130       SOURCE1    1813	0.0000
c3-cc  337.3    1.4990       SOURCE3      50	0.0096
c3-cd  337.3    1.4990       SOURCE3      50	0.0096
c3-ce  331.3    1.5050       SOURCE3       9	0.0024
c3-cf  331.3    1.5050       SOURCE3       9	same_as_c3-ce
c3-cl  279.0    1.7860       SOURCE1     267	0.0194
c3-cu  359.4    1.4780       SOURCE1       7	0.0000
c3-cv  347.6    1.4890       SOURCE1      11	0.0000
c3-cx  322.5    1.5140       SOURCE1     712	0.0045
c3-cy  308.5    1.5290       SOURCE1     376	0.0000
c3-f   363.8    1.3440       SOURCE1     617	0.0281
c3-h1  335.9    1.0930       SOURCE3    2175	0.0082
c3-h2  326.4    1.1000       SOURCE3      66	0.0280
c3-h3  333.4    1.0948       SOURCE4      25	0.0026
c3-hc  337.3    1.0920       SOURCE3    2815	0.0059
c3-hx  338.7    1.0910       SOURCE3     146	0.0066
c3-i   219.1    2.1620       SOURCE1      15	0.0000
c3-n1  325.1    1.4700       SOURCE3       0	
c3-n2  313.8    1.4770       SOURCE1     129	0.0138
c3-n   330.6    1.4600       SOURCE1     187	0.0079
c3-n3  320.6    1.4700       SOURCE1    1678	0.0017
c3-n4  293.6    1.4990       SOURCE1    1370	0.0000
c3-na  334.7    1.4560       SOURCE3      23	0.0119
c3-nc  334.7    1.4560       SOURCE3       9	0.0109
c3-nd  334.7    1.4560       SOURCE3       9	same_as_c3-nc
c3-nh  332.7    1.4580       SOURCE3      27	0.0085
c3-no  265.4    1.5330       SOURCE1      83	0.0212
c3-o   449.9    1.3165       SOURCE4       8	0.0193
c3-oh  314.1    1.4260       SOURCE1     914	0.0129
c3-os  301.5    1.4390       SOURCE1    3123	0.0126
c3-p2  234.3    1.8550       SOURCE3       9	0.0125
c3-p3  240.6    1.8440       SOURCE3     109	0.0107
c3-p4  247.2    1.8330       SOURCE3      29	0.0138
c3-p5  259.7    1.8130       SOURCE1      84	0.0000
c3-px  252.7    1.8240       SOURCE3      28	0.0098
c3-py  259.7    1.8130       SOURCE3      13	0.0163
c3-s   212.9    1.8450       SOURCE3       4	0.0185
c3-s4  233.8    1.8070       SOURCE1     139	0.0023
c3-s6  254.0    1.7740       SOURCE1     118	0.0103
c3-sh  225.3    1.8220       SOURCE3      12	0.0051
c3-ss  225.8    1.8210       SOURCE1     358	0.0075
c3-sx  232.6    1.8090       SOURCE3      30	0.0067
c3-sy  248.9    1.7820       SOURCE3      31	0.0039
ca-ca  478.4    1.3870       SOURCE1    6228	0.0147
ca-cc  411.7    1.4340       SOURCE1      80	0.0000
ca-cd  411.7    1.4340       SOURCE1      80	0.0000
ca-ce  366.0    1.4720       SOURCE1      71	0.0030
ca-cf  366.0    1.4720       SOURCE1      71	0.0030
ca-cg  406.6    1.4380       SOURCE1      71	0.0045
ca-ch  406.6    1.4380       SOURCE1      71	0.0045
ca-cl  322.8    1.7290       SOURCE1     704	0.0095
ca-cp  461.8    1.3980          CORR      28
ca-cq  461.8    1.3980          CORR      28
ca-cx  350.8    1.4860       SOURCE1      98	0.0118
ca-cy  323.0    1.5135       SOURCE4       8	0.0043
ca-f   363.8    1.3440       SOURCE1     205	0.0089
ca-h4  342.9    1.0880       SOURCE3      57	0.0026
ca-h5  347.2    1.0850       SOURCE3      15	0.0048
ca-ha  344.3    1.0870       SOURCE3    1496	0.0045
ca-i   252.4    2.0950       SOURCE1      51	0.0000
ca-n1  398.1    1.4000       SOURCE3       0	
ca-n2  551.6    1.3030       SOURCE4       7	0.0058
ca-n   372.3    1.4220       SOURCE3       9	0.0098
ca-n4  325.6    1.4650       SOURCE1      23	0.0000
ca-na  470.3    1.3500       SOURCE1     150	0.0103
ca-nb  483.1    1.3420       SOURCE3     104	0.0076
ca-nc  492.9    1.3360       SOURCE1    1826	0.0020
ca-nd  492.9    1.3360       SOURCE1    1826	0.0020
ca-ne  361.8    1.4310       SOURCE1      52	0.0000
ca-nf  361.8    1.4310       SOURCE1      52	0.0000
ca-nh  449.0    1.3640       SOURCE1     137	0.0085
ca-no  322.6    1.4680       SOURCE1     556	0.0000
ca-o   610.0    1.2304       SOURCE4       5	0.0026
ca-oh  386.1    1.3620       SOURCE1     551	0.0000
ca-os  372.4    1.3730       SOURCE1    1092	0.0071
ca-p2  243.0    1.8400       SOUECE3       1	
ca-p3  252.7    1.8240       SOURCE1     145	0.0187
ca-p4  264.3    1.8060       SOUECE3       1	
ca-p5  271.6    1.7950       SOURCE1     571	0.0028
ca-pe  249.6    1.8290       SOURCE3      10	0.0042
ca-pf  249.6    1.8290       SOURCE3      10	0.0042
ca-px  252.1    1.8250       SOURCE3       5	0.0168
ca-py  268.3    1.7999       SOURCE4       5	0.0072
ca-s   277.9    1.7390       SOURCE3       2	0.0000
ca-s4  245.2    1.7880       SOURCE1      51	0.0048
ca-s6  263.9    1.7590       SOURCE1     229	0.0036
ca-sh  251.3    1.7783       SOURCE4      12	0.0041
ca-ss  256.6    1.7700       SOURCE1     297	0.0041
ca-sx  223.5    1.8252       SOURCE4      24	0.0032
ca-sy  247.7    1.7840       SOURCE3      13	0.0094
c -c1  379.8    1.4600       SOUECE3       1	
c -c2  449.9    1.4060       SOURCE3       2	0.0370
c -c   290.1    1.5500       SOURCE1      31	0.0100
c -c3  328.3    1.5080       SOURCE1    2949	0.0060
c -ca  349.7    1.4870       SOURCE1     480	0.0055
c -cc  377.4    1.4620       SOURCE3     132	0.0210
cc-cc  418.3    1.4290       SOURCE1     740	0.0069
cc-cd  504.0    1.3710       SOURCE3     523	0.0217
cc-ce  387.9    1.4532          CORR     249
cc-cf  511.3    1.3666          CORR      70
cc-cg  420.9    1.4270       SOURCE1     560	0.0000
cc-ch  420.9    1.4270       SOURCE1     560	0.0000
cc-cl  317.1    1.7359          CORR      66
cc-cx  366.6    1.4715          CORR      24
c -cd  377.4    1.4620       SOURCE3     132	0.0210
c -ce  363.8    1.4740       SOURCE1     601	0.0105
c -cf  363.8    1.4740       SOURCE1     601	0.0105
cc-f   368.6    1.3401       SOURCE4      24	0.0034
c -cg  389.3    1.4520       SOURCE3       2	0.0000
c -ch  389.3    1.4520       SOURCE3       2	same_as_c-cg
cc-h4  350.1    1.0830       SOURCE3     599	0.0037
cc-h5  356.0    1.0790       SOURCE3      40	0.0051
cc-ha  347.2    1.0850       SOURCE3     740	0.0039
c -cl  293.5    1.7660       SOURCE3       6	0.0250
cc-n2  573.8    1.2917          CORR      81
cc-n   426.0    1.3800       SOURCE3      56	0.0109
cc-n4  299.0    1.4930       SOURCE4       7	0.0148
cc-na  438.8    1.3710       SOURCE3     440	0.0144
cc-nc  431.6    1.3760       SOURCE1      88	0.0000
cc-nd  494.6    1.3350       SOURCE3     203	0.0239
cc-ne  427.4    1.3790       SOURCE4      30	0.0126
cc-nf  565.4    1.2960          CORR      23
cc-nh  449.0    1.3640       SOURCE3       6	0.0040
cc-no  367.4    1.4262       SOURCE4     133	0.0061
cc-oh  408.5    1.3451          CORR     121
cc-os  376.1    1.3700       SOURCE3      86	0.0192
cc-pd  318.2    1.7330       SOURCE3      84	0.0161
cc-sh  257.9    1.7681       SOURCE4       8	0.0027
cc-ss  279.3    1.7370       SOURCE3      52	0.0194
cc-sx  231.3    1.8113       SOURCE4      16	0.0050
cc-sy  248.1    1.7834          CORR      55
c -cu  441.4    1.4120       SOURCE2       1	0.0000
c -cx  350.8    1.4860       SOURCE1     105	0.0000
c -cy  308.5    1.5290       SOURCE1      18	0.0000
cd-cd  418.3    1.4290       SOURCE1     740	0.0069
cd-ce  511.3    1.3666          CORR      70
cd-cf  387.9    1.4532          CORR     249
cd-cg  420.9    1.4270       SOURCE1     560	0.0000
cd-ch  420.9    1.4270       SOURCE1     560	0.0000
cd-cl  317.1    1.7359          CORR      66
cd-cx  366.6    1.4715          CORR      24
cd-cy  330.9    1.5054       SOURCE4      10	0.0008
cd-h4  350.1    1.0830       SOURCE3     599	0.0037
cd-h5  356.0    1.0790       SOURCE3      40	0.0051
cd-ha  347.2    1.0850       SOURCE3     740	0.0039
cd-n2  573.8    1.2917          CORR      81
cd-n   426.0    1.3800       SOURCE3      56	0.0109
cd-na  438.8    1.3710       SOURCE3     440	0.0144
cd-nc  494.6    1.3350       SOURCE3     203	0.0239
cd-nd  431.6    1.3760       SOURCE1      88	0.0000
cd-ne  565.4    1.2960          CORR      23
cd-nh  449.0    1.3640       SOURCE3       6	0.0040
cd-oh  408.5    1.3451          CORR     121
cd-os  376.1    1.3700       SOURCE3      86	0.0192
cd-pc  318.2    1.7330       SOURCE3      84	same_as_cc-pd
cd-ss  279.3    1.7370       SOURCE3      52	0.0194
cd-sy  248.1    1.7834          CORR      55
ce-ce  390.5    1.4510       SOURCE1      66	0.0060
ce-cf  562.4    1.3380       SOURCE1     543	0.0045
ce-cg  415.6    1.4310       SOURCE1      22	0.0000
ce-ch  415.6    1.4310       SOURCE1      22	0.0000
ce-cl  292.6    1.7671       SOURCE4      24	0.0062
ce-cx  337.0    1.4993       SOURCE4       5	0.0066
ce-cy  323.0    1.5135       SOURCE4      17	0.0024
ce-h4  337.4    1.0919          CORR     144
ce-ha  341.5    1.0890       SOURCE3      55	0.0056
ce-n1  536.1    1.3113          CORR      13
ce-n2  599.8    1.2790       SOURCE1      75	0.0000
ce-n   368.9    1.4249          CORR     136
ce-na  373.8    1.4207       SOURCE4       5	0.0051
ce-ne  381.8    1.4140       SOURCE3       7	0.0103
ce-nf  574.0    1.2916          CORR      42
ce-nh  412.3    1.3901          CORR     168
ce-oh  402.9    1.3493          CORR      37
ce-os  372.8    1.3727          CORR      45
ce-p2  259.1    1.8140       SOUECE3       1	
ce-pe  256.5    1.8180       SOURCE3       8	0.0108
ce-px  254.6    1.8210       SOURCE3       6	0.0046
ce-py  272.3    1.7940       SOURCE3       5	0.0045
ce-s   324.5    1.6800       SOUECE3       1	
ce-ss  243.6    1.7906       SOURCE4      10	0.0064
ce-sx  239.7    1.7970       SOURCE3       5	0.0082
ce-sy  248.9    1.7820       SOURCE3       5	0.0114
c -f   387.9    1.3250       SOURCE2       6	0.0147
cf-cf  390.5    1.4510       SOURCE1      66	0.0060
cf-cg  415.6    1.4310       SOURCE1      22	0.0000
cf-ch  415.6    1.4310       SOURCE1      22	0.0000
cf-h4  337.4    1.0919          CORR     144
cf-ha  341.5    1.0890       SOURCE3      55	0.0056
cf-n1  536.1    1.3113          CORR      13
cf-n2  599.8    1.2790       SOURCE1      75	same_as_ce-n2
cf-n   368.9    1.4249          CORR     136
cf-ne  574.0    1.2916          CORR      42
cf-nf  381.8    1.4140       SOURCE3       7	same_as_ce-ne
cf-nh  412.3    1.3901          CORR     168
cf-oh  402.9    1.3493          CORR      37
cf-os  372.8    1.3727          CORR      45
cf-p2  259.1    1.8140       SOUECE3       1	same_as_ce-p2
cf-pf  256.5    1.8180       SOURCE3       8	same_as_ce-pe
cf-px  254.6    1.8210       SOURCE3       6	same_as_ce-px
cf-py  272.3    1.7940       SOURCE3       5	same_as_ce-py
cf-s   324.5    1.6800       SOUECE3       1	same_as_ce-s
cf-sx  239.7    1.7970       SOURCE3       5	same_as_ce-sx
cf-sy  248.9    1.7820       SOURCE3       5	same_as_ce-sy
cg-cg  494.2    1.3770       SOURCE1      42	0.0000
cg-ch  949.5    1.1910       SOURCE1      80	0.0015
cg-n1  994.7    1.1430       SOURCE1     316	0.0018
cg-ne  509.5    1.3262       SOURCE4      17	0.0009
cg-pe  429.8    1.6210       SOURCE3      11	0.2008
c -h4  310.5    1.1123       SOURCE4     125	0.0023
c -h5  319.4    1.1053       SOURCE4      42	0.0028
c -ha  325.1    1.1010       SOURCE3      53	0.0102
ch-ch  494.2    1.3770       SOURCE1      42	0.0000
ch-n1  994.7    1.1430       SOURCE1     316	0.0018
ch-nf  509.5    1.3262       SOURCE4      17	same_as_cg-ne
ch-pf  429.8    1.6210       SOURCE3      11	same_as_cg-pe
c -i   198.9    2.2090       SOURCE3       4	0.0365
cl-cl  143.3    2.2670       SOURCE1       2	0.0395
cl-cx  301.8    1.7550       SOURCE1      64	0.0000
cl-cy  292.0    1.7680       SOURCE2       2	0.0070
cl-f   298.6    1.6480       SOURCE2       2	0.0500
cl-i   163.5    2.5500       SOURCE1       6	0.0893
cl-n1  431.6    1.6300       SOUECE3       1	
cl-n2  263.4    1.8190       SOURCE3       6	0.1020
cl-n3  290.4    1.7800       SOURCE4       5	0.0021
cl-n   344.2    1.7140       SOURCE4       5	0.0005
cl-n4  311.1    1.7530       SOURCE3       4	0.0098
cl-na  253.2    1.8350       SOURCE3       7	0.2083
cl-nh  303.2    1.7630       SOURCE3       1	0.0000
cl-no  250.1    1.8400       SOURCE2       1	0.0000
cl-o   557.6    1.4830       SOURCE3       4	0.0000
cl-oh  309.7    1.6900       SOURCE2       1	0.0000
cl-os  278.8    1.7300       SOURCE3       4	0.0000
cl-p2  217.5    2.0700       SOURCE3       6	0.0108
cl-p3  249.4    2.0080       SOURCE1     111	0.0000
cl-p4  249.4    2.0080       SOURCE1     111	0.0000
cl-p5  249.4    2.0080       SOURCE1     111	0.0000
cl-pb  255.6    1.9970       SOURCE1      46	0.0000
cl-s   208.7    2.0720       SOURCE1       6	0.0000
cl-s2  172.7    2.1610       SOURCE2       1	0.0000
cl-s4  208.7    2.0720       SOURCE1       6	0.0000
cl-s6  208.7    2.0720       SOURCE1       6	0.0000
cl-sh  208.7    2.0720       SOURCE1       6	0.0000
cl-ss  208.7    2.0720       SOURCE1       6	0.0000
cl-sx  208.7    2.0720       SOURCE1       6	0.0000
cl-sy  208.7    2.0720       SOURCE1       6	0.0000
c -n2  374.6    1.4200       SOUECE3       1	
c -n4  255.5    1.5460       SOURCE3       4	0.0388
c -n   478.2    1.3450       SOURCE1    1235	0.0215
c -nc  412.1    1.3906          CORR     124
c -nd  412.1    1.3906          CORR     124
c -ne  408.2    1.3932          CORR      52
c -nf  408.2    1.3932          CORR      52
c -no  260.1    1.5400       SOUECE3       1	
c -o   648.0    1.2140       SOURCE1    3682	0.0165
c -oh  466.4    1.3060       SOURCE1     271	0.0041
c -os  411.3    1.3430       SOURCE1    1044	0.0171
c -p2  210.3    1.9000       SOUECE3       1	
c -p3  219.0    1.8830       SOURCE3       6	0.0129
c -p4  220.6    1.8800       SOUECE3       1	
c -p5  219.8    1.8815       SOURCE4      11	0.0078
cp-cp  346.5    1.4900       SOURCE1     242	0.0010
cp-cq  419.3    1.4282       SOURCE4       7	0.0034
c -pe  204.9    1.9110       SOURCE3       3	0.0025
c -pf  204.9    1.9110       SOURCE3       3	same_as_c-pe
cp-na  420.5    1.3840       SOURCE4       7	0.0181
cp-nb  486.7    1.3398       SOURCE4      70	0.0062
c -px  208.3    1.9040       SOURCE3       1	0.0000
c -py  227.6    1.8670       SOURCE3       6	0.0199
cq-cq  346.5    1.4900       SOURCE1     242	0.0010
c -s   328.9    1.6750       SOURCE1     401	0.0128
c -s4  200.4    1.8700       SOUECE3       1	
c -s6  200.4    1.8700       SOUECE3       1	
c -sh  249.6    1.7810       SOURCE3       6	0.0171
c -ss  261.9    1.7620       SOURCE1      20	0.0000
c -sx  193.3    1.8850       SOURCE3       5	0.0088
c -sy  202.8    1.8650       SOURCE3       5	0.0085
cu-cu  653.7    1.2940       SOURCE1      10	0.0000
cu-cx  327.3    1.5090       SOURCE1      20	0.0000
cu-ha  353.0    1.0810       SOURCE2       3	0.0111
cv-cv  568.1    1.3350       SOURCE1      25	0.0000
cv-cy  323.5    1.5130       SOURCE1      50	0.0000
cv-ha  344.3    1.0870       SOURCE3       2	0.0000
cx-cv  328.3    1.5080       SOURCE1    2536	as
cx-cx  337.3    1.4990       SOURCE1    1204	0.0183
cx-cy  321.5    1.5150       SOURCE3       2	0.0000
cx-f   347.2    1.3580       SOURCE2       3	0.0050
cx-h1  344.3    1.0870       SOURCE3      10	0.0017
cx-h2  350.1    1.0830       SOURCE3       2	0.0000
cx-hc  345.8    1.0860       SOURCE3      44	0.0011
cx-hx  347.2    1.0850       SOURCE4       5	0.0002
cx-n2  309.1    1.4820       SOURCE3       2	0.0000
cx-n3  318.7    1.4720       SOURCE1     134	0.0000
cx-n   350.6    1.4411       SOURCE4      11	0.0092
cx-na  329.0    1.4616       SOURCE4      11	0.0016
cx-nh  336.7    1.4541       SOURCE4      83	0.0076
cx-oh  387.4    1.3610       SOURCE3       3	0.0018
cx-os  320.1    1.4200       SOURCE3       7	0.0222
cx-p3  227.6    1.8670       SOURCE2       1	0.0000
cx-s4  225.3    1.8220       SOURCE2       1	0.0000
cx-s6  283.7    1.7310       SOURCE2       1	0.0000
cx-ss  229.2    1.8150       SOURCE2       1	0.0000
cy-cy  286.8    1.5540       SOURCE1     742	0.0041
cy-f   355.5    1.3509       SOURCE4       8	0.0047
cy-h1  330.4    1.0970       SOURCE3      17	0.0058
cy-h2  335.8    1.0931       SOURCE4      80	0.0019
cy-hc  334.5    1.0940       SOURCE3      63	0.0014
cy-n   321.3    1.4693       SOURCE4     250	0.0102
cy-n3  307.2    1.4840       SOURCE1      21	0.0000
cy-oh  325.2    1.4150       SOURCE3       2	0.0000
cy-os  308.6    1.4316       SOURCE4      23	0.0136
cy-s6  209.6    1.8514       SOURCE4       9	0.0166
cy-ss  211.3    1.8481       SOURCE4      78	0.0080
cz-nh  487.8    1.3391       SOURCE4      32	0.0045
f -n1  375.7    1.4100       SOUECE3       1	
f -n2  337.5    1.4440       SOURCE3       5	0.0377
f -n3  380.6    1.4060       SOURCE1       9	0.0000
f -n   391.7    1.3970       SOURCE3       3	0.0112
f -n4  526.8    1.3080       SOURCE3       2	0.0000
f -na  374.5    1.4110       SOURCE3       7	0.0611
f -nh  357.1    1.4260       SOURCE3       3	0.0085
f -no  314.4    1.4670       SOURCE2       1	0.0000
f -o   442.2    1.3300       SOUECE3       1	
f -oh  305.4    1.4440       SOURCE3       1	0.0000
f -os  326.2    1.4230       SOURCE3       2	0.0000
f -p2  287.3    1.5360       SOURCE3       7	0.2054
f -p3  254.5    1.5780       SOURCE2       8	0.0103
f -p4  246.0    1.5900       SOUECE3       1	
f -p5  253.8    1.5790       SOURCE1      72	0.0000
f -s2  244.4    1.6430       SOURCE2       1	0.0000
f -s   233.3    1.6600       SOUECE3       1	
f -s4  282.4    1.5910       SOURCE2       4	0.0065
f -s6  312.1    1.5560       SOURCE2       5	0.0220
f -sh  240.4    1.6490       SOURCE3       1	0.0000
f -ss  250.5    1.6340       SOURCE3       3	0.0156
hn-n1  455.1    0.9860       SOURCE2       1	0.0000
hn-n2  375.5    1.0290       SOURCE3     108	0.0096
hn-n3  394.1    1.0180       SOURCE3     157	0.0086
hn-n   410.2    1.0090       SOURCE3     149	0.0098
hn-n4  369.0    1.0330       SOURCE3     264	0.0082
hn-na  406.6    1.0110       SOURCE3      46	0.0107
hn-nh  401.2    1.0140       SOURCE3     209	0.0091
hn-no  385.6    1.0230       SOURCE3       1	0.0000
ho-o   357.9    0.9810       SOURCE3       1	0.0000
ho-oh  369.6    0.9740       SOURCE3     367	0.0105
hp-p2  385.1    1.3360       SOURCE3      87	0.1706
hp-p3  303.1    1.4090       SOURCE3     101	0.0617
hp-p4  368.7    1.3490       SOURCE3      17	0.1577
hp-p5  305.0    1.4070       SOURCE3       7	0.0062
hs-s   286.4    1.3530       SOURCE3       1	0.0000
hs-s4  266.4    1.3750       SOURCE3       5	0.0004
hs-s6  280.8    1.3590       SOURCE3       5	0.0015
hs-sh  302.2    1.3370       SOURCE3      98	0.0486
i -i   109.2    2.9170       SOURCE1       1	0.0000
i -n1  302.1    2.0600       SOUECE3       1	
i -n2  182.6    2.3040       SOURCE3       6	0.1186
i -n   278.3    2.0980       SOURCE3       5	0.0156
i -n3  231.8    2.1850       SOURCE3       3	0.0437
i -n4  246.6    2.1550       SOURCE3       3	0.0168
i -na  260.5    2.1290       SOURCE3       8	0.1276
i -nh  249.2    2.1500       SOURCE3       1	0.0000
i -no  211.0    2.2310       SOURCE3       1	0.0000
i -o   323.8    1.9800       SOUECE3       1	
i -oh  247.9    2.1010       SOURCE3       2	0.0000
i -os  233.6    2.1290       SOURCE3       3	0.0146
i -p2  108.2    2.6430       SOURCE3       6	0.0297
i -p3  123.6    2.5660       SOURCE3       3	0.0016
i -p4  183.0    2.3520       SOURCE3       4	0.2600
i -p5  117.3    2.5960       SOURCE3       3	0.0143
i -s   175.1    2.4300       SOUECE3       1	
i -s4   82.8    2.8700       SOUECE3       1	
i -s6   82.8    2.8700       SOURCE3       1	0.0000
i -sh  138.5    2.5600       SOUECE3       1	
i -ss  135.9    2.5710       SOURCE3       3	0.0065
n1-n1 1221.7    1.1240       SOURCE1      19	0.0000
n1-n2  857.4    1.2160       SOURCE1      19	0.0000
n1-n3  535.7    1.3500       SOUECE3       1	
n1-n4  518.2    1.3600       SOUECE3       1	
n1-na  535.7    1.3500       SOUECE3       1	
n1-nc  857.4    1.2160       SOURCE1      38	0.0000
n1-nd  857.4    1.2160       SOURCE1      38	0.0000
n1-ne  751.9    1.2520       SOURCE2       1	0.0000
n1-nf  751.9    1.2520       SOURCE2       1	same_as_n1-ne
n1-nh  553.9    1.3400       SOUECE3       1	
n1-no  454.8    1.4000       SOUECE3       1	
n1-o   617.5    1.2770       SOURCE3       5	0.0438
n1-oh  569.8    1.3000       SOUECE3       1	
n1-os  550.5    1.3100       SOUECE3       1	
n1-p2  358.8    1.6780       SOURCE3       2	0.0282
n1-p3  376.7    1.6600       SOUECE3       1	
n1-p4  353.0    1.6800       SOURCE3       0	
n1-p5  482.7    1.5710       SOURCE1     132	0.0000
n1-s2  604.3    1.4490       SOURCE2       2	0.0010
n1-s   328.7    1.6590       SOURCE3       6	0.0789
n1-s4  336.8    1.6500       SOUECE3       1	
n1-s6  670.3    1.4160       SOURCE2       2	0.0000
n1-sh  376.1    1.6100       SOUECE3       1	
n1-ss  376.1    1.6100       SOUECE3       1	
n2-n2  702.7    1.2710       SOURCE3      27	0.0347
n2-n3  574.8    1.3290       SOURCE2       1	0.0000
n2-n4  200.8    1.6790       SOURCE3       7	0.3138
n2-na  503.9    1.3685       SOURCE4      18	0.0066
n2-nc  743.9    1.2550       SOURCE1      13	0.0000
n2-nd  743.9    1.2550       SOURCE1      13	same_as_n2_nc
n2-ne  685.5    1.2780       SOURCE3      30	0.0302
n2-nf  685.5    1.2780       SOURCE3      30	same_as_n2-ne
n2-nh  525.1    1.3560       SOURCE3      22	0.0300
n2-no  231.9    1.6260       SOURCE3       4	0.1933
n2-o   789.9    1.2090       SOURCE3      20	0.0344
n2-oh  416.2    1.3940       SOURCE1      67	0.0000
n2-os  400.5    1.4060       SOURCE3      10	0.0147
n2-p2  438.3    1.6050       SOURCE3      35	0.0737
n2-p3  286.5    1.7640       SOURCE3       7	0.0374
n2-p4  317.7    1.7240       SOUECE3       1	
n2-p5  445.8    1.5990       SOURCE1       7	0.0000
n2-pe  527.9    1.5400       SOURCE3      20	0.1392
n2-pf  527.9    1.5400       SOURCE3      20	same_as_n2-pe
n2-s2  499.0    1.5120       SOURCE2       1	0.0000
n2-s4  376.1    1.6100       SOUECE3       1	
n2-s   458.1    1.5410       SOURCE1      37	0.0000
n2-s6  444.6    1.5513       SOURCE4       5	0.0011
n2-sh  266.6    1.7380       SOURCE3       5	0.0511
n2-ss  331.4    1.6560       SOURCE1      36	0.0000
n3-n3  383.6    1.4540       SOURCE1      44	0.0000
n3-n4  434.9    1.4140       SOURCE1      13	0.0000
n3-na  426.7    1.4200       SOURCE1      68	0.0000
n3-nh  426.7    1.4200       SOURCE1      68	0.0000
n3-no  394.5    1.4450       SOURCE3       3	0.0208
n3-o   564.0    1.3030       SOURCE3       4	0.1217
n3-oh  413.5    1.3960       SOURCE1      28	0.0000
n3-os  359.6    1.4400       SOURCE1      34	0.0315
n3-p2  366.6    1.6700       SOUECE3       1	
n3-p3  312.8    1.7300       SOURCE1      40	0.0000
n3-p4  341.1    1.6970       SOURCE1      88	0.0000
n3-p5  373.6    1.6630       SOURCE1     501	0.0086
n3-py  338.1    1.7003       SOURCE4       6	0.0044
n3-s   232.3    1.7920       SOURCE3       3	0.0178
n3-s4  251.3    1.7610       SOURCE3       6	0.0766
n3-s6  353.8    1.6320       SOURCE1      99	0.0136
n3-sh  265.9    1.7390       SOURCE3       3	0.0154
n3-ss  277.9    1.7220       SOURCE3       5	0.0207
n3-sy  297.3    1.6964       SOURCE4     226	0.0081
n4-n4  349.9    1.4840       SOURCE3       4	0.0089
n4-na  407.0    1.4350       SOURCE3       9	0.0390
n4-nh  369.7    1.4660       SOURCE3       5	0.0108
n4-no  354.2    1.4800       SOUECE3       1	
n4-o   463.6    1.3610       SOURCE3       3	0.0041
n4-oh  408.2    1.4000       SOURCE3       3	0.0115
n4-os  381.8    1.4210       SOURCE3       5	0.0249
n4-p2  185.9    1.9420       SOURCE3      10	0.0643
n4-p3  215.1    1.8800       SOURCE3       5	0.0146
n4-p4  187.6    1.9380       SOURCE3       1	0.0000
n4-p5  242.9    1.8300       SOURCE3       5	0.0087
n4-py  204.2    1.9020       SOURCE3       4	0.0000
n4-s   210.3    1.8320       SOURCE3       3	0.0004
n4-s4  151.0    1.9720       SOURCE3       3	0.0198
n4-s6  172.7    1.9140       SOURCE3       5	0.0432
n4-sh  221.5    1.8110       SOURCE3       3	0.0027
n4-ss  221.0    1.8120       SOURCE3       5	0.0064
na-na  453.3    1.4010       SOURCE1      40	0.0000
na-nb  546.5    1.3440       SOURCE4       5	0.0070
na-nc  535.7    1.3500       SOURCE3     152	0.0180
na-nd  535.7    1.3500       SOURCE3     152	0.0180
na-nh  453.3    1.4010       SOURCE1      40	0.0000
na-no  401.9    1.4390       SOURCE3       9	0.0289
na-o   644.3    1.2650       SOURCE1      25	0.0347
na-oh  412.2    1.3970       SOURCE3       9	0.0217
na-os  355.2    1.4440       SOURCE3      45	0.0423
na-p2  297.8    1.7490       SOURCE3      11	0.0192
na-p3  288.0    1.7620       SOURCE3       8	0.0113
na-p4  492.4    1.5640       SOURCE3       5	0.2161
na-p5  325.3    1.7150       SOURCE3      11	0.0238
na-pc  311.1    1.7320       SOURCE3      81	0.0207
na-pd  311.1    1.7320       SOURCE3      81	same_as_na-pc
na-py  327.8    1.7120       SOURCE3       2	0.0000
na-s   248.7    1.7650       SOURCE3       8	0.0095
na-s4  231.7    1.7930       SOURCE3      10	0.0421
na-s6  274.3    1.7270       SOURCE3      10	0.0201
na-sh  278.6    1.7210       SOURCE3       9	0.0113
na-ss  270.1    1.7330       SOURCE3      38	0.0412
na-sy  274.3    1.7270       SOURCE3       1	
nb-nb  550.2    1.3420       SOURCE1      15	0.0314
nb-pb  461.1    1.5870       SOURCE1     162	0.0091
nc-nc  486.8    1.3790       SOURCE3       9	0.0164
nc-nd  602.9    1.3150       SOURCE3       9	0.0221
nc-os  414.9    1.3950       SOURCE1      46	0.0188
nc-ss  433.5    1.5600       SOURCE1      74	0.0000
nc-sy  439.8    1.5550       SOURCE3       2	
nd-nd  486.8    1.3790       SOURCE3       9	0.0164
nd-os  414.9    1.3950       SOURCE1      46	0.0188
nd-ss  433.5    1.5600       SOURCE1      74	0.0000
nd-sy  439.8    1.5550       SOURCE3       2	
ne-ne  355.3    1.4790       SOURCE3      19	0.1705
ne-nf  721.6    1.2635       SOURCE4      25	0.0034
ne-o   736.4    1.2280       SOURCE3      40	0.0255
ne-p2  493.9    1.5630       SOURCE3      14	0.1325
ne-pe  327.8    1.7120       SOURCE3      28	0.1076
ne-px  336.6    1.7020       SOURCE3      11	0.0883
ne-py  425.4    1.6157       SOURCE4      10	0.0094
ne-s   463.5    1.5370       SOURCE3      22	0.1708
ne-sx  207.3    1.8380       SOURCE3       7	0.1060
ne-sy  257.1    1.7520       SOURCE3       7	0.0814
nf-nf  355.3    1.4790       SOURCE3      19	same_as_ne-ne
nf-o   736.4    1.2280       SOURCE3      40	same_as_ne-o
nf-p2  493.9    1.5630       SOURCE3      14	same_as_ne-p2
nf-pf  327.8    1.7120       SOURCE3      28	same_as_ne-pe
nf-px  336.6    1.7020       SOURCE3      11	same_as_ne-px
nf-py  425.4    1.6157       SOURCE4      10	same_as_ne-py
nf-s   463.5    1.5370       SOURCE3      22	same_as_ne-s
nf-sx  207.3    1.8380       SOURCE3       7	same_as_ne-sx
nf-sy  257.1    1.7520       SOURCE3       7	same_as_ne-sy
nh-nh  453.3    1.4010       SOURCE1      40	0.0000
nh-no  477.4    1.3850       SOURCE4       7	0.0036
nh-o   596.2    1.2870       SOURCE3       3	0.0450
nh-oh  389.9    1.4144       SOURCE4      19	0.0064
nh-os  387.8    1.4161       SOURCE4       6	0.0039
nh-p2  357.8    1.6790       SOURCE3      17	0.0872
nh-p3  312.8    1.7300       SOURCE3       3	0.0016
nh-p4  333.1    1.7060       SOURCE3       3	0.0008
nh-p5  365.6    1.6710       SOURCE3       3	0.0007
nh-s   237.0    1.7840       SOURCE3       3	0.0076
nh-s4  259.1    1.7490       SOURCE3       3	0.0203
nh-s6  297.2    1.6965       SOURCE4      33	0.0062
nh-sh  288.3    1.7080       SOURCE3       1	0.0000
nh-ss  288.3    1.7080       SOURCE1      52	0.0015
nh-sy  283.5    1.7144       SOURCE4      80	0.0066
n -n1  553.9    1.3400       SOUECE3       1	
n -n2  499.7    1.3710       SOURCE3       9	0.0200
n -n3  443.3    1.4080       SOURCE3       5	0.0087
n -n4  410.8    1.4320       SOURCE3       5	0.0098
n -n   469.7    1.3900       SOURCE3       5	0.0038
n -na  486.8    1.3790       SOURCE3      11	0.0071
n -nc  523.7    1.3568          CORR      76
n -nd  523.7    1.3568          CORR      76
n -nh  451.2    1.4025       SOURCE4      20	0.0074
n -no  381.2    1.4560       SOURCE3       4	0.0327
n -o   646.6    1.2640       SOURCE3       9	0.0381
n -oh  395.4    1.4100       SOURCE3       6	0.0106
no-no  138.3    1.8240       SOURCE3       1	0.0000
no-o   761.2    1.2190       SOURCE1    1838	0.0049
no-oh  400.5    1.4060       SOURCE2       1	0.0000
no-os  379.5    1.4229       SOURCE4      53	0.0076
no-p2  306.3    1.7380       SOURCE3      10	0.2231
no-p3  234.7    1.8440       SOURCE3       3	0.0005
no-p4  220.4    1.8700       SOURCE3       3	0.0006
no-p5  240.5    1.8340       SOURCE3       4	0.0020
no-s   263.8    1.7420       SOURCE3       2	0.0000
n -os  395.0    1.4103       SOURCE4      30	0.0112
no-s4  143.0    1.9960       SOURCE3       3	0.0313
no-s6  149.6    1.9760       SOURCE3       3	0.0520
no-sh  225.4    1.8040       SOURCE3       1	0.0000
no-ss  212.4    1.8280       SOURCE3       3	0.0244
n -p2  310.3    1.7330       SOURCE3       8	0.0217
n -p3  282.2    1.7700       SOURCE3       9	0.0118
n -p4  309.5    1.7340       SOURCE3       1	0.0000
n -p5  331.3    1.7080       SOURCE4       6	0.0022
n -pc  304.8    1.7400       SOURCE3       3	0.0010
n -pd  304.8    1.7400       SOURCE3       3	same_as_n-pc
n -s   247.5    1.7670       SOURCE3       3	0.0011
n -s4  238.2    1.7820       SOURCE3       4	0.0214
n -s6  283.0    1.7151       SOURCE4      13	0.0138
n -sh  273.6    1.7280       SOURCE3       4	0.0128
n -ss  281.6    1.7170       SOURCE3       7	0.0133
n -sy  282.9    1.7152       SOURCE4      51	0.0079
oh-oh  340.5    1.4690       SOURCE3       1	0.0000
oh-os  355.8    1.4547       SOURCE4      19	0.0050
oh-p2  316.8    1.6300       SOURCE3       8	0.0916
oh-p3  278.8    1.6770       SOURCE3       3	0.0148
oh-p4  307.4    1.6410       SOURCE3       4	0.0092
oh-p5  321.2    1.6250       SOURCE3      92	0.0451
oh-py  332.1    1.6130       SOURCE3      79	0.0138
oh-s   190.0    1.8120       SOURCE3       2	0.0000
oh-s4  256.3    1.6954       SOURCE4      10	0.0091
oh-s6  344.1    1.5880       SOURCE3      13	0.0091
oh-sh  258.6    1.6920       SOURCE3       2	0.0003
oh-ss  265.6    1.6820       SOURCE3       4	0.0131
oh-sy  290.4    1.6490       SOURCE4      33	0.0044
o -o   384.3    1.4300       SOURCE3       2	0.0500
o -oh  294.6    1.5170       SOURCE3       2	0.0000
o -os  306.3    1.5040       SOURCE3       3	0.0117
o -p2  449.7    1.5080       SOURCE3      17	0.0306
o -p3  440.4    1.5150       SOURCE3      35	0.0297
o -p4  456.4    1.5030       SOURCE3      42	0.0749
o -p5  487.7    1.4810       SOURCE1     263	0.0205
o -pe  432.6    1.5210       SOURCE3      20	0.0171
o -pf  432.6    1.5210       SOURCE3      20	same_as_o-pe
o -px  459.2    1.5010       SOURCE3      37	0.0160
o -py  477.5    1.4880       SOURCE3      63	0.0091
o -s   194.8    1.8020       SOURCE3       2	0.0000
o -s2  333.6    1.5990       SOURCE3       3	0.0707
o -s4  448.7    1.4970       SOURCE1      90	0.0000
o -s6  541.1    1.4360       SOURCE1    1038	0.0128
o -sh  328.0    1.6050       SOURCE3       2	0.0000
os-os  343.6    1.4660       SOURCE1      20	0.0067
os-p2  371.9    1.5730       SOURCE1      16	0.0000
os-p3  272.2    1.6860       SOURCE3       6	0.0201
os-p4  311.6    1.6360       SOURCE3       4	0.0057
os-p5  342.5    1.6020       SOURCE1     248	0.0400
os-py  328.5    1.6170       SOURCE3      17	0.0139
os-s   195.8    1.8000       SOURCE3       3	0.0052
o -ss  398.5    1.5370       SOURCE3       3	0.0501
os-s4  253.9    1.6990       SOURCE3       8	0.0223
os-s6  355.0    1.5770       SOURCE1      75	0.0030
os-sh  273.6    1.6710       SOURCE3       3	0.0106
os-ss  250.5    1.7040       SOURCE3       9	0.0277
os-sy  253.9    1.6990       SOURCE3       1	0.0000
o -sx  434.2    1.5080       SOURCE3      40	0.0130
o -sy  493.0    1.4660       SOURCE3      92	0.0114
p2-p2  490.3    1.7860       SOURCE3      25	0.3488
p2-p3  211.9    2.1520       SOURCE3       9	0.1777
p2-p4  200.4    2.1790       SOUECE3       1	
p2-p5  199.9    2.1800       SOUECE3       1	
p2-pe  401.6    1.8670       SOURCE3      16	0.3571
p2-pf  401.6    1.8670       SOURCE3      16	same_as_p2-pe
p2-s   361.6    1.7720       SOURCE3      26	0.3014
p2-s4  139.4    2.1900       SOUECE3       1	
p2-s6  142.3    2.1800       SOUECE3       1	
p2-sh  224.0    1.9710       SOURCE3      10	0.2829
p2-ss  226.6    1.9660       SOURCE3      10	0.2739
p3-p3  186.5    2.2140       SOURCE1      41	0.0000
p3-p4  185.7    2.2160       SOURCE3       3	0.0011
p3-p5  186.9    2.2130       SOURCE3       9	0.0265
p3-s   179.7    2.0700       SOUECE3       1	
p3-s4  173.2    2.0870       SOURCE3       8	0.2235
p3-s6  176.9    2.0770       SOURCE3      11	0.1420
p3-sh  157.3    2.1320       SOURCE3       3	0.0078
p3-ss  161.0    2.1210       SOURCE3       3	0.0059
p4-p4  273.1    2.0340       SOURCE1       1	0.0000
p4-p5  178.0    2.2370       SOUECE3       1	
p4-s   152.7    2.1460       SOURCE3       5	0.0601
p4-s4  123.2    2.2510       SOUECE3       1	
p4-s6  118.9    2.2690       SOUECE3       1	
p4-sh  163.1    2.1150       SOURCE3       4	0.0008
p4-ss  167.0    2.1040       SOURCE3       4	0.0044
p5-p5  261.4    2.0540       SOURCE1       1	0.0000
p5-s   250.8    1.9220       SOURCE1      89	0.0140
p5-s4  191.9    2.0400       SOUECE3       1	
p5-s6  191.9    2.0400       SOUECE3       1	
p5-sh  175.0    2.0820       SOURCE3       3	0.0035
p5-ss  163.1    2.1149       SOURCE4      24	0.0106
pe-pe  240.7    2.0920       SOURCE3       7	0.1369
pe-pf  260.8    2.0550       SOURCE3       1	0.0000
pe-px  291.4    2.0050       SOURCE3      12	0.2609
pe-py  278.6    2.0250       SOURCE3      12	0.2617
pe-s   374.7    1.7580       SOURCE3      31	0.3197
pe-sx  145.9    2.1680       SOURCE3       9	0.1743
pe-sy  133.0    2.2130       SOURCE3       6	0.0127
pf-pf  240.7    2.0920       SOURCE3       7	same_as_pe-pe
pf-px  291.4    2.0050       SOURCE3      12	same_as_pe-px
pf-py  278.6    2.0250       SOURCE3      12	same_as_pe-py
pf-s   374.7    1.7580       SOURCE3      31	same_as_pe-s
pf-sx  145.9    2.1680       SOURCE3       9	same_as_pe-sx
pf-sy  133.0    2.2130       SOURCE3       6	same_as_pe-sy
px-py  192.3    2.1990       SOURCE3       5	0.0238
px-sx  125.4    2.2420       SOURCE3       3	0.0119
px-sy  123.7    2.2490       SOURCE3       3	0.0272
py-py  197.5    2.1860       SOURCE3       8	0.0132
py-sx  121.2    2.2590       SOURCE3       7	0.0603
py-sy  141.7    2.1820       SOURCE3       5	0.0047
s4-s4  151.5    2.0800       SOUECE3       1	
s4-s6  151.5    2.0800       SOUECE3       1	
s4-sh  125.7    2.1680       SOURCE3       3	0.0227
s4-ss  126.2    2.1660       SOURCE3       5	0.0247
s6-s6  151.5    2.0800       SOUECE3       1	
s6-sh  142.6    2.1080       SOURCE3       3	0.0144
s6-ss  139.6    2.1180       SOURCE3       5	0.0209
sh-sh  158.9    2.0580       SOURCE2       1	0.0000
sh-ss  155.8    2.0670       SOURCE3       3	0.0029
s -s   169.0    2.0300       SOURCE3       1	0.0000
s -s2  229.2    1.8970       SOURCE1       5	0.0000
s -s4  152.8    2.0760       SOURCE3       4	0.0345
s -s6  166.0    2.0380       SOURCE3       3	0.0311
s -sh  142.0    2.1100       SOURCE3       2	0.0000
s -ss  148.5    2.0890       SOURCE3       1	0.0000
ss-ss  161.7    2.0500       SOURCE1     225	0.0015
sx-sx   80.9    2.3910       SOURCE3       3	0.0185
sx-sy  105.3    2.2550       SOURCE3       5	0.0737
sy-sy  106.4    2.2500       SOURCE3       3	0.0289
br-cd  277.6    1.8847           NEW      39
c1-cf  607.4    1.3153           NEW       6
cd-f   368.6    1.3401           NEW      24
cd-n4  299.0    1.4930           NEW       7
cd-nf  427.4    1.3790           NEW      30
cd-no  367.4    1.4262           NEW     133
cd-sh  257.9    1.7681           NEW       8
cd-sx  231.3    1.8113           NEW      16
cc-cy  330.9    1.5054           NEW      10
cf-cl  292.6    1.7671           NEW      24
cf-cx  337.0    1.4993           NEW       5
cf-cy  323.0    1.5135           NEW      17
cf-na  373.8    1.4207           NEW       5
cf-ss  243.6    1.7906           NEW      10
cq-na  420.5    1.3840           NEW       7
cq-nb  486.7    1.3398           NEW      70

angle_type  kangle	  theta		ref
hw-ow-hw  100.00      104.52	AMBER              1	TIP3P_water
hw-hw-ow    0.00      127.74	AMBER              1	(found_in_crystallographic_water_with_3_bonds)
br-c1-br   57.76      180.00	Guess              0	
br-c1-c1   54.93      180.00	SOURCE3            1	0.0000
c1-c1-c1   64.41      180.00	SOURCE3            1	0.0000
c1-c1-c2   60.84      180.00	SOURCE3            2	0.0000
c1-c1-c3   56.28      178.46	SOURCE4          188	0.6631
c1-c1-ca   56.92      180.00	SOURCE3            1	
c1-c1-cl   51.40      180.00	SOURCE3            1	
c1-c1-f    61.02      180.00	SOURCE3            1	
c1-c1-ha   44.84      178.38	SOURCE3           41	2.0683
c1-c1-hc   44.73      180.00	SOURCE3            1	
c1-c1-i    49.80      180.00	SOURCE3            1	0.0000
c1-c1-n1   67.17      180.00	SOURCE3            1	
c1-c1-n2   65.17      180.00	SOURCE3            1	
c1-c1-n3   59.77      180.00	SOURCE3            1	
c1-c1-n4   59.09      179.56	SOURCE3            3	0.3096
c1-c1-n    62.13      177.18	SOURCE3            1	0.0000
c1-c1-na   61.23      176.75	SOURCE3            8	2.9328
c1-c1-nh   61.44      179.27	SOURCE3            3	0.2357
c1-c1-no   59.38      180.00	SOURCE3            3	0.0000
c1-c1-o    66.79      180.00	SOURCE3            1	0.0000
c1-c1-oh   62.70      176.65	SOURCE3            1	0.0000
c1-c1-os   62.77      176.42	SOURCE3            2	0.0000
c1-c1-p2   65.19      180.00	SOURCE3            1	
c1-c1-p3   66.41      169.63	SOURCE3            2	0.0000
c1-c1-p4   64.47      180.00	SOURCE3            1	
c1-c1-p5   66.52      176.17	SOURCE3            2	0.0000
c1-c1-s4   54.12      167.47	SOURCE3            2	0.0000
c1-c1-s6   53.74      174.38	SOURCE3            2	0.0000
c1-c1-s    55.65      179.97	SOURCE3            1	0.0000
c1-c1-sh   54.14      180.00	SOURCE3            1	
c1-c1-ss   55.22      173.22	SOURCE3            2	0.0000
c2-c1-c2   58.20      180.00	SOURCE3            1	0.0000
c2-c1-ce   58.18      179.01	SOURCE4            6	0.4656
c2-c1-n1   63.14      180.00	HF/6-31G*          1	
c2-c1-o    63.07      179.50	SOURCE2            1	0.0000
c2-c1-s2   56.73      172.98	SOURCE3            1	0.0000
c3-c1-c3   51.75      180.00	Guess              0	
c3-c1-cg   55.79      178.52	SOURCE4           39	0.5063
c3-c1-n1   58.10      178.50	SOURCE4           77	0.5443
ca-c1-ca   52.83      180.00	Guess              0	
c -c1-c1   56.33      180.00	SOURCE3            1	
cg-c1-ha   43.98      177.41	SOURCE3           22	2.4947
ch-c1-ha   43.98      177.41	SOURCE3           22	same_as_cg-c1-ha
cl-c1-cl   46.64      180.00	Guess              0	
f -c1-f    58.19      180.00	Guess              0	
i -c1-i    53.41      180.00	Guess              0	
n1-c1-n1   93.20      102.01	SOURCE3            1	
n1-c1-n3   63.71      169.70	SOURCE2            1	0.0000
n1-c1-nh   64.02      177.43	SOURCE4            7	0.7877
n1-c1-os   64.72      178.59	SOURCE3            1	0.0000
n1-c1-p3   67.69      171.20	SOURCE2            1	0.0000
n1-c1-ss   55.82      178.68	SOURCE3            1	0.0000
n2-c1-n2   65.99      180.00	Guess              0	
n2-c1-o    69.15      171.79	SOURCE3            2	0.3594
n2-c1-s    57.48      176.01	SOURCE4            9	0.1123
n3-c1-n3   57.36      180.00	Guess              0	
n4-c1-n4   56.35      180.00	Guess              0	
na-c1-na   58.62      180.00	Guess              0	
ne-c1-o    69.39      172.33	SOURCE3            1	0.0000
ne-c1-s    57.59      175.81	SOURCE4            8	0.2356
nf-c1-o    69.39      172.33	SOURCE3            1	same_as_ne-c1-o
nh-c1-nh   59.55      180.00	Guess              0	
n -c1-n    60.03      180.00	Guess              0	
no-c1-no   56.83      180.00	Guess              0	
oh-c1-oh   60.91      180.00	Guess              0	
o -c1-o    69.27      180.00	Guess              0	
os-c1-os   60.96      180.00	Guess              0	
p2-c1-p2   80.59      180.00	Guess              0	
p3-c1-p3   79.69      180.00	Guess              0	
p4-c1-p4   79.69      180.00	Guess              0	
p5-c1-p5   81.37      180.00	Guess              0	
s2-c1-s2   55.83      180.00	Guess              0	
s4-c1-s4   51.00      180.00	Guess              0	
s6-c1-s6   51.72      180.00	Guess              0	
sh-c1-sh   53.01      180.00	Guess              0	
s -c1-s    54.63      180.00	Guess              0	
ss-c1-ss   53.04      180.00	Guess              0	
br-c2-br   68.56      115.06	SOURCE3            1	0.0000
br-c2-c2   63.97      118.96	SOURCE4            6	0.4902
br-c2-c3   63.71      115.33	SOURCE4            6	0.5872
br-c2-ce   63.21      121.59	SOURCE4            7	0.7078
br-c2-h4   43.04      113.94	SOURCE4            6	0.4017
br-c2-ha   43.18      113.28	SOURCE3            1	0.0000
c1-c2-c1   72.26      116.77	SOURCE3            1	
c1-c2-c2   70.34      121.62	SOURCE3            1	
c1-c2-c3   64.22      124.92	SOURCE4           17	0.7576
c1-c2-f    67.99      124.90	SOURCE2            1	0.0000
c1-c2-ha   50.43      121.37	SOURCE3            8	0.0055
c2-c2-c2   69.84      121.81	SOURCE3           10	0.3843
c2-c2-c3   64.33      123.42	SOURCE3           41	2.6057
c2-c2-ca   66.88      117.00	SOURCE3            1	
c2-c2-cc   70.22      117.21	SOURCE3            2	0.3418
c2-c2-cd   70.22      117.21	SOURCE3            2	same_as_c2-c2-cc
c2-c2-cl   58.43      122.85	SOURCE4           23	0.6711
c2-c2-cx   64.50      125.40	SOURCE4           12	1.8494
c2-c2-cy   70.42      103.30	SOURCE2            1	0.0000
c2-c2-f    68.11      122.92	SOURCE4           12	0.5301
c2-c2-h4   49.75      122.54	SOURCE4           69	1.1900
c2-c2-ha   50.04      120.94	SOURCE3          254	1.3150
c2-c2-hc   50.30      119.70	SOURCE3            1	
c2-c2-hx   48.98      126.45	SOURCE3            3	0.0219
c2-c2-i    56.28      121.03	SOURCE3            2	0.0000
c2-c2-n1   71.69      122.98	HF/6-31G*          1	
c2-c2-n2   71.29      126.01	SOURCE3            1	0.0000
c2-c2-n3   70.33      124.55	SOURCE3            1	
c2-c2-n4   67.18      121.52	SOURCE3            5	1.2656
c2-c2-n    68.86      123.20	SOURCE4           15	1.8657
c2-c2-na   69.83      121.38	SOURCE3           26	6.9463
c2-c2-nh   69.80      124.99	SOURCE3            7	0.9929
c2-c2-no   67.52      124.09	SOURCE4            6	1.2772
c2-c2-o    71.92      130.89	SOURCE3            2	0.0201
c2-c2-oh   71.64      122.07	SOURCE4            6	1.0883
c2-c2-os   71.04      121.89	SOURCE4           33	1.3457
c2-c2-p2   84.73      115.10	SOURCE3            1	
c2-c2-p3   75.19      124.83	SOURCE3            5	2.1222
c2-c2-p4   77.22      119.76	SOURCE3            1	
c2-c2-p5   73.70      125.97	SOURCE3            1	
c2-c2-s4   62.85      119.84	SOURCE3            1	
c2-c2-s6   62.81      120.01	SOURCE3            1	
c2-c2-s    61.25      129.37	SOURCE3            2	0.0000
c2-c2-sh   60.87      125.70	SOURCE3            3	1.3390
c2-c2-ss   62.79      122.86	SOURCE4           13	1.7467
c3-c2-c3   62.70      116.52	SOURCE3           15	3.1001
c3-c2-cc   63.22      125.39      CORR           27
c3-c2-cd   63.22      125.39      CORR           27
c3-c2-ce   64.17      123.08      CORR         1288
c3-c2-cf   64.17      123.08      CORR         1288
c3-c2-h4   45.30      119.25	SOURCE4           22	2.1707
c3-c2-ha   45.66      117.30	SOURCE3           33	1.7453
c3-c2-hc   45.15      120.00	SOURCE3            1	
c3-c2-n2   66.47      123.52	SOURCE4          141	2.2935
c3-c2-n    66.79      114.80	SOURCE4           12	1.8112
c3-c2-na   64.95      122.54	SOURCE3            1	0.0000
c3-c2-ne   66.96      122.15	SOURCE3            4	0.2197
c3-c2-nf   66.96      122.15	SOURCE3            4	same_as_c3-c2-ne
c3-c2-nh   66.69      118.59	SOURCE3            6	2.2622
c3-c2-o    67.88      123.18	SOURCE4            5	0.9226
c3-c2-oh   68.50      115.04	SOURCE4           36	2.0110
c3-c2-os   68.77      112.69	SOURCE4           50	2.4254
c3-c2-p2   78.98      122.74	SOURCE3            2	0.0000
c3-c2-s    62.79      115.44	SOURCE3            2	0.0115
c3-c2-ss   61.62      119.66	SOURCE4           45	1.9732
ca-c2-ca   63.51      117.88	SOURCE3            1	
ca-c2-hc   45.28      123.30	SOURCE3            1	
c -c2-c2   67.93      120.70	SOURCE3            1	
c -c2-c3   63.87      119.70	SOURCE3            1	
c -c2-c    66.57      118.88	SOURCE3            1	
cc-c2-h4   49.19      120.33	SOURCE4            7	0.0865
cc-c2-ha   49.07      120.76	SOURCE3           11	1.4155
cc-c2-nh   69.46      122.96	SOURCE4           10	0.7347
cc-c2-o    72.80      123.59	SOURCE4            6	0.0560
cd-c2-ha   49.07      120.76	SOURCE3           11	1.4155
ce-c2-cl   58.06      123.90	SOURCE4           11	0.3570
ce-c2-h4   49.38      122.29	SOURCE4           75	1.4008
ce-c2-ha   49.57      121.19	SOURCE3          122	0.5318
ce-c2-na   68.82      123.71	SOURCE4            6	2.0109
ce-c2-nh   70.64      120.72	SOURCE4           93	2.2537
ce-c2-no   68.45      119.65	SOURCE4            5	0.9817
ce-c2-o    73.66      123.08	SOURCE4            5	0.2391
ce-c2-oh   70.90      123.27	SOURCE4           42	1.8111
ce-c2-os   70.47      122.52	SOURCE4           51	2.4680
cf-c2-ha   49.57      121.19	SOURCE3          122	same_as_ce-c2-ha
c -c2-ha   47.67      121.33	SOURCE3            4	0.2462
c -c2-hc   48.00      119.70	SOURCE3            1	
cl-c2-cl   55.44      114.27	SOURCE4           10	0.5850
cl-c2-h4   40.76      113.77	SOURCE4            9	0.6228
cl-c2-ha   40.86      113.20	SOURCE3            1	0.0000
cx-c2-ha   46.61      115.89	SOURCE4           15	0.3682
f -c2-f    70.67      109.60	SOURCE2            2	0.6000
f -c2-ha   51.25      110.00	SOURCE2            1	0.0000
h4-c2-n2   52.40      120.69	SOURCE4           13	1.3105
h4-c2-n    50.48      113.57	SOURCE4           26	1.0283
h4-c2-na   51.03      113.22	SOURCE4            9	0.6345
h4-c2-ne   52.87      119.63	SOURCE4           10	1.6786
h4-c2-nh   51.55      115.64	SOURCE4           31	1.0081
h4-c2-no   49.39      113.38	SOURCE4            6	0.1240
h4-c2-os   52.23      113.70	SOURCE3           13	2.0464
h4-c2-ss   42.85      118.47	SOURCE3            9	2.5335
h5-c2-n2   52.41      120.16	SOURCE4           27	1.8999
h5-c2-na   48.23      126.39	SOURCE3            4	0.3299
h5-c2-ne   52.76      119.62	SOURCE4           17	1.3235
h5-c2-nh   51.85      113.93	SOURCE4           50	0.8394
ha-c2-ha   38.02      117.65	SOURCE3          349	1.3426
ha-c2-n1   51.83      120.76	SOURCE3            8	0.6632
ha-c2-n2   52.39      120.54	SOURCE3           92	1.4571
ha-c2-n3   52.44      113.54	SOURCE3            1	
ha-c2-n    50.49      113.40	SOURCE3            4	1.2182
ha-c2-na   51.18      112.42	SOURCE3            8	0.6507
ha-c2-ne   52.48      121.18	SOURCE3           68	0.6824
ha-c2-nf   52.48      121.18	SOURCE3           68	same_as_ha-c2-ne
ha-c2-nh   51.29      116.68	SOURCE3           13	2.5734
ha-c2-no   49.64      112.14	SOURCE3            2	0.0264
ha-c2-o    55.30      117.23	SOURCE3            2	0.0201
ha-c2-oh   52.34      116.18	SOURCE3            2	0.0000
ha-c2-os   52.43      112.69	SOURCE3           13	2.5851
ha-c2-p2   55.74      121.48	SOURCE3          122	0.4329
ha-c2-p3   52.04      114.31	SOURCE3            3	0.0000
ha-c2-p4   51.62      117.86	SOURCE3            1	
ha-c2-p5   49.81      120.10	SOURCE3            2	0.0000
ha-c2-pe   55.05      121.46	SOURCE3          104	0.7821
ha-c2-pf   55.05      121.46	SOURCE3          104	same_as_ha-c2-pe
ha-c2-s2   46.19      118.74	SOURCE3            2	0.0000
ha-c2-s4   42.81      115.30	SOURCE3            2	0.0000
ha-c2-s    43.42      115.70	SOURCE3            2	0.0000
ha-c2-s6   42.58      116.60	SOURCE3            2	0.0000
ha-c2-sh   43.04      111.74	SOURCE3            1	0.0000
ha-c2-ss   43.18      116.72	SOURCE3            7	2.7543
hc-c2-hc   37.81      118.92	SOURCE3            1	
hc-c2-n2   52.42      120.40	SOURCE3            1	
hc-c2-n    50.35      114.04	SOURCE3            1	
hc-c2-na   49.73      119.10	SOURCE3            1	
hc-c2-nh   52.03      113.36	SOURCE3            1	
hc-c2-no   49.64      112.12	SOURCE3            1	
hc-c2-oh   52.33      116.22	SOURCE3            1	
hc-c2-os   51.65      116.11	SOURCE3            1	
hc-c2-p3   51.40      117.19	SOURCE3            1	
hc-c2-p5   49.92      119.58	SOURCE3            1	
hc-c2-s4   42.66      116.12	SOURCE3            1	
hc-c2-s6   42.79      115.45	SOURCE3            1	
hc-c2-sh   42.31      115.63	SOURCE3            1	
hc-c2-ss   43.38      115.62	SOURCE3            1	
hx-c2-n4   48.42      113.03	SOURCE3            3	0.3873
i -c2-i    60.96      117.94	SOURCE3            1	0.0000
n1-c2-n1   73.61      124.15	HF/6-31G*          1	
n2-c2-n2   77.96      113.82	SOURCE3            1	0.0000
n2-c2-n4   72.03      113.05	SOURCE4            6	0.3318
n2-c2-na   71.71      123.62	SOURCE3            1	0.0000
n2-c2-nh   72.62      124.27	SOURCE3           12	2.4114
n2-c2-oh   74.36      122.08	SOURCE3            1	0.0000
n2-c2-os   74.32      119.82	SOURCE4           20	1.2664
n2-c2-ss   62.86      129.77	SOURCE3            1	0.0000
n3-c2-n3   73.45      118.47	SOURCE3            1	
n4-c2-n4   67.72      113.93	SOURCE3            1	0.0000
n4-c2-ss   64.40      116.26	SOURCE4            7	2.4226
na-c2-na   73.65      109.33	SOURCE3            3	3.0187
ne-c2-nh   73.03      123.56      CORR          128
ne-c2-os   74.86      118.76	SOURCE4            5	0.3382
ne-c2-ss   65.41      120.06	SOURCE4            9	1.3423
nf-c2-nh   73.03      123.56      CORR          128
nh-c2-nh   74.46      112.72	SOURCE4          257	1.8176
nh-c2-oh   74.05      117.16	SOURCE4            7	0.8698
nh-c2-os   74.32      114.29	SOURCE4           18	1.0900
nh-c2-ss   67.23      111.55	SOURCE4           37	1.1778
n -c2-n2   70.56      125.95	SOURCE3            2	5.0202
n -c2-n    71.55      113.23	SOURCE3            1	0.0000
n -c2-na   74.57      105.42	SOURCE3            1	0.0000
n -c2-ne   70.89      125.38	SOURCE4           10	1.6819
n -c2-nh   74.20      109.14	SOURCE4           22	1.5634
no-c2-no   69.43      113.90	SOURCE3            1	0.0000
n -c2-ss   66.83      111.06	SOURCE4            9	0.5522
oh-c2-oh   76.03      114.33	SOURCE3            1	0.0000
o -c2-o    80.23      121.69	SOURCE3            1	
o -c2-oh   76.69      121.23	SOURCE4            6	0.0958
o -c2-s    64.15      127.68	SOURCE3            2	0.0547
os-c2-os   74.21      115.80	SOURCE3            1	0.0000
p2-c2-p2  100.59      129.80	SOURCE3            1	
p3-c2-p3   97.08      115.54	SOURCE3            1	0.0000
p5-c2-p5   92.92      121.85	SOURCE3            1	
s4-c2-s4   61.89      120.32	SOURCE3            1	
s4-c2-s6   61.98      119.95	SOURCE3            1	
s6-c2-s6   61.98      119.97	SOURCE3            1	
sh-c2-sh   63.96      110.48	SOURCE3            1	0.0000
sh-c2-ss   62.65      117.82	SOURCE3            1	
s -c2-s    62.47      121.67	SOURCE3            1	
ss-c2-ss   62.77      120.24	SOURCE3            1	0.0000
br-c3-br   67.46      109.03	SOURCE4            6	0.5435
br-c3-c1   62.77      111.80	SOURCE2            3	0.2160
br-c3-c3   63.03      109.25	SOURCE3           10	0.5685
br-c3-c    62.92      110.37	SOURCE4           13	2.4747
br-c3-h1   43.12      103.04	SOURCE3            5	0.3092
br-c3-h2   42.34      107.10	SOURCE4            7	0.2378
br-c3-hc   42.40      106.50	SOURCE3            1	
c1-c3-c1   66.50      109.00	SOURCE2            1	0.0000
c1-c3-c2   65.00      111.11	SOURCE4           12	0.7366
c1-c3-c3   64.29      111.42	SOURCE4          197	1.2106
c1-c3-ca   64.93      110.95	SOURCE4           28	1.1203
c1-c3-cc   64.32      114.20      CORR           13
c1-c3-cd   64.32      114.20      CORR           13
c1-c3-cl   58.49      110.63	SOURCE2            3	1.2257
c1-c3-h1   48.35      109.29	SOURCE4          133	0.5701
c1-c3-hc   48.25      109.75	SOURCE3           12	0.8436
c1-c3-hx   47.76      112.05	SOURCE4           17	0.2587
c1-c3-n3   67.03      112.59	SOURCE4           28	0.9555
c1-c3-n4   66.53      112.04	SOURCE4           11	0.5701
c1-c3-n    67.41      112.08	SOURCE4           18	0.9568
c1-c3-nh   67.25      112.79	SOURCE4            8	0.9453
c1-c3-oh   69.49      109.14	SOURCE4           39	0.6500
c1-c3-os   69.27      108.88	SOURCE4           31	0.9597
c2-c3-c2   63.93      112.08	SOURCE4          153	0.7742
c2-c3-c3   63.53      111.44	SOURCE4         2891	1.7167
c2-c3-ca   63.71      112.45	SOURCE4          141	1.6755
c2-c3-cc   64.24      111.64      CORR           32
c2-c3-cd   64.24      111.64      CORR           32
c2-c3-ce   64.05      111.87      CORR           38
c2-c3-cf   64.05      111.87      CORR           38
c2-c3-cl   57.71      112.07	SOURCE4            6	0.9936
c2-c3-cx   63.65      112.62	SOURCE4           17	1.3287
c2-c3-cy   66.76      101.33	SOURCE4           58	0.9262
c2-c3-f    66.52      110.96	SOURCE4           25	0.2829
c2-c3-h1   47.03      110.46	SOURCE3           17	1.1525
c2-c3-h2   46.84      111.19	SOURCE4           17	0.8311
c2-c3-hc   47.03      110.49	SOURCE3          159	0.7479
c2-c3-hx   46.83      111.45	SOURCE4           20	0.9004
c2-c3-n2   67.09      108.99	SOURCE4           10	1.2025
c2-c3-n3   66.47      111.52	SOURCE4          158	1.4012
c2-c3-n    66.73      111.38	SOURCE4           67	1.7559
c2-c3-na   66.24      113.30	SOURCE4           27	1.2945
c2-c3-nh   67.10      110.27	SOURCE4           56	1.8018
c2-c3-oh   68.18      110.21	SOURCE4          220	1.4197
c2-c3-os   68.45      108.48	SOURCE4          204	1.6082
c2-c3-s4   62.57      109.73	SOURCE4            6	0.1722
c2-c3-ss   63.62      104.97	SOURCE3            2	2.2248
c3-c3-c3   63.21      110.63	SOURCE3          507	2.7845
c3-c3-ca   63.25      112.09	SOURCE4         3859	1.5523
c3-c3-cc   63.58      111.89      CORR          700
c3-c3-cd   63.58      111.89      CORR          700
c3-c3-ce   63.70      111.06      CORR          490
c3-c3-cf   63.70      111.06      CORR          490
c3-c3-cl   57.85      110.33	SOURCE3           20	1.1495
c3-c3-cx   63.30      111.82	SOURCE4          179	2.4814
c3-c3-cy   63.63      109.62	SOURCE3            5	2.0747
c3-c3-f    66.22      109.41	SOURCE3           18	1.1878
c3-c3-h1   46.36      110.07	SOURCE3          457	1.1542
c3-c3-h2   46.02      111.59	SOURCE3            8	1.1217
c3-c3-hc   46.37      110.05	SOURCE3         2092	0.6991
c3-c3-hx   46.02      111.74	SOURCE3           15	1.2365
c3-c3-i    58.48      110.96	SOURCE3            2	0.0000
c3-c3-n1   66.64      108.86	SOURCE4            9	0.8093
c3-c3-n2   66.40      109.16	SOURCE3            8	1.4079
c3-c3-n3   66.18      110.38	SOURCE3           69	2.9054
c3-c3-n4   64.45      114.32	SOURCE4          567	2.4412
c3-c3-n    65.85      112.13	SOURCE3           31	2.0700
c3-c3-na   65.73      112.81	SOURCE4          595	1.5050
c3-c3-nh   66.39      110.45	SOURCE4         1514	1.3881
c3-c3-no   65.21      109.27	SOURCE4           25	1.1817
c3-c3-o    68.59      112.97	SOURCE4           14	1.0277
c3-c3-oh   67.72      109.43	SOURCE3           48	1.5023
c3-c3-os   67.78      108.42	SOURCE3          122	1.6759
c3-c3-p3   76.46      113.19	SOURCE4           15	0.2974
c3-c3-p5   77.70      112.32	SOURCE4          106	1.1753
c3-c3-s4   62.16      110.07	SOURCE4           38	0.8510
c3-c3-s6   62.98      110.00	SOURCE4          152	1.4278
c3-c3-sh   60.98      113.02	SOURCE4           80	1.3442
c3-c3-ss   61.10      112.69	SOURCE3           24	2.1842
c3-c3-sy   62.81      109.91	SOURCE4           22	0.9248
ca-c3-ca   63.66      112.26	SOURCE4          385	1.7047
ca-c3-cc   63.92      112.38      CORR           69
ca-c3-cd   63.92      112.38      CORR           69
ca-c3-ce   63.81      112.33	SOURCE4           51	1.1929
ca-c3-cl   57.85      111.31	SOURCE4           16	0.8077
ca-c3-cx   63.69      112.10	SOURCE4            5	2.1117
ca-c3-f    66.14      111.76	SOURCE4          449	0.3492
ca-c3-h1   46.78      110.95	SOURCE3           12	1.1170
ca-c3-h2   47.03      109.66	SOURCE4           29	1.2184
ca-c3-hc   46.96      110.15	SOURCE3           47	1.2602
ca-c3-hx   46.69      111.44	SOURCE4           33	0.4691
ca-c3-n2   65.92      112.49	SOURCE4           22	1.1043
ca-c3-n3   66.18      112.13	SOURCE4          387	1.2309
ca-c3-n4   64.87      114.54	SOURCE4           22	2.3986
ca-c3-n    66.29      112.43	SOURCE4          201	1.5133
ca-c3-na   66.27      112.81	SOURCE4          104	1.5807
ca-c3-nc   68.20      106.51	SOURCE3            1	0.0000
ca-c3-nd   68.20      106.51	SOURCE3            1	same_as_ca-c3-nc
ca-c3-nh   66.64      111.41	SOURCE4          147	1.0074
ca-c3-oh   67.94      110.55	SOURCE4          348	1.2310
ca-c3-os   68.19      108.89	SOURCE4          411	1.0102
ca-c3-p5   77.64      113.41	SOURCE4           19	1.4444
ca-c3-s6   62.87      111.36	SOURCE4           15	1.4775
ca-c3-ss   61.90      110.66	SOURCE4           78	1.4797
ca-c3-sx   62.16      110.80	SOURCE4           16	0.5396
c -c3-c1   64.56      112.64	SOURCE4           11	1.0678
c -c3-c2   64.14      111.32	SOURCE4           92	1.8522
c -c3-c3   63.79      110.53	SOURCE3           62	1.9636
c -c3-c    64.06      111.61	SOURCE4          151	2.1872
c -c3-ca   64.13      110.99	SOURCE4          481	1.7257
c -c3-cc   63.89      112.89      CORR          104
cc-c3-cc   64.61      111.05      CORR           19
cc-c3-cd   67.30      102.35	SOURCE3            1	0.0000
cc-c3-cx   63.85      112.55	SOURCE4            5	1.4317
c -c3-cd   63.89      112.89      CORR          104
c -c3-ce   64.02      111.98	SOURCE4           16	2.1388
cc-c3-f    66.70      111.22      CORR           69
cc-c3-h1   47.03      111.62	SOURCE3           20	1.0215
cc-c3-hc   47.20      110.86	SOURCE3           85	1.0276
cc-c3-hx   47.17      111.02	SOURCE4            9	0.7503
c -c3-cl   57.94      111.16	SOURCE4           41	1.2257
cc-c3-n2   66.85      110.47	SOURCE4           11	0.5153
cc-c3-n3   66.79      111.17      CORR          111
cc-c3-n4   64.88      115.58	SOURCE4            6	1.1723
cc-c3-n    66.84      111.71      CORR           32
cc-c3-na   66.43      113.39	SOURCE4            8	0.8010
cc-c3-nc   68.37      107.04	SOURCE3            2	0.0000
cc-c3-nh   66.68      112.38      CORR           21
cc-c3-oh   68.13      111.10      CORR          116
cc-c3-os   68.51      109.01      CORR           91
cc-c3-p5   76.89      116.23	SOURCE4            6	0.7766
cc-c3-sh   61.11      114.02	SOURCE3            1	same_as_cd-c3-sh
cc-c3-ss   61.95      111.06      CORR           43
c -c3-cx   64.08      111.09	SOURCE4            9	1.2357
cd-c3-cd   64.61      111.05      CORR           19
cd-c3-f    66.70      111.22      CORR           69
cd-c3-h1   47.03      111.62	SOURCE3           20	1.0215
cd-c3-hc   47.20      110.86	SOURCE3           85	1.0276
cd-c3-n3   66.79      111.17      CORR          111
cd-c3-n    66.84      111.71      CORR           32
cd-c3-nd   68.37      107.04	SOURCE3            2	same_as_cc-c3-nc
cd-c3-nh   66.68      112.38      CORR           21
cd-c3-oh   68.13      111.10      CORR          116
cd-c3-os   68.51      109.01      CORR           91
cd-c3-sh   61.11      114.02	SOURCE3            1	0.0000
cd-c3-ss   61.95      111.06      CORR           43
ce-c3-ce   64.24      111.44	SOURCE4           18	0.3695
ce-c3-cy   66.33      102.85      CORR           55
ce-c3-h1   47.30      109.59      CORR          119
ce-c3-hc   47.00      110.98	SOURCE3           27	0.1559
ce-c3-n3   66.45      111.83      CORR           28
ce-c3-n    67.09      110.41	SOURCE4            6	1.1405
ce-c3-oh   68.00      111.05	SOURCE4           17	1.5159
ce-c3-os   68.64      108.10	SOURCE4           16	1.9583
ce-c3-ss   61.87      111.10	SOURCE4            7	2.0156
c -c3-f    66.82      109.98	SOURCE4           38	0.9895
cf-c3-cy   66.33      102.85      CORR           55
cf-c3-h1   47.30      109.59      CORR          119
cf-c3-hc   47.00      110.98	SOURCE3           27	same_as_ce-c3-hc
cf-c3-n3   66.45      111.83      CORR           28
c -c3-h1   47.63      107.66	SOURCE3           66	1.4015
c -c3-h2   47.16      109.69	SOURCE4           38	1.0614
c -c3-hc   47.20      109.68	SOURCE3          614	0.6426
c -c3-hx   47.23      109.54	SOURCE4           47	0.6627
cl-c3-cl   54.23      111.03	SOURCE2            6	1.1324
cl-c3-f    59.15      109.02	SOURCE4           15	0.3609
cl-c3-h1   40.66      105.93	SOURCE3           19	1.1883
cl-c3-h2   40.44      107.14	SOURCE4           50	0.5973
cl-c3-hc   40.33      107.65	SOURCE2            2	2.2500
cl-c3-os   60.38      111.40	SOURCE4            8	0.8275
cl-c3-ss   57.60      112.94	SOURCE4           10	1.4625
c -c3-n2   66.92      109.55	SOURCE4           55	1.4579
c -c3-n3   66.59      111.14	SOURCE4          629	1.6673
c -c3-n4   65.07      114.21	SOURCE4           27	1.5388
c -c3-n    66.67      111.56	SOURCE3           28	1.7981
c -c3-na   66.81      111.37	SOURCE4           31	1.6229
c -c3-nh   67.36      109.43	SOURCE4           42	1.7022
c -c3-oh   68.65      108.70	SOURCE4          299	1.3415
c -c3-os   68.03      109.82	SOURCE3           10	2.0612
c -c3-p5   78.76      110.41	SOURCE4           15	2.2683
c -c3-s6   63.26      110.22	SOURCE4            5	2.0076
c -c3-sh   62.46      108.82	SOURCE4           12	0.8354
c -c3-ss   61.70      111.58	SOURCE3            5	1.9506
cx-c3-cx   63.53      112.58	SOURCE4            7	1.2211
cx-c3-h1   47.04      109.64	SOURCE4          175	0.8822
cx-c3-hc   46.92      110.20	SOURCE4          356	0.8798
cx-c3-hx   46.38      112.81	SOURCE4           12	0.0977
cx-c3-n3   65.83      113.22	SOURCE4           33	1.3978
cx-c3-n4   68.88      101.51	SOURCE4           12	0.0760
cx-c3-n    66.22      112.59	SOURCE4           22	0.8034
cx-c3-oh   68.10      109.97	SOURCE4           25	1.3176
cx-c3-os   68.40      108.16	SOURCE4           26	1.0162
cy-c3-h1   47.00      107.88	SOURCE4          162	0.9624
cy-c3-hc   46.51      110.17	SOURCE3           16	0.5693
cy-c3-n3   65.63      112.72	SOURCE4            7	1.0639
cy-c3-oh   67.22      111.56	SOURCE4          138	0.5051
cy-c3-os   68.45      106.79	SOURCE4            5	1.0955
f -c3-f    71.26      107.16	SOURCE2           10	1.1324
f -c3-h1   51.57      107.85	SOURCE3           14	0.9537
f -c3-h2   51.36      108.41	SOURCE3            6	0.5081
f -c3-h3   51.05      110.01	SOURCE4           19	0.6811
f -c3-hc   51.33      108.92	SOURCE2            5	3.0534
f -c3-n2   69.23      110.40	SOURCE2            3	2.6470
f -c3-os   70.66      110.61	SOURCE4           45	1.1755
f -c3-p5   80.63      107.25	SOURCE4           11	1.1735
f -c3-s6   64.18      109.67	SOURCE4           24	0.4116
f -c3-ss   62.13      111.89	SOURCE4           11	0.9479
h1-c3-h1   39.18      109.55	SOURCE3         1888	1.1205
h1-c3-n1   49.99      107.31	HF/6-31G*          1	
h1-c3-n2   49.26      109.61	SOURCE3           63	1.0452
h1-c3-n3   49.39      109.92	SOURCE3          313	1.1810
h1-c3-n    49.82      109.32	SOURCE3           91	1.0325
h1-c3-na   49.90      109.45	SOURCE3           53	0.9555
h1-c3-nc   50.11      108.57	SOURCE3            6	0.0764
h1-c3-nd   50.11      108.57	SOURCE3            6	same_as_h1-c3-nc
h1-c3-nh   49.73      109.96	SOURCE3           70	0.7000
h1-c3-no   48.66      105.15	SOURCE4           16	0.4950
h1-c3-o    52.53      117.19	SOURCE3            6	0.0003
h1-c3-oh   50.97      109.88	SOURCE3           63	1.3172
h1-c3-os   50.84      108.82	SOURCE3          541	0.8042
h1-c3-p5   54.25      107.99	SOURCE4           72	1.1862
h1-c3-s4   42.89      108.66	SOURCE3          201	0.3834
h1-c3-s    41.18      112.60	SOURCE3            6	0.0026
h1-c3-s6   43.86      108.11	SOURCE3          160	0.5518
h1-c3-sh   42.40      109.21	SOURCE3           22	1.2028
h1-c3-ss   42.40      109.34	SOURCE3          356	0.6573
h1-c3-sx   42.83      108.69	SOURCE3           90	0.2749
h1-c3-sy   43.65      108.09	SOURCE3           93	0.2556
h2-c3-h2   39.00      109.19	SOURCE3           29	3.1352
h2-c3-i    38.69      104.99	SOURCE3            2	0.0000
h2-c3-n2   49.08      110.22	SOURCE3            6	0.2133
h2-c3-n3   49.37      109.80	SOURCE4          189	1.2893
h2-c3-n    50.22      107.38	SOURCE4          258	1.3140
h2-c3-na   50.27      107.66	SOURCE3            6	1.4096
h2-c3-nc   49.85      109.47	SOURCE3           10	0.3133
h2-c3-nd   49.85      109.47	SOURCE3           10	same_as_h2-c3-nc
h2-c3-nh   49.60      110.33	SOURCE4          102	1.0596
h2-c3-no   47.83      108.69	SOURCE3            4	0.0000
h2-c3-o    54.38      108.97	SOURCE3            4	0.0000
h2-c3-oh   51.29      108.30	SOURCE3            6	0.5715
h2-c3-os   50.84      108.58	SOURCE3           44	1.2773
h2-c3-s4   42.93      108.58	SOURCE3            8	0.2408
h2-c3-s    42.32      106.75	SOURCE3            4	0.0000
h2-c3-s6   44.20      106.54	SOURCE4           27	0.9934
h2-c3-sh   42.68      107.87	SOURCE3            6	0.4376
h2-c3-ss   42.34      109.75	SOURCE3           10	0.3442
h3-c3-n3   49.73      108.39	SOURCE4           12	1.7932
h3-c3-nc   49.91      109.37	SOURCE3            1	0.0000
h3-c3-nd   49.91      109.37	SOURCE3            1	same_as_h3-c3-nc
h3-c3-nh   49.53      110.78	SOURCE4            5	1.5993
h3-c3-os   50.09      112.03	SOURCE4           17	1.0957
h3-c3-ss   42.42      109.27	SOURCE4            8	0.8367
hc-c3-hc   39.43      108.35	SOURCE3         2380	0.9006
hc-c3-i    38.62      104.99	SOURCE3            1	
hc-c3-n2   49.29      109.50	SOURCE3            1	
hc-c3-n3   49.42      109.80	SOURCE2            5	2.0070
hc-c3-n4   49.01      107.90	SOURCE3            1	
hc-c3-n    49.78      109.50	SOURCE3            1	
hc-c3-na   49.90      109.50	SOURCE3            1	
hc-c3-nh   49.38      111.54	SOURCE3            1	
hc-c3-no   48.19      107.20	SOURCE2            1	0.0000
hc-c3-oh   51.07      109.50	SOURCE3            1	
hc-c3-os   50.87      108.70	SOURCE2           13	2.3739
hc-c3-p2   52.37      110.18	SOURCE3           25	0.4057
hc-c3-p3   52.73      110.14	SOURCE3          325	0.5126
hc-c3-p4   53.21      109.59	SOURCE3           87	0.3196
hc-c3-p5   53.84      109.64	SOURCE3           69	0.8112
hc-c3-px   53.46      109.74	SOURCE3           84	0.3474
hc-c3-py   53.86      109.54	SOURCE3           39	0.1999
hc-c3-s4   43.12      107.50	SOURCE2            1	0.0000
hc-c3-s6   43.84      108.20	SOURCE3            1	
hc-c3-sh   42.66      107.87	SOURCE2            3	2.0981
hc-c3-ss   42.51      108.76	SOURCE2            3	1.6891
hx-c3-hx   39.04      110.74	SOURCE3          137	0.5531
hx-c3-n4   49.02      107.91	SOURCE3          148	0.5899
i -c3-i    61.98      113.12	SOURCE3            1	0.0000
n1-c3-n1   71.09      105.07	HF/6-31G*          1	
n2-c3-n2   69.89      107.70	SOURCE3            1	0.0000
n2-c3-nh   69.26      111.06	SOURCE4            5	0.7868
n2-c3-oh   70.15      111.82	SOURCE4           10	0.3451
n2-c3-os   70.04      111.23	SOURCE4            6	1.0463
n3-c3-n3   69.61      109.59	SOURCE4           27	1.8125
n3-c3-nc   68.79      113.29	SOURCE3            1	0.0000
n3-c3-nd   68.79      113.29	SOURCE3            1	same_as_n3-c3-nc
n3-c3-nh   69.74      110.08	SOURCE4           21	1.0686
n3-c3-oh   70.71      110.63	SOURCE4           20	1.0177
n3-c3-os   71.15      108.33	SOURCE4           17	1.9545
n3-c3-p5   81.55      109.51	SOURCE4           10	1.5002
n3-c3-ss   64.75      107.73	SOURCE4           18	1.7621
n4-c3-n4   67.13      113.32	SOURCE3            1	0.0000
na-c3-na   69.06      113.49	SOURCE3            1	0.0000
na-c3-os   71.27      109.06	SOURCE4          170	0.5450
nc-c3-nc   69.96      110.61	SOURCE3            1	0.0000
nc-c3-nh   69.34      112.43	SOURCE3            1	0.0000
nc-c3-os   69.28      115.41	SOURCE3            3	1.0288
nd-c3-nd   69.96      110.61	SOURCE3            1	same_as_nc-c3-nc
nd-c3-nh   69.34      112.43	SOURCE3            1	same_as_nc-c3-nh
nd-c3-os   69.28      115.41	SOURCE3            3	same_as_nc-c3-os
nh-c3-nh   71.41      105.87	SOURCE3            1	0.0000
nh-c3-oh   70.47      112.36	SOURCE4           12	0.7775
nh-c3-os   71.26      108.93	SOURCE4           17	1.3775
nh-c3-p5   80.62      112.50	SOURCE4            5	1.7371
nh-c3-ss   64.53      108.88	SOURCE4            8	2.1521
n -c3-n2   68.82      112.34	SOURCE4            5	1.1443
n -c3-n3   69.39      111.03	SOURCE4           15	1.8216
n -c3-n    68.78      113.81	SOURCE3            1	0.0000
n -c3-nh   70.54      108.34	SOURCE4           11	2.1727
n -c3-oh   70.36      112.54	SOURCE4           31	1.1295
no-c3-no   68.37      104.47	SOURCE4            5	0.9726
n -c3-os   71.14      109.16	SOURCE4          153	0.8778
n -c3-p5   81.48      110.05	SOURCE4            5	1.2965
oh-c3-oh   72.71      109.23	SOURCE4            8	1.4978
oh-c3-os   72.38      109.21	SOURCE4           85	1.1964
oh-c3-p5   82.83      108.86	SOURCE4           33	1.2025
oh-c3-sh   63.30      115.46	SOURCE3            1	0.0000
o -c3-o    74.43      122.30	SOURCE3            1	0.0000
os-c3-os   71.72      110.24	SOURCE3           17	2.1340
os-c3-p5   82.86      108.36	SOURCE4           22	2.1937
os-c3-ss   65.36      107.98	SOURCE4           20	1.7464
p2-c3-p2   98.16      110.48	SOURCE3            1	0.0000
p3-c3-p3   98.88      110.16	SOURCE3            1	0.0000
p5-c3-p5  100.59      110.13	SOURCE4           33	2.4116
p5-c3-ss   78.88      111.30	SOURCE4            5	2.0560
s4-c3-s4   62.40      112.29	SOURCE3            2	1.2724
s4-c3-s6   62.62      113.52	SOURCE3            1	
s6-c3-s6   63.71      111.75	SOURCE3            1	0.0000
sh-c3-sh   60.82      116.26	SOURCE3            1	0.0000
sh-c3-ss   62.33      110.73	SOURCE3            1	
s -c3-s    58.31      123.35	SOURCE3            1	0.0000
ss-c3-ss   62.40      110.57	SOURCE4           15	1.4311
br-ca-br   67.31      117.60	SOURCE3            1	
br-ca-ca   63.48      118.13	SOURCE3            8	0.6041
c1-ca-c1   64.70      120.00	SOURCE3            1	
c1-ca-ca   65.86      120.00	SOURCE3            1	
c2-ca-c2   62.95      120.00	SOURCE3            1	
c2-ca-ca   64.69      120.60	SOURCE3            1	
c3-ca-c2   62.24      120.00	SOURCE3            1	
c3-ca-c3   62.41      116.80	SOURCE3            1	
c3-ca-ca   63.84      120.63	SOURCE3           60	0.7175
c3-ca-cp   63.64      120.63      CORR          120
c3-ca-cq   63.64      120.63      CORR          120
c3-ca-na   66.59      118.78	SOURCE4           59	1.1184
c3-ca-nb   67.33      116.66	SOURCE4          408	0.9380
ca-ca-ca   67.18      119.97	SOURCE3         1969	0.3480
ca-ca-cc   65.99      120.10	SOURCE3          103	0.3451
ca-ca-cd   65.99      120.10	SOURCE3          103	0.3451
ca-ca-ce   64.88      120.66	SOURCE3           14	0.1564
ca-ca-cf   64.88      120.66	SOURCE3           14	same_as_ca-ca-ce
ca-ca-cg   65.90      120.05	SOURCE3            6	0.2397
ca-ca-ch   65.90      120.05	SOURCE3            6	same_as_ca-ca-cg
ca-ca-cl   58.52      119.40	SOURCE4         2459	0.5283
ca-ca-cp   67.16      119.07      CORR           28
ca-ca-cq   67.16      119.07      CORR           28
ca-ca-cx   64.48      120.83	SOURCE4           71	1.3062
ca-ca-cy   63.77      120.86	SOURCE4           17	2.0287
ca-ca-f    67.51      118.95	SOURCE4          967	0.3369
ca-ca-h4   48.24      121.09	SOURCE3           57	1.4696
ca-ca-ha   48.46      120.01	SOURCE3         2980	0.2511
ca-ca-i    58.59      118.47	SOURCE3           10	0.6181
ca-ca-n1   68.92      118.50	HF/6-31G*          1	
ca-ca-n2   70.95      119.57	SOURCE3            1	
ca-ca-n4   67.28      118.41	SOURCE3            6	0.1691
ca-ca-n    67.97      119.89	SOURCE3           18	0.2095
ca-ca-na   70.21      118.34	SOURCE3           54	3.6168
ca-ca-nb   69.16      122.63	SOURCE3           83	1.1249
ca-ca-nc   70.14      119.72	SOURCE3           22	3.3994
ca-ca-nd   70.14      119.72	SOURCE3           22	3.3994
ca-ca-ne   67.74      119.88	SOURCE3           24	0.3637
ca-ca-nf   67.74      119.88	SOURCE3           24	0.3637
ca-ca-nh   69.34      120.13	SOURCE3          193	0.6341
ca-ca-no   66.88      119.54	SOURCE3           10	1.3187
ca-ca-o    71.85      123.29	SOURCE4           11	1.2526
ca-ca-oh   69.85      119.94	SOURCE3           14	0.1627
ca-ca-os   69.79      119.20	SOURCE3           52	0.5240
ca-ca-p2   77.87      114.36	SOURCE3            1	
ca-ca-p3   76.34      120.73	SOURCE3            6	0.1273
ca-ca-p4   77.11      120.30	SOURCE3            1	
ca-ca-p5   77.50      120.28	SOURCE4            5	0.0177
ca-ca-pe   76.26      120.45	SOURCE3           20	0.2719
ca-ca-pf   76.26      120.45	SOURCE3           20	0.2719
ca-ca-px   76.37      120.53	SOURCE3           10	0.4509
ca-ca-py   77.43      119.98	SOURCE3            6	0.0670
ca-ca-s4   61.72      119.15	SOURCE3            1	
ca-ca-s6   62.18      120.54	SOURCE4           36	1.2154
ca-ca-s    62.22      122.55	SOURCE3            4	0.0000
ca-ca-sh   61.32      121.78	SOURCE4           17	1.2849
ca-ca-ss   62.03      119.93	SOURCE3           16	0.3901
ca-ca-sx   60.68      119.18	SOURCE3            6	0.0434
ca-ca-sy   61.64      119.89	SOURCE3           24	1.8813
c -ca-c3   62.61      118.06	SOURCE3            1	
c -ca-c    62.65      120.00	SOURCE3            1	
c -ca-ca   64.64      120.14	SOURCE3           40	0.4788
cc-ca-cp   64.63      124.30	SOURCE4           10	0.6423
cc-ca-nb   69.19      118.02      CORR           64
cd-ca-nb   69.19      118.02      CORR           64
ce-ca-na   67.44      119.85	SOURCE4            9	0.7001
ce-ca-nb   68.24      117.59      CORR           44
cf-ca-nb   68.24      117.59      CORR           44
cg-ca-cp   65.26      121.53	SOURCE4           12	0.1831
c -ca-ha   46.51      115.90	SOURCE3            1	
cl-ca-cl   54.17      118.72	SOURCE3            1	
cl-ca-cp   58.19      120.31	SOURCE4           18	0.5607
cl-ca-nb   61.21      116.15	SOURCE4           50	0.6047
c -ca-nb   67.71      117.94	SOURCE4           91	1.0536
c -ca-nc   64.40      130.80	SOURCE3            1	
c -ca-nd   64.40      130.80	SOURCE3            1	same_as_c-ca-nc
cp-ca-f    67.10      119.39	SOURCE4           16	0.1724
cp-ca-h4   48.15      120.03	SOURCE4           27	0.4431
cp-ca-ha   47.94      121.08      CORR           24
cp-ca-na   72.91      108.79	SOURCE4          165	0.5166
cp-ca-nb   68.56      123.72	SOURCE4           50	0.8176
cp-ca-nh   68.66      121.52	SOURCE4           11	0.5438
cp-ca-oh   69.26      120.96	SOURCE4           12	1.1400
cp-ca-ss   63.87      112.75	SOURCE4            8	0.6216
cp-ca-sy   63.91      111.18      CORR            4
cq-ca-ha   47.94      121.08      CORR           24
cq-ca-sy   63.91      111.18      CORR            4
f -ca-f    68.05      117.50	SOURCE3            1	
f -ca-nb   71.69      114.58	SOURCE4           19	0.2987
h4-ca-n    49.48      116.02	SOURCE3            1	
h4-ca-na   51.88      114.65	SOURCE3            5	1.5484
h4-ca-nb   51.82      115.94	SOURCE3           52	0.7370
h4-ca-nc   51.46      118.36	SOURCE3            1	
h4-ca-nd   51.46      118.36	SOURCE3            1	same_as_h4-ca-nc
h4-ca-os   52.30      111.15	SOURCE3            1	
h4-ca-ss   42.40      116.19	SOURCE3            1	
h5-ca-nb   51.76      116.35	SOURCE3           30	0.5545
h5-ca-nc   50.70      122.11	SOURCE3            1	
h5-ca-nd   50.70      122.11	SOURCE3            1	same_as_h5-ca-nc
ha-ca-n2   52.97      116.00	SOURCE2            1	0.0000
ha-ca-p2   50.08      122.56	SOURCE3            1	
i -ca-i    62.29      119.28	SOURCE3            1	
n1-ca-n1   70.73      117.03	HF/6-31G*          1	
n2-ca-n2   75.05      120.00	SOURCE3            1	
n2-ca-na   73.80      119.60	SOURCE3            1	
n4-ca-n4   67.65      116.82	SOURCE3            1	
na-ca-na   76.48      107.65	SOURCE4            5	0.8751
na-ca-nb   70.60      127.07	SOURCE4          237	1.9392
na-ca-nh   72.48      118.62	SOURCE4           29	0.9759
nb-ca-nb   70.78      127.19	SOURCE4          585	1.1793
nb-ca-nc   71.12      126.53      CORR           22
nb-ca-nd   71.12      126.53      CORR           22
nb-ca-nh   73.20      116.95	SOURCE4          765	0.8040
nb-ca-oh   73.57      117.30	SOURCE4           64	0.9290
nb-ca-os   72.54      119.66	SOURCE4           76	0.6493
nb-ca-sh   64.31      117.59	SOURCE4           15	1.4616
nb-ca-ss   64.10      119.30	SOURCE4           41	1.3420
nc-ca-nc   70.67      128.74	SOURCE3            1	
nc-ca-nh   72.77      118.86	SOURCE3            1	
nd-ca-nd   70.67      128.74	SOURCE3            1	same_as_nc-ca-nc
nd-ca-nh   72.77      118.86	SOURCE3            1	same_as_nc-ca-nh
nh-ca-nh   71.40      120.98	SOURCE3            1	
n -ca-nc   69.66      123.86	SOURCE3            1	
n -ca-nd   69.66      123.86	SOURCE3            1	same_as_n-ca-nc
n -ca-nh   71.29      116.16	SOURCE3            1	
no-ca-no   67.42      117.14	SOURCE3            1	
oh-ca-oh   72.63      120.00	SOURCE3            1	
o -ca-o    78.21      126.82	SOURCE3            1	
os-ca-os   74.01      113.73	SOURCE3            1	
p2-ca-p2   94.48      121.20	SOURCE3            1	
p3-ca-p3   95.21      121.46	SOURCE3            1	
p5-ca-p5   97.33      120.00	SOURCE3            1	
s4-ca-s4   64.96      105.81	SOURCE3            1	
s6-ca-s6   66.03      105.81	SOURCE3            1	
sh-ca-sh   61.27      120.24	SOURCE3            1	
s -ca-s    61.42      125.14	SOURCE3            1	
ss-ca-ss   62.91      115.15	SOURCE3            1	
br-c -br   66.91      113.10	SOURCE3            1	
br-c -c3   63.34      110.74	SOURCE3            1	0.0000
br-c -o    63.19      121.46	SOURCE3            5	1.6264
c1-c -c1   65.09      115.32	SOURCE3            1	
c1-c -o    69.92      122.34	SOURCE3            1	
c2-c -c2   67.17      116.78	SOURCE3            1	
c2-c -ha   48.65      115.95	SOURCE3            1	
c2-c -o    72.77      119.12	SOURCE3            2	0.0000
c2-c -s    64.67      119.16	SOURCE3            2	0.0000
c3-c -c3   62.82      116.05	SOURCE3           11	1.0986
c3-c -ca   62.59      118.54	SOURCE4          240	1.3614
c3-c -cc   63.38      117.47      CORR           46
c3-c -cd   63.38      117.47      CORR           46
c3-c -ce   63.44      116.37      CORR          233
c3-c -cf   63.44      116.37      CORR          233
c3-c -cg   64.26      115.00	SOURCE2            1	0.0000
c3-c -ch   64.26      115.00	SOURCE2            1	same_as_c3-c-cg
c3-c -cl   58.18      111.99	SOURCE3            2	0.0125
c3-c -f    66.93      110.70	SOURCE2            1	0.0000
c3-c -h4   46.11      114.40	SOURCE4           57	0.4032
c3-c -ha   46.01      115.22	SOURCE3           15	0.3181
c3-c -i    56.87      112.94	SOURCE3            1	0.0000
c3-c -n2   66.62      114.53	SOURCE3            1	
c3-c -n4   64.61      112.26	SOURCE3            2	0.0000
c3-c -n    67.86      115.15	SOURCE3          153	2.7443
c3-c -ne   68.03      111.56      CORR           12
c3-c -nf   68.03      111.56      CORR           12
c3-c -o    68.03      123.11	SOURCE3          267	3.0977
c3-c -oh   69.84      112.20	SOURCE3           14	1.8324
c3-c -os   69.26      111.96	SOURCE3           15	2.3072
c3-c -p3   74.55      116.42	SOURCE3            3	0.1291
c3-c -p5   73.81      118.90	SOURCE3            1	
c3-c -pe   74.19      114.85	SOURCE3            1	0.0000
c3-c -pf   74.19      114.85	SOURCE3            1	same_as_c3-c-pe
c3-c -px   74.17      115.60	SOURCE3            1	0.0000
c3-c -py   74.48      118.16	SOURCE3            3	1.0735
c3-c -s4   59.64      114.79	SOURCE3            1	
c3-c -s6   59.65      114.72	SOURCE3            1	
c3-c -s    62.03      123.73	SOURCE3            9	1.4528
c3-c -sh   61.97      114.21	SOURCE3            3	2.3916
c3-c -ss   62.41      114.32	SOURCE3            5	2.7478
c3-c -sx   59.48      113.97	SOURCE3            3	0.0610
c3-c -sy   59.89      114.28	SOURCE3            3	0.7341
ca-c -ca   63.03      118.58	SOURCE4          144	2.1146
ca-c -cc   64.24      116.07      CORR          257
ca-c -cd   64.24      116.07      CORR          257
ca-c -ce   63.21      118.92      CORR           36
ca-c -cf   63.21      118.92      CORR           36
ca-c -h4   46.52      115.14	SOURCE4           30	0.7320
ca-c -ha   46.80      114.12	SOURCE3            1	0.0000
ca-c -n    68.47      115.14	SOURCE4          571	1.4648
ca-c -ne   67.74      114.39	SOURCE4            5	0.2958
ca-c -o    68.67      123.44	SOURCE3           18	2.5574
ca-c -oh   70.11      113.44	SOURCE4          222	0.8421
ca-c -os   68.78      115.54	SOURCE3            5	2.6708
ca-c -s    62.52      123.04	SOURCE4           12	0.7935
ca-c -sh   61.05      118.63	SOURCE3            1	0.0000
ca-c -ss   62.45      115.13	SOURCE4           12	1.0069
br-cc-c    63.98      115.68	SOURCE4            8	0.4970
br-cc-cc   61.82      124.89	SOURCE4            8	1.9479
br-cc-cd   62.26      124.56	SOURCE4           32	2.4696
br-cc-na   64.60      121.42	SOURCE4            6	0.5507
c2-cc-c3   63.27      126.11	SOURCE3            2	0.0000
c2-cc-ca   65.34      124.66      CORR           16
c2-cc-cc   66.24      121.77      CORR           32
c2-cc-cd   69.09      117.02	SOURCE3            2	0.0703
c2-cc-ha   48.69      122.72	SOURCE3            2	0.0092
c2-cc-n    67.74      126.90	SOURCE3            1	0.0000
c2-cc-os   70.10      120.79      CORR           13
c -c -c3   61.72      116.86	SOURCE3            5	0.1653
c3-cc-ca   61.96      125.89      CORR          127
c3-cc-cc   64.66      115.97	SOURCE3            4	3.0507
c3-cc-cd   64.81      119.45	SOURCE3           35	8.2040
c3-cc-cf   65.34      117.84      CORR            2
c3-cc-ha   45.11      121.52	SOURCE3           32	3.2091
c3-cc-n2   65.80      126.87      CORR            9
c3-cc-n    66.33      119.11      CORR           68
c3-cc-na   65.50      122.78      CORR          632
c3-cc-nc   65.90      120.94      CORR          309
c3-cc-nd   66.32      122.13      CORR          475
c3-cc-os   67.54      116.88      CORR          203
c3-cc-ss   61.21      121.66      CORR          171
c -c -c    62.30      111.68	SOURCE3            2	6.1226
c -c -ca   61.73      118.34	SOURCE4           26	1.0692
ca-cc-cc   67.66      111.04	SOURCE3            9	7.9455
ca-cc-cd   68.23      113.51	SOURCE3           26	7.4229
ca-cc-ce   62.51      127.87	SOURCE4           11	1.7579
ca-cc-h4   45.57      128.66	SOURCE3           10	3.1167
ca-cc-ha   46.40      124.04	SOURCE3           34	3.6691
ca-cc-n    68.46      117.67      CORR           18
ca-cc-nc   67.69      120.67      CORR          162
ca-cc-nd   67.92      123.02      CORR          188
ca-cc-nh   67.46      122.45	SOURCE4            9	1.4092
ca-cc-oh   69.61      117.71      CORR           21
ca-cc-os   69.82      115.16      CORR          134
ca-cc-ss   62.30      120.51      CORR           43
c -cc-c2   65.60      120.92      CORR           22
c -cc-c3   63.60      117.42      CORR          126
c -cc-c    63.42      121.17      CORR           64
c -c -cc   64.02      111.67	SOURCE3            4	5.5146
c -cc-ca   63.55      122.95	SOURCE3            1	0.0000
c -cc-cc   63.72      122.69	SOURCE3            2	0.0000
cc-c -cc   64.80      116.04      CORR           56
cc-cc-cc   67.88      110.70	SOURCE3           54	3.4091
cc-cc-cd   68.16      114.19	SOURCE3          517	6.5960
cc-cc-ce   62.78      127.20      CORR           42
cc-cc-cf   65.88      122.59      CORR           39
cc-cc-cg   63.63      126.15      CORR           27
c -cc-cd   65.25      121.42      CORR         1708
cc-c -cd   65.73      112.79	SOURCE3            1	0.0000
c -cc-ce   63.20      122.73      CORR           10
cc-c -ce   64.64      115.68	SOURCE4            6	1.2033
cc-cc-f    66.35      119.41	SOURCE4            7	0.4917
c -cc-cg   64.98      118.14	SOURCE4            7	0.7745
cc-cc-h4   45.56      129.47	SOURCE3          171	2.2734
cc-cc-ha   47.14      120.86      CORR         1751
c -cc-cl   58.39      116.05      CORR           24
cc-cc-n2   69.48      121.15      CORR           12
cc-cc-n    67.95      119.89	SOURCE3           36	0.2095
cc-cc-na   72.21      106.80	SOURCE3           33	0.6297
cc-cc-nc   67.53      121.69      CORR          105
cc-cc-nd   71.15      112.56	SOURCE3          141	4.2871
cc-cc-nh   68.41      119.51      CORR          228
cc-cc-oh   68.53      121.96      CORR           27
cc-cc-os   69.34      117.23      CORR          211
cc-cc-pd   80.79      115.36	SOURCE3           84	same_as_cd-cd-pc
cc-cc-ss   62.45      120.12      CORR           31
cc-cc-sy   59.22      128.36	SOURCE4            8	0.9813
c -c -cd   64.02      111.67	SOURCE3            4	5.5146
cd-cc-cd   67.89      120.23      CORR          133
cd-cc-ce   63.67      128.41      CORR          210
cd-cc-cl   57.46      123.70      CORR           62
cd-cc-f    67.42      121.08	SOURCE4           28	0.8788
cd-cc-h4   47.19      129.11	SOURCE3          418	3.1355
cd-cc-ha   48.35      122.89	SOURCE3          584	2.9334
cd-cc-n    70.72      115.52	SOURCE3           52	1.3322
cd-cc-na   72.91      109.42	SOURCE3          265	2.6051
cd-cc-nc   72.01      111.75      CORR         1101
cd-cc-nh   68.69      123.89      CORR          106
cd-cc-no   65.78      128.95	SOURCE4          117	1.4740
cd-cc-oh   69.56      123.89      CORR          106
cd-cc-os   69.96      120.30	SOURCE3           64	5.4354
cd-cc-ss   65.44      111.55      CORR          884
cd-cc-sy   60.54      124.91      CORR           41
ce-cc-na   66.32      124.22      CORR           48
ce-cc-nc   67.01      121.29      CORR           37
ce-cc-nd   67.80      121.51      CORR           37
ce-cc-os   68.17      119.03      CORR           66
ce-cc-ss   61.83      121.44      CORR           38
c -cc-f    66.16      116.87	SOURCE4           16	0.5322
cg-cc-na   67.51      122.35	SOURCE4            5	0.8112
cg-cc-ss   62.33      120.70	SOURCE4           12	0.9090
cc-c -h4   47.13      115.45	SOURCE4            5	0.8021
c -cc-ha   46.99      117.02	SOURCE3           56	1.9713
cl-cc-na   59.37      121.61	SOURCE4           12	0.3436
cl-cc-nd   59.35      122.97      CORR            6
cl-cc-ss   58.09      119.85	SOURCE4           11	1.0626
c -cc-n2   68.54      120.89      CORR            2
c -cc-n    68.11      116.32      CORR           21
cc-c -n    70.19      111.86	SOURCE3           36	2.3407
c -cc-nc   66.19      123.47      CORR           24
cc-c -nd   67.92      116.21      CORR           33
c -cc-nd   67.50      121.67      CORR           47
c -cc-ne   67.11      119.88	SOURCE4            6	0.3139
cc-c -o    68.91      125.71	SOURCE3           66	2.4784
c -cc-oh   70.04      113.64      CORR           53
cc-c -oh   71.00      113.10      CORR           85
c -cc-os   67.83      119.39      CORR           78
cc-c -os   70.50      112.30	SOURCE3            6	2.7842
cc-c -s    61.67      127.94	SOURCE4           12	0.9342
cc-c -ss   63.47      112.52	SOURCE4           10	0.6933
cx-cc-nd   65.61      127.75	SOURCE4           12	1.7156
cx-cc-os   67.94      118.08	SOURCE4           10	0.0955
cd-c -cd   64.80      116.04      CORR           56
cd-c -cx   63.88      117.46	SOURCE4           13	0.1625
cd-c -n    70.19      111.86	SOURCE3           36	2.3407
cd-c -nc   67.92      116.21      CORR           33
cd-c -nd   68.65      113.75	SOURCE4           14	0.0860
cd-c -o    68.91      125.71	SOURCE3           66	2.4784
cd-c -oh   71.00      113.10      CORR           85
cd-c -os   70.50      112.30	SOURCE3            6	2.7842
ce-c -ce   64.34      115.80      CORR           74
ce-c -cf   64.04      116.89	SOURCE4           11	1.6021
ce-c -cx   63.95      116.25	SOURCE4            6	0.6351
ce-c -h4   46.93      114.88	SOURCE4           19	0.3355
ce-c -ha   46.93      115.22	SOURCE3            7	2.4188
ce-c -n    68.80      115.27      CORR           32
ce-c -o    69.27      122.92	SOURCE3           17	3.5085
ce-c -oh   70.32      114.09      CORR          128
ce-c -os   70.16      112.28      CORR          149
ce-c -s    64.09      117.80	SOURCE3            1	0.0000
ce-c -ss   63.94      110.39	SOURCE4            5	0.6050
cf-c -cf   64.34      115.80      CORR           74
cf-c -ha   46.93      115.22	SOURCE3            7	same_as_ce-c-ha
cf-c -n    68.80      115.27      CORR           32
cf-c -o    69.27      122.92	SOURCE3           17	3.5085
cf-c -oh   70.32      114.09      CORR          128
cf-c -os   70.16      112.28      CORR          149
cf-c -s    64.09      117.80	SOURCE3            1	same_as_ce-c-s
cg-c -cg   65.44      115.38	SOURCE3            1	0.0000
cg-c -ha   47.80      113.90	SOURCE2            1	0.0000
cg-c -o    70.21      122.31	SOURCE3            2	0.0000
c -c -h4   44.62      116.36	SOURCE4            5	0.5586
h4-cc-n    50.39      117.62	SOURCE3           53	0.9721
h4-cc-na   50.22      119.66	SOURCE3          294	2.4702
h4-cc-nc   50.00      120.03	SOURCE3           16	2.3863
h4-cc-nd   51.39      119.11	SOURCE3          135	1.6946
h4-cc-os   52.27      111.89	SOURCE3           61	2.3500
h4-cc-ss   42.95      117.75	SOURCE3           40	3.1156
h5-cc-n    50.84      115.72      CORR           20
h5-cc-na   49.76      122.10	SOURCE3           16	1.4626
h5-cc-nc   49.29      123.70	SOURCE3            6	0.3547
h5-cc-nd   50.13      125.38	SOURCE3           40	2.2157
h5-cc-os   51.30      116.33	SOURCE3           12	3.2919
h5-cc-ss   42.19      122.00	SOURCE3            6	0.7237
c -c -ha   44.85      115.43	SOURCE2            3	0.6549
ha-cc-na   49.82      121.50	SOURCE2            1	0.0000
ha-cc-nc   50.73      116.54	SOURCE3            5	1.4482
ha-cc-nd   51.41      118.88	SOURCE3           20	2.8923
ha-cc-os   52.49      110.86	SOURCE3            7	1.3846
ha-cc-pd   53.59      121.76	SOURCE3           84	same_as_ha-cd-pc
ha-cc-ss   42.26      121.64	SOURCE2            5	1.3276
ch-c -ch   65.44      115.38	SOURCE3            1	same_as_cg-c-cg
ch-c -ha   47.80      113.90	SOURCE2            1	same_as_cg-c-ha
ch-c -o    70.21      122.31	SOURCE3            2	same_as_cg-c-o
cl-c -cl   54.78      111.30	SOURCE2            1	0.0000
cl-c -f    59.05      112.00	SOURCE2            1	0.0000
cl-c -ha   40.42      109.90	SOURCE2            1	0.0000
cl-c -o    59.78      121.51	SOURCE3            6	1.6987
cl-c -s    56.74      127.60	SOURCE2            1	0.0000
c -c -n    67.53      112.14	SOURCE4           53	2.1247
na-cc-nc   70.72      121.62      CORR          231
na-cc-nd   74.78      112.02	SOURCE3           17	2.2434
na-cc-no   68.48      124.90	SOURCE4           48	0.7933
na-cc-oh   73.25      117.26	SOURCE4           16	0.9090
na-cc-sx   63.25      117.04	SOURCE4           13	0.4187
na-cc-sy   63.13      120.55	SOURCE4            7	1.7547
nc-cc-nd   73.35      115.96      CORR          222
nc-cc-nh   72.33      116.85      CORR           35
nc-cc-no   69.31      121.54	SOURCE4            7	0.9221
nc-cc-ss   64.63      119.86	SOURCE3            2	0.0000
nd-cc-nd   70.88      128.17	SOURCE4            7	0.0269
nd-cc-ne   69.29      129.66	SOURCE4            7	0.4306
nd-cc-nh   72.41      120.11	SOURCE3            5	0.9313
nd-cc-no   69.90      122.68	SOURCE4           16	0.3393
nd-cc-oh   72.93      121.54      CORR           22
nd-cc-os   73.85      116.29      CORR          209
nd-cc-sh   62.75      124.92	SOURCE4            5	0.9563
nd-cc-ss   66.51      114.51	SOURCE3            8	0.3449
nd-cc-sx   60.81      127.60	SOURCE4           14	1.1650
nd-cc-sy   62.75      123.08	SOURCE4           13	1.0531
ne-cc-ss   65.39      116.99	SOURCE4            7	0.1657
nh-cc-nh   72.93      115.96	SOURCE3            1	0.0000
nh-cc-os   72.96      116.69      CORR           25
nh-cc-ss   64.19      121.94      CORR           91
n -cc-n2   74.78      114.48	SOURCE4           15	2.3208
n -cc-na   70.47      122.14      CORR           59
n -cc-nc   69.35      125.66      CORR           64
n -cc-nd   71.12      122.98      CORR          229
n -cc-nh   72.22      116.87      CORR           79
no-cc-os   71.01      117.59	SOURCE4           62	0.2199
no-cc-ss   63.76      121.10	SOURCE4           10	0.0957
n -cc-ss   63.75      123.03      CORR           45
c -c -o    67.16      120.99	SOURCE4          233	2.0333
c -c -oh   68.20      113.23	SOURCE3            5	0.5615
c -c -os   68.18      111.39	SOURCE4           14	0.4038
os-cc-ss   61.99      132.01	SOURCE3            1	0.0000
ss-cc-ss   62.44      121.37      CORR           22
ss-cc-sy   61.51      121.70      CORR           39
cx-c -cx   85.45       64.60	SOURCE2            1	0.0000
cx-c -n    68.69      114.49	SOURCE4           23	1.4914
cx-c -o    68.88      122.82	SOURCE4           97	2.2075
cx-c -oh   70.49      112.32	SOURCE4           10	0.6413
cx-c -os   70.06      111.48	SOURCE4           16	1.3998
cy-c -cy   70.14       90.55	SOURCE2            2	2.4500
cy-c -n    75.43       91.54	SOURCE4          249	0.5104
cy-c -o    64.27      135.04	SOURCE4          253	1.3450
cy-c -oh   69.09      112.48	SOURCE4            5	1.0793
cy-c -os   74.55       94.89	SOURCE4            8	0.6016
c2-cd-c3   63.27      126.11	SOURCE3            2	0.0000
c2-cd-ca   65.34      124.66      CORR           16
c2-cd-cc   69.09      117.02	SOURCE3            2	same_as_c2-cc-cd
c2-cd-cd   66.24      121.77      CORR           32
c2-cd-ha   48.69      122.72	SOURCE3            2	same_as_c2-cc-ha
c2-cd-n    67.74      126.90	SOURCE3            1	same_as_c2-cc-n
c2-cd-os   70.10      120.79      CORR           13
c3-cd-ca   61.96      125.89      CORR          127
c3-cd-cc   64.81      119.45	SOURCE3           35	8.2040
c3-cd-cd   64.66      115.97	SOURCE3            4	3.0507
c3-cd-ce   65.34      117.84      CORR            2
c3-cd-ha   45.11      121.52	SOURCE3           32	3.2091
c3-cd-n2   65.80      126.87      CORR            9
c3-cd-n    66.33      119.11      CORR           68
c3-cd-na   65.50      122.78      CORR          632
c3-cd-nc   66.32      122.13      CORR          475
c3-cd-nd   65.90      120.94      CORR          309
c3-cd-os   67.54      116.88      CORR          203
c3-cd-ss   61.21      121.66      CORR          171
ca-cd-cc   68.23      113.51	SOURCE3           26	7.4229
ca-cd-cd   67.66      111.04	SOURCE3            9	7.9455
ca-cd-ce   65.09      125.10	SOURCE4            9	1.9265
ca-cd-h4   45.57      128.66	SOURCE3           10	3.1167
ca-cd-ha   46.40      124.04	SOURCE3           34	3.6691
ca-cd-n    68.46      117.67      CORR           18
ca-cd-na   67.03      123.45	SOURCE4           39	1.9138
ca-cd-nc   67.92      123.02      CORR          188
ca-cd-nd   67.69      120.67      CORR          162
ca-cd-oh   69.61      117.71      CORR           21
ca-cd-os   69.82      115.16      CORR          134
ca-cd-ss   62.30      120.51      CORR           43
c -cd-c2   65.60      120.92      CORR           22
c -cd-c3   63.60      117.42      CORR          126
c -cd-c    63.42      121.17      CORR           64
c -cd-ca   63.55      122.95	SOURCE3            1	same_as_c-cc-ca
c -cd-cc   65.25      121.42      CORR         1708
cc-cd-cc   67.89      120.23      CORR          133
cc-cd-cd   68.16      114.19	SOURCE3          517	6.5960
cc-cd-cf   63.67      128.41      CORR          210
cc-cd-ch   64.92      126.05	SOURCE4           30	1.4695
cc-cd-cl   57.46      123.70      CORR           62
cc-cd-cy   63.93      122.13	SOURCE4           10	0.8509
c -cd-cd   63.72      122.69	SOURCE3            2	0.0000
c -cd-cf   63.20      122.73      CORR           10
cc-cd-h4   47.19      129.11	SOURCE3          418	3.1355
cc-cd-ha   48.35      122.89	SOURCE3          584	2.9334
c -cd-cl   58.39      116.05      CORR           24
cc-cd-n    70.72      115.52	SOURCE3           52	1.3322
cc-cd-na   72.91      109.42	SOURCE3          265	2.6051
cc-cd-nc   69.42      123.82	SOURCE4           14	0.3678
cc-cd-nd   72.01      111.75      CORR         1101
cc-cd-nh   68.69      123.89      CORR          106
cc-cd-oh   69.56      123.89      CORR          106
cc-cd-os   69.96      120.30	SOURCE3           64	5.4354
cc-cd-ss   65.44      111.55      CORR          884
cc-cd-sy   60.54      124.91      CORR           41
cd-cd-cd   67.88      110.70	SOURCE3           54	3.4091
cd-cd-ce   65.88      122.59      CORR           39
cd-cd-cf   62.78      127.20      CORR           42
cd-cd-ch   63.63      126.15      CORR           27
cd-cd-cy   63.17      120.93	SOURCE4            6	1.2205
cd-cd-h4   45.56      129.47	SOURCE3          171	2.2734
cd-cd-ha   47.14      120.86      CORR         1751
cd-cd-n2   69.48      121.15      CORR           12
cd-cd-n    67.95      119.89	SOURCE3           36	0.2095
cd-cd-na   72.21      106.80	SOURCE3           33	same_as_cc-cc-na
cd-cd-nc   71.15      112.56	SOURCE3          141	4.2871
cd-cd-nd   67.53      121.69      CORR          105
cd-cd-nh   68.41      119.51      CORR          228
cd-cd-oh   68.53      121.96      CORR           27
cd-cd-os   69.34      117.23      CORR          211
cd-cd-pc   80.79      115.36	SOURCE3           84	3.2889
cd-cd-ss   62.45      120.12      CORR           31
ce-cd-nd   68.22      124.90	SOURCE4            5	2.3975
cf-cd-na   66.32      124.22      CORR           48
cf-cd-nc   67.80      121.51      CORR           37
cf-cd-nd   67.01      121.29      CORR           37
cf-cd-os   68.17      119.03      CORR           66
cf-cd-ss   61.83      121.44      CORR           38
c -cd-h4   46.77      118.19	SOURCE4            8	0.2226
c -cd-ha   46.99      117.02	SOURCE3           56	1.9713
cl-cd-nc   59.35      122.97      CORR            6
c -cd-n2   68.54      120.89      CORR            2
c -cd-n    68.11      116.32      CORR           21
c -cd-nc   67.50      121.67      CORR           47
c -cd-nd   66.19      123.47      CORR           24
c -cd-oh   70.04      113.64      CORR           53
c -cd-os   67.83      119.39      CORR           78
h4-cd-n    50.39      117.62	SOURCE3           53	0.9721
h4-cd-na   50.22      119.66	SOURCE3          294	2.4702
h4-cd-nc   51.39      119.11	SOURCE3          135	1.6946
h4-cd-nd   50.00      120.03	SOURCE3           16	2.3863
h4-cd-os   52.27      111.89	SOURCE3           61	2.3500
h4-cd-ss   42.95      117.75	SOURCE3           40	3.1156
h5-cd-n    50.84      115.72      CORR           20
h5-cd-na   49.76      122.10	SOURCE3           16	1.4626
h5-cd-nc   50.13      125.38	SOURCE3           40	2.2157
h5-cd-nd   49.29      123.70	SOURCE3            6	0.3547
h5-cd-os   51.30      116.33	SOURCE3           12	3.2919
h5-cd-ss   42.19      122.00	SOURCE3            6	0.7237
ha-cd-na   49.82      121.50	SOURCE2            1	same_as_ha-cc-na
ha-cd-nc   51.41      118.88	SOURCE3           20	2.8923
ha-cd-nd   50.73      116.54	SOURCE3            5	1.4482
ha-cd-os   52.49      110.86	SOURCE3            7	1.3846
ha-cd-pc   53.59      121.76	SOURCE3           84	2.2216
ha-cd-ss   42.26      121.64	SOURCE2            5	same_as_ha-cc-ss
na-cd-nc   74.78      112.02	SOURCE3           17	2.2434
na-cd-nd   70.72      121.62      CORR          231
na-cd-nh   72.43      116.98	SOURCE4           46	1.4937
na-cd-ss   67.07      111.46	SOURCE4           20	0.8600
nc-cd-nd   73.35      115.96      CORR          222
nc-cd-nh   72.41      120.11	SOURCE3            5	0.9313
nc-cd-oh   72.93      121.54      CORR           22
nc-cd-os   73.85      116.29      CORR          209
nc-cd-ss   66.51      114.51	SOURCE3            8	0.3449
nd-cd-nd   69.47      125.58	SOURCE4           13	0.4672
nd-cd-nh   72.33      116.85      CORR           35
nd-cd-ss   64.63      119.86	SOURCE3            2	same_as_nc-cc-ss
nh-cd-nh   72.93      115.96	SOURCE3            1	same_as_nh-cc-nh
nh-cd-os   72.96      116.69      CORR           25
nh-cd-ss   64.19      121.94      CORR           91
n -cd-na   70.47      122.14      CORR           59
n -cd-nc   71.12      122.98      CORR          229
n -cd-nd   69.35      125.66      CORR           64
n -cd-nh   72.22      116.87      CORR           79
n -cd-ss   63.75      123.03      CORR           45
oh-cd-os   75.54      111.61	SOURCE4            6	1.1909
os-cd-ss   61.99      132.01	SOURCE3            1	same_as_os-cc-ss
ss-cd-ss   62.44      121.37      CORR           22
ss-cd-sy   61.51      121.70      CORR           39
c2-ce-c3   64.30      122.89	SOURCE3            7	1.0449
c2-ce-ca   65.16      123.08	SOURCE3            6	2.1589
c2-ce-cc   65.62      123.27      CORR           72
c2-ce-ce   65.73      123.08	SOURCE3           12	0.6518
c2-ce-cg   66.66      121.67      CORR           21
c2-ce-cl   57.87      119.51	SOURCE4           24	1.4963
c2-ce-h4   48.64      125.58	SOURCE4           11	0.9381
c2-ce-ha   49.56      121.10	SOURCE3           46	2.4054
c2-ce-n1   72.67      117.85	SOURCE4            7	0.3180
c2-ce-n2   70.34      128.70	SOURCE3            1	0.0000
c2-ce-na   69.29      119.19	SOURCE4            5	0.8452
c2-ce-ne   69.73      118.32	SOURCE3            7	1.0468
c2-ce-oh   70.32      123.78	SOURCE4           10	1.8182
c2-ce-p2   77.91      118.24	SOURCE3            1	
c2-ce-pe   77.59      118.76	SOURCE3            8	2.3984
c2-ce-px   77.17      119.72	SOURCE3            6	0.5213
c2-ce-py   77.39      122.13	SOURCE3            5	3.1367
c2-ce-sx   61.64      119.87	SOURCE3            5	0.8557
c2-ce-sy   61.96      120.35	SOURCE3            5	0.5401
c3-ce-ca   62.76      119.28      CORR          178
c3-ce-cc   63.42      118.22      CORR           39
c3-ce-ce   63.80      116.99      CORR          244
c3-ce-cf   64.52      122.11      CORR          221
c3-ce-cg   63.79      118.48	SOURCE4            8	1.4756
c3-ce-n2   66.92      122.70      CORR           81
c3-ce-nf   67.26      120.75	SOURCE4            6	2.1938
c3-ce-nh   65.76      119.90	SOURCE4            5	0.9634
ca-ce-ca   63.94      117.58      CORR          112
ca-ce-cc   64.21      118.06      CORR           17
ca-ce-ce   63.84      119.62	SOURCE4           14	1.9171
ca-ce-cf   64.07      127.39      CORR          318
ca-ce-cl   57.99      114.22	SOURCE4            6	1.3164
ca-ce-h4   46.71      116.86	SOURCE4           74	0.9179
ca-ce-ha   47.07      115.16      CORR          345
ca-ce-n2   68.51      120.72	SOURCE3            1	0.0000
ca-ce-nf   67.74      122.66      CORR           22
ca-ce-nh   67.87      115.51	SOURCE4           93	0.9284
ca-ce-oh   68.85      116.37      CORR           11
ca-ce-os   68.60      115.58	SOURCE4            8	1.0735
ca-ce-ss   61.21      117.73	SOURCE4            5	1.1596
c -ce-c2   65.82      120.42	SOURCE3           13	1.8877
c -ce-c3   63.35      116.92      CORR          188
c -ce-c    62.59      122.38      CORR           23
c -ce-ca   63.79      117.98	SOURCE4            8	1.5129
cc-ce-cd   63.28      130.36	SOURCE4            5	2.3402
cc-ce-cf   64.87      126.20      CORR           88
c -ce-cd   63.81      126.07      CORR            2
c -ce-ce   63.46      120.89	SOURCE4           16	1.8719
c -ce-cf   64.26      126.41	SOURCE3            2	5.7847
c -ce-cg   64.57      118.32	SOURCE4           15	1.0595
cc-ce-h4   47.52      115.40	SOURCE4           29	0.8744
cc-ce-ha   47.53      115.45      CORR          113
c -ce-cl   57.67      115.40	SOURCE4            6	1.0958
cc-ce-n2   68.94      121.28      CORR           69
cc-ce-nh   67.31      119.17	SOURCE4            8	2.1378
c -ce-cy   72.72       88.22	SOURCE4           19	0.3234
cd-ce-ce   64.81      124.49      CORR           12
cd-ce-ha   49.97      115.48      CORR           39
ce-ce-ce   64.55      118.74	SOURCE3            1	0.0000
ce-ce-cf   65.46      124.19      CORR          341
ce-ce-cl   57.29      117.93	SOURCE4           12	0.2639
ce-ce-h4   47.06      117.97      CORR           19
ce-ce-ha   47.50      115.90	SOURCE3           12	0.4670
ce-ce-n1   66.79      127.15      CORR            4
ce-ce-n2   69.57      119.33      CORR           13
ce-ce-oh   69.29      116.89	SOURCE4           11	2.0380
cf-ce-cg   66.10      123.79      CORR           41
cf-ce-cy   60.53      137.74	SOURCE4           13	0.3952
cf-ce-h4   49.02      123.76	SOURCE4            5	1.0909
cf-ce-ha   50.21      118.12      CORR          655
cf-ce-n1   72.03      120.03	SOURCE4            6	1.9451
cf-ce-n    72.60      108.25      CORR           64
cf-ce-nh   69.48      121.52	SOURCE4           12	2.0106
cf-ce-oh   70.92      121.78      CORR           24
cg-ce-cg   65.58      118.26      CORR            7
cg-ce-ha   47.93      116.54      CORR           18
cg-ce-n1   69.49      119.50      CORR            2
cg-ce-n2   69.59      121.43	SOURCE4            6	0.8382
c -ce-ha   46.59      117.26	SOURCE3           11	2.7158
c -ce-n    66.20      118.62      CORR          137
c -ce-nh   67.79      115.62      CORR           19
c -ce-oh   68.34      117.92	SOURCE4            5	1.4580
c -ce-os   69.09      113.78	SOURCE4           21	1.8258
h4-ce-n1   52.58      116.36	SOURCE4            7	0.2182
h4-ce-n2   52.36      121.58      CORR          116
h4-ce-ne   49.72      115.81	SOURCE4            7	1.9836
ha-ce-n1   52.70      115.96      CORR            4
ha-ce-n2   52.85      119.51	SOURCE3            2	0.4623
ha-ce-ne   49.16      118.59	SOURCE3            5	1.1113
ha-ce-nh   50.62      114.99      CORR            2
ha-ce-p2   51.40      120.11	SOURCE3            1	
ha-ce-pe   51.44      119.33	SOURCE3            6	0.8966
ha-ce-px   51.66      117.90	SOURCE3            6	0.1809
ha-ce-py   52.32      118.72	SOURCE3            3	0.3064
ha-ce-sx   41.85      115.45	SOURCE3            3	0.6640
ha-ce-sy   42.34      114.86	SOURCE3            3	0.4717
n2-ce-nh   71.56      124.96      CORR           92
n2-ce-os   74.58      118.13	SOURCE4            6	0.1367
n2-ce-ss   64.40      117.23	SOURCE4            6	2.0518
ne-ce-ne   68.07      123.87	SOURCE3            1	0.0000
ne-ce-nh   71.89      112.91	SOURCE4           12	1.1263
nf-ce-nh   73.31      118.13	SOURCE4            6	0.5842
pe-ce-pe   92.40      129.79	SOURCE3            1	0.0000
py-ce-py  102.62      108.06	SOURCE3            1	0.0000
sx-ce-sx   60.61      120.32	SOURCE3            1	0.0000
sy-ce-sy   61.21      119.97	SOURCE3            1	0.0000
c2-cf-c3   64.30      122.89	SOURCE3            7	same_as_c2-ce-c3
c2-cf-ca   65.16      123.08	SOURCE3            6	same_as_c2-ce-ca
c2-cf-cd   65.62      123.27      CORR           72
c2-cf-cf   65.73      123.08	SOURCE3           12	same_as_c2-ce-ce
c2-cf-ch   66.66      121.67      CORR           21
c2-cf-ha   49.56      121.10	SOURCE3           46	same_as_c2-ce-ha
c2-cf-n2   70.34      128.70	SOURCE3            1	same_as_c2-ce-n2
c2-cf-nf   69.73      118.32	SOURCE3            7	same_as_c2-ce-ne
c2-cf-p2   77.91      118.24	SOURCE3            1	same_as_c2-ce-p2
c2-cf-pf   77.59      118.76	SOURCE3            8	same_as_c2-ce-pe
c2-cf-px   77.17      119.72	SOURCE3            6	same_as_c2-ce-px
c2-cf-py   77.39      122.13	SOURCE3            5	same_as_c2-ce-py
c2-cf-sx   61.64      119.87	SOURCE3            5	same_as_c2-ce-sx
c2-cf-sy   61.96      120.35	SOURCE3            5	same_as_c2-ce-sy
c3-cf-ca   62.76      119.28      CORR          178
c3-cf-cd   63.42      118.22      CORR           39
c3-cf-ce   64.52      122.11      CORR          221
c3-cf-cf   63.80      116.99      CORR          244
c3-cf-n2   66.92      122.70      CORR           81
ca-cf-ca   63.94      117.58      CORR          112
ca-cf-cc   62.70      130.80	SOURCE4           12	1.2696
ca-cf-cd   64.21      118.06      CORR           17
ca-cf-ce   64.07      127.39      CORR          318
ca-cf-ha   47.07      115.16      CORR          345
ca-cf-n2   68.51      120.72	SOURCE3            1	same_as_ca-ce-n2
ca-cf-ne   67.74      122.66      CORR           22
ca-cf-oh   68.85      116.37      CORR           11
c -cf-c2   65.82      120.42	SOURCE3           13	same_as_c-ce-c2
c -cf-c3   63.35      116.92      CORR          188
c -cf-c    62.59      122.38      CORR           23
c -cf-cc   63.81      126.07      CORR            2
cc-cf-cf   64.81      124.49      CORR           12
c -cf-cd   64.25      117.76	SOURCE4           10	1.2451
c -cf-ce   64.26      126.41	SOURCE3            2	same_as_c-ce-cf
cc-cf-ha   49.97      115.48      CORR           39
cd-cf-ce   64.87      126.20      CORR           88
cd-cf-ha   47.53      115.45      CORR          113
cd-cf-n2   68.94      121.28      CORR           69
ce-cf-cf   65.46      124.19      CORR          341
ce-cf-ch   66.10      123.79      CORR           41
ce-cf-ha   50.21      118.12      CORR          655
ce-cf-n    72.60      108.25      CORR           64
ce-cf-oh   70.92      121.78      CORR           24
cf-cf-cf   64.55      118.74	SOURCE3            1	same_as_ce-ce-ce
cf-cf-h4   47.06      117.97      CORR           19
cf-cf-ha   47.50      115.90	SOURCE3           12	0.4670
cf-cf-n1   66.79      127.15      CORR            4
cf-cf-n2   69.57      119.33      CORR           13
c -cf-ha   46.59      117.26	SOURCE3           11	2.7158
ch-cf-ch   65.58      118.26      CORR            7
ch-cf-ha   47.93      116.54      CORR           18
ch-cf-n1   69.49      119.50      CORR            2
c -cf-n2   70.16      114.88	SOURCE4            5	1.3647
c -cf-n    66.20      118.62      CORR          137
c -cf-nh   67.79      115.62      CORR           19
f -c -f    72.22      107.35	SOURCE2            2	0.2500
h4-cf-n2   52.36      121.58      CORR          116
h4-cf-ne   52.29      120.21	SOURCE4            6	0.8104
ha-cf-n1   52.70      115.96      CORR            4
ha-cf-n2   52.85      119.51	SOURCE3            2	same_as_ha-ce-n2
ha-cf-nf   49.16      118.59	SOURCE3            5	same_as_ha-ce-ne
ha-cf-nh   50.62      114.99      CORR            2
ha-cf-p2   51.40      120.11	SOURCE3            1	same_as_ha-ce-p2
ha-cf-pf   51.44      119.33	SOURCE3            6	same_as_ha-ce-pe
ha-cf-px   51.66      117.90	SOURCE3            6	same_as_ha-ce-px
ha-cf-py   52.32      118.72	SOURCE3            3	same_as_ha-ce-py
ha-cf-sx   41.85      115.45	SOURCE3            3	same_as_ha-ce-sx
ha-cf-sy   42.34      114.86	SOURCE3            3	same_as_ha-ce-sy
n2-cf-nh   71.56      124.96      CORR           92
nf-cf-nf   68.07      123.87	SOURCE3            1	same_as_ne-ce-ne
f -c -o    73.21      123.44	SOURCE3            1	
pf-cf-pf   92.40      129.79	SOURCE3            1	same_as_pe-ce-pe
py-cf-py  102.62      108.06	SOURCE3            1	same_as_py-ce-py
f -c -s    63.41      124.00	SOURCE2            1	0.0000
sx-cf-sx   60.61      120.32	SOURCE3            1	same_as_sx-ce-sx
sy-cf-sy   61.21      119.97	SOURCE3            1	same_as_sy-ce-sy
c1-cg-ca   56.52      179.52      CORR           19
c1-cg-cc   56.97      178.60	SOURCE4            6	0.3822
c1-cg-ce   56.95      178.05      CORR            7
c1-cg-cg   58.17      179.70      CORR           18
c1-cg-ne   62.73      170.02	SOURCE3            4	1.1724
c1-cg-pe   71.80      173.29	SOURCE3           11	4.9305
ca-cg-ch   56.91      179.64      CORR           13
ca-cg-n1   58.93      179.43      CORR          103
c -cg-c1   56.19      179.14	SOURCE3            2	0.0000
cc-cg-n1   59.43      178.54      CORR           50
ce-cg-ch   57.39      177.94      CORR           17
ce-cg-n1   59.39      177.97      CORR           67
n1-cg-ne   64.98      174.44      CORR           17
h4-c -o    54.28      120.93	SOURCE4          129	0.5769
h5-c -n    52.39      112.19	SOURCE4           33	0.4220
h5-c -o    53.89      123.26	SOURCE4           38	0.4806
ha-c -ha   37.86      115.61	SOURCE3            4	0.0458
ha-c -i    36.71      110.58	SOURCE3            1	0.0000
ha-c -n    52.40      112.37	SOURCE3            4	0.6424
ha-c -o    54.27      121.94	SOURCE3           51	2.3235
ha-c -oh   53.97      111.82	SOURCE3            4	1.9375
ha-c -os   53.24      110.34	SOURCE3            8	1.9344
ha-c -s    44.27      119.56	SOURCE3            3	0.7586
c1-ch-ca   56.52      179.52      CORR           19
c1-ch-cf   56.95      178.05      CORR            7
c1-ch-ch   58.17      179.70      CORR           18
c1-ch-nf   62.73      170.02	SOURCE3            4	same_as_c1-cg-ne
c1-ch-pf   71.80      173.29	SOURCE3           11	same_as_c1-cg-pe
ca-ch-cg   56.91      179.64      CORR           13
ca-ch-n1   58.93      179.43      CORR          103
c -ch-c1   56.19      179.14	SOURCE3            2	same_as_c-cg-c1
cd-ch-n1   59.43      178.54      CORR           50
cf-ch-cg   57.39      177.94      CORR           17
cf-ch-n1   59.39      177.97      CORR           67
cg-ch-ch   58.68      179.67	SOURCE4            7	0.1439
n1-ch-nf   64.98      174.44      CORR           17
i -c -i    59.79      116.45	SOURCE3            1	0.0000
i -c -o    55.51      122.02	SOURCE3            4	1.2961
f -cl-f     0.00       87.50	SOURCE2            1	estimated_force_constant
n2-c -n2   71.83      110.31	SOURCE3            1	
n2-c -o    73.02      122.50	SOURCE3            1	
n4-c -n4   64.71      114.64	SOURCE3            1	0.0000
n4-c -o    69.58      118.83	SOURCE3            4	3.8516
nc-c -o    73.92      122.97      CORR          121
nd-c -o    73.92      122.97      CORR          121
ne-c -ne   73.21      110.31      CORR            2
ne-c -o    72.96      125.91      CORR           42
nf-c -nf   73.21      110.31      CORR            2
nf-c -o    72.96      125.91      CORR           42
n -c -n    74.80      113.38	SOURCE4          635	1.4358
n -c -nc   72.35      117.05      CORR           77
n -c -nd   72.35      117.05      CORR           77
n -c -ne   74.43      110.37	SOURCE4           10	1.7492
n -c -o    75.83      122.03	SOURCE3          221	2.3565
n -c -oh   76.22      113.63	SOURCE4            5	1.1209
no-c -no   66.54      109.28	SOURCE3            1	
no-c -o    67.95      125.36	SOURCE3            1	
n -c -os   76.68      109.28	SOURCE4          318	0.8749
n -c -s    65.73      123.88	SOURCE3            5	1.2935
n -c -sh   65.61      112.61	SOURCE4            8	1.2601
n -c -ss   66.85      110.42	SOURCE4           59	1.5507
oh-c -oh   78.91      110.56	SOURCE3            2	0.5498
oh-c -s    66.64      123.44	SOURCE3            1	0.0000
o -c -o    78.17      130.38	SOURCE4          429	1.0315
o -c -oh   77.38      122.88	SOURCE3           33	2.1896
o -c -os   75.93      123.33	SOURCE4         1708	1.0632
o -c -p2   75.65      123.10	SOURCE3            1	
o -c -p3   77.08      120.79	SOURCE3            1	
o -c -p5   77.01      121.20	SOURCE4            8	1.2117
o -c -pe   75.23      123.02	SOURCE3            3	0.1404
o -c -pf   75.23      123.02	SOURCE3            3	same_as_o-c-pe
o -c -px   76.75      119.10	SOURCE3            1	0.0000
o -c -py   77.45      121.71	SOURCE4            5	0.3133
o -c -s4   61.24      121.15	SOURCE3            1	
o -c -s6   61.67      119.45	SOURCE3            1	
o -c -s    68.21      120.44	SOURCE3            2	0.0000
o -c -sh   64.19      121.41	SOURCE3            4	1.4052
os-c -os   76.45      111.38	SOURCE4           12	0.8309
o -c -ss   64.62      122.29	SOURCE3            7	1.9240
os-c -s    65.82      125.03	SOURCE4           18	0.9978
os-c -ss   66.30      113.63	SOURCE4            5	0.7367
o -c -sx   60.75      121.15	SOURCE3            5	3.6452
o -c -sy   61.88      119.32	SOURCE3            5	2.4495
p2-c -p2   94.44      113.75	SOURCE3            1	
p3-c -p3   93.55      118.04	SOURCE3            1	0.0000
p3-c -py  107.54       90.08	SOURCE3            1	0.0000
p5-c -p5   91.43      123.76	SOURCE3            1	
ca-cp-ca   67.11      118.33      CORR          526
ca-cp-cp   64.09      121.13      CORR          991
ca-cp-na   68.78      119.43	SOURCE4           21	0.6591
ca-cp-nb   69.19      121.65	SOURCE4           63	0.6564
cp-cp-cp   72.20       90.00	SOURCE3            4	0.0000
cp-cp-cq   62.64      124.47      CORR           10
cp-cp-nb   68.05      116.60	SOURCE4           88	1.1887
pe-c -pe   93.89      113.77	SOURCE3            1	0.0000
pf-c -pf   93.89      113.77	SOURCE3            1	same_as_pe-c-pe
nb-cp-nb   71.31      125.72	SOURCE4            5	0.6674
py-c -py   92.13      123.80	SOURCE3            1	0.0000
ca-cq-ca   67.11      118.33      CORR          526
ca-cq-cq   64.09      121.13      CORR          991
ca-cq-nb   69.19      121.65	SOURCE4           63	same as ca-cp-nb
cp-cq-cq   62.64      124.47      CORR           10
cq-cq-cq   72.20       90.00	SOURCE3            4	0.0000
cq-cq-nb   68.05      116.60	SOURCE4           88	same as cp-cp-nb
s4-c -s4   61.25      108.81	SOURCE3            1	
s6-c -s6   59.39      115.75	SOURCE3            1	
sh-c -sh   62.47      115.33	SOURCE3            1	0.0000
s -c -s    65.01      120.40	SOURCE3            2	1.2766
s -c -sh   62.29      122.76	SOURCE4           11	1.5734
s -c -ss   61.88      125.90	SOURCE3            1	0.0000
ss-c -ss   63.79      113.00	SOURCE3            1	0.0000
sx-c -sx   60.77      108.80	SOURCE3            1	0.0000
sy-c -sy   59.54      115.78	SOURCE3            1	0.0000
c2-cu-cx   58.56      148.21	SOURCE4            6	1.8305
c -cu-cu   94.97       62.60	SOURCE2            1	0.0000
cu-cu-cx  100.97       50.80	SOURCE2            1	0.0000
cu-cu-ha   46.11      147.73	SOURCE2            3	2.0950
cv-cv-cy   73.28       94.17	SOURCE3            2	0.0000
cv-cv-ha   47.30      133.70	SOURCE3            2	0.0000
cx-cv-cx   84.66       63.90	SOURCE2            1	0.0000
cy-cv-ha   42.89      132.14	SOURCE3            2	0.0000
c1-cx-cx   63.10      120.66	SOURCE4            9	0.9067
c2-cx-cx   62.33      120.54	SOURCE4           51	2.2377
c2-cx-h1   46.63      115.78	SOURCE4            8	0.2332
c2-cx-hc   46.77      115.10	SOURCE4           12	0.7463
c2-cx-os   67.14      116.17	SOURCE4           14	1.2782
c3-cx-c3   63.00      114.48	SOURCE4           46	1.9627
c3-cx-cx   61.82      120.06	SOURCE4          448	2.1467
c3-cx-h1   45.87      115.42	SOURCE4           89	1.1096
c3-cx-hc   46.12      114.16	SOURCE4           85	1.1118
c3-cx-n3   64.31      118.50	SOURCE4           17	2.4897
c3-cx-os   66.57      115.50	SOURCE4          161	1.3016
ca-cx-cx   61.86      122.18	SOURCE4           65	1.6898
ca-cx-h1   46.81      114.57	SOURCE4            7	0.6498
ca-cx-hc   47.05      113.41	SOURCE4           18	0.7843
ca-cx-oh   69.25      112.93	SOURCE3            1	0.0000
ca-cx-os   66.42      118.50	SOURCE4            6	0.7514
c -cx-c3   62.91      116.93	SOURCE4           18	1.8253
cc-cx-cx   62.90      119.31      CORR           39
cc-cx-hc   47.37      113.84	SOURCE4           15	0.6682
c -cx-cx   62.96      117.96	SOURCE4          147	1.8483
cd-cx-cx   62.90      119.31      CORR           39
c -cx-h1   46.27      117.25	SOURCE4           24	0.7935
c -cx-hc   46.42      116.53	SOURCE4           36	1.2830
cl-cx-cl   54.42      114.20	SOURCE2            1	0.0000
cl-cx-cx   56.53      120.10	SOURCE4           15	0.5917
cl-cx-h1   40.37      111.43	SOURCE3            1	0.0000
cl-cx-hc   39.60      115.80	SOURCE2            1	0.0000
c -cx-os   67.25      115.59	SOURCE4           36	0.8227
cu-cx-cu   91.53       54.60	SOURCE2            1	0.0000
cu-cx-cx   88.72       58.50	SOURCE4            7	0.1333
cu-cx-hc   45.49      118.09	SOURCE4            7	1.0126
cx-cx-cx   87.90       60.00	SOURCE4          681	0.6259
cx-cx-cy   67.54      100.53	SOURCE3            4	0.0000
cx-cx-f    64.53      117.93	SOURCE4            7	1.1613
cx-cx-h1   45.45      119.66	SOURCE3           12	0.4529
cx-cx-hc   45.79      117.92	SOURCE3           92	1.1927
cx-cx-hx   45.47      119.62	SOURCE4            9	0.1118
cx-cx-n3   91.17       59.59	SOURCE4          154	0.3104
cx-cx-na   62.94      125.85	SOURCE4           16	2.0385
cx-cx-nh   92.03       59.15	SOURCE4          116	0.6758
cx-cx-os   93.61       59.07	SOURCE4          306	0.5253
cy-cx-hc   43.98      125.43	SOURCE3            2	0.0000
f -cx-f    70.61      106.90	SOURCE2            2	1.4000
f -cx-h1   50.35      111.68	SOURCE3            1	0.0000
f -cx-hc   50.22      112.30	SOURCE2            1	0.0000
h1-cx-h1   38.38      115.45	SOURCE4          230	0.3302
h1-cx-n3   47.97      116.43	SOURCE4          173	1.4531
h1-cx-n    49.06      115.42	SOURCE4           12	1.0443
h1-cx-na   49.96      108.67	SOURCE4            8	1.6134
h1-cx-nh   48.50      116.32	SOURCE4          151	1.0310
h1-cx-os   50.01      115.17	SOURCE3            8	0.0226
h2-cx-h2   37.87      119.43	SOURCE3            1	0.0000
h2-cx-n2   47.55      117.18	SOURCE3            4	0.0000
hc-cx-hc   38.58      114.47	SOURCE3           19	0.3295
hc-cx-os   50.25      114.10	SOURCE2            1	0.0000
hx-cx-n4   49.89      114.47	SOURCE4            8	0.1059
n2-cx-n2  102.06       50.16	SOURCE3            1	0.0000
n -cx-oh   70.16      119.75	SOURCE3            2	0.0000
n -cx-os   92.71       65.98	SOURCE3            1	0.0000
oh-cx-oh   76.67      107.85	SOURCE3            1	0.0000
oh-cx-os   71.64      118.12	SOURCE3            4	1.3581
os-cx-os   70.90      115.84	SOURCE4            7	2.0760
c2-cy-cy   66.57      100.40	SOURCE2            1	0.0000
c3-cy-c3   63.19      111.58	SOURCE4           15	1.0060
c3-cy-cy   60.76      118.70	SOURCE4          293	1.8510
c3-cy-h1   46.16      111.77	SOURCE4          119	0.4412
c3-cy-hc   46.21      111.55	SOURCE3            5	0.6276
c3-cy-n3   65.28      112.92	SOURCE3            2	0.0000
c3-cy-n    68.32      104.05	SOURCE4          122	0.5745
c3-cy-os   66.99      111.96	SOURCE4           11	1.0668
c -cy-c3   61.78      116.72	SOURCE4          129	0.5236
cc-cy-cy   60.58      121.17      CORR           19
c -cy-cy   71.81       84.99	SOURCE4          263	0.6952
cd-cy-cy   60.58      121.17      CORR           19
ce-cy-h2   45.50      117.25	SOURCE4           17	0.5351
ce-cy-n    74.69       88.02	SOURCE4           14	0.1416
ce-cy-ss   58.47      121.33	SOURCE4           13	0.1599
c -cy-h1   45.89      113.10	SOURCE4           71	0.7655
c -cy-hc   45.75      113.85	SOURCE3            8	0.2067
cl-cy-cy   57.58      112.00	SOURCE3            2	0.0000
cl-cy-h1   40.98      106.59	SOURCE3            1	0.0000
cl-cy-hc   39.62      114.00	SOURCE2            1	0.0000
c -cy-n    64.32      117.39	SOURCE4           70	1.0742
c -cy-os   66.27      114.42	SOURCE4            6	1.2052
cv-cy-cy   71.46       86.67	SOURCE4            6	1.1600
cv-cy-hc   46.06      114.47	SOURCE4            7	0.4307
cx-cy-cy   66.08      101.23	SOURCE3            4	0.0000
cx-cy-hc   45.25      118.30	SOURCE2            3	5.7799
cy-cy-cy   70.16       87.61	SOURCE3           32	1.5407
cy-cy-f    64.55      112.87	SOURCE4           13	1.6772
cy-cy-h1   44.87      114.84	SOURCE3           20	2.5651
cy-cy-h2   44.51      116.77	SOURCE4           83	0.8683
cy-cy-hc   44.82      115.14	SOURCE3          114	0.8364
cy-cy-n3   73.47       87.58	SOURCE3            4	0.6135
cy-cy-n    65.22      112.13	SOURCE3           31	2.0700
cy-cy-na   63.12      119.70	SOURCE4            9	0.3333
cy-cy-oh   66.00      114.19	SOURCE3            4	0.0000
cy-cy-os   66.41      111.77	SOURCE4           18	2.1334
cy-cy-s6   58.93      117.46	SOURCE4            7	1.2423
cy-cy-ss   58.83      118.18	SOURCE4           55	0.9860
h1-cy-h1   39.01      109.72	SOURCE3            6	0.8087
h1-cy-n3   48.21      113.36	SOURCE3            6	1.4509
h1-cy-n    49.10      111.18	SOURCE4          141	0.5848
h1-cy-oh   50.89      111.49	SOURCE3            2	0.0000
h1-cy-os   50.53      110.94	SOURCE3            8	0.6522
h1-cy-s6   41.05      112.57	SOURCE4            5	1.2943
h2-cy-n    48.42      114.44	SOURCE4           88	0.7114
h2-cy-os   50.97      109.19	SOURCE4            6	0.4162
h2-cy-s6   42.11      106.85	SOURCE4            6	0.3975
h2-cy-ss   41.64      109.73	SOURCE4           92	0.7424
hc-cy-hc   39.24      109.04	SOURCE3           28	0.5962
n -cy-os   71.62      107.50	SOURCE4            9	2.3773
n -cy-s6   65.24      103.45	SOURCE4            6	0.7197
n -cy-ss   64.81      105.12	SOURCE4           69	0.3987
nh-cz-nh   72.97      120.17	SOURCE4           26	0.3964
br-n1-c1   51.10      180.00	HF/6-31G*          1	
c1-n1-c1   64.91      179.92	HF/6-31G*          1	
c1-n1-c2   60.25      177.73	HF/6-31G*          1	
c1-n1-c3   54.83      180.00	HF/6-31G*          1	
c1-n1-ca   56.97      179.99	HF/6-31G*          1	
c1-n1-cl   50.10      179.95	HF/6-31G*          1	
c1-n1-f    55.86      179.96	HF/6-31G*          1	
c1-n1-hn   45.62      179.98	HF/6-31G*          1	
c1-n1-i    46.23      179.95	HF/6-31G*          1	
c1-n1-n1   66.89      180.00	HF/6-31G*          1	
c1-n1-n2   65.70      171.56	HF/6-31G*          1	
c1-n1-n3   60.69      175.59	HF/6-31G*          1	
c1-n1-n4   59.68      179.69	HF/6-31G*          1	
c1-n1-na   59.95      180.00	HF/6-31G*          1	
c1-n1-nh   60.88      176.35	HF/6-31G*          1	
c1-n1-o    62.62      179.95	HF/6-31G*          1	
c1-n1-oh   62.88      174.31	HF/6-31G*          1	
c1-n1-os   62.15      176.61	HF/6-31G*          1	
c1-n1-p2   68.11      172.83	HF/6-31G*          1	
c1-n1-p3   68.68      173.51	HF/6-31G*          1	
c1-n1-p4   67.87      173.64	HF/6-31G*          1	
c1-n1-p5   71.49      177.28	HF/6-31G*          1	
c1-n1-s2   60.33      178.11	HF/6-31G*          1	
c1-n1-s4   55.20      169.60	HF/6-31G*          1	
c1-n1-s    53.31      179.99	HF/6-31G*          1	
c1-n1-s6   61.81      175.92	HF/6-31G*          1	
c1-n1-sh   55.72      174.25	HF/6-31G*          1	
c1-n1-ss   55.44      176.06	HF/6-31G*          1	
c2-n1-n1   61.58      180.00	HF/6-31G*          1	
c2-n1-o    73.09      116.94	SOURCE3            2	0.0060
c2-n1-s    64.71      118.00	SOURCE3            2	0.0121
c3-n1-n1   56.30      180.00	HF/6-31G*          1	
ca-n1-n1   58.54      180.00	HF/6-31G*          1	
ce-n1-o    71.28      122.40      CORR            2
ce-n1-s    64.84      117.34      CORR            2
cf-n1-o    71.28      122.40      CORR            2
cf-n1-s    64.84      117.34      CORR            2
cl-n1-n1   51.37      179.94	HF/6-31G*          1	
f -n1-n1   57.39      179.93	HF/6-31G*          1	
hn-n1-n1   47.14      179.91	HF/6-31G*          1	
i -n1-n1   47.26      179.94	HF/6-31G*          1	
n1-n1-n1   68.97      179.97	HF/6-31G*          1	
n1-n1-n2   67.65      171.57	HF/6-31G*          1	
n1-n1-n3   62.49      175.09	HF/6-31G*          1	
n1-n1-n4   61.31      179.91	HF/6-31G*          1	
n1-n1-na   61.63      179.97	HF/6-31G*          1	
n1-n1-nh   62.66      176.00	HF/6-31G*          1	
n1-n1-o    64.43      179.94	HF/6-31G*          1	
n1-n1-oh   64.78      173.77	HF/6-31G*          1	
n1-n1-os   64.01      176.12	HF/6-31G*          1	
n1-n1-p2   69.42      174.71	HF/6-31G*          1	
n1-n1-p3   70.24      174.27	HF/6-31G*          1	
n1-n1-s    54.64      180.00	SOURCE3            1	0.0000
n1-n1-sh   57.01      175.07	HF/6-31G*          1	
n1-n1-ss   56.92      175.61	HF/6-31G*          1	
o -n1-p2   84.67      116.05	SOURCE3            1	0.0000
p2-n1-s    80.34      119.93	SOURCE3            1	0.0000
br-n2-br   63.89      106.60	SOURCE3            1	
br-n2-c2   59.13      112.40	SOURCE3            1	0.0000
br-n2-n2   61.08      110.42	SOURCE3            1	0.0000
br-n2-o    60.10      114.47	SOURCE3            1	0.0000
br-n2-p2   80.05      111.03	SOURCE3            1	0.0000
br-n2-s    62.40      115.78	SOURCE3            1	0.0000
c1-n2-c1   74.41      121.10	SOURCE3            1	
c1-n2-c3   58.67      151.88	SOURCE3            4	15.8282
c1-n2-cl   55.36      118.80	SOURCE2            1	0.0000
c1-n2-hn   51.47      126.50	SOURCE2            3	7.6267
c1-n2-n2   76.75      113.40	SOURCE3            1	
c1-n2-o    79.20      113.59	SOURCE3            1	
c1-n2-p2   84.76      119.57	SOURCE3            1	
c1-n2-s    69.80      117.67	SOURCE3            1	
c2-n2-c2   70.76      118.18	SOURCE3            1	
c2-n2-c3   66.13      115.30	SOURCE3            8	4.2940
c2-n2-ca   69.83      119.94	SOURCE3            1	
c2-n2-cl   56.69      112.64	SOURCE3            1	0.0000
c2-n2-f    68.30      108.14	SOURCE3            1	0.0000
c2-n2-hn   52.63      110.33	SOURCE3            9	0.6498
c2-n2-i    51.86      114.74	SOURCE3            2	0.0139
c2-n2-n1   75.45      115.09	HF/6-31G*          1	
c2-n2-n2   77.94      103.59	SOURCE3            2	0.0000
c2-n2-n3   71.34      118.14	SOURCE3            1	
c2-n2-n4   62.39      112.22	SOURCE3            3	0.0406
c2-n2-n    70.16      117.98	SOURCE4           11	0.9019
c2-n2-na   70.35      117.58	SOURCE3            8	1.6671
c2-n2-nh   70.71      117.61	SOURCE3            6	3.2642
c2-n2-no   64.22      111.54	SOURCE3            1	0.0000
c2-n2-o    75.47      116.94	SOURCE3            1	
c2-n2-oh   72.08      110.89	SOURCE4           22	1.2709
c2-n2-os   71.83      110.51	SOURCE4           13	0.7888
c2-n2-p2   85.03      116.00	SOURCE3            1	
c2-n2-p3   77.54      119.30	SOURCE3            3	2.8489
c2-n2-p4   79.28      118.77	SOURCE3            1	
c2-n2-s4   68.12      112.29	SOURCE3            1	
c2-n2-s6   68.85      116.24	SOURCE3            1	
c2-n2-s    68.67      118.00	SOURCE3            1	
c2-n2-sh   63.09      115.48	SOURCE3            1	0.0000
c2-n2-ss   64.97      118.04	SOURCE3            4	2.2804
c3-n2-c3   63.76      110.70	SOURCE3            1	
c3-n2-ca   65.97      114.95	SOURCE4            5	0.9744
c3-n2-ce   65.37      118.53      CORR          123
c3-n2-cf   65.37      118.53      CORR          123
c3-n2-hn   45.18      118.40	SOURCE3            1	
c3-n2-n1   68.64      116.20	SOURCE4           12	0.5407
c3-n2-n2   69.29      111.18	SOURCE3            7	0.4349
c3-n2-nh   68.08      109.99	SOURCE3            1	0.0000
c3-n2-o    70.29      112.40	SOURCE2            1	0.0000
c3-n2-p2   82.11      114.21	SOURCE3            2	2.2772
c3-n2-s6   66.28      113.84	SOURCE3            1	0.0000
c3-n2-s    65.70      116.72	SOURCE3            1	0.0000
ca-n2-ca   71.79      112.20	SOURCE3            1	
ca-n2-hn   50.01      120.00	SOURCE3            1	
ca-n2-n2   74.00      113.53	SOURCE3            1	
ca-n2-o    75.26      116.00	SOURCE2            1	0.0000
ca-n2-p2   84.03      118.11	SOURCE3            1	
ca-n2-s    67.84      120.11	SOURCE3            1	
c -n2-c2   66.22      120.97	SOURCE3            1	
c -n2-c    62.71      123.80	SOURCE3            1	
c -n2-ca   66.05      120.50	SOURCE3            1	
cc-n2-cl   55.90      115.79      CORR            2
cc-n2-hn   52.42      110.72      CORR           20
cc-n2-na   73.01      108.92	SOURCE4            9	1.6245
cc-n2-nh   70.37      118.47	SOURCE4            6	1.7995
cd-n2-cl   55.90      115.79      CORR            2
cd-n2-hn   52.42      110.72      CORR           20
ce-n2-hn   52.74      111.05      CORR           69
ce-n2-n    70.35      118.04      CORR          101
ce-n2-nh   70.64      118.57      CORR           54
ce-n2-o    77.37      112.16	SOURCE3            1	
ce-n2-oh   71.48      113.38      CORR           37
ce-n2-os   71.23      112.97      CORR           40
ce-n2-s    69.30      116.28	SOURCE3            1	
cf-n2-hn   52.74      111.05      CORR           69
cf-n2-n    70.35      118.04      CORR          101
cf-n2-nh   70.64      118.57      CORR           54
cf-n2-o    77.37      112.16	SOURCE3            1	same_as_ce-n2-o
cf-n2-oh   71.48      113.38      CORR           37
cf-n2-os   71.23      112.97      CORR           40
cf-n2-s    69.30      116.28	SOURCE3            1	same_as_ce-n2-s
cl-n2-n1   59.29      108.70	SOURCE2            1	0.0000
cl-n2-n2   58.70      110.47	SOURCE3            1	0.0000
cl-n2-o    58.23      114.03	SOURCE3            1	
cl-n2-p2   73.98      112.98	SOURCE3            1	0.0000
cl-n2-s    58.50      115.77	SOURCE3            1	0.0000
cx-n2-n2   90.46       64.92	SOURCE3            2	0.0000
f -n2-n2   68.29      114.60	SOURCE2            1	0.0000
f -n2-o    71.17      110.10	SOURCE2            1	0.0000
f -n2-p2   84.30      107.10	SOURCE3            1	0.0000
f -n2-s    67.14      110.73	SOURCE3            1	0.0000
hn-n2-hn   38.61      120.00	SOURCE3            1	
hn-n2-n1   55.33      114.10	SOURCE2            1	0.0000
hn-n2-n2   55.84      105.01	SOURCE3           19	1.5183
hn-n2-ne   54.69      108.56	SOURCE3           29	5.5708
hn-n2-nf   54.69      108.56	SOURCE3           29	same_as_hn-n2-ne
hn-n2-o    57.61      107.37	SOURCE3            1	0.0000
hn-n2-p2   58.61      112.09	SOURCE3           18	4.0663
hn-n2-p4   54.50      111.33	SOURCE3            1	0.0000
hn-n2-p5   56.32      122.34	SOURCE3            1	0.0000
hn-n2-pe   61.28      111.41	SOURCE3           20	4.9895
hn-n2-pf   61.28      111.41	SOURCE3           20	same_as_hn-n2-pe
hn-n2-s2   48.34      115.80	SOURCE2            1	0.0000
hn-n2-s4   46.34      111.21	SOURCE3            1	0.0000
hn-n2-s    49.11      108.17	SOURCE3            1	0.0000
hn-n2-s6   47.82      112.59	SOURCE3            2	0.0000
i -n2-n2   53.71      111.79	SOURCE3            1	0.0000
i -n2-o    52.33      116.82	SOURCE3            1	0.0000
i -n2-p2   72.31      113.26	SOURCE3            1	0.0000
i -n2-s    56.35      116.85	SOURCE3            1	0.0000
n1-n2-n1   80.82      112.00	HF/6-31G*          1	
n2-n2-n1   62.28      180.00	dac_for_azides     0	
n2-n2-n2   78.20      109.49	SOURCE3            2	0.0000
n2-n2-n3   76.59      108.88	SOURCE3            1	
n2-n2-n4   65.78      106.45	SOURCE3            1	0.0000
n2-n2-na   74.18      112.23	SOURCE3            1	
n2-n2-nh   74.76      111.70	SOURCE3            5	0.3475
n2-n2-no   67.68      105.97	SOURCE3            1	0.0000
n2-n2-o    80.17      110.43	SOURCE3            1	
n2-n2-oh   74.02      111.51	SOURCE3            1	0.0000
n2-n2-os   74.69      108.38	SOURCE3            1	0.0000
n2-n2-p2   90.07      109.15	SOURCE3            1	
n2-n2-p3   81.73      113.05	SOURCE3            1	0.0000
n2-n2-p4   81.37      118.77	SOURCE3            1	
n2-n2-p5   89.80      110.46	SOURCE3            1	
n2-n2-s4   71.60      107.30	SOURCE3            1	
n2-n2-s6   72.35      111.25	SOURCE3            1	
n2-n2-s    71.24      115.91	SOURCE3            1	
n2-n2-sh   66.00      111.10	SOURCE3            1	0.0000
n2-n2-ss   68.46      112.14	SOURCE3            1	0.0000
n3-n2-n3   72.95      115.07	SOURCE3            1	
n3-n2-o    76.86      114.00	SOURCE2            1	0.0000
n3-n2-p2   86.69      115.34	SOURCE3            1	
n3-n2-s    69.96      117.13	SOURCE3            1	
n4-n2-n4   59.97      106.70	SOURCE3            1	
n4-n2-o    64.86      112.20	SOURCE3            1	0.0000
n4-n2-p2   79.54      113.07	SOURCE3            1	0.0000
n4-n2-s    62.44      118.50	SOURCE3            1	0.0000
na-n2-na   73.47      107.00	SOURCE3            1	
na-n2-o    75.74      113.09	SOURCE3            1	0.0000
na-n2-p2   84.58      119.16	SOURCE3            1	0.0000
na-n2-s    68.94      118.26	SOURCE3            1	0.0000
ne-n2-nh   74.13      113.09      CORR           12
ne-n2-o    79.97      110.31	SOURCE3            1	
ne-n2-s    71.04      116.22	SOURCE3            1	
nf-n2-nh   74.13      113.09      CORR           12
nf-n2-o    79.97      110.31	SOURCE3            1	same_as_ne-n2-o
nf-n2-s    71.04      116.22	SOURCE3            1	same_as_ne-n2-s
nh-n2-nh   69.67      121.20	SOURCE3            1	
nh-n2-o    76.02      113.60	SOURCE4           13	1.0945
nh-n2-p2   84.93      118.83	SOURCE3            2	0.1024
nh-n2-s    69.56      116.90	SOURCE3            2	0.2276
n -n2-n2   75.48      108.18	SOURCE4            8	0.3496
n -n2-o    74.99      115.10	SOURCE4           31	0.2796
no-n2-no   62.81      103.70	SOURCE3            1	
no-n2-o    70.40      100.76	SOURCE3            1	0.0000
no-n2-p2   81.32      111.95	SOURCE3            1	0.0000
n -n2-p2   85.20      117.30	SOURCE3            1	0.0000
n -n2-s    69.64      115.74	SOURCE3            1	0.0000
oh-n2-oh   74.84      101.70	SOURCE3            1	
oh-n2-p2   86.05      115.11	SOURCE3            1	0.0000
oh-n2-s    69.52      116.08	SOURCE3            1	0.0000
o -n2-o    81.02      115.37	SOURCE3            1	
o -n2-oh   75.56      112.15	SOURCE2            2	1.4500
o -n2-os   75.73      110.35	SOURCE3            2	0.0042
o -n2-p2   88.65      116.08	SOURCE3            1	
o -n2-p3   82.37      113.43	SOURCE3            1	0.0000
o -n2-p4   85.23      110.61	SOURCE3            1	
o -n2-p5   91.73      109.11	SOURCE3            1	
o -n2-pe   85.18      134.56	SOURCE3            1	
o -n2-pf   85.18      134.56	SOURCE3            1	same_as_o-n2-pe
o -n2-s4   72.12      108.91	SOURCE3            1	
o -n2-s6   73.56      111.34	SOURCE3            1	
o -n2-s    72.09      117.18	SOURCE3            1	
o -n2-sh   65.55      114.98	SOURCE3            1	0.0000
os-n2-os   71.25      110.29	SOURCE3            1	
os-n2-p2   87.70      110.20	SOURCE3            1	0.0000
o -n2-ss   68.39      115.34	SOURCE3            1	0.0000
os-n2-s    70.47      112.23	SOURCE3            1	0.0000
p2-n2-p2  107.12      116.80	SOURCE3            1	
p2-n2-p3   98.43      124.48	SOURCE3            1	0.0000
p2-n2-p4   98.27      128.37	SOURCE3            1	
p2-n2-p5  104.38      123.47	SOURCE3            1	
p2-n2-s4   86.26      112.10	SOURCE3            1	
p2-n2-s6   86.44      115.70	SOURCE3            1	
p2-n2-s    85.91      117.84	SOURCE3            1	
p2-n2-sh   80.45      118.45	SOURCE3            1	0.0000
p2-n2-ss   82.01      120.43	SOURCE3            1	0.0000
p3-n2-p3   96.00      120.40	SOURCE3            1	
p3-n2-s    80.08      120.86	SOURCE3            1	0.0000
p4-n2-s    77.83      131.84	SOURCE3            1	
p5-n2-p5  105.81      120.60	SOURCE3            1	
p5-n2-s    85.34      119.89	SOURCE3            1	
pe-n2-s    88.59      115.73	SOURCE3            1	
pf-n2-s    88.59      115.73	SOURCE3            1	same_as_pe-n2-s
s4-n2-s4   66.00      119.18	SOURCE3            1	
s4-n2-s6   67.18      119.18	SOURCE3            1	
s6-n2-s6   68.49      119.18	SOURCE3            1	
sh-n2-sh   59.95      123.93	SOURCE3            1	
sh-n2-ss   61.33      123.93	SOURCE3            1	
s -n2-s    68.47      120.88	SOURCE3            1	
s -n2-s4   69.20      113.00	SOURCE3            1	
s -n2-s6   68.60      119.61	SOURCE3            1	
s -n2-sh   63.58      122.05	SOURCE3            1	0.0000
s -n2-ss   66.58      118.19	SOURCE3            1	0.0000
ss-n2-ss   62.92      123.93	SOURCE3            1	
br-n3-br   66.54      107.15	SOURCE3            1	0.0000
br-n3-c3   62.70      106.93	SOURCE3            2	0.0000
c1-n3-c1   64.09      123.34	SOURCE3            1	
c1-n3-f    68.22      104.70	SOURCE2            1	0.0000
c1-n3-hn   47.74      118.31	SOURCE3            1	
c1-n3-o    70.01      116.63	SOURCE3            1	
c2-n3-c2   66.22      124.68	SOURCE3            1	
c2-n3-hn   49.11      119.38	SOURCE3            1	
c3-n3-c3   64.01      110.90	SOURCE3           40	2.3048
c3-n3-cl   57.82      107.23	SOURCE3            3	0.3673
c3-n3-cx   62.45      116.32	SOURCE4           24	0.5119
c3-n3-cy   61.69      118.26	SOURCE4           14	0.8788
c3-n3-f    66.81      103.13	SOURCE3            2	0.0000
c3-n3-hn   47.13      109.92	SOURCE3          120	2.2590
c3-n3-i    56.98      108.48	SOURCE3            2	0.0000
c3-n3-n2   66.23      118.75	SOURCE2            2	2.6500
c3-n3-n3   66.76      108.15	SOURCE3           15	1.3999
c3-n3-n4   67.18      109.65	SOURCE3            3	0.1146
c3-n3-n    66.67      111.75	SOURCE4           50	1.6777
c3-n3-nh   66.37      111.89	SOURCE4           21	1.3006
c3-n3-no   66.02      111.27	SOURCE3            1	0.0000
c3-n3-o    68.68      113.31	SOURCE3            5	8.9081
c3-n3-oh   69.07      106.14	SOURCE4           14	1.1040
c3-n3-os   68.48      104.95	SOURCE4            9	0.9687
c3-n3-p3   75.79      121.93	SOURCE3            3	5.6009
c3-n3-p5   78.53      119.81	SOURCE4           58	1.8367
c3-n3-s4   61.45      112.91	SOURCE3            3	0.8983
c3-n3-s6   63.67      116.57	SOURCE4           73	1.8772
c3-n3-s    61.46      110.02	SOURCE3            1	0.0000
c3-n3-sh   62.06      112.70	SOURCE3            1	0.0000
c3-n3-ss   61.59      116.01	SOURCE3            3	1.1944
c3-n3-sy   62.43      115.27	SOURCE4          108	1.7647
cl-n3-cl   53.49      108.28	SOURCE3            1	0.0000
cl-n3-hn   39.61      104.39	SOURCE3            2	0.0000
cl-n3-n3   59.29      107.65	SOURCE3            1	0.0000
cx-n3-cx   86.39       60.71	SOURCE4           57	0.2359
cx-n3-hn   47.15      109.57	SOURCE4           26	0.7439
cx-n3-p5   78.66      119.32	SOURCE4           71	1.1948
cx-n3-py   76.73      121.75	SOURCE4           10	1.0295
cy-n3-cy   70.04       90.87	SOURCE4           10	0.5777
cy-n3-hn   46.25      112.12	SOURCE4            9	1.9058
f -n3-f    67.71      102.22	SOURCE2            4	0.7562
f -n3-hn   50.78       99.80	SOURCE2            1	0.0000
hn-n3-hn   41.30      107.13	SOURCE3           44	1.9687
hn-n3-i    35.43      109.98	SOURCE3            2	0.0000
hn-n3-n1   52.05      110.17	HF/6-31G*          1	
hn-n3-n2   51.40      115.94	SOURCE3            1	
hn-n3-n3   50.16      103.98	SOURCE3           18	1.8593
hn-n3-n4   50.87      106.40	SOURCE3            5	0.5863
hn-n3-n    51.02      106.57	SOURCE3            6	1.0767
hn-n3-na   50.32      107.89	SOURCE3            1	
hn-n3-nh   50.44      107.39	SOURCE3           11	1.6294
hn-n3-no   50.25      104.78	SOURCE3            3	1.1126
hn-n3-o    53.14      113.32	SOURCE3            3	4.3945
hn-n3-oh   53.08      101.11	SOURCE3            4	0.9921
hn-n3-os   51.67      100.92	SOURCE3            6	0.7295
hn-n3-p2   54.24      120.26	SOURCE3            1	
hn-n3-p3   52.93      116.89	SOURCE3            9	3.8816
hn-n3-p4   54.97      113.05	SOURCE3            2	0.0000
hn-n3-p5   56.04      113.68	SOURCE3            6	2.1781
hn-n3-s4   42.47      108.93	SOURCE3            7	1.7819
hn-n3-s    41.53      109.47	SOURCE3            1	
hn-n3-s6   46.06      109.33	SOURCE4           86	0.9610
hn-n3-sh   43.12      108.67	SOURCE3            3	2.5025
hn-n3-ss   43.36      109.85	SOURCE3            5	2.3215
hn-n3-sy   44.15      109.49	SOURCE4          278	0.7897
i -n3-i    60.04      111.27	SOURCE3            1	0.0000
n1-n3-n1   72.40      113.21	HF/6-31G*          1	
n2-n3-n2   71.82      118.73	SOURCE3            1	
n2-n3-o    74.13      114.91	SOURCE3            1	
n3-n3-n3   69.57      105.71	SOURCE3            3	0.3561
n4-n3-n4   69.04      113.48	SOURCE3            1	0.0000
n4-n3-nh   70.91      107.14	SOURCE3            1	
na-n3-na   69.21      112.00	SOURCE3            1	
nh-n3-nh   70.75      107.15	SOURCE3            1	0.0000
n -n3-n    70.25      110.55	SOURCE3            1	0.0000
no-n3-no   67.04      115.26	SOURCE3            1	0.0000
oh-n3-oh   72.79      107.18	SOURCE3            1	0.0000
o -n3-o    71.89      126.14	SOURCE3            1	
o -n3-p2   84.34      117.02	SOURCE3            1	
o -n3-p4   83.38      116.65	SOURCE3            1	
o -n3-s4   64.56      114.09	SOURCE3            1	
o -n3-s6   68.82      113.80	SOURCE3            1	
o -n3-s    62.04      119.81	SOURCE3            1	
os-n3-os   70.79      106.52	SOURCE3            1	0.0000
p2-n3-p2   97.53      130.13	SOURCE3            1	
p3-n3-p3   98.56      118.74	SOURCE3            3	3.3755
p4-n3-p4  101.51      116.35	SOURCE3            1	
p5-n3-p5  102.24      119.42	SOURCE3            1	0.0000
s4-n3-s4   60.13      120.02	SOURCE3            1	0.0000
s4-n3-s6   61.99      120.95	SOURCE3            1	
s6-n3-s6   63.29      126.13	SOURCE3            1	0.0000
sh-n3-sh   61.24      118.63	SOURCE3            1	0.0000
sh-n3-ss   61.27      119.67	SOURCE3            1	
s -n3-s    56.48      131.36	SOURCE3            1	0.0000
ss-n3-ss   61.60      119.57	SOURCE3            1	0.0000
br-n4-br   65.14      114.82	SOURCE3            1	0.0000
br-n4-hn   41.38      108.44	SOURCE3            7	0.5630
c1-n4-c1   65.53      113.87	SOURCE3            1	0.0000
c1-n4-hn   48.62      110.19	SOURCE3            7	1.0847
c2-n4-c2   63.01      112.58	SOURCE3            1	0.0000
c2-n4-c3   63.10      110.96	SOURCE4           13	2.4632
c2-n4-hn   46.43      111.36	SOURCE3           13	1.2672
c3-n4-c3   62.84      110.64	SOURCE3           13	1.3060
c3-n4-ca   63.61      110.40	SOURCE4           46	1.4643
c3-n4-cc   62.84      111.09	SOURCE4            7	0.7065
c3-n4-cl   57.92      108.04	SOURCE3            3	0.0000
c3-n4-hn   46.19      110.11	SOURCE3          100	1.3136
c3-n4-n3   66.73      108.72	SOURCE3            2	0.0000
c3-n4-n4   63.72      114.07	SOURCE3            4	0.0000
c3-n4-n    66.20      109.26	SOURCE4            7	1.9859
c3-n4-nh   64.76      111.73	SOURCE3            1	0.0000
c3-n4-no   65.25      109.08	SOURCE3            1	0.0000
c3-n4-o    67.25      111.66	SOURCE3            1	0.0000
c3-n4-oh   65.90      113.73	SOURCE3            1	0.0000
c3-n4-os   67.38      107.42	SOURCE3            3	3.5920
c3-n4-p2   71.92      112.52	SOURCE3            1	0.0000
c3-n4-p3   74.40      110.73	SOURCE3            3	2.1084
c3-n4-p5   75.11      113.22	SOURCE3            3	0.4021
c3-n4-s4   57.21      108.23	SOURCE3            3	0.4195
c3-n4-s6   57.75      111.56	SOURCE3            3	1.8851
c3-n4-s    59.21      113.55	SOURCE3            1	0.0000
c3-n4-sh   59.13      115.81	SOURCE3            1	0.0000
c3-n4-ss   59.66      113.68	SOURCE3            3	1.1405
ca-n4-ca   63.21      114.48	SOURCE3            1	0.0000
ca-n4-hn   47.54      108.52	SOURCE3            5	1.1693
c -n4-c    61.50      108.61	SOURCE3            1	0.0000
c -n4-hn   44.68      110.86	SOURCE3           10	1.0073
cl-n4-cl   52.73      114.91	SOURCE3            1	0.0000
cl-n4-hn   39.53      108.87	SOURCE3            7	0.7719
f -n4-f    70.47      109.05	SOURCE3            1	0.0000
f -n4-hn   51.67      108.39	SOURCE3            4	0.0000
hn-n4-hn   40.52      108.11	SOURCE3          208	1.4126
hn-n4-i    36.44      108.72	SOURCE3            7	1.2717
hn-n4-n1   51.79      109.39	HF/6-31G*          1	
hn-n4-n2   42.29      109.68	SOURCE3           19	0.6266
hn-n4-n3   49.85      110.40	SOURCE3           11	0.7307
hn-n4-n4   48.09      108.66	SOURCE3           18	1.2967
hn-n4-n    49.59      109.08	SOURCE3           13	1.6047
hn-n4-na   49.43      109.38	SOURCE3           25	1.0758
hn-n4-nh   48.36      109.92	SOURCE3           12	0.7304
hn-n4-no   49.19      104.38	SOURCE3            2	0.0000
hn-n4-o    52.09      109.26	SOURCE3            6	2.1203
hn-n4-oh   51.12      108.09	SOURCE3            6	1.6728
hn-n4-os   50.15      109.39	SOURCE3           10	1.4403
hn-n4-p2   47.71      110.50	SOURCE3           25	1.0664
hn-n4-p3   49.73      109.89	SOURCE3           10	2.3870
hn-n4-p4   47.65      111.33	SOURCE3            3	0.0000
hn-n4-p5   51.29      110.00	SOURCE3           10	1.0282
hn-n4-py   47.36      117.89	SOURCE3            8	0.0000
hn-n4-s4   37.07      110.10	SOURCE3            6	0.8471
hn-n4-s    41.06      106.89	SOURCE3            6	1.0775
hn-n4-s6   38.64      108.94	SOURCE3           10	0.5715
hn-n4-sh   41.29      108.56	SOURCE3            6	0.8535
hn-n4-ss   41.15      109.17	SOURCE3           10	0.8455
i -n4-i    58.99      118.49	SOURCE3            1	0.0000
n1-n4-n1   72.69      110.67	HF/6-31G*          1	
n2-n4-n2   59.43      108.64	SOURCE3            1	0.0000
n3-n4-n3   69.79      111.07	SOURCE3            1	0.0000
n4-n4-n4   65.21      115.49	SOURCE3            1	0.0000
na-n4-na   66.27      119.60	SOURCE3            1	0.0000
nh-n4-nh   67.83      109.38	SOURCE3            1	0.0000
n -n4-n    66.68      118.62	SOURCE3            1	0.0000
oh-n4-oh   72.25      108.19	SOURCE3            1	0.0000
o -n4-o    70.28      120.97	SOURCE3            1	0.0000
os-n4-os   72.46      104.40	SOURCE3            1	0.0000
p2-n4-p2   89.65      113.91	SOURCE3            2	0.0000
p3-n4-p3   89.71      121.38	SOURCE3            1	0.0000
p5-n4-p5   98.15      107.02	SOURCE3            1	0.0000
py-n4-py  116.94       69.79	SOURCE3            2	0.0000
s4-n4-s4   54.75      115.43	SOURCE3            1	
s6-n4-s6   57.91      109.51	SOURCE3            1	0.0000
sh-n4-sh   60.37      112.59	SOURCE3            1	0.0000
s -n4-s    56.74      124.55	SOURCE3            1	0.0000
ss-n4-ss   61.26      109.20	SOURCE3            1	0.0000
br-na-br   60.55      123.00	SOURCE3            1	
br-na-c2   63.61      100.48	SOURCE3            2	1.0536
br-na-ca   57.15      124.81	SOURCE3            1	
br-na-cc   57.16      124.62	SOURCE3            3	0.5348
br-na-cd   57.16      124.62	SOURCE3            3	same_as_br-na-cc
br-na-nc   59.86      119.42	SOURCE3            4	1.6703
br-na-nd   59.86      119.42	SOURCE3            4	same_as_br-na-nc
br-na-os   63.92      104.99	SOURCE3            1	0.0000
br-na-p2   75.91      121.01	SOURCE3            1	
br-na-pc   76.39      120.26	SOURCE3            3	2.1456
br-na-pd   76.39      120.26	SOURCE3            3	same_as_br-na-pc
br-na-ss   62.46      112.28	SOURCE3            1	0.0000
c1-na-c1   67.20      117.20	SOURCE3            1	
c1-na-c2   64.32      125.20	SOURCE3            1	
c1-na-ca   66.54      120.57	SOURCE3            1	
c1-na-cc   65.82      121.35	SOURCE3            6	0.6517
c1-na-cd   65.82      121.35	SOURCE3            6	0.6517
c1-na-nc   68.27      120.24	SOURCE3            4	1.6849
c1-na-nd   68.27      120.24	SOURCE3            4	same_as_c1-na-nc
c1-na-os   70.24      106.96	SOURCE3            2	0.0000
c1-na-p2   76.49      122.25	SOURCE3            1	
c1-na-pc   77.33      121.48	SOURCE3            3	2.1681
c1-na-pd   77.33      121.48	SOURCE3            3	same_as_c1-na-pc
c1-na-ss   61.89      118.30	SOURCE3            1	0.0000
c2-na-c2   67.80      110.37	SOURCE3            6	0.5121
c2-na-c3   64.23      117.20	SOURCE3            2	0.0000
c2-na-ca   64.55      125.33	SOURCE4            7	0.5648
c2-na-cc   63.98      125.75	SOURCE3           10	1.5856
c2-na-cd   63.98      125.75	SOURCE3           10	1.5856
c2-na-cl   58.85      101.01	SOURCE3            2	1.5799
c2-na-f    68.64      103.11	SOURCE3            1	0.0000
c2-na-hn   47.62      119.28	SOURCE3           14	6.6027
c2-na-i    58.98      106.74	SOURCE3            1	0.0000
c2-na-n1   66.27      124.81	HF/6-31G*          1	
c2-na-n2   65.80      125.00	SOURCE3            1	
c2-na-n3   64.64      124.80	SOURCE3            1	
c2-na-n4   65.19      121.32	SOURCE3            1	
c2-na-n    65.63      124.70	SOURCE3            1	
c2-na-na   65.14      124.60	SOURCE3            1	
c2-na-nc   67.42      120.61      CORR            9
c2-na-nd   67.42      120.61      CORR            9
c2-na-nh   65.04      124.98	SOURCE3            1	
c2-na-no   64.34      124.20	SOURCE3            1	
c2-na-o    68.21      125.90	SOURCE3            1	
c2-na-oh   65.80      123.90	SOURCE3            1	
c2-na-os   68.53      110.33	SOURCE3            4	3.2172
c2-na-p2   76.19      122.14	SOURCE3            1	
c2-na-p3   74.55      126.10	SOURCE3            1	
c2-na-p4   81.58      125.00	SOURCE3            1	
c2-na-p5   76.43      125.10	SOURCE3            1	
c2-na-pc   76.96      121.56	SOURCE3            3	1.6252
c2-na-pd   76.96      121.56	SOURCE3            3	same_as_c2-na-pc
c2-na-s4   58.37      124.90	SOURCE3            1	
c2-na-s6   60.24      124.40	SOURCE3            1	
c2-na-s    58.90      125.80	SOURCE3            1	
c2-na-sh   60.23      125.10	SOURCE3            1	
c2-na-ss   62.34      115.53	SOURCE3            5	1.4036
c3-na-c3   60.72      125.59	SOURCE3            1	0.0000
c3-na-ca   63.15      124.36	SOURCE3            5	4.2557
c3-na-cc   62.56      125.09	SOURCE3           18	1.2138
c3-na-cd   62.56      125.09	SOURCE3           18	1.2138
c3-na-cp   63.76      119.46	SOURCE4            7	0.4108
c3-na-n2   65.48      120.05	SOURCE4            5	0.8795
c3-na-n    67.37      112.68	SOURCE4           12	0.5122
c3-na-nc   65.74      120.46	SOURCE3            8	2.1625
c3-na-nd   65.74      120.46	SOURCE3            8	2.1625
c3-na-os   68.91      104.39	SOURCE3            3	1.2017
c3-na-p2   75.04      123.12	SOURCE3            1	
c3-na-pc   75.89      122.11	SOURCE3            3	2.8504
c3-na-pd   75.89      122.11	SOURCE3            3	same_as_c3-na-pc
c3-na-sh   63.38      110.28	SOURCE3            1	
c3-na-ss   62.90      110.87	SOURCE3            3	0.8260
ca-na-ca   66.98      120.09	SOURCE4          321	1.7366
ca-na-cc   68.46      113.15	SOURCE3           18	9.8644
ca-na-cd   68.46      113.15	SOURCE3           18	9.8644
ca-na-cl   53.17      124.79	SOURCE3            1	
ca-na-cp   65.88      120.96	SOURCE4           20	1.2820
ca-na-cx   63.07      124.09	SOURCE4           12	1.8167
ca-na-f    65.51      116.40	SOURCE3            1	
ca-na-hn   47.63      125.59	SOURCE4          437	1.1893
ca-na-i    55.21      121.62	SOURCE3            1	
ca-na-n2   68.21      119.85	SOURCE4            6	1.2043
ca-na-n4   66.37      120.19	SOURCE3            1	
ca-na-n    67.34      122.00	SOURCE3            1	
ca-na-na   66.29      123.76	SOURCE3            1	
ca-na-nb   68.18      122.16	SOURCE4            7	0.8543
ca-na-nc   69.27      117.85	SOURCE3            6	3.6536
ca-na-nd   69.27      117.85	SOURCE3            6	same_as_ca-na-nc
ca-na-nh   66.14      124.33	SOURCE4            7	1.3855
ca-na-o    71.14      119.99	SOURCE4           51	1.2671
ca-na-oh   66.69      124.08	SOURCE3            1	
ca-na-os   69.70      109.46	SOURCE3            1	0.0000
ca-na-p2   75.51      125.85	SOURCE3            1	
ca-na-p3   75.50      124.38	SOURCE3            1	
ca-na-p4   82.41      124.97	SOURCE3            1	
ca-na-p5   77.51      123.30	SOURCE3            1	
ca-na-pc   77.26      122.13	SOURCE3            3	2.2393
ca-na-pd   77.26      122.13	SOURCE3            3	same_as_ca-na-pc
ca-na-py   72.61      140.88	SOURCE3            2	0.0000
ca-na-s4   60.55      117.23	SOURCE3            1	
ca-na-s6   61.55      120.69	SOURCE3            1	
ca-na-s    59.27      125.64	SOURCE3            1	
ca-na-sh   60.55      125.44	SOURCE3            1	
ca-na-ss   59.16      129.91	SOURCE4            8	0.1449
cc-na-cc   68.94      109.90	SOURCE3          109	1.5547
cc-na-cd   63.88      128.01	SOURCE3            1	0.0000
cc-na-ce   63.05      126.61	SOURCE4            8	0.5158
cc-na-cl   53.10      124.61	SOURCE3            3	0.5208
cc-na-f    64.60      118.03	SOURCE3            4	0.3081
cc-na-hn   47.02      125.50      CORR          861
cc-na-i    54.34      125.70	SOURCE3            6	0.7821
cc-na-n2   66.83      122.96	SOURCE3           15	0.9350
cc-na-n4   65.90      120.31	SOURCE3           10	3.4394
cc-na-n    66.52      123.19	SOURCE3           13	0.3010
cc-na-na   65.91      123.43	SOURCE3           23	0.2088
cc-na-nc   70.18      113.02	SOURCE3           38	2.2867
cc-na-nd   66.41      126.22      CORR          124
cc-na-nh   66.23      122.25	SOURCE3           19	0.2010
cc-na-no   65.40      121.78	SOURCE3            9	0.3521
cc-na-o    69.01      125.21	SOURCE3           10	0.0124
cc-na-oh   66.67      122.38	SOURCE3           10	0.1570
cc-na-os   67.01      116.86      CORR           48
cc-na-p2   75.29      125.86	SOURCE3           14	2.2993
cc-na-p3   75.02      125.25	SOURCE3            8	0.1998
cc-na-p4   81.11      127.73	SOURCE3            7	3.6077
cc-na-p5   76.81      124.70	SOURCE3           13	1.4225
cc-na-s4   59.45      121.03	SOURCE3           10	0.5589
cc-na-s6   60.98      122.19	SOURCE3           10	0.9634
cc-na-s    59.10      125.66	SOURCE3            8	0.1880
cc-na-sh   60.71      123.96	SOURCE3           10	0.3424
cc-na-ss   61.34      120.10      CORR           44
cd-na-cd   68.94      109.90	SOURCE3          109	1.5547
cd-na-cl   53.10      124.61	SOURCE3            3	same_as_cc-na-cl
cd-na-f    64.60      118.03	SOURCE3            4	0.3081
cd-na-hn   47.02      125.50      CORR          861
cd-na-i    54.34      125.70	SOURCE3            6	0.7821
cd-na-n2   66.83      122.96	SOURCE3           15	0.9350
cd-na-n4   65.90      120.31	SOURCE3           10	3.4394
cd-na-n    66.52      123.19	SOURCE3           13	0.3010
cd-na-na   65.91      123.43	SOURCE3           23	0.2088
cd-na-nc   66.41      126.22      CORR          124
cd-na-nd   70.18      113.02	SOURCE3           38	2.2867
cd-na-nh   66.23      122.25	SOURCE3           19	0.2010
cd-na-no   65.40      121.78	SOURCE3            9	0.3521
cd-na-o    69.01      125.21	SOURCE3           10	0.0124
cd-na-oh   66.67      122.38	SOURCE3           10	0.1570
cd-na-os   67.01      116.86      CORR           48
cd-na-p2   75.29      125.86	SOURCE3           14	2.2993
cd-na-p3   75.02      125.25	SOURCE3            8	0.1998
cd-na-p4   81.11      127.73	SOURCE3            7	same_as_cc-na-p4
cd-na-p5   76.81      124.70	SOURCE3           13	1.4225
cd-na-s4   59.45      121.03	SOURCE3           10	0.5589
cd-na-s6   60.98      122.19	SOURCE3           10	0.9634
cd-na-s    59.10      125.66	SOURCE3            8	0.1880
cd-na-sh   60.71      123.96	SOURCE3           10	0.3424
cd-na-ss   61.34      120.10      CORR           44
cl-na-cl   48.73      122.80	SOURCE3            1	
cl-na-nc   55.70      119.36	SOURCE3            4	1.7128
cl-na-nd   55.70      119.36	SOURCE3            4	same_as_cl-na-nc
cl-na-os   58.63      106.58	SOURCE3            1	0.0000
cl-na-p2   68.67      121.29	SOURCE3            1	
cl-na-pc   69.19      120.51	SOURCE3            3	2.1985
cl-na-pd   69.19      120.51	SOURCE3            3	same_as_cl-na-pc
cl-na-ss   56.71      111.91	SOURCE3            1	0.0000
f -na-f    62.22      120.20	SOURCE3            1	
f -na-nc   66.64      118.05	SOURCE3            4	1.7931
f -na-nd   66.64      118.05	SOURCE3            4	same_as_f-na-nc
f -na-os   69.15      103.86	SOURCE3            1	0.0000
f -na-p2   75.54      119.95	SOURCE3            1	
f -na-pc   76.37      119.10	SOURCE3            3	2.3967
f -na-pd   76.37      119.10	SOURCE3            3	same_as_f-na-pc
f -na-ss   63.34      108.01	SOURCE3            1	0.0000
hn-na-hn   39.83      116.80	SOURCE3            1	
hn-na-n    50.90      111.26	SOURCE4            5	1.1280
hn-na-nc   50.00      119.61	SOURCE3           16	1.8079
hn-na-nd   50.00      119.61	SOURCE3           16	1.8079
hn-na-os   51.44      101.41	SOURCE3            7	3.0814
hn-na-p2   51.02      122.52	SOURCE3            1	
hn-na-pc   51.81      121.48	SOURCE3            3	2.9355
hn-na-pd   51.81      121.48	SOURCE3            3	same_as_hn-na-pc
hn-na-ss   42.24      113.95	SOURCE3            1	0.0000
i -na-i    58.32      124.20	SOURCE3            1	
i -na-nc   56.94      120.03	SOURCE3            4	2.0032
i -na-nd   56.94      120.03	SOURCE3            4	same_as_i-na-nc
i -na-os   59.85      109.91	SOURCE3            1	0.0000
i -na-p2   73.36      122.28	SOURCE3            1	
i -na-pc   73.81      121.40	SOURCE3            3	2.4763
i -na-pd   73.81      121.40	SOURCE3            3	same_as_i-na-pc
i -na-ss   59.04      118.40	SOURCE3            1	0.0000
n2-na-n2   70.35      116.71	SOURCE3            1	
n2-na-nc   69.85      119.96	SOURCE3            4	4.5041
n2-na-nd   69.85      119.96	SOURCE3            4	same_as_n2-na-nc
n2-na-os   70.33      111.53	SOURCE3            1	0.0000
n2-na-p2   77.46      124.88	SOURCE3            1	
n2-na-pc   78.60      123.18	SOURCE3            3	4.7947
n2-na-pd   78.60      123.18	SOURCE3            3	same_as_n2-na-pc
n2-na-ss   61.71      124.64	SOURCE3            1	0.0000
n3-na-n3   65.77      124.00	SOURCE3            1	
n4-na-n4   68.57      111.70	SOURCE3            1	
n4-na-nc   69.09      116.44	SOURCE3            4	3.6604
n4-na-nd   69.09      116.44	SOURCE3            4	same_as_n4-na-nc
n4-na-os   71.61      102.97	SOURCE3            1	0.0000
n4-na-p2   77.04      123.56	SOURCE3            1	
n4-na-pc   78.10      121.98	SOURCE3            3	4.4884
n4-na-pd   78.10      121.98	SOURCE3            3	same_as_n4-na-pc
na-na-na   66.77      123.60	SOURCE3            1	
na-na-nc   69.08      119.64	SOURCE3            4	1.6920
na-na-nd   69.08      119.64	SOURCE3            4	same_as_na-na-nc
na-na-os   70.25      109.47	SOURCE3            1	0.0000
na-na-p2   78.07      121.72	SOURCE3            1	
na-na-pc   78.92      120.91	SOURCE3            3	2.3033
na-na-pd   78.92      120.91	SOURCE3            3	same_as_na-na-pc
na-na-ss   63.50      116.50	SOURCE3            1	0.0000
nc-na-nc   71.20      117.08	SOURCE3           31	1.8121
nc-na-nd   69.53      122.77	SOURCE4            5	0.1352
nc-na-nh   68.82      120.55	SOURCE3            8	1.1436
nc-na-no   68.19      119.15	SOURCE3            4	1.6049
nc-na-o    72.04      122.79	SOURCE3            6	1.3154
nc-na-oh   69.71      119.22	SOURCE3            4	1.7201
nc-na-os   68.30      119.65	SOURCE3            4	1.5019
nc-na-p2   79.23      119.99	SOURCE3            4	3.6009
nc-na-p3   78.72      120.07	SOURCE3            4	3.7188
nc-na-p4   86.25      119.77	SOURCE3            3	0.3747
nc-na-p5   80.84      118.95	SOURCE3            4	3.1194
nc-na-pc   80.31      118.66	SOURCE3           27	1.5082
nc-na-s4   61.52      119.20	SOURCE3            4	2.3841
nc-na-s6   63.45      119.24	SOURCE3            4	2.2262
nc-na-s    61.55      122.26	SOURCE3            4	0.9173
nc-na-sh   63.29      120.50	SOURCE3            4	1.5016
nc-na-ss   62.94      120.50	SOURCE3            4	1.5615
nd-na-nd   71.20      117.08	SOURCE3           31	1.8121
nd-na-nh   68.82      120.55	SOURCE3            8	same_as_nc-na-nh
nd-na-no   68.19      119.15	SOURCE3            4	same_as_nc-na-no
nd-na-o    72.04      122.79	SOURCE3            6	same_as_nc-na-o
nd-na-oh   69.71      119.22	SOURCE3            4	same_as_nc-na-oh
nd-na-os   68.30      119.65	SOURCE3            4	same_as_nc-na-os
nd-na-p2   79.23      119.99	SOURCE3            4	same_as_nc-na-p2
nd-na-p3   78.72      120.07	SOURCE3            4	same_as_nc-na-p3
nd-na-p4   86.25      119.77	SOURCE3            3	same_as_nc-na-p4
nd-na-p5   80.84      118.95	SOURCE3            4	same_as_nc-na-p5
nd-na-pd   80.31      118.66	SOURCE3           27	same_as_nc-na-pc
nd-na-s4   61.52      119.20	SOURCE3            4	same_as_nc-na-s4
nd-na-s6   63.45      119.24	SOURCE3            4	same_as_nc-na-s6
nd-na-s    61.55      122.26	SOURCE3            4	same_as_nc-na-s
nd-na-sh   63.29      120.50	SOURCE3            4	same_as_nc-na-sh
nd-na-ss   62.94      120.50	SOURCE3            4	same_as_nc-na-ss
nh-na-nh   66.77      123.60	SOURCE3            1	
nh-na-os   69.65      111.37	SOURCE3            1	0.0000
nh-na-p2   78.35      120.86	SOURCE3            1	
nh-na-pc   79.10      120.38	SOURCE3            6	1.3513
nh-na-pd   79.10      120.38	SOURCE3            6	same_as_nh-na-pc
nh-na-ss   64.66      112.35	SOURCE3            2	5.2951
n -na-n    67.78      123.80	SOURCE3            1	
n -na-nc   69.61      119.85	SOURCE3            4	1.6156
n -na-nd   69.61      119.85	SOURCE3            4	same_as_n-na-nc
no-na-no   65.22      122.80	SOURCE3            1	
no-na-os   70.30      106.55	SOURCE3            1	0.0000
no-na-pc   78.65      120.11	SOURCE3            3	2.0821
no-na-pd   78.65      120.11	SOURCE3            3	same_as_no-na-pc
n -na-os   72.34      104.71	SOURCE3            1	0.0000
no-na-ss   63.49      114.95	SOURCE3            1	0.0000
n -na-p2   78.46      121.35	SOURCE3            1	
n -na-pc   79.30      120.64	SOURCE3            3	2.0168
n -na-pd   79.30      120.64	SOURCE3            3	same_as_n-na-pc
n -na-ss   63.84      116.10	SOURCE3            1	0.0000
oh-na-oh   68.13      122.20	SOURCE3            1	
oh-na-p2   78.88      120.76	SOURCE3            1	
oh-na-pc   79.74      119.99	SOURCE3            3	2.1734
oh-na-pd   79.74      119.99	SOURCE3            3	same_as_oh-na-pc
oh-na-ss   64.88      113.04	SOURCE3            1	0.0000
o -na-o    74.03      126.20	SOURCE3            1	
o -na-os   70.76      118.39	SOURCE3            1	0.0000
o -na-p2   79.51      122.80	SOURCE3            1	
o -na-pc   80.36      122.34	SOURCE3            3	1.2908
o -na-pd   80.36      122.34	SOURCE3            3	same_as_o-na-pc
os-na-os   71.29      104.45	SOURCE3            2	0.0983
os-na-p2   79.21      117.86	SOURCE3            1	0.0000
os-na-p3   83.58      104.70	SOURCE3            1	0.0000
os-na-p5   82.64      111.41	SOURCE3            1	0.0000
os-na-pc   79.09      119.91	SOURCE3            3	1.9002
os-na-pd   79.09      119.91	SOURCE3            3	same_as_os-na-pc
os-na-s4   64.81      105.88	SOURCE3            2	0.0000
os-na-s6   64.80      112.00	SOURCE3            2	0.0000
os-na-ss   65.33      109.64	SOURCE3            3	4.1395
p2-na-p2   96.62      120.91	SOURCE3            1	
p2-na-p3   94.74      124.80	SOURCE3            1	
p2-na-p5   96.33      123.99	SOURCE3            1	
p2-na-pc   97.16      120.72	SOURCE3            3	0.2407
p2-na-pd   97.16      120.72	SOURCE3            3	same_as_p2-na-pc
p2-na-s4   74.88      122.47	SOURCE3            1	
p2-na-s6   76.31      122.50	SOURCE3            1	
p2-na-s    75.69      121.85	SOURCE3            1	
p2-na-sh   76.68      121.75	SOURCE3            1	
p2-na-ss   76.38      121.88	SOURCE3            1	
p3-na-p3   93.72      126.60	SOURCE3            1	
p3-na-pc   95.76      123.32	SOURCE3            3	4.1781
p3-na-pd   95.76      123.32	SOURCE3            3	same_as_p3-na-pc
p5-na-p5   97.06      124.60	SOURCE3            1	
p5-na-pc   97.33      122.69	SOURCE3            3	3.6738
p5-na-pd   97.33      122.69	SOURCE3            3	same_as_p5-na-pc
p5-na-ss   78.22      118.52	SOURCE3            1	0.0000
pc-na-pc   97.62      120.78	SOURCE3           27	1.6457
pc-na-s4   75.52      121.51	SOURCE3            3	2.7242
pc-na-s6   76.99      121.55	SOURCE3            3	2.7065
pc-na-s    76.17      121.47	SOURCE3            3	1.0668
pc-na-sh   77.28      121.08	SOURCE3            3	1.8942
pc-na-ss   76.97      121.20	SOURCE3            3	1.9295
pd-na-pd   97.62      120.78	SOURCE3           27	same_as_pc-na-pc
pd-na-s4   75.52      121.51	SOURCE3            3	same_as_pc-na-s4
pd-na-s6   76.99      121.55	SOURCE3            3	same_as_pc-na-s6
pd-na-s    76.17      121.47	SOURCE3            3	same_as_pc-na-s
pd-na-sh   77.28      121.08	SOURCE3            3	same_as_pc-na-sh
pd-na-ss   76.97      121.20	SOURCE3            3	same_as_pc-na-ss
py-na-py  122.69       78.25	SOURCE3            1	0.0000
s4-na-s4   58.05      124.20	SOURCE3            1	
s4-na-s6   62.00      112.86	SOURCE3            1	
s4-na-ss   62.16      111.92	SOURCE3            1	0.0000
s6-na-s6   60.51      123.20	SOURCE3            1	
s6-na-ss   61.44      119.10	SOURCE3            1	0.0000
sh-na-sh   60.38      124.60	SOURCE3            1	
sh-na-ss   61.63      118.79	SOURCE3            1	0.0000
s -na-s    58.55      126.00	SOURCE3            1	
s -na-ss   62.52      112.49	SOURCE3            1	0.0000
ss-na-ss   62.90      113.24	SOURCE3            2	6.6084
sy-na-sy   60.51      123.20	SOURCE3            1	
ca-nb-ca   68.59      115.86	SOURCE3           46	1.1645
ca-nb-cp   68.01      118.04	SOURCE4           58	0.7819
ca-nb-cq   68.01      118.04	SOURCE4           58	same as ca-nb-cp
ca-nb-nb   69.37      118.89	SOURCE3           10	0.6031
cp-nb-nb   68.79      121.11	SOURCE4           12	0.4315
nb-nb-nb   70.44      121.04	SOURCE3            1	0.0000
br-n -br   66.59      116.20	SOURCE3            1	0.0000
br-n -c    61.85      120.77	SOURCE3            5	2.6390
br-n -ca   62.07      118.19	SOURCE3            1	
br-n -cc   62.34      118.19	SOURCE3            1	same_as_br-n-cd
br-n -cd   62.34      118.19	SOURCE3            1	0.0000
c1-n -c1   73.52      102.69	SOURCE3            1	
c1-n -ca   65.90      118.88	SOURCE3            1	
c1-n -cc   67.02      118.88	SOURCE3            1	same_as_c1-n-cd
c1-n -cd   67.02      118.88	SOURCE3            1	0.0000
c2-n -c2   65.18      116.75	SOURCE3            1	0.0000
c2-n -c3   63.06      119.98	SOURCE4           23	2.3373
c2-n -ca   64.88      116.54	SOURCE3            1	
c2-n -cc   65.85      116.54	SOURCE3            1	same_as_c2-n-cd
c2-n -cd   65.85      116.54	SOURCE3            1	0.0000
c2-n -hn   47.33      118.36	SOURCE4           40	1.8005
c3-n -c3   63.13      115.56	SOURCE4          392	2.0191
c3-n -ca   62.76      119.96	SOURCE4          165	2.0808
c3-n -cc   63.33      121.00      CORR          267
c3-n -cd   63.33      121.00      CORR          267
c3-n -cy   62.51      117.11	SOURCE4           49	1.0344
c3-n -hn   46.04      116.78	SOURCE3           39	2.1985
c3-n -n2   64.89      121.68	SOURCE4           52	1.3175
c3-n -n    66.40      114.82	SOURCE4            9	0.7008
c3-n -nc   66.97      115.21      CORR           48
c3-n -nd   66.97      115.21      CORR           48
c3-n -oh   66.88      113.05	SOURCE4           31	0.8144
c3-n -os   66.99      112.65	SOURCE4           16	1.5399
c3-n -sy   60.53      121.27	SOURCE4            5	1.1298
ca-n -ca   64.31      117.39	SOURCE4           39	1.6465
ca-n -cc   66.19      114.06      CORR           34
ca-n -cd   66.19      114.06      CORR           34
ca-n -cl   57.24      117.72	SOURCE3            1	
ca-n -f    64.62      114.92	SOURCE3            1	
ca-n -hn   47.36      115.94	SOURCE4          537	1.8890
ca-n -i    56.58      119.30	SOURCE3            1	
ca-n -n2   65.72      122.17	SOURCE4            5	0.2545
ca-n -n4   64.15      122.98	SOURCE3            1	
ca-n -n    66.30      118.54	SOURCE4           21	0.3399
ca-n -na   66.33      119.31	SOURCE4           16	0.3168
ca-n -nc   68.25      114.36      CORR            6
ca-n -nd   68.25      114.36      CORR            6
ca-n -nh   66.60      116.45	SOURCE3            1	
ca-n -p2   79.60      112.32	SOURCE3            1	
ca-n -p3   74.22      125.11	SOURCE3            1	
ca-n -s4   59.97      118.40	SOURCE3            1	
ca-n -s6   62.01      117.32	SOURCE3            1	
ca-n -ss   62.15      116.60	SOURCE3            1	
c -n -c1   68.47      117.04	SOURCE3            1	0.0000
c -n -c2   65.09      122.15	SOURCE3            9	5.1016
c -n -c3   63.92      121.35	SOURCE3           54	2.3808
c3-nc-cd   67.60      109.51	SOURCE3            9	5.4142
c -n -c    65.33      127.14	SOURCE4          514	2.0111
c -n -ca   64.29      123.71	SOURCE3           10	3.8159
ca-nc-ca   70.73      109.95	SOURCE3            1	
ca-nc-cd   72.43      104.94      CORR          437
ca-nc-n    73.68      104.69      CORR            2
ca-nc-na   74.57      102.74      CORR           14
ca-nc-os   73.08      104.48      CORR           10
ca-nc-ss   67.84      116.29	SOURCE3            1	
c -n -cc   65.24      124.19	SOURCE3           57	2.2262
c -nc-ca   66.11      120.66      CORR            2
cc-n -cc   68.80      108.92	SOURCE3           11	0.3167
cc-nc-cc   70.50      104.34      CORR            6
cc-nc-cd   71.08      105.67      CORR         1240
c -nc-cd   66.18      120.48      CORR          138
cc-n -cl   57.67      117.72	SOURCE3            1	same_as_cd-n-cl
cc-nc-na   73.38      102.97	SOURCE3            1	0.0000
cc-nc-nd   72.54      107.94	SOURCE3            6	1.4052
c -n -cd   65.24      124.19	SOURCE3           57	2.2262
cd-nc-cd   68.53      117.28      CORR           17
cd-nc-n    69.66      117.19      CORR           64
cd-nc-na   74.24      103.73	SOURCE3          122	2.3292
cd-nc-nc   71.99      107.88      CORR          355
cd-nc-os   73.04      104.66      CORR          116
cd-nc-ss   70.36      108.15      CORR           45
c -n -ce   62.21      131.83	SOURCE4          146	1.3048
cc-n -f    65.61      114.92	SOURCE3            1	same_as_cd-n-f
cc-n -hn   47.99      119.14      CORR          276
cc-n -i    56.61      119.30	SOURCE3            1	same_as_cd-n-i
c -n -cl   58.34      116.35	SOURCE4           11	0.6829
cc-n -n2   70.09      110.87	SOURCE3            1	same_as_cd-n-n2
cc-n -n    66.53      121.37	SOURCE3            1	same_as_cd-n-n
cc-n -na   67.87      117.57	SOURCE3            1	same_as_cd-n-na
cc-n -nc   70.08      112.03      CORR           14
cc-n -nh   67.30      117.52	SOURCE3            1	same_as_cd-n-nh
cc-n -no   66.40      115.92	SOURCE3            1	same_as_cd-n-no
cc-n -o    70.07      120.54	SOURCE3            1	same_as_cd-n-o
cc-n -oh   67.32      118.15	SOURCE3            1	same_as_cd-n-oh
cc-n -os   68.06      115.56	SOURCE3            1	same_as_cd-n-os
cc-n -p2   80.17      112.32	SOURCE3            1	same_as_cd-n-p2
cc-n -p3   74.70      125.11	SOURCE3            1	same_as_cd-n-p3
cc-n -p5   78.11      121.00	SOURCE3            1	same_as_cd-n-p5
cc-n -s4   60.34      118.40	SOURCE3            1	same_as_cd-n-s4
cc-n -s6   62.48      117.32	SOURCE3            1	same_as_cd-n-s6
cc-n -s    60.78      118.29	SOURCE3            1	same_as_cd-n-s
cc-n -sh   61.64      119.13	SOURCE3            1	same_as_cd-n-sh
cc-n -ss   62.62      116.60	SOURCE3            2	same_as_cd-n-ss
c -n -cx   64.22      122.07	SOURCE4           11	1.9478
c -n -cy   72.26       94.23	SOURCE4          270	1.3777
cd-n -cd   68.80      108.92	SOURCE3           11	same_as_cc-n-cc
cd-n -cl   57.67      117.72	SOURCE3            1	0.0000
cd-n -f    65.61      114.92	SOURCE3            1	0.0000
cd-n -hn   47.99      119.14      CORR          276
cd-n -i    56.61      119.30	SOURCE3            1	0.0000
cd-n -n2   70.09      110.87	SOURCE3            1	0.0000
cd-n -n    66.53      121.37	SOURCE3            1	0.0000
cd-n -na   67.87      117.57	SOURCE3            1	0.0000
cd-n -nd   70.08      112.03      CORR           14
cd-n -nh   67.30      117.52	SOURCE3            1	0.0000
cd-n -no   66.40      115.92	SOURCE3            1	0.0000
cd-n -o    70.07      120.54	SOURCE3            1	0.0000
cd-n -oh   67.32      118.15	SOURCE3            1	0.0000
cd-n -os   68.06      115.56	SOURCE3            1	0.0000
cd-n -p2   80.17      112.32	SOURCE3            1	0.0000
cd-n -p3   74.70      125.11	SOURCE3            1	0.0000
cd-n -p5   78.11      121.00	SOURCE3            1	0.0000
cd-n -s4   60.34      118.40	SOURCE3            1	0.0000
cd-n -s6   62.48      117.32	SOURCE3            1	0.0000
cd-n -s    60.78      118.29	SOURCE3            1	0.0000
cd-n -sh   61.64      119.13	SOURCE3            1	0.0000
cd-n -ss   62.62      116.60	SOURCE3            2	1.8318
ce-n -cy   64.70      111.89      CORR          152
c -n -f    68.30      108.63	SOURCE3            3	4.6785
cf-n -cy   64.70      111.89      CORR          152
c -n -hn   49.21      118.46	SOURCE3          157	2.4094
c -n -i    56.34      120.38	SOURCE3            5	2.1600
cl-n -cl   54.70      111.69	SOURCE3            1	0.0000
c -n -n2   68.06      120.59	SOURCE3            9	3.2410
c -n -n3   67.13      120.43	SOURCE3            5	0.9481
c -n -n4   68.85      112.32	SOURCE3            5	1.2622
c -n -n    68.18      118.42	SOURCE3           10	2.8922
c -n -na   68.25      119.20	SOURCE3           11	2.3032
na-nc-nd   75.97      105.47	SOURCE3            6	0.6349
c -n -nc   67.16      125.19      CORR           84
nc-nc-nd   73.11      111.29      CORR           61
c -n -nd   67.16      125.19      CORR           84
nd-nc-os   74.42      107.22	SOURCE3            3	0.4707
c -n -nh   68.02      117.81	SOURCE4           21	1.5935
c -n -no   66.47      118.16	SOURCE3            4	5.4870
c -n -o    71.64      118.90	SOURCE3            9	5.4085
c -n -oh   69.53      113.39	SOURCE3            6	1.3345
c -n -os   69.60      113.14	SOURCE3            7	3.0839
c -n -p2   76.53      124.56	SOURCE3            8	3.6907
c -n -p3   75.82      122.54	SOURCE3            9	4.4802
c -n -p4   76.84      123.44	SOURCE3            1	0.0000
c -n -p5   76.23      128.50	SOURCE4            6	0.5353
c -n -pc   77.00      122.23	SOURCE3            3	2.8787
c -n -pd   77.00      122.23	SOURCE3            3	same_as_c-n-pc
c -n -s4   60.09      120.41	SOURCE3            4	3.1760
c -n -s6   60.86      125.01	SOURCE4           13	1.6314
c -n -s    59.04      126.55	SOURCE3            3	4.3365
c -n -sh   61.87      119.54	SOURCE3            4	1.7681
c -n -ss   61.97      120.37	SOURCE3            7	1.4450
c -n -sy   60.91      124.81	SOURCE4           51	1.0517
cx-n -hn   46.26      118.58	SOURCE4            5	0.3288
cx-n -os   97.40       54.04	SOURCE3            1	0.0000
cy-n -hn   45.34      119.00	SOURCE4           65	1.3840
c3-nd-cc   67.60      109.51	SOURCE3            9	same_as_c3-nc-cd
ca-nd-ca   70.73      109.95	SOURCE3            1	same_as_ca-nc-ca
ca-nd-cc   72.43      104.94      CORR          437
ca-nd-n    73.68      104.69      CORR            2
ca-nd-na   74.57      102.74      CORR           14
ca-nd-nc   73.55      108.41	SOURCE4            9	0.1575
ca-nd-os   73.08      104.48      CORR           10
ca-nd-ss   67.84      116.29	SOURCE3            1	same_as_ca-nc-ss
c -nd-ca   66.11      120.66      CORR            2
c -nd-cc   66.18      120.48      CORR          138
cc-nd-cc   68.53      117.28      CORR           17
cc-nd-cd   71.08      105.67      CORR         1240
cc-nd-n    69.66      117.19      CORR           64
cc-nd-na   74.24      103.73	SOURCE3          122	2.3292
cc-nd-nd   71.99      107.88      CORR          355
cc-nd-os   73.04      104.66      CORR          116
cc-nd-ss   70.36      108.15      CORR           45
cd-nd-cd   70.50      104.34      CORR            6
cd-nd-na   73.38      102.97	SOURCE3            1	same_as_cc-nc-na
cd-nd-nc   72.54      107.94	SOURCE3            6	1.4052
na-nd-nc   75.97      105.47	SOURCE3            6	0.6349
nc-nd-nd   73.11      111.29      CORR           61
nc-nd-os   74.42      107.22	SOURCE3            3	same_as_nd-nc-os
c1-ne-ca   60.41      150.84      CORR            9
c1-ne-cg   66.00      140.00	SOURCE2            1	0.0000
c2-ne-ca   66.09      120.84      CORR           55
c2-ne-ce   67.33      118.17	SOURCE3            3	1.2374
c2-ne-cg   68.36      123.58	SOURCE4           12	0.8560
c2-ne-n2   74.56      113.31	SOURCE3            1	
c2-ne-ne   69.17      110.86	SOURCE3            7	4.5874
c2-ne-p2   80.83      134.03	SOURCE3            1	
c2-ne-pe   79.24      120.52	SOURCE3            8	8.1381
c2-ne-px   80.57      117.75	SOURCE3            5	0.8581
c2-ne-py   84.33      117.04	SOURCE3            3	1.4398
c2-ne-sx   60.95      111.98	SOURCE3            3	0.4090
c2-ne-sy   61.78      118.92      CORR            9
ca-ne-cf   65.56      121.98      CORR           15
ca-ne-n2   69.73      114.06      CORR           11
ca-ne-nf   69.69      115.12      CORR           44
ca-ne-o    71.10      113.96	SOURCE3            3	1.1253
ca-ne-p2   83.08      118.09	SOURCE3            1	0.0000
ca-ne-s    65.75      120.11	SOURCE3            1	0.0000
c -ne-c2   67.85      118.53      CORR            6
ce-ne-n2   71.16      111.19	SOURCE3            1	0.0000
ce-ne-o    72.26      112.16	SOURCE3            1	0.0000
ce-ne-p2   83.85      117.02	SOURCE3            1	0.0000
ce-ne-s    67.15      116.28	SOURCE3            1	0.0000
cg-ne-n1   71.71      120.20	SOURCE2            1	0.0000
cg-ne-n2   73.16      113.39	SOURCE3            1	0.0000
cg-ne-o    74.43      114.70	SOURCE2            1	0.0000
cg-ne-p2   84.75      119.57	SOURCE3            1	0.0000
cg-ne-s    68.28      117.70	SOURCE3            1	0.0000
c -ne-sy   61.66      116.05	SOURCE4            6	1.2661
n2-ne-n2   78.59      107.22	SOURCE3            1	
n2-ne-ne   70.94      110.72	SOURCE3            9	6.1488
n2-ne-o    78.09      114.10	SOURCE3            1	0.0000
n2-ne-p2   91.59      109.66	SOURCE3            1	
n2-ne-pe   84.18      112.15	SOURCE3            7	6.5273
n2-ne-px   83.20      115.97	SOURCE3            3	1.9854
n2-ne-py   87.34      114.60	SOURCE3            3	2.9261
n2-ne-s    71.27      115.90	SOURCE3            1	0.0000
n2-ne-sx   63.80      107.29	SOURCE3            1	0.0000
n2-ne-sy   65.46      111.21	SOURCE3            1	0.0000
ne-ne-o    72.28      110.45	SOURCE3           10	1.8535
ne-ne-p2   85.32      114.39	SOURCE3            6	4.0528
ne-ne-s    67.59      115.95	SOURCE3            6	3.4604
o -ne-o    76.91      124.09	SOURCE3            2	8.7534
o -ne-pe   78.32      132.32	SOURCE3           11	23.9559
o -ne-px   86.11      110.62	SOURCE3            1	0.0000
o -ne-py   90.01      110.79	SOURCE3            4	1.6818
o -ne-s    71.99      117.19	SOURCE3            2	0.0225
o -ne-sx   63.79      108.92	SOURCE3            1	0.0000
o -ne-sy   66.05      111.34	SOURCE3            1	0.0000
p2-ne-pe  104.56      116.81	SOURCE3            1	0.0000
p2-ne-px  100.10      128.35	SOURCE3            1	0.0000
p2-ne-py  105.15      123.47	SOURCE3            1	0.0000
p2-ne-sx   80.48      112.12	SOURCE3            1	0.0000
p2-ne-sy   81.80      115.73	SOURCE3            1	0.0000
pe-ne-s    83.52      115.73	SOURCE3            1	0.0000
px-ne-s    78.54      131.84	SOURCE3            1	0.0000
py-ne-s    86.30      116.18	SOURCE3            4	3.7135
s -ne-s    68.65      120.87	SOURCE3            1	0.0000
s -ne-sx   63.66      112.96	SOURCE3            1	0.0000
s -ne-sy   63.94      119.63	SOURCE3            1	0.0000
c1-nf-ca   60.41      150.84      CORR            9
c1-nf-ch   66.00      140.00	SOURCE2            1	same_as_c1-ne-cg
c2-nf-ca   66.09      120.84      CORR           55
c2-nf-cf   67.33      118.17	SOURCE3            3	same_as_c2-ne-ce
c2-nf-n2   74.56      113.31	SOURCE3            1	same_as_c2-ne-n2
c2-nf-nf   69.17      110.86	SOURCE3            7	same_as_c2-ne-ne
c2-nf-p2   80.83      134.03	SOURCE3            1	same_as_c2-ne-p2
c2-nf-pf   79.24      120.52	SOURCE3            8	same_as_c2-ne-pe
c2-nf-px   80.57      117.75	SOURCE3            5	same_as_c2-ne-px
c2-nf-py   84.33      117.04	SOURCE3            3	same_as_c2-ne-py
c2-nf-sx   60.95      111.98	SOURCE3            3	same_as_c2-ne-sx
c2-nf-sy   61.78      118.92      CORR            9
ca-nf-ce   65.56      121.98      CORR           15
ca-nf-n2   69.73      114.06      CORR           11
ca-nf-ne   69.69      115.12      CORR           44
ca-nf-o    71.10      113.96	SOURCE3            3	same_as_ca-ne-o
ca-nf-p2   83.08      118.09	SOURCE3            1	same_as_ca-ne-p2
ca-nf-s    65.75      120.11	SOURCE3            1	same_as_ca-ne-s
c -nf-c2   67.85      118.53      CORR            6
cf-nf-n2   71.16      111.19	SOURCE3            1	same_as_ce-ne-n2
cf-nf-o    72.26      112.16	SOURCE3            1	same_as_ce-ne-o
cf-nf-p2   83.85      117.02	SOURCE3            1	same_as_ce-ne-p2
cf-nf-s    67.15      116.28	SOURCE3            1	same_as_ce-ne-s
ch-nf-n1   71.71      120.20	SOURCE2            1	same_as_cg-ne-n1
ch-nf-n2   73.16      113.39	SOURCE3            1	same_as_cg-ne-n2
ch-nf-o    74.43      114.70	SOURCE2            1	same_as_cg-ne-o
ch-nf-p2   84.75      119.57	SOURCE3            1	same_as_cg-ne-p2
ch-nf-s    68.28      117.70	SOURCE3            1	same_as_cg-ne-s
f -n -f    67.90      102.98	SOURCE3            1	0.0000
n2-nf-n2   78.59      107.22	SOURCE3            1	same_as_n2-ne-n2
n2-nf-nf   70.94      110.72	SOURCE3            9	same_as_n2-ne-ne
n2-nf-o    78.09      114.10	SOURCE3            1	same_as_n2-ne-o
n2-nf-p2   91.59      109.66	SOURCE3            1	same_as_n2-ne-p2
n2-nf-pf   84.18      112.15	SOURCE3            7	same_as_n2-ne-pe
n2-nf-px   83.20      115.97	SOURCE3            3	same_as_n2-ne-px
n2-nf-py   87.34      114.60	SOURCE3            3	same_as_n2-ne-py
n2-nf-s    71.27      115.90	SOURCE3            1	same_as_n2-ne-s
n2-nf-sx   63.80      107.29	SOURCE3            1	same_as_n2-ne-sx
n2-nf-sy   65.46      111.21	SOURCE3            1	same_as_n2-ne-sy
nf-nf-o    72.28      110.45	SOURCE3           10	same_as_ne-ne-o
nf-nf-p2   85.32      114.39	SOURCE3            6	same_as_ne-ne-p2
nf-nf-s    67.59      115.95	SOURCE3            6	same_as_ne-ne-s
o -nf-o    76.91      124.09	SOURCE3            2	same_as_o-ne-o
o -nf-pf   78.32      132.32	SOURCE3           11	same_as_o-ne-pe
o -nf-px   86.11      110.62	SOURCE3            1	same_as_o-ne-px
o -nf-py   90.01      110.79	SOURCE3            4	same_as_o-ne-py
o -nf-s    71.99      117.19	SOURCE3            2	same_as_o-ne-s
o -nf-sx   63.79      108.92	SOURCE3            1	same_as_o-ne-sx
o -nf-sy   66.05      111.34	SOURCE3            1	same_as_o-ne-sy
p2-nf-pf  104.56      116.81	SOURCE3            1	same_as_p2-ne-pe
p2-nf-px  100.10      128.35	SOURCE3            1	same_as_p2-ne-px
p2-nf-py  105.15      123.47	SOURCE3            1	same_as_p2-ne-py
p2-nf-sx   80.48      112.12	SOURCE3            1	same_as_p2-ne-sx
p2-nf-sy   81.80      115.73	SOURCE3            1	same_as_p2-ne-sy
pf-nf-s    83.52      115.73	SOURCE3            1	same_as_pe-ne-s
px-nf-s    78.54      131.84	SOURCE3            1	same_as_px-ne-s
py-nf-s    86.30      116.18	SOURCE3            4	same_as_py-ne-s
s -nf-s    68.65      120.87	SOURCE3            1	same_as_s-ne-s
s -nf-sx   63.66      112.96	SOURCE3            1	same_as_s-ne-sx
s -nf-sy   63.94      119.63	SOURCE3            1	same_as_s-ne-sy
br-nh-br   67.09      106.27	SOURCE3            1	
br-nh-ca   62.04      111.88	SOURCE3            1	0.0000
br-nh-hn   42.11      101.56	SOURCE3            1	0.0000
c1-nh-c1   68.33      116.98	SOURCE3            1	0.0000
c1-nh-c2   66.36      122.71	SOURCE4            5	1.0077
c1-nh-ca   66.22      122.36	SOURCE3            3	1.2016
c1-nh-hn   49.55      117.30	SOURCE4            8	0.7120
c2-nh-c2   65.54      124.50	SOURCE4           43	1.7515
c2-nh-c3   63.17      123.71	SOURCE3            8	3.5348
c2-nh-ca   64.59      127.34	SOURCE4           97	2.4321
c2-nh-cc   64.92      126.03      CORR           11
c2-nh-cd   64.92      126.03      CORR           11
c2-nh-cx   63.08      124.44	SOURCE4           10	1.6817
c2-nh-hn   49.62      114.89	SOURCE4         1000	1.4571
c2-nh-n2   68.36      120.00	SOURCE4           33	1.1823
c2-nh-n3   67.57      116.98	SOURCE4           14	1.4183
c2-nh-no   66.09      125.63	SOURCE4            7	0.7554
c2-nh-oh   69.45      112.51	SOURCE4           12	1.1687
c2-nh-os   69.27      112.93	SOURCE4            6	0.3945
c2-nh-sy   61.76      121.13	SOURCE4           10	0.5133
c3-nh-c3   63.53      114.44	SOURCE4          523	2.1428
c3-nh-ca   64.56      117.77	SOURCE3            8	1.7521
c3-nh-cc   64.17      119.23      CORR          163
c3-nh-cd   64.17      119.23      CORR          163
c3-nh-cf   63.47      119.92	SOURCE4           20	1.8571
c3-nh-cz   63.01      125.51	SOURCE4           12	0.5177
c3-nh-hn   46.46      114.95	SOURCE3           19	2.4787
c3-nh-n2   67.89      112.35	SOURCE3            9	4.0058
c3-nh-n    67.10      111.71	SOURCE4            6	2.4251
c3-nh-na   66.92      112.43	SOURCE4            8	1.4219
c3-nh-p2   77.12      123.35	SOURCE3            1	0.0000
c3-nh-sy   61.91      116.12	SOURCE4           13	1.2830
ca-nh-ca   64.34      127.46	SOURCE3            2	0.0002
ca-nh-cc   63.77      129.77      CORR           38
ca-nh-cd   63.77      129.77      CORR           38
ca-nh-cl   57.67      113.15	SOURCE3            1	0.0000
ca-nh-cx   63.11      123.63	SOURCE4           36	0.5899
ca-nh-f    67.90      106.09	SOURCE3            3	1.0660
ca-nh-hn   49.08      116.13	SOURCE4         1780	1.2853
ca-nh-i    55.55      117.83	SOURCE3            1	0.0000
ca-nh-n1   69.37      117.13	HF/6-31G*          1	
ca-nh-n2   67.82      121.11	SOURCE4           19	0.9700
ca-nh-n3   68.18      114.21	SOURCE3            6	2.2412
ca-nh-n4   68.56      108.94	SOURCE3            5	0.6562
ca-nh-n    68.07      116.15	SOURCE4           12	0.8135
ca-nh-na   68.58      114.54	SOURCE3            8	0.7807
ca-nh-nh   68.49      114.87	SOURCE3            6	2.1432
ca-nh-no   69.19      113.92	SOURCE3            4	2.9561
ca-nh-o    69.64      121.92	SOURCE3            2	3.9630
ca-nh-oh   69.15      112.80	SOURCE3            1	0.0000
ca-nh-os   69.93      110.17	SOURCE3            3	0.6448
ca-nh-p2   77.99      125.27	SOURCE3            8	5.1798
ca-nh-p3   76.07      125.70	SOURCE3            3	5.7796
ca-nh-p4   77.43      124.01	SOURCE3            3	2.5810
ca-nh-p5   78.16      125.61	SOURCE3            3	0.5287
ca-nh-s4   62.13      115.62	SOURCE3            3	0.3434
ca-nh-s6   61.56      123.53	SOURCE4           33	2.0385
ca-nh-s    59.38      122.54	SOURCE3            3	2.7001
ca-nh-sh   61.78      121.41	SOURCE3            1	0.0000
ca-nh-ss   61.75      121.50	SOURCE3            3	2.6255
ca-nh-sy   60.64      125.26	SOURCE4           41	1.7517
cc-nh-cx   63.09      123.72      CORR           58
cc-nh-hn   48.86      117.16	SOURCE3           11	2.6137
cc-nh-n2   68.23      119.66	SOURCE4            5	1.3903
cc-nh-sy   61.22      122.91	SOURCE4           23	1.2029
cd-nh-cx   63.09      123.72      CORR           58
cd-nh-hn   48.86      117.16	SOURCE3           11	2.6137
ce-nh-hn   48.38      115.62      CORR          203
ce-nh-o    66.85      129.43      CORR            2
ce-nh-sy   63.58      112.97	SOURCE4            7	1.0636
cf-nh-hn   48.38      115.62      CORR          203
cf-nh-o    66.85      129.43      CORR            2
cl-nh-cl   54.43      106.60	SOURCE3            1	
cl-nh-hn   40.07      104.14	SOURCE3            1	0.0000
cx-nh-cx   86.53       62.02	SOURCE4           45	0.6189
cx-nh-hn   45.79      118.89	SOURCE4            8	0.1391
cz-nh-hn   48.79      121.24	SOURCE4           40	0.5682
f -nh-f    66.93      101.70	SOURCE3            1	0.0000
f -nh-hn   49.80      101.23	SOURCE3            1	0.0000
hn-nh-hn   40.05      114.85	SOURCE4         1108	2.0811
hn-nh-i    36.55      107.57	SOURCE3            1	0.0000
hn-nh-n1   52.31      110.57	HF/6-31G*          1	
hn-nh-n2   50.08      118.22	SOURCE4           75	2.3319
hn-nh-n3   50.05      109.12	SOURCE3            5	2.3680
hn-nh-n4   49.69      104.40	SOURCE3            3	0.5056
hn-nh-n    50.89      107.96	SOURCE4           16	1.2025
hn-nh-na   50.95      107.91	SOURCE3           26	1.5528
hn-nh-nh   50.32      110.64	SOURCE4            8	1.3390
hn-nh-no   50.99      109.93	SOURCE4            7	0.2027
hn-nh-o    52.99      116.45	SOURCE3            2	0.6063
hn-nh-oh   51.13      106.55	SOURCE4            8	0.4590
hn-nh-os   51.51      104.76	SOURCE3            3	0.4883
hn-nh-p2   54.38      118.18	SOURCE3           21	3.6927
hn-nh-p3   53.06      116.19	SOURCE3            3	3.0539
hn-nh-p4   54.74      112.60	SOURCE3            3	0.8237
hn-nh-p5   55.35      115.26	SOURCE3            3	0.9168
hn-nh-s4   43.06      107.48	SOURCE3            3	1.3960
hn-nh-s    40.81      114.37	SOURCE3            1	0.0000
hn-nh-s6   44.04      109.98	SOURCE4           29	0.7478
hn-nh-sh   43.27      112.25	SOURCE3            1	0.0000
hn-nh-ss   42.95      113.89	SOURCE3            3	1.4030
hn-nh-sy   43.28      111.23	SOURCE4           62	1.1413
i -nh-i    59.80      115.82	SOURCE3            1	
n1-nh-n1   75.13      106.71	HF/6-31G*          1	
n2-nh-n2   70.76      117.50	SOURCE3            2	1.1907
n2-nh-n3   69.63      115.54	SOURCE3            1	0.0000
n2-nh-o    70.40      126.06	SOURCE3            1	0.0000
n3-nh-n3   69.52      110.98	SOURCE3            1	0.0000
n4-nh-n4   68.15      108.36	SOURCE3            1	0.0000
na-nh-na   70.14      112.01	SOURCE3            1	0.0000
hn-n -hn   39.73      117.85	SOURCE3           15	2.3694
nh-nh-nh   70.07      112.23	SOURCE3            1	0.0000
hn-n -i    36.08      117.24	SOURCE3            2	0.4435
hn-n -n2   49.62      118.33	SOURCE3            5	2.2377
hn-n -n3   48.69      117.22	SOURCE4           37	1.3737
hn-n -n4   48.90      112.68	SOURCE3            3	1.9746
hn-n -n    50.14      113.12	SOURCE3            7	3.2954
hn-n -na   50.40      113.55	SOURCE3            8	1.9324
hn-n -nc   50.74      115.24	SOURCE4           10	0.4966
hn-n -nh   49.74      113.13	SOURCE4           12	1.2125
hn-n -no   48.71      110.11	SOURCE3            1	0.0000
hn-n -o    53.83      116.32	SOURCE3            2	0.0175
n -nh-o    72.07      115.63	SOURCE3            1	
hn-n -oh   50.33      110.71	SOURCE4           46	1.1278
no-nh-no   72.07      108.55	SOURCE3            1	0.0000
hn-n -os   50.52      109.82	SOURCE4           12	0.6996
hn-n -p2   52.51      118.05	SOURCE3            7	3.0564
hn-n -p3   50.93      119.63	SOURCE3            2	0.0000
hn-n -p4   53.00      115.71	SOURCE3            1	0.0000
hn-n -p5   54.50      113.20	SOURCE4            6	1.0341
hn-n -s4   41.18      112.46	SOURCE3            1	0.0000
hn-n -s    41.14      114.92	SOURCE3            2	0.0260
hn-n -s6   43.06      112.18	SOURCE4            6	0.6101
hn-n -sh   42.19      114.91	SOURCE3            1	0.0000
hn-n -ss   42.36      115.60	SOURCE3            3	0.6414
hn-n -sy   43.02      112.34	SOURCE4           38	0.6039
oh-nh-oh   72.15      106.27	SOURCE3            1	
o -nh-o    72.24      128.06	SOURCE3            1	
os-nh-os   72.41      105.27	SOURCE3            1	
p2-nh-p2   98.07      127.33	SOURCE3            2	2.7857
p3-nh-p3   96.03      125.08	SOURCE3            1	
p5-nh-p5  104.72      112.76	SOURCE3            1	
s4-nh-s4   62.56      112.39	SOURCE3            1	
s6-nh-s6   62.35      120.27	SOURCE3            1	
sh-nh-sh   62.26      119.00	SOURCE3            1	
s -nh-s    59.67      118.73	SOURCE3            1	0.0000
ss-nh-ss   62.19      119.25	SOURCE3            1	
i -n -i    60.66      118.20	SOURCE3            1	0.0000
n2-n -n2   70.16      116.89	SOURCE3            1	0.0000
n3-n -n3   68.02      117.94	SOURCE3            1	0.0000
n4-n -n4   68.42      112.69	SOURCE3            1	0.0000
na-n -na   69.61      117.38	SOURCE3            1	0.0000
nc-n -nc   71.04      116.41      CORR            2
nc-n -p2   80.69      117.21      CORR            2
nc-n -pc   80.42      117.21      CORR            2
nd-n -nd   71.04      116.41      CORR            2
nd-n -p2   80.69      117.21      CORR            2
nd-n -pd   80.42      117.21      CORR            2
nh-n -nh   69.10      115.18	SOURCE3            1	0.0000
n -n -n    69.89      114.62	SOURCE3            1	0.0000
no-n -no   68.52      108.66	SOURCE3            1	0.0000
br-no-o    58.48      113.19	SOURCE3            2	0.0000
c1-no-o    71.34      116.63	SOURCE3            6	0.0000
c2-no-o    69.87      116.87	SOURCE3            8	0.4200
c3-no-o    66.96      116.56	SOURCE3            6	0.3959
ca-no-o    68.74      118.10	SOURCE3           10	1.1524
cc-no-o    70.34      117.52	SOURCE4          198	0.6255
cl-no-o    57.30      115.08	SOURCE3            2	0.0000
c -no-o    67.10      115.26	SOURCE3            1	
hn-no-o    55.31      115.49	SOURCE3            2	0.0000
oh-n -oh   72.05      107.26	SOURCE3            1	0.0000
i -no-o    54.60      116.31	SOURCE3            2	0.0000
n1-no-o    73.78      115.00	HF/6-31G*          1	
n2-no-o    65.79      115.10	SOURCE2            2	2.4000
n3-no-o    72.01      115.56	SOURCE3            6	0.6427
n4-no-o    72.87      109.00	SOURCE3            2	0.0000
na-no-o    72.24      115.49	SOURCE3           18	0.5640
nh-no-o    74.08      115.71	SOURCE3            8	0.4811
n -no-o    71.67      115.41	SOURCE3            8	0.3748
no-no-o    59.92      112.38	SOURCE3            4	0.0000
o -n -o    73.39      128.61	SOURCE3            3	1.0626
o -no-o    77.15      125.13	SOURCE4          461	0.7605
o -no-oh   74.09      114.70	SOURCE3            2	0.0000
o -no-os   73.71      114.01	SOURCE3            8	0.9778
o -no-p2   82.07      117.38	SOURCE3           20	0.8083
o -no-p3   77.73      116.78	SOURCE3            6	0.4929
o -no-p4   76.69      116.64	SOURCE3            6	0.0089
o -no-p5   78.18      116.69	SOURCE3            8	0.4507
o -no-s4   57.15      114.49	SOURCE3            6	0.5674
o -no-s6   57.79      114.39	SOURCE3            6	0.8311
o -no-s    64.05      119.81	SOURCE3            4	0.0042
o -no-sh   62.94      116.10	SOURCE3            2	0.0000
o -no-ss   62.27      115.58	SOURCE3            6	0.5860
os-n -os   72.28      106.53	SOURCE3            1	0.0000
p2-n -p2   98.03      119.62	SOURCE3            1	
p3-n -p3  100.67      108.73	SOURCE3            3	0.2591
p4-n -p4  102.85      108.55	SOURCE3            1	
p5-n -p5  108.79       99.99	SOURCE3            1	
pc-n -pc   97.64      119.62	SOURCE3            1	0.0000
pd-n -pd   97.64      119.62	SOURCE3            1	same_as_pc-n-pc
s4-n -s4   61.03      113.75	SOURCE3            1	0.0000
s6-n -s6   61.82      119.68	SOURCE3            1	0.0000
sh-n -sh   61.53      119.03	SOURCE3            1	0.0000
s -n -s    58.48      126.00	SOURCE3            1	
ss-n -ss   62.06      118.49	SOURCE3            1	0.0000
br-oh-ho   42.15      101.60	SOURCE3            1	0.0000
c1-oh-ho   50.20      108.76	SOURCE3            1	0.0000
c2-oh-ho   49.91      108.98	SOURCE3            6	2.2379
c3-oh-ho   47.09      108.16	SOURCE3           42	1.3034
ca-oh-ho   48.85      109.47	SOURCE3            7	1.0405
cc-oh-ho   49.96      107.06      CORR          117
cd-oh-ho   49.96      107.06      CORR          117
ce-oh-ho   49.85      106.95      CORR           34
cf-oh-ho   49.85      106.95      CORR           34
c -oh-ho   51.19      107.37	SOURCE3           34	1.6830
cl-oh-ho   40.51      102.40	SOURCE2            1	0.0000
cx-oh-ho   49.64      106.17	SOURCE3            3	0.0644
cy-oh-ho   47.62      107.32	SOURCE4            5	0.4955
f -oh-ho   48.47       96.80	SOURCE2            1	0.0000
ho-oh-ho   41.93      104.80	SOURCE2            1	0.0000
ho-oh-i    35.67      107.98	SOURCE3            2	0.0000
ho-oh-n1   52.55      107.81	HF/6-31G*          1	
ho-oh-n2   50.57      102.74	SOURCE3            9	2.1286
ho-oh-n3   50.61      102.33	SOURCE3            5	1.2591
ho-oh-n4   49.44      106.63	SOURCE3            3	0.2770
ho-oh-n    50.46      101.03	SOURCE3            6	1.4086
ho-oh-na   50.24      103.71	SOURCE3            9	1.2590
ho-oh-nh   49.97      102.42	SOURCE4           15	0.6819
ho-oh-no   50.31      102.17	SOURCE3            1	0.0000
ho-oh-o    47.26      100.87	SOURCE3            1	
ho-oh-oh   49.34       98.72	SOURCE3            2	0.0000
ho-oh-os   49.58       99.69	SOURCE4           18	0.3384
ho-oh-p2   55.87      109.45	SOURCE3            8	3.3491
ho-oh-p3   53.84      110.64	SOURCE3            3	0.5191
ho-oh-p4   55.27      110.19	SOURCE3            4	0.2372
ho-oh-p5   55.88      110.14	SOURCE3           92	3.8033
ho-oh-py   56.18      110.73	SOURCE3           79	1.7835
ho-oh-s4   42.77      106.76	SOURCE4            9	0.4035
ho-oh-s    40.86      100.15	SOURCE3            2	0.0000
ho-oh-s6   45.46      109.20	SOURCE3           13	0.1856
ho-oh-sh   42.97      106.24	SOURCE3            2	0.0661
ho-oh-ss   43.10      107.06	SOURCE3            4	0.9967
ho-oh-sy   44.20      106.41	SOURCE4           33	0.3729
br-os-br   65.08      110.63	SOURCE3            1	0.0000
c1-os-c1   66.99      115.02	SOURCE3            1	0.0000
c1-os-c3   64.47      113.39	SOURCE3            1	0.0000
c2-os-c2   65.95      113.14	SOURCE3            6	2.1932
c2-os-c3   64.21      112.09	SOURCE3            7	4.1809
c2-os-ca   65.43      113.59	SOURCE3            1	0.0000
c2-os-n2   64.91      118.13	SOURCE3            1	0.0000
c2-os-na   68.21      103.85	SOURCE3            4	0.6297
c2-os-os   68.35      102.77	SOURCE3            1	0.0000
c2-os-p5   77.31      126.37	SOURCE4            7	1.7939
c2-os-ss   63.08      108.13	SOURCE3            1	0.0000
c3-os-c3   62.39      112.45	SOURCE4         1293	1.6468
c3-os-ca   62.27      117.97	SOURCE4         2495	1.4576
c3-os-cc   62.50      117.33      CORR          248
c3-os-cd   62.50      117.33      CORR          248
c3-os-ce   62.79      116.05      CORR           37
c3-os-cf   62.79      116.05      CORR           37
c3-os-cl   56.20      110.50	SOURCE2            1	0.0000
c3-os-cy   61.67      115.65	SOURCE4            5	0.2390
c3-os-i    54.88      113.70	SOURCE3            1	0.0000
c3-os-n1   66.31      113.50	HF/6-31G*          1	
c3-os-n2   65.92      108.12	SOURCE3            7	0.3048
c3-os-n3   64.52      110.28	SOURCE4           14	1.9026
c3-os-n4   64.88      110.50	SOURCE3            3	0.5426
c3-os-n    65.40      109.52	SOURCE4           14	0.6827
c3-os-na   64.54      109.91	SOURCE3            9	1.8268
c3-os-nc   64.80      112.73	SOURCE3            2	1.0358
c3-os-nd   64.80      112.73	SOURCE3            2	same_as_c3-os-nc
c3-os-nh   65.22      109.69	SOURCE4            8	0.1662
c3-os-no   63.89      113.80	SOURCE4           42	0.2726
c3-os-o    65.62      103.00	SOURCE3            1	0.0000
c3-os-oh   65.24      107.97	SOURCE4           11	0.4333
c3-os-os   65.89      105.01	SOURCE3            7	0.6328
c3-os-p2   80.24      115.47	SOURCE3            8	2.6374
c3-os-p3   76.51      115.97	SOURCE3            3	0.3597
c3-os-p4   77.59      117.48	SOURCE3            4	0.3850
c3-os-p5   78.48      118.00	SOURCE3           31	1.2882
c3-os-py   78.07      117.80	SOURCE3           16	0.9654
c3-os-s4   61.32      111.50	SOURCE3            6	1.4240
c3-os-s6   63.21      115.79	SOURCE4           60	1.2588
c3-os-s    59.28      109.55	SOURCE3            1	0.0000
c3-os-sh   61.67      112.82	SOURCE3            1	0.0000
c3-os-ss   60.74      113.19	SOURCE3            3	0.2455
ca-os-ca   63.31      119.95	SOURCE4          107	1.6535
ca-os-cc   67.21      106.65      CORR           62
ca-os-cd   67.21      106.65      CORR           62
ca-os-n3   65.39      112.19	SOURCE3            1	0.0000
ca-os-na   66.47      108.24	SOURCE3            1	0.0000
ca-os-nc   66.09      113.68	SOURCE3            2	
ca-os-nd   66.09      113.68	SOURCE3            2	
ca-os-p5   77.96      123.42	SOURCE4           54	1.1358
ca-os-s6   63.95      116.97	SOURCE4           15	0.9514
c -os-c2   64.91      118.02	SOURCE4            7	0.3666
c -os-c3   63.63      115.14	SOURCE3           17	1.8967
c -os-c    64.54      120.64	SOURCE4            7	1.5114
c -os-ca   63.75      120.87	SOURCE4          257	1.7209
c -os-cc   64.15      119.62	SOURCE3            5	6.0675
cc-os-cc   67.27      106.69      CORR          252
cc-os-cd   63.80      118.62	SOURCE4           14	1.9764
c -os-cd   64.15      119.62	SOURCE3            5	6.0675
cc-os-na   65.51      111.66	SOURCE3           28	4.1343
cc-os-nc   68.12      107.23	SOURCE3            6	2.7507
cc-os-os   66.27      108.47	SOURCE3            2	0.0000
cc-os-ss   59.85      119.59	SOURCE3            1	0.0000
c -os-cy   71.75       91.10	SOURCE3            2	0.0155
cd-os-cd   67.27      106.69      CORR          252
cd-os-na   65.51      111.66	SOURCE3           28	4.1343
cd-os-nd   68.12      107.23	SOURCE3            6	2.7507
cd-os-os   66.27      108.47	SOURCE3            2	same_as_cc-os-os
cd-os-ss   59.85      119.59	SOURCE3            1	same_as_cc-os-ss
cl-os-cl   52.29      110.76	SOURCE3            2	0.0000
c -os-n2   66.95      112.08	SOURCE4            6	0.1154
c -os-n    66.83      112.10	SOURCE4            6	0.6163
c -os-oh   66.50      110.50	SOURCE3            1	0.0000
c -os-os   66.25      110.28	SOURCE4           10	1.3612
c -os-p5   78.89      122.10	SOURCE4            5	0.5870
c -os-sy   61.85      113.49	SOURCE3            1	0.0000
cx-os-cx   85.27       61.82	SOURCE4          107	0.1793
cx-os-n    88.98       59.99	SOURCE3            1	0.0000
cx-os-os   90.38       56.52	SOURCE3            2	0.0000
cy-os-cy   68.81       93.40	SOURCE2            2	1.4000
f -os-f    63.94      103.30	SOURCE2            1	0.0000
f -os-os   63.94      109.50	SOURCE2            1	0.0000
i -os-i    58.06      115.67	SOURCE3            1	0.0000
n1-os-n1   70.28      117.79	HF/6-31G*          1	
n2-os-n2   68.76      106.83	SOURCE3            1	0.0000
n2-os-s6   66.63      111.30	SOURCE4            7	0.5651
n3-os-n3   67.76      104.88	SOURCE3            1	0.0000
n4-os-n4   65.66      114.68	SOURCE3            1	0.0000
na-os-na   66.10      109.59	SOURCE3            1	0.0000
na-os-ss   64.75      104.34	SOURCE3            1	0.0000
nc-os-nc   68.17      110.40	SOURCE2            1	0.0000
nc-os-ss   63.38      110.97	SOURCE3            1	0.0000
nd-os-nd   68.17      110.40	SOURCE2            1	same_as_nc-os-nc
nd-os-ss   63.38      110.97	SOURCE3            1	same_as_nc-os-ss
nh-os-nh   67.81      108.29	SOURCE3            1	0.0000
n -os-n    68.08      108.31	SOURCE3            1	0.0000
no-os-no   66.40      111.86	SOURCE3            1	0.0000
n -os-s6   65.87      113.62	SOURCE4            5	0.0928
o -os-o    62.76      114.68	SOURCE3            1	0.0000
p2-os-p2  103.59      120.02	SOURCE3            1	0.0000
p2-os-p5  108.26      107.86	SOURCE3            1	0.0000
p3-os-p3   96.17      121.22	SOURCE3            1	0.0000
p3-os-py  105.11      105.58	SOURCE3            1	0.0000
p5-os-p5   99.18      126.25	SOURCE3            1	0.0000
s4-os-s4   62.09      111.63	SOURCE3            1	0.0000
s6-os-s6   64.77      119.07	SOURCE3            2	0.4318
sh-os-sh   61.15      118.95	SOURCE3            1	0.0000
s -os-s    56.98      118.08	SOURCE3            1	0.0000
ss-os-ss   60.82      115.64	SOURCE3            1	0.0000
br-p2-br   40.68      108.60	SOURCE3            1	
br-p2-c2   39.43      102.32	SOURCE3            2	0.0146
br-p2-n2   40.42      103.33	SOURCE3            1	0.0000
br-p2-o    39.43      110.87	SOURCE3            1	0.0000
br-p2-p2   50.16      115.46	SOURCE3            4	7.8622
br-p2-s    40.59      110.52	SOURCE3            1	0.0000
c1-p2-c1   39.20       99.04	SOURCE3            1	
c1-p2-c2   39.82      101.29	SOURCE3            1	
c1-p2-n2   41.36      101.79	SOURCE3            1	
c1-p2-o    41.32      107.62	SOURCE3            1	
c1-p2-p2   53.31       99.54	SOURCE3            1	
c1-p2-s    41.00      105.90	SOURCE3            1	
c2-p2-c2   40.45      104.50	SOURCE3            1	
c2-p2-c3   38.60      101.90	SOURCE3            4	0.1132
c2-p2-ca   38.79      101.95	SOURCE3            1	
c2-p2-cl   35.61      102.72	SOURCE3            2	0.0000
c2-p2-f    41.60      103.47	SOURCE3            2	0.0136
c2-p2-hp   30.13       97.19	SOURCE3            3	0.0216
c2-p2-i    33.85      101.94	SOURCE3            2	0.0368
c2-p2-n2   43.20       99.88	SOURCE3            1	
c2-p2-n3   41.99      101.80	SOURCE3            1	
c2-p2-n4   39.07       98.26	SOURCE3            6	0.1522
c2-p2-n    40.89      103.28	SOURCE3            4	3.3113
c2-p2-na   40.54      103.99	SOURCE3            8	1.6834
c2-p2-nh   41.20      105.17	SOURCE3            8	0.8263
c2-p2-no   41.91       97.97	SOURCE3            3	0.4175
c2-p2-o    41.51      115.16	SOURCE3            1	
c2-p2-oh   42.50      102.89	SOURCE3            3	0.8191
c2-p2-os   43.35      102.12	SOURCE3            4	0.8783
c2-p2-p2   54.72       99.56	SOURCE3            1	
c2-p2-p3   48.11       99.27	SOURCE3            4	1.1590
c2-p2-p4   48.19       96.94	SOURCE3            1	
c2-p2-p5   48.01       97.61	SOURCE3            1	
c2-p2-s4   38.27       95.15	SOURCE3            1	
c2-p2-s6   38.35       95.51	SOURCE3            1	
c2-p2-s    42.19      105.53	SOURCE3            1	
c2-p2-sh   40.19      101.49	SOURCE3            3	0.0057
c2-p2-ss   40.19      101.81	SOURCE3            4	0.5883
c3-p2-c3   37.36       99.30	SOURCE3            1	
c3-p2-n2   40.30      100.82	SOURCE3            1	0.0000
c3-p2-o    40.10      106.72	SOURCE3            1	0.0000
c3-p2-os   40.68      101.34	SOURCE3            1	0.0000
c3-p2-p2   51.78      100.48	SOURCE3            1	0.0000
c3-p2-s    40.04      105.68	SOURCE3            1	0.0000
ca-p2-ca   37.59       99.70	SOURCE3            1	
ca-p2-n2   40.53      100.82	SOURCE3            1	
ca-p2-n    41.68       89.97	SOURCE3            1	
ca-p2-na   41.69       89.21	SOURCE3            1	
ca-p2-o    40.31      106.88	SOURCE3            1	
ca-p2-s    39.79      107.93	SOURCE3            1	
c -p2-c2   38.89       97.30	SOURCE3            1	
c -p2-c    38.29       90.10	SOURCE3            1	
ce-p2-o    40.63      107.44	SOURCE3            1	
ce-p2-s    40.55      105.54	SOURCE3            1	
cf-p2-o    40.63      107.44	SOURCE3            1	same_as_ce-p2-o
cf-p2-s    40.55      105.54	SOURCE3            1	same_as_ce-p2-s
cl-p2-cl   32.00      108.70	SOURCE3            1	
cl-p2-n2   36.67      103.38	SOURCE3            1	0.0000
cl-p2-o    36.00      110.57	SOURCE3            1	0.0000
cl-p2-p2   47.78      103.11	SOURCE3            1	0.0000
cl-p2-s    36.62      110.11	SOURCE3            1	0.0000
f -p2-f    42.20      107.10	SOURCE3            1	
f -p2-n2   43.59      103.57	SOURCE3            1	0.0000
f -p2-o    43.81      110.61	SOURCE3            1	0.0000
f -p2-p2   54.54      103.48	SOURCE3            1	0.0000
f -p2-s    41.15      114.71	SOURCE3            2	5.2794
hp-p2-hp   22.84       98.76	SOURCE3            1	
hp-p2-n1   31.08       95.18	SOURCE3            2	1.5708
hp-p2-n2   32.08       95.54	SOURCE3           19	4.7352
hp-p2-ne   31.94      100.10	SOURCE3           14	6.1290
hp-p2-nf   31.94      100.10	SOURCE3           14	same_as_hp-p2-ne
hp-p2-o    32.04      105.58	SOURCE3            1	0.0000
hp-p2-p2   38.16      101.88	SOURCE3           27	12.9535
hp-p2-p4   32.69       94.51	SOURCE3            1	0.0000
hp-p2-p5   33.66       89.07	SOURCE3            1	0.0000
hp-p2-pe   37.56       97.25	SOURCE3           16	8.8916
hp-p2-pf   37.56       97.25	SOURCE3           16	same_as_hp-p2-pe
hp-p2-s4   26.33       89.99	SOURCE3            1	0.0000
hp-p2-s    30.26      102.52	SOURCE3            1	0.0000
hp-p2-s6   26.74       88.13	SOURCE3            1	0.0000
i -p2-i    35.75      104.16	SOURCE3            1	
i -p2-n2   34.63      101.77	SOURCE3            1	0.0000
i -p2-o    33.34      109.51	SOURCE3            1	0.0000
i -p2-p2   46.22      102.63	SOURCE3            1	0.0000
i -p2-s    35.18      110.60	SOURCE3            1	0.0000
n1-p2-n1   46.52       86.22	HF/6-31G*          1	
n2-p2-n2   45.62       98.00	SOURCE3            1	
n2-p2-n3   44.14      100.42	SOURCE3            1	
n2-p2-n4   41.53       93.42	SOURCE3            1	0.0000
n2-p2-na   42.63      102.03	SOURCE3            1	0.0000
n2-p2-nh   43.69      101.87	SOURCE3            2	0.8491
n2-p2-no   43.64       98.12	SOURCE3            1	0.0000
n2-p2-o    43.53      115.34	SOURCE3            1	
n2-p2-oh   43.02      109.72	SOURCE3            1	0.0000
n2-p2-os   45.35      102.29	SOURCE3            1	0.0000
n2-p2-p3   49.55       99.51	SOURCE3            1	0.0000
n2-p2-p4   48.48      101.73	SOURCE3            1	
n2-p2-p5   50.50       93.68	SOURCE3            1	
n2-p2-s4   38.89       97.83	SOURCE3            1	
n2-p2-s6   38.99       98.14	SOURCE3            1	
n2-p2-s    42.45      112.94	SOURCE3            1	
n2-p2-sh   41.75      100.82	SOURCE3            1	0.0000
n2-p2-ss   41.64      101.76	SOURCE3            1	0.0000
n3-p2-n3   42.10      106.30	SOURCE3            1	
n3-p2-o    44.16      106.83	SOURCE3            1	
n3-p2-p2   55.78      100.58	SOURCE3            1	
n3-p2-s    43.18      105.75	SOURCE3            1	
n4-p2-n4   39.61       88.80	SOURCE3            1	
n4-p2-o    40.67      101.36	SOURCE3            1	0.0000
n4-p2-p2   52.72       96.53	SOURCE3            1	0.0000
n4-p2-s    40.06      104.98	SOURCE3            1	0.0000
na-p2-na   40.23      106.10	SOURCE3            1	
na-p2-o    42.71      107.46	SOURCE3            1	0.0000
na-p2-s    41.81      108.15	SOURCE3            1	0.0000
ne-p2-o    45.72      107.71	SOURCE3            1	
ne-p2-s    44.34      105.50	SOURCE3            1	
nf-p2-o    45.72      107.71	SOURCE3            1	same_as_ne-p2-o
nf-p2-s    44.34      105.50	SOURCE3            1	same_as_ne-p2-s
nh-p2-nh   42.33      104.00	SOURCE3            1	
nh-p2-o    43.75      108.11	SOURCE3            2	0.6773
nh-p2-p2   53.77      107.73	SOURCE3            3	3.1678
nh-p2-s    42.31      109.62	SOURCE3            2	1.7725
n -p2-n2   43.55       98.85	SOURCE3            1	0.0000
n -p2-o    43.46      105.08	SOURCE3            1	0.0000
no-p2-no   42.08       98.20	SOURCE3            1	
no-p2-o    43.42      104.87	SOURCE3            1	0.0000
no-p2-p2   52.75      108.57	SOURCE3            3	8.2121
no-p2-s    41.76      109.06	SOURCE3            2	5.4074
n -p2-p2   54.46      102.12	SOURCE3            1	0.0000
n -p2-s    41.20      112.34	SOURCE3            1	0.0000
oh-p2-oh   44.96      100.10	SOURCE3            1	
oh-p2-p2   54.71      107.82	SOURCE3            2	2.6708
oh-p2-s    43.05      109.75	SOURCE3            1	0.0000
o -p2-o    44.39      119.96	SOURCE3            1	
o -p2-oh   44.33      110.46	SOURCE3            1	0.0000
o -p2-os   45.59      108.81	SOURCE3            1	0.0000
o -p2-p2   54.57      114.23	SOURCE3            1	
o -p2-p3   48.45      106.69	SOURCE3            1	0.0000
o -p2-p4   48.42      104.37	SOURCE3            1	
o -p2-p5   48.37      104.49	SOURCE3            1	
o -p2-pe   46.73      145.96	SOURCE3            1	
o -p2-pf   46.73      145.96	SOURCE3            1	same_as_o-p2-pe
o -p2-s4   37.68      106.59	SOURCE3            1	
o -p2-s6   38.12      105.04	SOURCE3            1	
o -p2-s    42.77      117.42	SOURCE3            1	
o -p2-sh   40.81      109.60	SOURCE3            1	0.0000
os-p2-os   47.01       98.30	SOURCE3            1	
os-p2-p2   57.14      101.46	SOURCE3            1	0.0000
o -p2-ss   40.89      109.60	SOURCE3            1	0.0000
os-p2-s    43.89      108.47	SOURCE3            3	1.7065
p2-p2-n2   57.57       97.40	SOURCE3            1	
p2-p2-p3   64.09      101.73	SOURCE3            1	0.0000
p2-p2-p4   63.42      101.98	SOURCE3            1	
p2-p2-p5   64.24       99.33	SOURCE3            1	
p2-p2-s4   51.53       95.73	SOURCE3            1	
p2-p2-s6   51.64       95.95	SOURCE3            1	
p2-p2-s    54.52      111.28	SOURCE3            1	
p2-p2-sh   50.78      113.94	SOURCE3            3	8.5009
p3-p2-p3   59.88      101.00	SOURCE3            1	
p3-p2-s    48.09      113.28	SOURCE3            2	6.7035
p4-p2-s    49.75      103.89	SOURCE3            1	
p5-p2-p5   62.82       89.40	SOURCE3            1	
p5-p2-s    50.38      101.21	SOURCE3            1	
pe-p2-s    54.45      106.35	SOURCE3            1	
pf-p2-s    54.45      106.35	SOURCE3            1	same_as_pe-p2-s
s4-p2-s4   39.97       85.30	SOURCE3            1	
s6-p2-s6   37.42       98.20	SOURCE3            1	
sh-p2-sh   41.33       98.50	SOURCE3            1	
s -p2-s    44.19      106.60	SOURCE3            1	
s -p2-s4   38.90      105.29	SOURCE3            1	
s -p2-s6   38.73      106.93	SOURCE3            1	
s -p2-sh   40.82      110.73	SOURCE3            2	0.0232
s -p2-ss   40.27      114.14	SOURCE3            4	5.9223
ss-p2-ss   41.56       97.90	SOURCE3            1	
br-p3-br   41.27      103.54	SOURCE3            1	0.0000
br-p3-hp   26.94       96.36	SOURCE3            4	0.6701
c1-p3-c1   38.48      100.50	SOURCE3            1	0.0000
c1-p3-f    40.73       96.90	SOURCE2            1	0.0000
c1-p3-hp   28.14       97.67	SOURCE3            2	0.0000
c2-p3-c2   37.32      101.77	SOURCE3            3	0.0000
c2-p3-hp   27.57       97.85	SOURCE3            4	0.0000
c3-p3-c3   37.51       99.66	SOURCE3           40	0.9854
c3-p3-ca   37.29      101.94	SOURCE3            2	0.0000
c3-p3-cl   35.74       99.89	SOURCE3            1	0.0000
c3-p3-f    39.74       97.80	SOURCE2            1	0.0000
c3-p3-hp   27.47       97.66	SOURCE3            9	0.4096
c3-p3-n2   39.87       96.55	SOURCE3            2	0.0000
c3-p3-n3   39.28      101.18	SOURCE3           10	2.2338
c3-p3-n4   38.58       96.94	SOURCE3            6	0.4815
c3-p3-n    38.78      101.77	SOURCE3           12	2.4449
c3-p3-na   39.16      100.17	SOURCE3            4	0.0554
c3-p3-nh   38.65      104.50	SOURCE3            2	0.0000
c3-p3-no   38.96       96.98	SOURCE3            2	0.0000
c3-p3-o    39.33      111.67	SOURCE3           28	5.3387
c3-p3-oh   40.60       98.21	SOURCE3            2	0.0000
c3-p3-os   40.25       99.53	SOURCE3            3	1.7678
c3-p3-p3   45.77      100.31	SOURCE3           18	2.1836
c3-p3-p5   45.65      100.90	SOURCE3           10	2.7070
c3-p3-s4   37.94       98.88	SOURCE3            8	6.2235
c3-p3-s6   37.62      101.18	SOURCE3           12	6.4536
c3-p3-sh   37.43       98.71	SOURCE3            2	0.0000
c3-p3-ss   37.44       99.37	SOURCE3            2	0.0000
ca-p3-ca   37.89       99.86	SOURCE3            1	0.0000
ca-p3-hp   27.74       97.50	SOURCE3            2	0.0000
c -p3-c3   37.60       97.06	SOURCE3            3	1.1490
c -p3-c    36.51      100.90	SOURCE3            1	0.0000
c -p3-hp   27.15       96.55	SOURCE3            6	0.5223
cl-p3-cl   33.91      102.82	SOURCE3            1	0.0000
cl-p3-f    37.03       99.20	SOURCE2            1	0.0000
cl-p3-hp   25.67       96.30	SOURCE3            3	0.6203
c -p3-os   43.95       81.32	SOURCE3            1	0.0000
cx-p3-hp   27.54       95.20	SOURCE2            1	0.0000
f -p3-f    43.08       97.40	SOURCE2            8	1.6636
f -p3-hp   30.56       96.41	SOURCE3            2	0.0000
f -p3-n3   41.86      100.60	SOURCE2            1	0.0000
f -p3-os   42.42      102.20	SOURCE2            1	0.0000
f -p3-p3   47.13       97.20	SOURCE2            1	0.0000
hp-p3-hp   22.02       95.52	SOURCE3           44	2.4200
hp-p3-i    23.42       96.19	SOURCE3            4	0.6454
hp-p3-n1   31.27       92.98	HF/6-31G*          1	
hp-p3-n2   29.07       98.28	SOURCE3           10	1.8860
hp-p3-n3   30.10       94.46	SOURCE3            2	0.0000
hp-p3-n4   28.34       93.21	SOURCE3            2	0.0000
hp-p3-n    29.47       95.15	SOURCE3            2	0.0000
hp-p3-na   29.25       97.27	SOURCE3           12	0.9318
hp-p3-nh   30.16       94.10	SOURCE3            2	0.0000
hp-p3-no   28.83       93.06	SOURCE3            2	0.0000
hp-p3-o    32.01      101.02	SOURCE3            2	0.0000
hp-p3-oh   30.73       95.95	SOURCE3            2	0.0000
hp-p3-os   30.39       97.35	SOURCE3            6	2.8326
hp-p3-p2   32.41       99.11	SOURCE3           16	4.3022
hp-p3-p3   32.07       95.52	SOURCE3            4	0.0844
hp-p3-p4   31.97       95.95	SOURCE3            6	0.0489
hp-p3-p5   32.08       95.54	SOURCE3            2	0.0000
hp-p3-s4   26.89       95.49	SOURCE3            2	0.0000
hp-p3-s6   27.38       92.95	SOURCE3            2	0.0000
hp-p3-sh   26.51       94.21	SOURCE3            2	0.0000
hp-p3-ss   26.59       94.61	SOURCE3            2	0.0000
i -p3-i    36.63      105.25	SOURCE3            1	0.0000
n1-p3-n1   45.91       90.44	HF/6-31G*          1	
n2-p3-n2   40.40      103.46	SOURCE3            1	0.0000
n3-p3-n3   39.27      113.80	SOURCE3            1	0.0000
n3-p3-o    43.04      107.10	SOURCE3            4	0.0000
n3-p3-oh   43.13       98.36	SOURCE3            1	
n4-p3-n4   38.45      100.53	SOURCE3            1	0.0000
na-p3-na   39.91      106.22	SOURCE3            1	
nh-p3-nh   40.11      109.11	SOURCE3            1	0.0000
n -p3-n    40.04      104.58	SOURCE3            1	
n -p3-o    42.80      104.99	SOURCE3            4	0.0000
no-p3-no   39.64       98.33	SOURCE3            1	0.0000
oh-p3-oh   42.77      104.48	SOURCE3            1	0.0000
o -p3-o    43.78      122.18	SOURCE3            2	7.8556
o -p3-p3   45.09      116.74	SOURCE3           14	0.7525
o -p3-p5   46.98      107.62	SOURCE3            4	0.0000
o -p3-s4   38.63      110.70	SOURCE3            4	0.7259
o -p3-s6   39.52      106.66	SOURCE3            6	3.4017
os-p3-os   42.11      106.65	SOURCE3            1	0.0000
p2-p3-p2   59.12      103.58	SOURCE3            1	0.0000
p3-p3-p3   57.00      105.31	SOURCE3            4	3.5864
p4-p3-p4   58.70       99.09	SOURCE3            1	
p5-p3-p5   58.78       99.10	SOURCE3            1	0.0000
s4-p3-s4   39.08       98.26	SOURCE3            1	0.0000
s6-p3-s6   39.36       97.78	SOURCE3            1	0.0000
sh-p3-sh   36.56      107.58	SOURCE3            1	0.0000
s -p3-s    34.08      131.32	SOURCE3            1	
ss-p3-ss   36.47      109.24	SOURCE3            1	0.0000
br-p4-br   41.07      110.41	SOURCE3            1	
br-p4-o    37.80      124.80	SOURCE3            1	
c2-p4-c2   37.13      104.21	SOURCE3            1	
c2-p4-hp   27.68       99.50	SOURCE3            2	0.0000
c2-p4-o    39.43      113.59	SOURCE3            1	
c3-p4-c3   37.20      102.55	SOURCE3            4	0.0192
c3-p4-n2   39.09      103.17	SOURCE3            1	
c3-p4-n3   39.50      102.37	SOURCE3            1	0.0000
c3-p4-n4   37.54       99.57	SOURCE3            1	0.0000
c3-p4-n    38.98      103.26	SOURCE3            1	0.0000
c3-p4-na   37.92      117.67	SOURCE3            5	19.0404
c3-p4-nh   39.33      102.79	SOURCE3            1	0.0000
c3-p4-no   38.24       99.80	SOURCE3            3	0.2151
c3-p4-o    38.77      116.44	SOURCE3           25	2.6494
c3-p4-oh   41.01       98.56	SOURCE3            2	0.4558
c3-p4-os   41.17       98.01	SOURCE3            2	0.0931
c3-p4-p2   44.43      109.27	SOURCE3            1	
c3-p4-p3   45.09      103.53	SOURCE3            1	0.0000
c3-p4-p4   48.14      102.12	SOURCE3            1	
c3-p4-p5   44.64      104.15	SOURCE3            1	
c3-p4-sh   37.43      100.17	SOURCE3            2	0.0815
c3-p4-ss   37.38      101.19	SOURCE3            1	
ca-p4-ca   36.83      107.77	SOURCE3            1	
ca-p4-o    40.03      111.64	SOURCE3            1	
cl-p4-cl   33.80      103.51	SOURCE3            1	0.0000
cl-p4-o    36.03      116.53	SOURCE3            2	0.0000
hp-p4-hp   22.57       99.21	SOURCE3            4	6.4572
hp-p4-n1   30.24       99.91	HF/6-31G*          1	
hp-p4-o    31.44      109.35	SOURCE3            6	10.8284
hp-p4-p3   31.40       98.96	SOURCE3            4	0.0000
hp-p4-s    24.32      110.24	SOURCE3            4	4.1081
i -p4-i    38.53      113.22	SOURCE3            2	6.7916
i -p4-o    37.71      110.22	SOURCE3            4	9.7726
n1-p4-n1   43.01      100.61	HF/6-31G*          1	
n1-p4-o    42.53      114.59	HF/6-31G*          1	
n2-p4-n2   41.52      102.54	SOURCE3            1	
n2-p4-o    40.81      120.28	SOURCE3            1	
n3-p4-o    42.50      113.27	SOURCE3            1	0.0000
n4-p4-o    39.56      107.61	SOURCE3            1	0.0000
na-p4-o    45.17      110.60	SOURCE3            5	1.3133
nh-p4-nh   43.52       95.30	SOURCE3            1	0.0000
nh-p4-o    41.87      115.86	SOURCE3            3	3.2712
n -p4-o    41.05      117.99	SOURCE3            1	0.0000
no-p4-o    39.42      114.69	SOURCE3            3	0.1070
oh-p4-oh   45.67       95.71	SOURCE3            1	0.0000
o -p4-o    45.06      117.22	SOURCE3            6	2.7792
o -p4-oh   42.88      117.39	SOURCE3            4	1.0083
o -p4-os   43.10      116.67	SOURCE3            4	0.6923
o -p4-p2   44.91      121.35	SOURCE3            1	
o -p4-p3   45.60      114.00	SOURCE3            3	0.6663
o -p4-p4   48.81      116.43	SOURCE3            1	
o -p4-p5   46.05      109.76	SOURCE3            1	
o -p4-s4   35.77      112.19	SOURCE3            1	
o -p4-s6   35.22      113.89	SOURCE3            1	
o -p4-s    37.34      112.78	SOURCE3            2	0.0000
o -p4-sh   36.99      118.09	SOURCE3            1	
os-p4-os   44.74      100.34	SOURCE3            1	0.0000
o -p4-ss   37.47      116.14	SOURCE3            4	1.0636
p2-p4-p2   56.48      110.71	SOURCE3            1	
p3-p4-p3   54.50      114.98	SOURCE3            1	0.0000
p4-p4-p4   61.44      107.38	SOURCE3            1	
p5-p4-p5   55.76      107.78	SOURCE3            1	
s4-p4-s4   36.61       96.24	SOURCE3            1	
s6-p4-s6   35.22      102.36	SOURCE3            1	
sh-p4-sh   38.45       98.81	SOURCE3            1	0.0000
s -p4-s    36.54      106.30	SOURCE3            2	25.0119
ss-p4-ss   37.60      104.41	SOURCE3            1	0.0000
br-p5-br   41.96      103.38	SOURCE3            1	0.0000
br-p5-o    39.04      114.65	SOURCE3            3	1.0910
br-p5-oh   40.90      102.92	SOURCE3            4	0.5468
c1-p5-c1   38.83      102.89	SOURCE3            1	0.0000
c1-p5-o    40.32      115.77	SOURCE3            2	0.0000
c1-p5-oh   41.43      102.79	SOURCE3            2	0.0000
c2-p5-c2   35.85      106.56	SOURCE3            1	
c2-p5-o    39.62      109.24	SOURCE4            7	2.2628
c2-p5-oh   40.04      101.69	SOURCE3            1	
c2-p5-os   39.90      103.34	SOURCE3            1	
c3-p5-c3   36.95      106.23	SOURCE3           14	2.6389
c3-p5-hp   27.05      103.62	SOURCE4            7	1.1616
c3-p5-n3   40.01      102.76	SOURCE3            1	0.0000
c3-p5-o    39.91      112.50	SOURCE3           23	4.4203
c3-p5-oh   40.83      101.56	SOURCE3           17	2.1803
c3-p5-os   41.20      100.77	SOURCE4           51	2.0928
c3-p5-p4   44.32      106.27	SOURCE3            1	
c3-p5-s    37.51      113.40	SOURCE3            4	2.0067
c3-p5-ss   36.91      103.76	SOURCE3            1	0.0000
ca-p5-ca   37.10      107.53	SOURCE3            1	
ca-p5-o    39.95      113.98	SOURCE3            1	
ca-p5-oh   41.04      101.77	SOURCE3            1	
ca-p5-os   40.86      103.75	SOURCE3            1	
c -p5-c    35.96      104.16	SOURCE3            1	
cl-p5-cl   33.77      103.70	SOURCE2            1	0.0000
cl-p5-o    36.29      115.32	SOURCE3            2	0.0000
cl-p5-oh   37.85      102.44	SOURCE3            2	0.0000
c -p5-o    39.74      107.19	SOURCE4           16	0.5711
c -p5-oh   39.73      102.12	SOURCE3            1	
f -p5-f    42.49       99.96	SOURCE2            4	0.9197
f -p5-o    43.22      112.03	SOURCE4            7	0.5178
f -p5-oh   43.33      101.98	SOURCE3            2	0.0000
f -p5-os   43.51      102.70	SOURCE4            5	0.1524
f -p5-s    38.09      117.40	SOURCE2            1	0.0000
hp-p5-hp   21.44      101.09	SOURCE3            4	1.3036
hp-p5-n1   31.09      101.32	HF/6-31G*          1	
hp-p5-o    30.21      116.58	SOURCE3            7	1.3282
hp-p5-oh   30.57      101.45	SOURCE3            5	0.9084
hp-p5-s    25.97      119.20	SOURCE2            1	0.0000
i -p5-i    35.88      107.17	SOURCE3            1	0.0000
i -p5-o    32.99      115.93	SOURCE3            3	0.0415
i -p5-oh   35.44      102.26	SOURCE3            4	1.9577
n1-p5-n1   45.78      101.55	HF/6-31G*          1	
n1-p5-o    44.71      113.78	HF/6-31G*          1	
n2-p5-n2   43.96      106.34	SOURCE3            1	
n2-p5-o    44.30      113.53	SOURCE3            1	
n2-p5-oh   44.68      102.40	SOURCE3            1	
n3-p5-n3   42.87      103.37	SOURCE4           47	2.1009
n3-p5-nh   42.63      104.02	SOURCE4            5	1.8740
n3-p5-o    43.02      114.64	SOURCE4           76	2.2728
n3-p5-oh   43.43      104.18	SOURCE3            6	0.4373
n3-p5-os   44.20      101.94	SOURCE4           34	2.3553
n3-p5-s    39.05      117.12	SOURCE4            7	0.7109
n4-p5-n4   39.18      102.20	SOURCE3            1	0.0000
n4-p5-o    41.10      109.78	SOURCE3            5	2.7519
n4-p5-oh   42.23       98.48	SOURCE3            6	0.4104
n4-p5-os   43.31       94.55	SOURCE3            2	0.0000
na-p5-na   40.56      108.57	SOURCE3            1	0.0000
na-p5-o    42.38      113.43	SOURCE3           11	0.8968
na-p5-oh   43.14      102.07	SOURCE3           16	1.4144
na-p5-os   43.20      103.06	SOURCE3            4	0.7463
nh-p5-nh   43.48       99.51	SOURCE3            1	0.0000
nh-p5-o    42.11      118.91	SOURCE3            3	1.3237
nh-p5-oh   43.40      103.81	SOURCE3            2	0.0000
nh-p5-os   44.39      100.51	SOURCE3            2	0.0000
n -p5-n3   42.13      104.11	SOURCE4           11	1.4088
n -p5-n    41.80      103.09	SOURCE3            1	0.0000
n -p5-o    43.40      108.73	SOURCE4            5	0.2571
n -p5-oh   43.17      102.44	SOURCE3            4	0.0999
no-p5-no   40.40       95.68	SOURCE3            1	0.0000
no-p5-o    40.49      112.75	SOURCE3            4	3.3684
no-p5-oh   41.56      101.35	SOURCE3            2	0.0000
no-p5-os   41.69      101.70	SOURCE3            4	0.0565
n -p5-os   43.85      100.48	SOURCE3            2	0.0000
oh-p5-oh   44.58      102.45	SOURCE3           39	2.4223
oh-p5-os   44.91      102.37	SOURCE3            8	1.5063
oh-p5-p2   48.24      103.53	SOURCE3            1	
oh-p5-p3   47.55      103.83	SOURCE3           13	0.4303
oh-p5-p4   47.57      101.79	SOURCE3            1	
oh-p5-p5   51.43      100.45	SOURCE3            1	
oh-p5-s4   40.30      103.24	SOURCE3            1	
oh-p5-s6   40.65      101.48	SOURCE3            1	
oh-p5-s    42.20      102.88	SOURCE3            3	1.6044
oh-p5-sh   40.01      101.41	SOURCE3            2	0.0000
oh-p5-ss   38.95      104.33	SOURCE3            6	2.0112
o -p5-o    46.01      115.80	SOURCE3           17	5.7902
o -p5-oh   43.79      115.26	SOURCE4          740	1.3004
o -p5-os   44.01      116.09	SOURCE3           35	3.2062
o -p5-p2   46.23      114.60	SOURCE3            1	
o -p5-p3   45.38      115.48	SOURCE3            9	2.1084
o -p5-p4   45.07      114.66	SOURCE3            1	
o -p5-p5   49.11      113.44	SOURCE3            1	
o -p5-s4   39.61      110.23	SOURCE3            1	
o -p5-s6   39.34      111.75	SOURCE3            1	
o -p5-s    40.46      116.94	SOURCE3            3	2.9506
o -p5-sh   38.14      114.56	SOURCE3            3	1.7645
os-p5-os   45.37      101.77	SOURCE4          243	2.0816
os-p5-p3   47.66      103.67	SOURCE3            2	0.0000
os-p5-p5   50.58      104.48	SOURCE3            1	
os-p5-s4   40.57      102.52	SOURCE3            1	
os-p5-s6   40.69      101.89	SOURCE3            1	
o -p5-ss   37.95      112.46	SOURCE3            6	2.7392
os-p5-s    39.69      117.28	SOURCE4           74	0.7542
os-p5-sh   39.51      104.59	SOURCE3            2	0.0000
os-p5-ss   39.36      102.65	SOURCE4           25	1.8093
p2-p5-p2   57.39      107.14	SOURCE3            1	
p3-p5-p3   57.04      105.23	SOURCE3            3	5.1024
p4-p5-p4   57.42      101.62	SOURCE3            1	
p5-p5-p5   59.38      112.72	SOURCE3            1	
s6-p5-s6   38.64      105.18	SOURCE3            1	
sh-p5-sh   37.97      104.56	SOURCE3            1	0.0000
sh-p5-ss   37.22      107.13	SOURCE3            1	
s -p5-s    39.37      114.13	SOURCE3            1	0.0000
ss-p5-ss   36.51      109.61	SOURCE3            1	0.0000
cd-pc-n    42.75       90.80	SOURCE3            3	2.3423
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cc-pd-n    42.75       90.80	SOURCE3            3	same_as_cd-pc-n
cc-pd-na   43.00       90.18	SOURCE3           81	same_as_cd-pc-na
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c2-pe-ce   38.68      103.01	SOURCE3            4	1.4470
c2-pe-cg   40.85      104.03	SOURCE3            3	3.8740
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c2-pe-ne   41.85       98.70	SOURCE3           12	5.3383
c2-pe-o    41.06      115.16	SOURCE3            2	0.0149
c2-pe-p2   50.94      107.82	SOURCE3            1	
c2-pe-pe   48.17      102.99	SOURCE3            9	8.2860
c2-pe-px   51.11       97.37	SOURCE3            4	0.6655
c2-pe-py   50.92       96.71	SOURCE3            4	1.2755
c2-pe-s    41.06      111.16	SOURCE3            2	0.0000
c2-pe-sx   38.51       95.11	SOURCE3            4	0.2676
c2-pe-sy   37.78       95.56	SOURCE3            2	0.0462
ca-pe-n2   40.97      102.03	SOURCE3            1	0.0000
ca-pe-o    40.40      106.88	SOURCE3            2	0.0018
ca-pe-p2   50.96      100.79	SOURCE3            1	0.0000
ca-pe-pf   48.44       99.70	SOURCE3            2	0.0000
ca-pe-s    40.07      107.93	SOURCE3            1	0.0000
c -pe-c2   38.58       97.30	SOURCE3            3	0.0335
ce-pe-n2   41.45      100.55	SOURCE3            1	0.0000
ce-pe-o    40.47      107.44	SOURCE3            1	0.0000
ce-pe-p2   51.42       99.56	SOURCE3            1	0.0000
ce-pe-s    40.65      105.54	SOURCE3            1	0.0000
cg-pe-n2   44.31      101.79	SOURCE3            1	0.0000
cg-pe-o    43.57      107.62	SOURCE3            1	0.0000
cg-pe-p2   52.47      104.68	SOURCE3            2	5.1435
cg-pe-s    42.30      108.60	SOURCE3            4	2.6981
n2-pe-n2   45.26      108.14	SOURCE3            1	
n2-pe-ne   42.89      106.80	SOURCE3            6	4.5981
n2-pe-o    44.34      115.39	SOURCE3            1	0.0000
n2-pe-p2   52.85      111.60	SOURCE3            1	
n2-pe-pe   48.70      109.40	SOURCE3            1	0.0000
n2-pe-px   50.28      110.30	SOURCE3            3	6.0548
n2-pe-py   54.11       93.68	SOURCE3            1	0.0000
n2-pe-s    42.94      114.84	SOURCE3            3	3.6512
n2-pe-sx   39.42       97.83	SOURCE3            1	0.0000
n2-pe-sy   38.61       98.14	SOURCE3            1	0.0000
ne-pe-o    42.65      110.24	SOURCE3            3	3.8478
ne-pe-p2   52.77      104.48	SOURCE3            2	7.1207
ne-pe-s    42.21      109.19	SOURCE3            5	3.6708
o -pe-o    44.01      119.96	SOURCE3            1	0.0000
o -pe-p2   52.71      114.23	SOURCE3            1	0.0000
o -pe-pe   42.47      145.96	SOURCE3            1	0.0000
o -pe-px   52.10      104.37	SOURCE3            1	0.0000
o -pe-py   51.64      104.49	SOURCE3            1	0.0000
o -pe-s    42.89      117.42	SOURCE3            2	0.0426
o -pe-sx   38.02      106.59	SOURCE3            1	0.0000
o -pe-sy   37.56      105.04	SOURCE3            1	0.0000
p2-pe-pe   65.58       98.24	SOURCE3            1	0.0000
p2-pe-px   64.12      108.28	SOURCE3            2	6.2959
p2-pe-py   62.99      110.87	SOURCE3            3	8.1645
p2-pe-s    53.42      111.28	SOURCE3            1	0.0000
p2-pe-sx   51.26       95.73	SOURCE3            1	0.0000
p2-pe-sy   50.47       95.95	SOURCE3            1	0.0000
pe-pe-s    50.40      107.91	SOURCE3            2	1.5577
px-pe-s    51.97      107.62	SOURCE3            2	3.7266
py-pe-s    51.36      108.73	SOURCE3            3	5.3201
s -pe-s    34.43      178.44	SOURCE3            1	0.0000
s -pe-sx   38.72      108.32	SOURCE3            2	3.0318
s -pe-sy   38.35      106.93	SOURCE3            1	0.0000
c2-pf-ca   38.84      101.44	SOURCE3            3	same_as_c2-pe-ca
c2-pf-cf   38.68      103.01	SOURCE3            4	same_as_c2-pe-ce
c2-pf-ch   40.85      104.03	SOURCE3            3	same_as_c2-pe-cg
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c2-pf-nf   41.85       98.70	SOURCE3           12	same_as_c2-pe-ne
c2-pf-o    41.06      115.16	SOURCE3            2	same_as_c2-pe-o
c2-pf-p2   50.94      107.82	SOURCE3            1	same_as_c2-pe-p2
c2-pf-pf   48.17      102.99	SOURCE3            9	same_as_c2-pe-pe
c2-pf-px   51.11       97.37	SOURCE3            4	same_as_c2-pe-px
c2-pf-py   50.92       96.71	SOURCE3            4	same_as_c2-pe-py
c2-pf-s    41.06      111.16	SOURCE3            2	same_as_c2-pe-s
c2-pf-sx   38.51       95.11	SOURCE3            4	same_as_c2-pe-sx
c2-pf-sy   37.78       95.56	SOURCE3            2	same_as_c2-pe-sy
ca-pf-n2   40.97      102.03	SOURCE3            1	same_as_ca-pe-n2
ca-pf-o    40.40      106.88	SOURCE3            2	same_as_ca-pe-o
ca-pf-p2   50.96      100.79	SOURCE3            1	same_as_ca-pe-p2
ca-pf-pe   48.44       99.70	SOURCE3            2	0.0000
ca-pf-s    40.07      107.93	SOURCE3            1	same_as_ca-pe-s
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cf-pf-n2   41.45      100.55	SOURCE3            1	same_as_ce-pe-n2
cf-pf-o    40.47      107.44	SOURCE3            1	same_as_ce-pe-o
cf-pf-p2   51.42       99.56	SOURCE3            1	same_as_ce-pe-p2
cf-pf-s    40.65      105.54	SOURCE3            1	same_as_ce-pe-s
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ch-pf-o    43.57      107.62	SOURCE3            1	same_as_cg-pe-o
ch-pf-p2   52.47      104.68	SOURCE3            2	same_as_cg-pe-p2
ch-pf-s    42.30      108.60	SOURCE3            4	same_as_cg-pe-s
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n2-pf-nf   42.89      106.80	SOURCE3            6	same_as_n2-pe-ne
n2-pf-o    44.34      115.39	SOURCE3            1	same_as_n2-pe-o
n2-pf-p2   52.85      111.60	SOURCE3            1	same_as_n2-pe-p2
n2-pf-pf   48.70      109.40	SOURCE3            1	same_as_n2-pe-pe
n2-pf-px   50.28      110.30	SOURCE3            3	same_as_n2-pe-px
n2-pf-py   54.11       93.68	SOURCE3            1	same_as_n2-pe-py
n2-pf-s    42.94      114.84	SOURCE3            3	same_as_n2-pe-s
n2-pf-sx   39.42       97.83	SOURCE3            1	same_as_n2-pe-sx
n2-pf-sy   38.61       98.14	SOURCE3            1	same_as_n2-pe-sy
nf-pf-o    42.65      110.24	SOURCE3            3	same_as_ne-pe-o
nf-pf-p2   52.77      104.48	SOURCE3            2	same_as_ne-pe-p2
nf-pf-s    42.21      109.19	SOURCE3            5	same_as_ne-pe-s
o -pf-o    44.01      119.96	SOURCE3            1	same_as_o-pe-o
o -pf-p2   52.71      114.23	SOURCE3            1	same_as_o-pe-p2
o -pf-pf   42.47      145.96	SOURCE3            1	same_as_o-pe-pe
o -pf-px   52.10      104.37	SOURCE3            1	same_as_o-pe-px
o -pf-py   51.64      104.49	SOURCE3            1	same_as_o-pe-py
o -pf-s    42.89      117.42	SOURCE3            2	same_as_o-pe-s
o -pf-sx   38.02      106.59	SOURCE3            1	same_as_o-pe-sx
o -pf-sy   37.56      105.04	SOURCE3            1	same_as_o-pe-sy
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p2-pf-px   64.12      108.28	SOURCE3            2	same_as_p2-pe-px
p2-pf-py   62.99      110.87	SOURCE3            3	same_as_p2-pe-py
p2-pf-s    53.42      111.28	SOURCE3            1	same_as_p2-pe-s
p2-pf-sx   51.26       95.73	SOURCE3            1	same_as_p2-pe-sx
p2-pf-sy   50.47       95.95	SOURCE3            1	same_as_p2-pe-sy
pf-pf-s    50.40      107.91	SOURCE3            2	same_as_pe-pe-s
px-pf-s    51.97      107.62	SOURCE3            2	same_as_px-pe-s
py-pf-s    51.36      108.73	SOURCE3            3	same_as_py-pe-s
s -pf-s    34.43      178.44	SOURCE3            1	same_as_s-pe-s
s -pf-sx   38.72      108.32	SOURCE3            2	same_as_s-pe-sx
s -pf-sy   38.35      106.93	SOURCE3            1	same_as_s-pe-sy
c3-px-ca   36.97      104.79	SOURCE3            1	0.0000
c3-px-ce   37.00      104.86	SOURCE3            4	0.6354
c3-px-cf   37.00      104.86	SOURCE3            4	same_as_c3-px-ce
c3-px-ne   39.55      102.46	SOURCE3            7	1.8685
c3-px-nf   39.55      102.46	SOURCE3            7	same_as_c3-px-ne
c3-px-o    39.39      113.68	SOURCE3           28	4.8990
c3-px-pe   47.82      105.73	SOURCE3           10	4.4059
c3-px-pf   47.82      105.73	SOURCE3           10	same_as_c3-px-pe
c3-px-py   45.50      103.11	SOURCE3            3	0.8680
c3-px-sx   36.06       99.55	SOURCE3            1	0.0000
c3-px-sy   35.30      103.41	SOURCE3            1	0.0000
ca-px-ca   37.08      104.15	SOURCE3            2	3.6168
ca-px-o    40.49      107.50	SOURCE3            5	5.7355
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ce-px-ce   37.15      104.21	SOURCE3            1	0.0000
ce-px-o    39.42      113.79	SOURCE3            6	0.3877
cf-px-cf   37.15      104.21	SOURCE3            1	same_as_ce-px-ce
cf-px-o    39.42      113.79	SOURCE3            6	same_as_ce-px-o
c -px-o    37.98      114.47	SOURCE3            1	0.0000
ne-px-ne   41.92      103.22	SOURCE3            2	0.6807
ne-px-o    42.27      114.13	SOURCE3           11	8.9737
nf-px-nf   41.92      103.22	SOURCE3            2	same_as_ne-px-ne
nf-px-o    42.27      114.13	SOURCE3           11	same_as_ne-px-o
o -px-pe   49.41      116.50	SOURCE3           12	8.2925
o -px-pf   49.41      116.50	SOURCE3           12	same_as_o-px-pe
o -px-py   45.90      114.20	SOURCE3            5	1.7165
o -px-sx   35.81      112.81	SOURCE3            3	0.8799
o -px-sy   35.59      113.54	SOURCE3            3	0.5010
pe-px-pe   61.38      110.71	SOURCE3            1	0.0000
pf-px-pf   61.38      110.71	SOURCE3            1	same_as_pe-px-pe
py-px-py   56.72      107.78	SOURCE3            1	0.0000
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c3-py-n4   37.34      103.83	SOURCE3            4	0.0000
c3-py-na   38.76      106.89	SOURCE3            2	0.0000
c3-py-o    38.95      117.87	SOURCE3           13	2.3554
c3-py-oh   41.22      100.16	SOURCE3            2	0.0000
c3-py-os   40.15      105.39	SOURCE3            1	0.0000
c3-py-px   44.89      106.27	SOURCE3            2	0.0000
c3-py-py   43.54      113.97	SOURCE3           10	1.6346
c3-py-sx   34.74      106.36	SOURCE3            4	0.0000
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ca-py-o    39.82      113.98	SOURCE3            3	0.5309
ca-py-oh   40.90      102.68	SOURCE4            5	1.2945
ca-py-os   40.66      103.75	SOURCE3            2	0.0000
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c -py-c    36.23      104.20	SOURCE3            1	0.0000
ce-py-ce   37.29      106.54	SOURCE3            1	0.0000
ce-py-o    40.24      112.16	SOURCE3            5	3.2594
ce-py-oh   40.58      104.77	SOURCE3            6	2.1852
ce-py-os   40.82      103.34	SOURCE3            2	0.0000
cf-py-cf   37.29      106.54	SOURCE3            1	same_as_ce-py-ce
cf-py-o    40.24      112.16	SOURCE3            5	same_as_ce-py-o
cf-py-oh   40.58      104.77	SOURCE3            6	same_as_ce-py-oh
cf-py-os   40.82      103.34	SOURCE3            2	same_as_ce-py-os
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ne-py-oh   44.13      104.70	SOURCE3           26	2.7513
ne-py-os   44.80      101.33	SOURCE3            2	0.0000
nf-py-nf   43.51      106.29	SOURCE3            1	same_as_ne-py-ne
nf-py-o    44.00      113.21	SOURCE3           15	same_as_ne-py-o
nf-py-oh   44.13      104.70	SOURCE3           26	same_as_ne-py-oh
nf-py-os   44.80      101.33	SOURCE3            2	same_as_ne-py-os
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oh-py-pe   50.99      104.84	SOURCE3           22	2.0337
oh-py-pf   50.99      104.84	SOURCE3           22	same_as_oh-py-pe
oh-py-px   47.75      104.30	SOURCE3            8	1.2772
oh-py-py   48.91      100.45	SOURCE3            6	0.0000
oh-py-sx   37.44      100.94	SOURCE3            4	0.0000
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o -py-pf   49.46      114.56	SOURCE3           12	same_as_o-py-pe
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pf-py-pf   61.78      107.14	SOURCE3            1	same_as_pe-py-pe
py-py-py   55.80      112.70	SOURCE3            1	0.0000
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c3-s4-s6   61.62       97.48	SOURCE3            1	
c3-s4-sh   60.74       94.66	SOURCE3            1	0.0000
c3-s4-ss   60.58       95.31	SOURCE3            3	1.4101
ca-s4-ca   63.26       95.21	SOURCE3            1	
ca-s4-o    66.01      106.63	SOURCE3            1	
c -s4-c3   61.53       95.07	SOURCE3            1	
c -s4-c    63.34       86.83	SOURCE3            1	
cl-s4-cl   53.89       97.68	SOURCE3            1	0.0000
cl-s4-o    58.13      108.34	SOURCE3            2	0.0000
c -s4-o    63.97      106.17	SOURCE3            1	
cx-s4-cx   86.71       48.80	SOURCE2            1	0.0000
cx-s4-o    64.10      110.00	SOURCE2            1	0.0000
f -s4-f    69.99       92.71	SOURCE2            3	0.1490
f -s4-o    70.11      106.81	SOURCE2            2	0.0100
f -s4-s    59.78      107.50	SOURCE2            1	0.0000
hs-s4-hs   37.79       87.00	SOURCE3            2	0.0202
hs-s4-n1   51.22       90.51	HF/6-31G*          1	
hs-s4-o    49.80      110.27	SOURCE3            5	0.1908
i -s4-i    54.45       97.29	SOURCE3            1	
i -s4-o    47.32      113.91	SOURCE3            1	0.0000
n1-s4-n1   72.41       94.02	HF/6-31G*          1	
n1-s4-o    70.24      110.09	HF/6-31G*          1	
n2-s4-n2   75.77       90.17	SOURCE3            1	
n2-s4-o    72.12      107.57	SOURCE3            1	
n3-s4-n3   68.89       91.19	SOURCE3            1	0.0000
n3-s4-o    67.59      109.07	SOURCE3            6	2.3605
n4-s4-n4   60.39       94.61	SOURCE3            1	0.0000
n4-s4-o    63.17      104.91	SOURCE3            3	0.4370
na-s4-na   63.63      103.10	SOURCE3            1	
na-s4-o    66.52      109.75	SOURCE3           10	2.6919
nh-s4-nh   68.96       92.24	SOURCE3            1	0.0000
nh-s4-o    68.40      107.54	SOURCE3            3	0.0401
n -s4-n    68.03       91.30	SOURCE3            1	
n -s4-o    68.09      105.70	SOURCE3            4	1.6857
no-s4-no   63.55       83.40	SOURCE3            1	0.0000
no-s4-o    62.93      103.58	SOURCE3            3	1.5109
oh-s4-oh   69.00      100.34	SOURCE3            1	
o -s4-o    74.43      110.61	SOURCE3            5	3.6413
o -s4-oh   69.42      110.13	SOURCE4           10	0.5760
o -s4-os   69.67      109.02	SOURCE3            8	1.5005
o -s4-p2   76.18      106.77	SOURCE3            1	
o -s4-p3   79.76      106.51	SOURCE3            8	4.0943
o -s4-p4   75.38      103.36	SOURCE3            1	
o -s4-p5   85.32       96.95	SOURCE3            1	
o -s4-s4   63.80      104.55	SOURCE3            1	
o -s4-s    61.69      112.22	SOURCE3            4	2.8682
o -s4-s6   64.33      102.84	SOURCE3            1	
o -s4-sh   60.56      107.51	SOURCE3            3	0.7511
os-s4-os   71.26       93.68	SOURCE3            2	2.4166
o -s4-ss   60.06      109.49	SOURCE3            5	1.8509
p2-s4-p2   98.20       92.62	SOURCE3            1	
p3-s4-p3  101.37       95.71	SOURCE3            2	1.2239
p5-s4-p5  104.72       93.86	SOURCE3            1	
s4-s4-s4   65.42       90.17	SOURCE3            1	
s4-s4-s6   65.42       90.17	SOURCE3            1	
s6-s4-s6   64.23       93.52	SOURCE3            1	
sh-s4-sh   58.79      102.76	SOURCE3            1	0.0000
sh-s4-ss   58.85      102.64	SOURCE3            1	
s -s4-s    59.87      108.08	SOURCE3            1	0.0000
ss-s4-ss   61.05       95.47	SOURCE3            1	0.0000
br-s6-br   67.11      101.57	SOURCE3            1	0.0000
br-s6-c3   63.24       98.99	SOURCE3            1	0.0000
br-s6-f    63.06      100.60	SOURCE2            1	0.0000
br-s6-o    63.90      107.58	SOURCE3            6	0.3000
c1-s6-c1   64.09       99.99	SOURCE3            1	0.0000
c1-s6-o    68.10      108.23	SOURCE3            4	0.0000
c2-s6-c2   61.86      102.75	SOURCE3            1	
c2-s6-c3   61.23      104.05	SOURCE3            1	
c2-s6-o    67.53      106.58	SOURCE3            1	
c3-s6-c3   61.35      102.83	SOURCE3            7	1.2531
c3-s6-ca   61.51      103.17	SOURCE3            1	
c3-s6-cy   62.55       94.57	SOURCE4            8	0.4183
c3-s6-f    65.73       97.11	SOURCE3            1	0.0000
c3-s6-hs   44.94      100.62	SOURCE3            1	0.0000
c3-s6-i    50.82       97.74	SOURCE3            1	0.0000
c3-s6-n2   63.42      112.95	SOURCE4           11	0.7920
c3-s6-n3   65.71      101.38	SOURCE4           60	0.9507
c3-s6-n    63.84      102.97	SOURCE3            4	0.8785
c3-s6-n4   61.33       99.40	SOURCE3            3	0.4695
c3-s6-na   63.68      102.81	SOURCE3           10	3.1256
c3-s6-nh   63.74      104.31	SOURCE4           34	1.5848
c3-s6-no   60.08       99.57	SOURCE3            1	0.0000
c3-s6-o    66.59      108.32	SOURCE3          112	1.8014
c3-s6-oh   67.71       98.60	SOURCE4           42	0.8366
c3-s6-os   68.68       96.32	SOURCE4           30	0.4539
c3-s6-p2   72.54      106.47	SOURCE3            1	
c3-s6-p3   76.24      103.40	SOURCE3            3	0.8516
c3-s6-p4   71.10      104.12	SOURCE3            1	
c3-s6-p5   77.16      103.46	SOURCE3            1	
c3-s6-s4   61.78       98.10	SOURCE3            1	
c3-s6-s    60.70      104.50	SOURCE3            1	0.0000
c3-s6-s6   60.60      101.95	SOURCE3            1	
c3-s6-sh   60.07      101.84	SOURCE3            1	0.0000
c3-s6-ss   59.68      102.47	SOURCE3            3	1.7451
ca-s6-ca   61.80      103.08	SOURCE3            1	
ca-s6-o    68.37      104.07	SOURCE4           59	0.5636
c -s6-c3   60.12      101.24	SOURCE3            1	
c -s6-c    59.07       99.82	SOURCE3            1	
cc-s6-o    65.29      103.63	SOURCE4            9	0.5934
cl-s6-cl   52.93      101.25	SOURCE3            1	0.0000
cl-s6-f    57.88       99.00	SOURCE2            1	0.0000
cl-s6-o    58.51      107.66	SOURCE3            4	0.0000
c -s6-o    63.97      107.97	SOURCE3            1	
c -s6-os   64.36      102.12	SOURCE3            1	
cx-s6-cx   86.21       54.70	SOURCE2            1	0.0000
cy-s6-o    63.83      110.22	SOURCE4           20	1.1009
f -s6-f    70.81       94.70	SOURCE2            3	0.9899
f -s6-o    72.38      106.48	SOURCE3            2	0.0000
hs-s6-hs   35.84       99.02	SOURCE3            2	0.0595
hs-s6-n1   54.71       97.27	HF/6-31G*          1	
hs-s6-o    51.91      107.60	SOURCE3           10	0.0343
i -s6-i    53.90       99.25	SOURCE3            1	
i -s6-o    47.73      109.74	SOURCE3            2	0.0000
n1-s6-n1   83.71       95.52	HF/6-31G*          1	
n1-s6-o    78.79      107.52	HF/6-31G*          1	
n2-s6-n2   75.20       98.61	SOURCE3            1	
n2-s6-o    72.08      116.41	SOURCE3            3	5.0830
n2-s6-oh   71.75      106.96	SOURCE3            2	0.0000
n2-s6-os   73.30      103.25	SOURCE3            1	
n3-s6-n3   71.49       98.57	SOURCE4            7	0.2690
n3-s6-o    72.90      106.80	SOURCE3           14	1.7908
n3-s6-os   72.84       99.26	SOURCE4            8	0.5141
n4-s6-n4   59.97      101.85	SOURCE3            1	0.0000
n4-s6-o    65.83      102.92	SOURCE3           10	1.5434
na-s6-na   67.74       98.04	SOURCE3            1	
na-s6-o    70.46      105.67	SOURCE3           20	0.8019
nh-s6-nh   70.22       94.56	SOURCE3            1	0.0000
nh-s6-o    70.23      109.12	SOURCE3            6	0.9556
n -s6-n    66.18      104.16	SOURCE3            1	
n -s6-o    70.74      105.91	SOURCE3            8	0.2953
no-s6-no   61.24       91.63	SOURCE3            1	0.0000
no-s6-o    62.67      107.43	SOURCE3            6	1.5494
n -s6-os   70.81       99.23	SOURCE4            5	0.9794
oh-s6-oh   73.67      100.34	SOURCE3            6	0.0076
oh-s6-os   75.33       96.62	SOURCE4           26	0.6688
oh-s6-p2   75.13      109.67	SOURCE3            2	0.0000
o -s6-o    74.58      119.73	SOURCE4          324	2.0530
o -s6-oh   74.13      108.21	SOURCE3           18	0.7437
o -s6-os   74.58      107.84	SOURCE3           12	0.7025
o -s6-p2   76.65      106.61	SOURCE3            1	
o -s6-p3   80.16      107.07	SOURCE3           22	1.0550
o -s6-p4   73.92      105.67	SOURCE3            1	
o -s6-p5   81.69      106.64	SOURCE3            1	
o -s6-s4   63.02      107.85	SOURCE3            1	
o -s6-s    63.52      110.29	SOURCE3            6	2.2405
o -s6-s6   63.55      106.07	SOURCE3            1	
o -s6-sh   62.53      106.81	SOURCE3            6	0.6292
os-s6-os   74.80       98.70	SOURCE3            1	0.0000
o -s6-ss   62.06      107.43	SOURCE3           10	1.1423
p3-s6-p3   94.93      110.17	SOURCE3            4	5.3678
p5-s6-p5   99.25      104.49	SOURCE3            1	
s4-s6-s4   61.51      101.99	SOURCE3            1	
s4-s6-s6   65.42       90.17	SOURCE3            1	
s6-s6-s6   61.12      103.29	SOURCE3            1	
sh-s6-sh   59.41      106.43	SOURCE3            1	0.0000
sh-s6-ss   60.36      102.64	SOURCE3            1	
s -s6-s    60.63      109.34	SOURCE3            1	0.0000
ss-s6-ss   60.46      101.82	SOURCE3            1	0.0000
br-sh-hs   43.54       95.64	SOURCE3            1	0.0000
c1-sh-hs   48.23       95.99	calculated_based_on_C#C-SH       0	
c2-sh-hs   45.81       97.08	SOURCE4            5	0.3132
c3-sh-hs   44.94       96.60	SOURCE3           12	0.8009
ca-sh-hs   46.32       94.84	SOURCE4           13	0.4130
cc-sh-hs   46.41       95.38	SOURCE4            8	1.1410
c -sh-hs   45.96       96.07	SOURCE3            6	1.1164
f -sh-hs   48.09       96.50	SOURCE3            1	0.0000
hs-sh-hs   37.45       93.72	SOURCE3            3	0.4777
hs-sh-i    37.09       96.44	SOURCE3            1	0.0000
hs-sh-n1   51.69       93.51	HF/6-31G*          1	
hs-sh-n2   48.12       95.82	SOURCE3            5	3.1495
hs-sh-n    48.41       95.59	SOURCE3            4	3.9065
hs-sh-n3   48.06       95.98	SOURCE3            3	1.1735
hs-sh-n4   47.15       93.13	SOURCE3            3	0.1675
hs-sh-na   48.12       97.38	SOURCE3            9	1.0223
hs-sh-nh   47.52      101.11	SOURCE3            1	0.0000
hs-sh-no   47.35       92.93	SOURCE3            1	0.0000
hs-sh-o    48.22      109.23	SOURCE3            2	0.0068
hs-sh-oh   48.75       98.64	SOURCE3            2	0.0605
hs-sh-os   49.35       98.15	SOURCE3            3	0.1661
hs-sh-p2   56.52       99.12	SOURCE3           10	5.4110
hs-sh-p3   53.11       95.81	SOURCE3            3	0.4396
hs-sh-p4   54.01       94.22	SOURCE3            4	0.7605
hs-sh-p5   54.80       94.52	SOURCE3            3	0.5589
hs-sh-s    40.94      102.87	SOURCE3            2	0.0000
hs-sh-s4   42.04       92.16	SOURCE3            3	1.6519
hs-sh-s6   42.91       93.83	SOURCE3            3	1.2561
hs-sh-sh   42.80       99.07	SOURCE3            2	0.0000
hs-sh-ss   42.59       99.17	SOURCE3            3	0.2457
br-ss-br   67.00      102.92	SOURCE3            1	0.0000
br-ss-c3   63.06       99.03	SOURCE3            1	0.0000
c1-ss-c1   66.30       98.30	SOURCE2            1	0.0000
c1-ss-c3   62.89       99.90	SOURCE2            1	0.0000
c2-ss-c2   63.71       99.56	SOURCE3            1	0.0000
c2-ss-c3   61.87      100.37	SOURCE4          100	2.3280
c2-ss-cy   65.30       88.61	SOURCE4           27	0.4481
c2-ss-n2   64.45      106.76	SOURCE3            1	0.0000
c2-ss-na   65.02      100.51	SOURCE3            6	6.9702
c2-ss-os   69.78       89.76	SOURCE3            1	0.0000
c2-ss-ss   64.78       92.26	SOURCE3            1	0.0000
c3-ss-c3   60.63       99.92	SOURCE3           14	2.0723
c3-ss-ca   60.80      102.12	SOURCE4          161	1.3084
c3-ss-cc   61.74      100.75      CORR           87
c3-ss-cd   61.74      100.75      CORR           87
c3-ss-cl   56.40       99.40	SOURCE2            1	0.0000
c3-ss-cy   61.94       94.32	SOURCE4           62	0.3646
c3-ss-f    63.40       97.49	SOURCE3            1	0.0000
c3-ss-i    56.03      100.00	SOURCE3            1	0.0000
c3-ss-n1   65.93       98.44	HF/6-31G*          1	
c3-ss-n2   65.94       96.42	SOURCE3            5	1.3604
c3-ss-n3   64.10       98.83	SOURCE3            3	0.2909
c3-ss-n    63.71      100.30	SOURCE3            4	0.6579
c3-ss-n4   62.94       97.79	SOURCE3            3	0.2002
c3-ss-na   63.51      100.14	SOURCE3           12	1.7415
c3-ss-nh   63.75      100.63	SOURCE3            1	0.0000
c3-ss-no   62.40       98.62	SOURCE3            1	0.0000
c3-ss-o    64.67      106.60	SOURCE3            2	1.6714
c3-ss-oh   65.29       98.28	SOURCE3            2	1.4326
c3-ss-os   64.97       98.21	SOURCE3            4	1.7097
c3-ss-p2   80.22       98.41	SOURCE3            8	0.9454
c3-ss-p3   76.29       98.70	SOURCE3            3	0.0356
c3-ss-p4   76.93       98.16	SOURCE3            4	0.1361
c3-ss-p5   75.86      100.22	SOURCE4           23	1.1410
c3-ss-s4   60.11       96.37	SOURCE3            3	0.0202
c3-ss-s    59.94      101.90	SOURCE3            1	0.0000
c3-ss-s6   60.94       96.76	SOURCE3            3	1.5680
c3-ss-sh   60.36      101.93	SOURCE3            1	0.0000
c3-ss-ss   60.34      103.10	SOURCE4           70	1.3377
ca-ss-ca   62.76       98.71	SOURCE4           97	1.2321
ca-ss-cc   66.53       89.47      CORR          134
ca-ss-cd   66.53       89.47      CORR          134
ca-ss-cl   56.45      101.05	SOURCE3            1	0.0000
ca-ss-n    65.76       97.16	SOURCE3            1	
ca-ss-na   64.76       99.32	SOURCE3            1	
ca-ss-nc   69.21       94.76	SOURCE3            1	0.0000
ca-ss-nd   69.21       94.76	SOURCE3            1	same_as_ca-ss-nc
ca-ss-ss   60.39      104.90	SOURCE4           19	0.8743
c -ss-c2   65.63       92.43	SOURCE3            1	0.0000
c -ss-c3   61.48      100.29	SOURCE3            5	2.2127
c -ss-c    62.20      101.40	SOURCE3            1	0.0000
c -ss-cc   65.61       92.43	SOURCE4           14	2.3600
cc-ss-cc   67.01       89.91	SOURCE3           11	2.2164
cc-ss-cd   67.07       89.74	SOURCE4           49	0.7509
cc-ss-n    66.42       97.16	SOURCE3            1	same_as_cd-ss-n
cc-ss-na   65.39       99.33	SOURCE3           18	same_as_cd-ss-na
cc-ss-nc   70.31       94.08      CORR           13
cc-ss-os   66.48       98.81	SOURCE3            2	2.1583
cc-ss-ss   63.91       94.76      CORR           13
cd-ss-cd   67.01       89.91	SOURCE3           11	2.2164
cd-ss-n    66.42       97.16	SOURCE3            1	0.0000
cd-ss-na   65.39       99.33	SOURCE3           18	2.5847
cd-ss-nd   70.31       94.08      CORR           13
cd-ss-os   66.48       98.81	SOURCE3            2	same_as_cc-ss-os
cd-ss-ss   63.91       94.76      CORR           13
cl-ss-cl   52.39      103.37	SOURCE3            1	0.0000
cx-ss-cx   87.49       48.30	SOURCE2            1	0.0000
f -ss-f    66.18       98.30	SOURCE2            1	0.0000
f -ss-ss   59.85      108.30	SOURCE2            1	0.0000
i -ss-i    58.15      106.29	SOURCE3            1	0.0000
n1-ss-n1   73.07       96.96	HF/6-31G*          1	
n2-ss-n2   71.12       96.75	SOURCE3            1	0.0000
n3-ss-n3   66.50      102.34	SOURCE3            1	0.0000
n4-ss-n4   63.55      101.19	SOURCE3            1	0.0000
na-ss-na   65.92      102.81	SOURCE3            1	0.0000
nc-ss-nc   75.03       97.94      CORR            9
nd-ss-nd   75.03       97.94      CORR            9
nh-ss-nh   65.30      107.89	SOURCE3            1	0.0000
n -ss-n    66.45      103.10	SOURCE3            1	0.0000
no-ss-no   61.43      106.43	SOURCE3            1	0.0000
oh-ss-oh   68.23      104.25	SOURCE3            1	0.0000
o -ss-o    69.80      119.30	SOURCE2            1	0.0000
o -ss-p5   78.64      106.41	SOURCE3            1	0.0000
o -ss-s6   62.35      105.39	SOURCE3            1	
os-ss-os   67.76      102.99	SOURCE3            1	0.0000
o -ss-ss   62.04      112.70	SOURCE2            1	0.0000
p2-ss-p2  105.52       99.52	SOURCE3            1	0.0000
p3-ss-p3   96.77      101.67	SOURCE3            1	
p5-ss-p5  103.25       89.83	SOURCE3            1	0.0000
s4-ss-s4   60.86       96.08	SOURCE3            1	0.0000
s4-ss-s6   59.93      101.26	SOURCE3            1	
s6-ss-s6   60.46      101.81	SOURCE3            1	0.0000
sh-ss-sh   60.28      107.54	SOURCE3            1	0.0000
sh-ss-ss   60.81      106.53	SOURCE3            1	
s -ss-s    57.67      115.04	SOURCE3            1	
ss-ss-ss   60.44      108.76	SOURCE4            8	0.2385
c3-sx-ca   61.85       96.41	SOURCE4           13	0.3130
c3-sx-cc   62.52       95.11	SOURCE4           17	0.6557
c3-sx-ce   62.82       94.95	SOURCE3            3	0.0007
c3-sx-cf   62.82       94.95	SOURCE3            3	same_as_c3-sx-ce
c3-sx-ne   65.33       90.06	SOURCE3            5	1.9627
c3-sx-nf   65.33       90.06	SOURCE3            5	same_as_c3-sx-ne
c3-sx-o    64.94      107.88	SOURCE3           30	0.8721
c3-sx-pe   76.99       94.32	SOURCE3            7	0.5547
c3-sx-pf   76.99       94.32	SOURCE3            7	same_as_c3-sx-pe
c3-sx-px   74.26       96.46	SOURCE3            3	1.3351
c3-sx-py   74.13       95.67	SOURCE3            1	0.0000
c3-sx-sx   57.22       91.47	SOURCE3            4	1.9919
c3-sx-sy   58.71       95.47	SOURCE3            3	2.8422
ca-sx-ca   61.97       95.21	SOURCE3            1	0.0000
ca-sx-o    64.82      106.89	SOURCE4           25	0.5562
c -sx-c3   62.01       92.71	SOURCE3            3	0.3095
c -sx-c    62.83       86.85	SOURCE3            1	0.0000
cc-sx-o    65.92      104.49	SOURCE4           17	1.7759
ce-sx-ce   63.02       94.96	SOURCE3            1	0.0000
ce-sx-o    65.38      107.47	SOURCE3            5	0.3128
cf-sx-cf   63.02       94.96	SOURCE3            1	same_as_ce-sx-ce
cf-sx-o    65.38      107.47	SOURCE3            5	same_as_ce-sx-o
c -sx-o    63.47      106.17	SOURCE3            5	0.9477
ne-sx-ne   66.37       90.17	SOURCE3            1	0.0000
ne-sx-o    65.36      109.20	SOURCE3            7	1.4542
nf-sx-nf   66.37       90.17	SOURCE3            1	same_as_ne-sx-ne
nf-sx-o    65.36      109.20	SOURCE3            7	same_as_ne-sx-o
o -sx-pe   77.00      106.43	SOURCE3            9	2.8345
o -sx-pf   77.00      106.43	SOURCE3            9	same_as_o-sx-pe
o -sx-px   75.16      104.77	SOURCE3            3	1.9810
o -sx-py   73.10      109.13	SOURCE3            7	5.6840
o -sx-sx   55.68      104.65	SOURCE3            6	3.0524
o -sx-sy   59.44      103.41	SOURCE3            5	0.9618
pe-sx-pe   99.19       92.62	SOURCE3            1	0.0000
pf-sx-pf   99.19       92.62	SOURCE3            1	same_as_pe-sx-pe
py-sx-py  110.11       69.23	SOURCE3            3	17.4143
sx-sx-sx   58.65       84.90	SOURCE3            1	0.0000
sy-sx-sy   59.25       93.52	SOURCE3            1	0.0000
c3-sy-ca   60.74      103.86	SOURCE4           54	0.3180
c3-sy-cc   61.24      102.19	SOURCE4           12	1.5324
c3-sy-ce   60.79      103.81	SOURCE3            3	0.3368
c3-sy-cf   60.79      103.81	SOURCE3            3	same_as_c3-sy-ce
c3-sy-ne   63.01      103.12	SOURCE3            5	4.1882
c3-sy-nf   63.01      103.12	SOURCE3            5	same_as_c3-sy-ne
c3-sy-o    65.97      108.48	SOURCE3           62	0.8576
c3-sy-pe   71.79      106.03	SOURCE3            6	2.6117
c3-sy-pf   71.79      106.03	SOURCE3            6	same_as_c3-sy-pe
c3-sy-px   71.71      103.62	SOURCE3            3	0.7078
c3-sy-py   73.48      103.39	SOURCE3            3	0.4563
c3-sy-sx   56.27      104.64	SOURCE3            3	4.6276
c3-sy-sy   57.43      100.78	SOURCE3            4	1.1633
ca-sy-ca   60.65      104.04	SOURCE4           25	2.0762
ca-sy-cc   60.36      105.09	SOURCE4            5	0.3628
ca-sy-n3   64.10      102.48	SOURCE4          180	1.0802
ca-sy-n    62.89      105.45	SOURCE4           51	1.1497
ca-sy-ne   62.86      103.47	SOURCE4           11	1.6071
ca-sy-nh   62.86      105.59	SOURCE4           78	1.5805
ca-sy-o    65.84      108.73	SOURCE3           26	1.2638
ca-sy-oh   65.64      101.25	SOURCE4           23	0.9100
ca-sy-os   67.64       92.98	SOURCE3            1	0.0000
c -sy-c3   60.09      101.25	SOURCE3            3	1.1850
c -sy-c    59.23       99.81	SOURCE3            1	0.0000
cc-sy-n3   64.10      102.54      CORR           30
cc-sy-o    66.17      107.71      CORR          100
cd-sy-n3   64.10      102.54      CORR           30
cd-sy-nh   65.53       97.20	SOURCE4            6	0.2429
cd-sy-o    66.17      107.71      CORR          100
ce-sy-ce   61.09      102.78	SOURCE3            1	0.0000
ce-sy-o    66.35      107.25	SOURCE3           10	0.5477
cf-sy-cf   61.09      102.78	SOURCE3            1	same_as_ce-sy-ce
cf-sy-o    66.35      107.25	SOURCE3           10	same_as_ce-sy-o
c -sy-o    64.07      107.23	SOURCE3           10	0.8425
f -sy-o    63.64      105.60	SOURCE4            7	0.2000
n2-sy-o    61.16      123.53	SOURCE4            6	1.2388
n3-sy-ne   66.36      102.40	SOURCE4            5	1.3390
n3-sy-o    70.45      107.11	SOURCE4          375	1.1257
na-sy-na   67.74       98.04	SOURCE3            1	
nc-sy-nc   75.24       98.04	SOURCE3            2	
nd-sy-nd   75.24       98.04	SOURCE3            2	
ne-sy-ne   66.58       98.62	SOURCE3            1	0.0000
ne-sy-o    68.89      107.06	SOURCE3           14	2.2705
nf-sy-nf   66.58       98.62	SOURCE3            1	same_as_ne-sy-ne
nf-sy-o    68.89      107.06	SOURCE3           14	same_as_ne-sy-o
nh-sy-o    70.18      106.38	SOURCE4          123	1.6517
n -sy-o    69.79      107.50	SOURCE4           61	1.8720
o -sy-o    72.40      121.88	SOURCE3           46	0.9495
o -sy-oh   72.26      106.93	SOURCE3            8	0.7424
o -sy-os   70.39      108.31	SOURCE4            7	0.1222
o -sy-pe   75.40      106.90	SOURCE3           12	1.4524
o -sy-pf   75.40      106.90	SOURCE3           12	same_as_o-sy-pe
o -sy-px   74.45      106.17	SOURCE3            6	0.7059
o -sy-py   76.54      106.67	SOURCE3           10	0.6478
o -sy-sx   58.62      106.33	SOURCE3           10	2.0456
o -sy-sy   58.79      106.19	SOURCE3           12	0.1754
py-sy-py   92.79      104.49	SOURCE3            1	0.0000
sx-sy-sx   56.74      101.99	SOURCE3            1	0.0000
sy-sy-sy   56.50      103.29	SOURCE3            1	0.0000
c2-c1-cf   58.18      179.01       NEW            6
c3-c1-ch   55.79      178.52       NEW           39
nf-c1-s    57.59      175.81       NEW            8
br-c2-cf   63.21      121.59       NEW            7
cd-c2-h4   49.19      120.33       NEW            7
cd-c2-nh   69.46      122.96       NEW           10
cd-c2-o    72.80      123.59       NEW            6
cf-c2-cl   58.06      123.90       NEW           11
cf-c2-h4   49.38      122.29       NEW           75
cf-c2-na   68.82      123.71       NEW            6
cf-c2-nh   70.64      120.72       NEW           93
cf-c2-no   68.45      119.65       NEW            5
cf-c2-o    73.66      123.08       NEW            5
cf-c2-oh   70.90      123.27       NEW           42
cf-c2-os   70.47      122.52       NEW           51
h4-c2-nf   52.87      119.63       NEW           10
h5-c2-nf   52.76      119.62       NEW           17
nf-c2-os   74.86      118.76       NEW            5
nf-c2-ss   65.41      120.06       NEW            9
n -c2-nf   70.89      125.38       NEW           10
ca-c3-cf   63.81      112.33       NEW           51
cd-c3-cx   63.85      112.55       NEW            5
c -c3-cf   64.02      111.98       NEW           16
cd-c3-hx   47.17      111.02       NEW            9
cd-c3-n2   66.85      110.47       NEW           11
cd-c3-n4   64.88      115.58       NEW            6
cd-c3-na   66.43      113.39       NEW            8
cd-c3-p5   76.89      116.23       NEW            6
cf-c3-cf   64.24      111.44       NEW           18
cf-c3-n    67.09      110.41       NEW            6
cf-c3-oh   68.00      111.05       NEW           17
cf-c3-os   68.64      108.10       NEW           16
cf-c3-ss   61.87      111.10       NEW            7
cd-ca-cq   64.63      124.30       NEW           10
cf-ca-na   67.44      119.85       NEW            9
ch-ca-cq   65.26      121.53       NEW           12
cl-ca-cq   58.19      120.31       NEW           18
cq-ca-f    67.10      119.39       NEW           16
cq-ca-h4   48.15      120.03       NEW           27
cq-ca-na   72.91      108.79       NEW          165
cq-ca-nb   68.56      123.72       NEW           50
cq-ca-nh   68.66      121.52       NEW           11
cq-ca-oh   69.26      120.96       NEW           12
cq-ca-ss   63.87      112.75       NEW            8
ca-c -nf   67.74      114.39       NEW            5
br-cd-c    63.98      115.68       NEW            8
br-cd-cd   61.82      124.89       NEW            8
br-cd-cc   62.26      124.56       NEW           32
br-cd-na   64.60      121.42       NEW            6
ca-cd-cf   62.51      127.87       NEW           11
ca-cd-nh   67.46      122.45       NEW            9
cd-c -cf   64.64      115.68       NEW            6
cd-cd-f    66.35      119.41       NEW            7
c -cd-ch   64.98      118.14       NEW            7
cd-cd-sy   59.22      128.36       NEW            8
cc-cd-f    67.42      121.08       NEW           28
cc-cd-no   65.78      128.95       NEW          117
c -cd-f    66.16      116.87       NEW           16
ch-cd-na   67.51      122.35       NEW            5
ch-cd-ss   62.33      120.70       NEW           12
cd-c -h4   47.13      115.45       NEW            5
cl-cd-na   59.37      121.61       NEW           12
cl-cd-ss   58.09      119.85       NEW           11
c -cd-nf   67.11      119.88       NEW            6
cd-c -s    61.67      127.94       NEW           12
cd-c -ss   63.47      112.52       NEW           10
cx-cd-nc   65.61      127.75       NEW           12
cx-cd-os   67.94      118.08       NEW           10
cc-c -cx   63.88      117.46       NEW           13
cc-c -nc   68.65      113.75       NEW           14
cf-c -cx   63.95      116.25       NEW            6
cf-c -h4   46.93      114.88       NEW           19
cf-c -ss   63.94      110.39       NEW            5
na-cd-no   68.48      124.90       NEW           48
na-cd-oh   73.25      117.26       NEW           16
na-cd-sx   63.25      117.04       NEW           13
na-cd-sy   63.13      120.55       NEW            7
nd-cd-no   69.31      121.54       NEW            7
nc-cd-nc   70.88      128.17       NEW            7
nc-cd-nf   69.29      129.66       NEW            7
nc-cd-no   69.90      122.68       NEW           16
nc-cd-sh   62.75      124.92       NEW            5
nc-cd-sx   60.81      127.60       NEW           14
nc-cd-sy   62.75      123.08       NEW           13
nf-cd-ss   65.39      116.99       NEW            7
n -cd-n2   74.78      114.48       NEW           15
no-cd-os   71.01      117.59       NEW           62
no-cd-ss   63.76      121.10       NEW           10
ca-cc-cf   65.09      125.10       NEW            9
ca-cc-na   67.03      123.45       NEW           39
cd-cc-cg   64.92      126.05       NEW           30
cd-cc-cy   63.93      122.13       NEW           10
cd-cc-nd   69.42      123.82       NEW           14
cc-cc-cy   63.17      120.93       NEW            6
cf-cc-nc   68.22      124.90       NEW            5
c -cc-h4   46.77      118.19       NEW            8
na-cc-nh   72.43      116.98       NEW           46
na-cc-ss   67.07      111.46       NEW           20
nc-cc-nc   69.47      125.58       NEW           13
oh-cc-os   75.54      111.61       NEW            6
c2-cf-cl   57.87      119.51       NEW           24
c2-cf-h4   48.64      125.58       NEW           11
c2-cf-n1   72.67      117.85       NEW            7
c2-cf-na   69.29      119.19       NEW            5
c2-cf-oh   70.32      123.78       NEW           10
c3-cf-ch   63.79      118.48       NEW            8
c3-cf-ne   67.26      120.75       NEW            6
c3-cf-nh   65.76      119.90       NEW            5
ca-cf-cf   63.84      119.62       NEW           14
ca-cf-cl   57.99      114.22       NEW            6
ca-cf-h4   46.71      116.86       NEW           74
ca-cf-nh   67.87      115.51       NEW           93
ca-cf-os   68.60      115.58       NEW            8
ca-cf-ss   61.21      117.73       NEW            5
c -cf-ca   63.79      117.98       NEW            8
cd-cf-cc   63.28      130.36       NEW            5
c -cf-cf   63.46      120.89       NEW           16
c -cf-ch   64.57      118.32       NEW           15
cd-cf-h4   47.52      115.40       NEW           29
c -cf-cl   57.67      115.40       NEW            6
cd-cf-nh   67.31      119.17       NEW            8
c -cf-cy   72.72       88.22       NEW           19
cf-cf-cl   57.29      117.93       NEW           12
cf-cf-oh   69.29      116.89       NEW           11
ce-cf-cy   60.53      137.74       NEW           13
ce-cf-h4   49.02      123.76       NEW            5
ce-cf-n1   72.03      120.03       NEW            6
ce-cf-nh   69.48      121.52       NEW           12
ch-cf-n2   69.59      121.43       NEW            6
c -cf-oh   68.34      117.92       NEW            5
c -cf-os   69.09      113.78       NEW           21
h4-cf-n1   52.58      116.36       NEW            7
h4-cf-nf   49.72      115.81       NEW            7
n2-cf-os   74.58      118.13       NEW            6
n2-cf-ss   64.40      117.23       NEW            6
nf-cf-nh   71.89      112.91       NEW           12
ne-cf-nh   73.31      118.13       NEW            6
ca-ce-cd   62.70      130.80       NEW           12
c -ce-cc   64.25      117.76       NEW           10
c -ce-n2   70.16      114.88       NEW            5
h4-ce-nf   52.29      120.21       NEW            6
c1-ch-cd   56.97      178.60       NEW            6
ch-cg-cg   58.68      179.67       NEW            7
n -c -nf   74.43      110.37       NEW           10
ca-cq-na   68.78      119.43       NEW           21
nb-cq-nb   71.31      125.72       NEW            5
cd-cx-hc   47.37      113.84       NEW           15
cf-cy-h2   45.50      117.25       NEW           17
cf-cy-n    74.69       88.02       NEW           14
cf-cy-ss   58.47      121.33       NEW           13
cd-n2-na   73.01      108.92       NEW            9
cd-n2-nh   70.37      118.47       NEW            6
c3-n4-cd   62.84      111.09       NEW            7
c3-na-cq   63.76      119.46       NEW            7
ca-na-cq   65.88      120.96       NEW           20
cd-na-cf   63.05      126.61       NEW            8
cq-nb-nb   68.79      121.11       NEW           12
c -n -cf   62.21      131.83       NEW          146
ca-nc-nd   73.55      108.41       NEW            9
c2-nf-ch   68.36      123.58       NEW           12
c -nf-sy   61.66      116.05       NEW            6
c3-nh-ce   63.47      119.92       NEW           20
cd-nh-n2   68.23      119.66       NEW            5
cd-nh-sy   61.22      122.91       NEW           23
cf-nh-sy   63.58      112.97       NEW            7
hn-n -nd   50.74      115.24       NEW           10
cd-no-o    70.34      117.52       NEW          198
n3-py-nf   41.93      108.44       NEW           12
cd-s6-o    70.23      103.63       NEW            9
cd-sh-hs   46.41       95.38       NEW            8
c -ss-cd   65.61       92.43       NEW           14
c3-sx-cd   62.52       95.11       NEW           17
cd-sx-o    65.92      104.49       NEW           17
c3-sy-cd   61.24      102.19       NEW           12
ca-sy-cd   60.36      105.09       NEW            5
ca-sy-nf   62.86      103.47       NEW           11
cc-sy-nh   65.53       97.20       NEW            6
n3-sy-nf   66.36      102.40       NEW            5

dihedral_type func  Kdih		angle            n
X -c -c -X    4    1.200       180.000           2.000
X -c -c1-X    2    0.000       180.000           2.000     
X -c -cg-X    2    0.000       180.000           2.000      same as X-c-c1-X 
X -c -ch-X    2    0.000       180.000           2.000     
X -c -c2-X    4    8.700       180.000           2.000      intrpol.bsd.on C6H6
X -c -cu-X    4    8.700       180.000           2.000      intrpol.bsd.on C6H6
X -c -cv-X    4    8.700       180.000           2.000      intrpol.bsd.on C6H6
X -c -ce-X    4    8.700       180.000           2.000      intrpol.bsd.on C6H6
X -c -cf-X    4    8.700       180.000           2.000      intrpol.bsd.on C6H6
X -c -c3-X    6    0.000       180.000           2.000      JCC, 7, (1986), 230
X -c -cx-X    6    0.000       180.000           2.000      JCC, 7, (1986), 230
X -c -cy-X    6    0.000       180.000           2.000      JCC, 7, (1986), 230
X -c -ca-X    4    4.000       180.000           2.000      optimized by Junmei Wang, Jan-2013
X -c -cc-X    4   11.500       180.000           2.000      statistic value 
X -c -cd-X    4   11.500       180.000           2.000      statistic value 
X -c -n -X    4   10.000       180.000           2.000      AA,NMA (no c-n3, c-n4, c-nh)
X -c -n2-X    2    8.300       180.000           2.000      double bond, same as X-c2-n2-X
X -c -nc-X    2    8.00        180.000           2.000      same as X-C-NC-X 
X -c -nd-X    2    8.00        180.000           2.000      same as X-C-NC-X 
X -c -ne-X    2    0.400       180.000           2.000      single bond
X -c -nf-X    2    0.400       180.000           2.000      single bond
X -c -na-X    4    5.800       180.000          -2.000
X -c -na-X    4    1.400       180.000           4.000
X -c -no-X    4    1.800       180.000           2.000      
X -c -oh-X    2    4.600       180.000           2.000      Junmei et al, 1999
X -c -os-X    2    5.400       180.000           2.000      Junmei et al, 1999
X -c -p2-X    2   13.300       180.000           2.000      double bond, same as X-c2-p2-X 
X -c -pc-X    2    4.000       180.000           2.000      estimated   
X -c -pd-X    2    4.000       180.000           2.000      estimated 
X -c -pe-X    2    0.000       180.000           2.000      single bond
X -c -pf-X    2    0.000       180.000           2.000      single bond
X -c -p3-X    4    6.200       180.000           2.000
X -c -p4-X    4    5.400       180.000           2.000
X -c -px-X    4    5.400       180.000           2.000     
X -c -p5-X    4    4.000         0.000           2.000
X -c -py-X    4    4.000         0.000           2.000      
X -c -sh-X    2    4.500       180.000           2.000
X -c -ss-X    2    6.200       180.000           2.000
X -c -s4-X    4    0.800       180.000           2.000
X -c -sx-X    4    0.800       180.000           2.000     
X -c -s6-X    6    3.000         0.000           2.000
X -c -sy-X    6    3.000         0.000           2.000    
X -c1-c1-X    1    0.000       180.000           2.000      for both triple and single bonds
X -c1-cg-X    1    0.000       180.000           2.000      for both triple and single bonds
X -c1-ch-X    1    0.000       180.000           2.000      for both triple and single bonds
X -cg-cg-X    1    0.000       180.000           2.000      for both triple and single bonds
X -ch-ch-X    1    0.000       180.000           2.000      for both triple and single bonds
X -cg-ch-X    1    0.000       180.000           2.000      for both triple and single bonds
X -c1-c2-X    2    0.000       180.000           2.000     
X -c1-c3-X    3    0.000       180.000           2.000     
X -c1-ca-X    2    0.000       180.000           2.000     
X -c1-cc-X    2    0.000       180.000           2.000     
X -c1-cd-X    2    0.000       180.000           2.000     
X -c1-ce-X    2    0.000       180.000           2.000     
X -c1-cf-X    2    0.000       180.000           2.000     
X -c1-cu-X    2    0.000       180.000           2.000     
X -c1-cv-X    2    0.000       180.000           2.000     
X -c1-cx-X    3    0.000       180.000           2.000     
X -c1-cy-X    3    0.000       180.000           2.000     
X -c1-n -X    2    0.000       180.000           2.000     
X -c1-n2-X    1    0.000       180.000           2.000     
X -c1-n3-X    2    0.000       180.000           2.000     
X -c1-n4-X    3    0.000       180.000           2.000     
X -c1-na-X    2    0.000       180.000           2.000     
X -c1-nb-X    2    0.000       180.000           2.000     
X -c1-nc-X    2    0.000       180.000           2.000     
X -c1-nd-X    2    0.000       180.000           2.000     
X -c1-ne-X    2    0.000       180.000           2.000     
X -c1-nf-X    2    0.000       180.000           2.000     
X -c1-nh-X    2    0.000       180.000           2.000     
X -c1-no-X    2    0.000       180.000           2.000     
X -c1-oh-X    1    0.000       180.000           2.000     
X -c1-os-X    1    0.000       180.000           2.000     
X -c1-p2-X    1    0.000       180.000           2.000     
X -c1-pb-X    1    0.000       180.000           2.000     
X -c1-pc-X    1    0.000       180.000           2.000     
X -c1-pd-X    1    0.000       180.000           2.000     
X -c1-pe-X    1    0.000       180.000           2.000     
X -c1-pf-X    1    0.000       180.000           2.000     
X -c1-p3-X    2    0.000       180.000           2.000     
X -c1-p4-X    2    0.000       180.000           2.000     
X -c1-px-X    2    0.000       180.000           2.000     
X -c1-p5-X    3    0.000       180.000           2.000     
X -c1-py-X    3    0.000       180.000           2.000     
X -c1-s2-X    1    0.000       180.000           2.000     
X -c1-sh-X    1    0.000       180.000           2.000     
X -c1-ss-X    1    0.000       180.000           2.000     
X -c1-s4-X    2    0.000       180.000           2.000     
X -c1-sx-X    2    0.000       180.000           2.000     
X -c1-s6-X    3    0.000       180.000           2.000     
X -c1-sy-X    3    0.000       180.000           2.000     
X -c2-c2-X    4   26.600       180.000           2.000      c2=c2 double bond, intrpol.bsd.on C6H6
X -c2-ce-X    4   26.600       180.000           2.000      c2=c2 double bond, intrpol.bsd.on C6H6
X -c2-cf-X    4   26.600       180.000           2.000      c2=c2 double bond, intrpol.bsd.on C6H6
X -ce-cf-X    4   26.600       180.000           2.000      c2=c2 double bond, intrpol.bsd.on C6H6
X -ce-ce-X    4    4.000       180.000           2.000      c2-c2 single bond, parm99 
X -cf-cf-X    4    4.000       180.000           2.000      c2-c2 single bond, parm99 
X -cc-cd-X    4   16.000       180.000           2.000      statistic value of parm94
X -cc-cc-X    4   16.000       180.000           2.000      statistic value of parm94
X -cd-cd-X    4   16.000       180.000           2.000      statistic value of parm94
X -c2-c3-X    6    0.000         0.000           2.000      JCC,7,(1986),230
X -c2-ca-X    4    2.800       180.000           2.000      optimized by Junmei Wang, March 2013
X -c2-n -X    4    2.600       180.000           2.000
X -c2-n2-X    2    8.300       180.000           2.000      double bond, parm99
X -c2-ne-X    2    8.300       180.000           2.000      double bond, parm99
X -c2-nf-X    2    8.300       180.000           2.000      double bond, parm99
X -ce-ne-X    2    1.600       180.000           2.000      single bond
X -cf-nf-X    2    1.600       180.000           2.000      single bond
X -c2-nc-X    2    9.500       180.000           2.000      statistic value from parm94
X -c2-nd-X    2    9.500       180.000           2.000      statistic value from parm94
X -cc-nd-X    2    9.500       180.000           2.000      statistic value from parm94
X -cd-nc-X    2    9.500       180.000           2.000      statistiv value from parm94
X -cc-nc-X    2    9.500       180.000           2.000      statistic value from parm94
X -cd-nd-X    2    9.500       180.000           2.000      statistiv value from parm94
X -c2-n3-X    4    1.200       180.000           2.000      intrpol.  
X -c2-n4-X    6    0.000       180.000           3.000      intrpol. 
X -c2-na-X    4    2.500       180.000           2.000
X -cc-na-X    4    6.800       180.000           2.000      statistic value from parm94
X -cd-na-X    4    6.800       180.000           2.000      statistic value from parm94
X -c2-nh-X    4    2.700       180.000           2.000
X -c2-no-X    4    3.000       180.000           2.000
X -c2-oh-X    2    2.100       180.000           2.000      parm99 
X -c2-os-X    2    2.100       180.000           2.000      parm99 
X -c2-p2-X    2   13.300       180.000           2.000      double bond
X -c2-pe-X    2   13.300       180.000           2.000      double bond
X -c2-pf-X    2   13.300       180.000           2.000      double bond
X -ce-pf-X    2   13.300       180.000           2.000      double bond
X -ce-pe-X    2    1.900       180.000           2.000      single bond
X -cf-pf-X    2    1.900       180.000           2.000      single bond
X -c2-pc-X    2    9.500       180.000           2.000      estimated 
X -c2-pd-X    2    9.500       180.000           2.000      estimated 
X -cc-pc-X    2    9.500       180.000           2.000      estimated 
X -cc-pd-X    2    9.500       180.000           2.000      estimated 
X -cd-pc-X    2    9.500       180.000           2.000      estimated 
X -cd-pd-X    2    9.500       180.000           2.000      estimated
X -c2-p3-X    4    1.800       180.000           2.000
X -c2-p4-X    4   26.600       180.000           2.000      c2=p4 double bond !!!  
X -ce-p4-X    4   26.600       180.000           2.000      c2=p4 double bond !!!  
X -cf-p4-X    4   26.600       180.000           2.000      c2=p4 double bond !!!  
X -c2-px-X    4    1.300         0.000           2.000
X -ce-px-X    4    1.300         0.000           2.000
X -cf-px-X    4    1.300         0.000           2.000
X -c2-p5-X    6   39.900       180.000           2.000      c2=p5 double bond !!!
X -ce-p5-X    6   39.900       180.000           2.000      c2=p5 double bond !!!
X -cf-p5-X    6   39.900       180.000           2.000      c2=p5 double bond !!!
X -c2-py-X    6    8.600       180.000           2.000
X -ce-py-X    6    8.600       180.000           2.000
X -cf-py-X    6    8.600       180.000           2.000
X -c2-sh-X    2    1.000       180.000           2.000
X -c2-ss-X    2    2.200       180.000           2.000
X -c2-s4-X    4   26.600       180.000           2.000      c2=s4 double bond  !!!
X -ce-s4-X    4   26.600       180.000           2.000      c2=s4 double bond  !!!
X -cf-s4-X    4   26.600       180.000           2.000      c2=s4 double bond  !!!
X -c2-sx-X    4    2.400         0.000           2.000
X -ce-sx-X    4    2.400         0.000           2.000
X -cf-sx-X    4    2.400         0.000           2.000
X -c2-s6-X    6   39.900       180.000           2.000      c2=s6 double bond  !!!
X -ce-s6-X    6   39.900       180.000           2.000      c2=s6 double bond  !!!
X -cf-s6-X    6   39.900       180.000           2.000      c2=s6 double bond  !!!
X -c2-sy-X    6    7.600       180.000           2.000
X -ce-sy-X    6    7.600       180.000           2.000
X -cf-sy-X    6    7.600       180.000           2.000
X -c3-c3-X    9    1.400         0.000           3.000      JCC,7,(1986),230
X -cx-cx-X    9    1.400         0.000           3.000      same as X-c3-c3-X 
X -cy-cy-X    9    1.400         0.000           3.000      same as X-c3-c3-X 
X -c3-ca-X    6    0.000         0.000           2.000      JCC,7,(1986),230
X -c3-n -X    6    0.000         0.000           2.000      JCC,7,(1986),230
X -cx-n -X    6    0.000         0.000           2.000      same as X-c3-n-X 
X -cy-n -X    6    0.000         0.000           2.000      same as X-c3-n-X
X -c3-n2-X    6    0.000         0.000           3.000      JCC,7,(1986),230
X -c3-ne-X    6    0.000         0.000           3.000      JCC,7,(1986),230
X -c3-nf-X    6    0.000         0.000           3.000      JCC,7,(1986),230
X -c3-n3-X    6    1.800         0.000           3.000      Junmei et al, 1999 
X -c3-n4-X    9    1.400         0.000           3.000      JCC,7,(1986),230
X -c3-na-X    6    0.000         0.000           2.000      JCC,7,(1986),230
X -c3-nh-X    6    0.000         0.000           2.000      JCC,7,(1986),230
X -c3-no-X    6    0.000         0.000           2.000      JCC,7,(1986),230
X -c3-oh-X    3    0.500         0.000           3.000      JCC,7,(1986),230
X -c3-os-X    3    1.150         0.000           3.000      JCC,7,(1986),230
X -c3-p2-X    3    0.800       180.000           2.000
X -c3-pe-X    3    0.800       180.000           2.000
X -c3-pf-X    3    0.800       180.000           2.000
X -c3-p3-X    6    0.800         0.000           3.000
X -c3-p4-X    6    0.800         0.000           3.000
X -c3-px-X    6    0.800         0.000           3.000
X -c3-p5-X    9    0.200         0.000           3.000
X -c3-py-X    9    0.200         0.000           3.000
X -c3-sh-X    3    0.750         0.000           3.000      JCC,7,(1986),230
X -c3-ss-X    3    1.000         0.000           3.000      JCC,7,(1986),230
X -c3-s4-X    6    1.200         0.000           3.000      
X -c3-sx-X    6    1.200         0.000           3.000      
X -c3-s6-X    9    1.300         0.000           3.000     
X -c3-sy-X    9    1.300         0.000           3.000     
X -c3-cc-X    6    0.000         0.000           3.000      same as X-c3-ca-X
X -c3-cd-X    6    0.000         0.000           3.000      same as X-c3-ca-X
X -ca-ca-X    4   14.500       180.000           2.000      intrpol.bsd.on C6H6
X -ca-cp-X    4   14.500       180.000           2.000      intrpol.bsd.on C6H6
X -ca-cq-X    4   14.500       180.000           2.000      intrpol.bsd.on C6H6
X -cp-cp-X    4    4.000       180.000           2.000      estimated, intrpol. 
X -cq-cq-X    4    4.000       180.000           2.000      estimated, intrpol. 
X -ca-n -X    4    1.800       180.000           2.000
X -ca-n2-X    2    0.000       180.000           3.000
X -ca-ne-X    2    0.000       180.000           3.000
X -ca-nf-X    2    0.000       180.000           3.000
X -ca-n4-X    4    7.000         0.000           2.000
X -ca-na-X    4    1.200       180.000           2.000
X -ca-nb-X    2    9.60        180.0             2.000      same as X-CA-NC-X
X -ca-nc-X    2    9.60        180.0             2.000      same as X-CA-NC-X
X -ca-nd-X    2    9.60        180.0             2.000      same as X-CA-NC-X
X -ca-nh-X    4    4.200       180.000           2.000
X -cc-nh-X    4    4.200       180.000           2.000      same as X-ca-nh-X
X -cd-nh-X    4    4.200       180.000           2.000      same as X-ca-nh-X
X -ca-no-X    4    2.400       180.000           2.000
X -ca-oh-X    2    1.800       180.000           2.000      Junmei et al, 99
X -ca-os-X    2    1.800       180.000           2.000      same as X-ca-oh-X 
X -ca-p2-X    2    1.200       180.000           2.000
X -ca-pe-X    2    1.200       180.000           2.000      same as X-ca-p2-X
X -ca-pf-X    2    1.200       180.000           2.000      same as X-ca-p2-X
X -ca-pc-X    2    9.600       180.000           2.000      estimated, intrpol 
X -ca-pd-X    2    9.600       180.000           2.000      estimated, intrpol 
X -ca-p3-X    4    0.000       180.000           2.000
X -ca-p4-X    4    2.100       180.000           2.000
X -ca-px-X    4    2.100       180.000           2.000      estimated, same as X-ca-p4-X
X -ca-p5-X    6    8.800       180.000           2.000
X -ca-py-X    6    8.800       180.000           2.000      estimated, same as X-ca-p5-X
X -ca-sh-X    2    0.000       180.000           2.000
X -ca-ss-X    2    0.800       180.000           2.000
X -ca-s4-X    4    1.200         0.000           2.000
X -ca-sx-X    4    1.200         0.000           2.000      estimated, same as X-ca-s4-X
X -ca-s6-X    6    7.800       180.000           2.000
X -ca-sy-X    6    7.800       180.000           2.000      estimated, same as X-ca-s6-X
X -n -cc-X    4    6.600       180.000           2.000      statistic value from parm94
X -n -cd-X    4    6.600       180.000           2.000      statistic value from parm94
X -n -n -X    4    4.600         0.000           2.000
X -n -n2-X    2    0.800         0.000           2.000
X -n -ne-X    2    0.800         0.000           2.000
X -n -nf-X    2    0.800         0.000           2.000
X -n -n3-X    4    4.300         0.000           2.000
X -n -n4-X    4    3.800         0.000           2.000
X -n -na-X    4    2.800         0.000           2.000
X -n -nc-X    2    9.600       180.000           2.000      estimated, intrpol.
X -n -nd-X    2    9.600       180.000           2.000      estimated, intrpol.
X -n -nh-X    4    4.400         0.000           2.000
X -n -no-X    4    5.500       180.000           2.000
X -n -oh-X    2    3.000         0.000           2.000
X -n -os-X    2    2.200         0.000           2.000
X -n -p2-X    2    2.000       180.000           2.000
X -n -pe-X    2    2.000       180.000           2.000
X -n -pf-X    2    2.000       180.000           2.000      estimated, intrpol.
X -n -pc-X    2    9.600       180.000           2.000      estimated, intrpol.
X -n -pd-X    2    9.600       180.000           2.000
X -n -p3-X    4    9.000         0.000           2.000
X -n -p4-X    4    1.300         0.000           2.000
X -n -px-X    4    1.300         0.000           2.000
X -n -p5-X    6   13.200       180.000           2.000
X -n -py-X    6   13.200       180.000           2.000
X -n -sh-X    2    2.200         0.000           2.000
X -n -ss-X    2    3.000         0.000           2.000
X -n -s4-X    4    6.000         0.000           3.000
X -n -sx-X    4    6.000         0.000           3.000
X -n -s6-X    6    6.600       180.000           2.000
X -n -sy-X    6    6.600       180.000           2.000
X -n1-c2-X    2    0.000       180.000           2.000     
X -n1-c3-X    3    0.000       180.000           2.000     
X -n1-ca-X    2    0.000       180.000           2.000     
X -n1-cc-X    2    0.000       180.000           2.000     
X -n1-cd-X    2    0.000       180.000           2.000     
X -n1-ce-X    2    0.000       180.000           2.000     
X -n1-cf-X    2    0.000       180.000           2.000     
X -n1-cu-X    2    0.000       180.000           2.000     
X -n1-cv-X    2    0.000       180.000           2.000     
X -n1-cx-X    3    0.000       180.000           2.000     
X -n1-cy-X    3    0.000       180.000           2.000     
X -n1-n -X    2    0.000       180.000           2.000     
X -n1-n1-X    1    0.000       180.000           2.000     
X -n1-n2-X    1    0.000       180.000           2.000     
X -n1-n3-X    2    0.000       180.000           2.000     
X -n1-n4-X    3    0.000       180.000           2.000     
X -n1-na-X    2    0.000       180.000           2.000     
X -n1-nb-X    2    0.000       180.000           2.000     
X -n1-nc-X    2    0.000       180.000           2.000     
X -n1-nd-X    2    0.000       180.000           2.000     
X -n1-ne-X    2    0.000       180.000           2.000     
X -n1-nf-X    2    0.000       180.000           2.000     
X -n1-nh-X    2    0.000       180.000           2.000     
X -n1-no-X    2    0.000       180.000           2.000     
X -n1-oh-X    1    0.000       180.000           2.000     
X -n1-os-X    1    0.000       180.000           2.000     
X -n1-p2-X    1    0.000       180.000           2.000     
X -n1-pb-X    1    0.000       180.000           2.000     
X -n1-pc-X    1    0.000       180.000           2.000     
X -n1-pd-X    1    0.000       180.000           2.000     
X -n1-pe-X    1    0.000       180.000           2.000     
X -n1-pf-X    1    0.000       180.000           2.000     
X -n1-p3-X    2    0.000       180.000           2.000     
X -n1-p4-X    2    0.000       180.000           2.000     
X -n1-px-X    2    0.000       180.000           2.000     
X -n1-p5-X    3    0.000       180.000           2.000     
X -n1-py-X    3    0.000       180.000           2.000     
X -n1-s2-X    1    0.000       180.000           2.000     
X -n1-sh-X    1    0.000       180.000           2.000     
X -n1-ss-X    1    0.000       180.000           2.000     
X -n1-s4-X    2    0.000       180.000           2.000     
X -n1-sx-X    2    0.000       180.000           2.000     
X -n1-s6-X    3    0.000       180.000           2.000     
X -n1-sy-X    3    0.000       180.000           2.000     
X -n2-n2-X    1    3.000       180.000          -2.000      double bond
X -n2-n2-X    1    2.800         0.000           1.000      double bond
X -n2-ne-X    1    3.000       180.000          -2.000      double bond
X -n2-ne-X    1    2.800         0.000           1.000      double bond
X -n2-nf-X    1    3.000       180.000          -2.000      double bond
X -n2-nf-X    1    2.800         0.000           1.000      double bond
X -ne-nf-X    1    3.000       180.000          -2.000      double bond
X -ne-nf-X    1    2.800         0.000           1.000      double bond
X -ne-ne-X    1    1.200       180.000           2.000      single bond, intrpol
X -nf-nf-X    1    1.200       180.000           2.000      single bond, intrpol
X -nc-nc-X    1    4.000       180.000           2.000      estimated, intrpol 
X -nd-nd-X    1    4.000       180.000           2.000      estimated, intrpol  
X -nc-nd-X    1    4.000       180.000           2.000      estimated, intrpol 
X -n2-nc-X    1    3.000       180.000          -2.000      same as X-n2-n2-X
X -n2-nc-X    1    2.800         0.000           1.000      
X -n2-nd-X    1    3.000       180.000          -2.000      same as X-n2-n2-X 
X -n2-nd-X    1    2.800         0.000           1.000      
X -n2-n3-X    2   12.200       180.000           2.000
X -ne-n3-X    2   12.200       180.000           2.000
X -nf-n3-X    2   12.200       180.000           2.000
X -n2-n4-X    3   24.000       180.000           2.000
X -ne-n4-X    3   24.000       180.000           2.000
X -nf-n4-X    3   24.000       180.000           2.000
X -n2-na-X    2    3.400       180.000           2.000
X -ne-na-X    2    3.400       180.000           2.000
X -nf-na-X    2    3.400       180.000           2.000
X -na-nc-X    2    9.600       180.000           2.000      estimated, intrpol.
X -na-nd-X    2    9.600       180.000           2.000      estimated, intrpol.
X -n2-nh-X    2    5.600       180.000           2.000
X -ne-nh-X    2    5.600       180.000           2.000
X -nf-nh-X    2    5.600       180.000           2.000
X -n2-no-X    2    1.500       180.000           2.000
X -ne-no-X    2    1.500       180.000           2.000
X -nf-no-X    2    1.500       180.000           2.000
X -n2-oh-X    1    3.200       180.000           2.000
X -ne-oh-X    1    3.200       180.000           2.000
X -nf-oh-X    1    3.200       180.000           2.000
X -n2-os-X    1    3.000       180.000           2.000
X -ne-os-X    1    3.000       180.000           2.000
X -nf-os-X    1    3.000       180.000           2.000
X -nc-os-X    1    4.800       180.000           2.000      estimated, intrpol.
X -nc-ss-X    1    4.800       180.000           2.000      estimated, intrpol.
X -n2-p2-X    1    5.400       180.000           2.000      estimated, intrpol.
X -n2-pe-X    1    5.400       180.000           2.000      estimated, intrpol.
X -n2-pf-X    1    5.400       180.000           2.000      estimated, intrpol.
X -ne-pf-X    1    5.400       180.000           2.000      estimated, intrpol.
X -n2-pc-X    1    5.400       180.000           2.000      estimated, intrpol.
X -n2-pd-X    1    5.400       180.000           2.000      estimated, intrpol.
X -nc-p2-X    1    5.400       180.000           2.000      estimated, intrpol.
X -nd-p2-X    1    5.400       180.000           2.000      estimated, intrpol.
X -nc-pc-X    1    6.600       180.000           2.000      estimated, intrpol.
X -nd-pd-X    1    6.600       180.000           2.000      estimated, intrpol.
X -nd-pc-X    1    6.600       180.000           2.000      estimated, intrpol. 
X -nc-pd-X    1    6.600       180.000           2.000      estimated, intrpol. 
X -ne-pe-X    1    0.600         0.000           1.000      single bond
X -nf-pf-X    1    0.600         0.000           1.000      single bond
X -n2-p3-X    2    4.200       180.000           2.000
X -n2-p4-X    2   13.300       180.000           2.000      estimated  !!!
X -ne-p4-X    2   13.300       180.000           2.000      estimated  !!!
X -nf-p4-X    2   13.300       180.000           2.000      estimated  !!!
X -n2-p5-X    3   20.000       180.000           2.000      estimated  !!!
X -ne-p5-X    3    3.000       180.000           3.000
X -nf-p5-X    3    3.000       180.000           3.000
X -ne-px-X    3    3.000       180.000           3.000
X -nf-px-X    3    3.000       180.000           3.000
X -n2-sh-X    1    2.100       180.000           2.000
X -ne-sh-X    1    2.100       180.000           2.000
X -nf-sh-X    1    2.100       180.000           2.000
X -n2-ss-X    1    2.800       180.000          -2.000
X -n2-ss-X    1    1.300       180.000           1.000
X -ne-ss-X    1    2.800       180.000          -2.000
X -ne-ss-X    1    1.300       180.000           1.000
X -nf-ss-X    1    2.800       180.000          -2.000
X -nf-ss-X    1    1.300       180.000           1.000
X -n2-s4-X    2   13.300       180.000           2.000      estimated !!!
X -ne-sx-X    2    3.000       180.000           3.000
X -nf-sx-X    2    3.000       180.000           3.000
X -n2-s6-X    3   20.000       180.000           2.000      estimated  !!!
X -ne-sy-X    3    1.500       180.000          -3.000
X -ne-sy-X    3   20.400       180.000           1.000
X -nf-sy-X    3    1.500       180.000          -3.000
X -nf-sy-X    3   20.400       180.000           1.000
X -n3-n3-X    4    9.000         0.000           2.000
X -n3-n4-X    6    1.500         0.000           3.000
X -n3-na-X    4    6.400         0.000           2.000
X -n3-nh-X    4    7.600         0.000           2.000
X -n3-no-X    4   16.000       180.000           2.000
X -n3-oh-X    1    2.200         0.000           2.000
X -n3-os-X    1    1.800         0.000           2.000
X -n3-p2-X    2    6.400       180.000           2.000
X -n3-pe-X    2    6.400       180.000           2.000
X -n3-pf-X    2    6.400       180.000           2.000
X -n3-p3-X    4    9.400         0.000           2.000
X -n3-p4-X    4    8.400       180.000           2.000
X -n3-px-X    4    8.400       180.000           2.000
X -n3-p5-X    6   18.000       180.000           2.000
X -n3-py-X    6   18.000       180.000           2.000
X -n3-sh-X    1    3.100         0.000           2.000
X -n3-ss-X    1    2.600         0.000           2.000
X -n3-s4-X    4   15.000         0.000           2.000
X -n3-sx-X    4   15.000         0.000           2.000
X -n3-s6-X    6   18.800         0.000           2.000
X -n3-sy-X    6   18.800         0.000           2.000
X -n4-n4-X    9    1.700         0.000           3.000
X -n4-na-X    6    1.400         0.000           3.000
X -n4-nh-X    6    1.100         0.000           3.000
X -n4-no-X    6    0.500       180.000           3.000
X -n4-oh-X    3    1.000         0.000           3.000
X -n4-os-X    3    1.700         0.000           3.000
X -n4-p2-X    3    0.500       180.000           3.000
X -n4-pe-X    3    0.500       180.000           3.000
X -n4-pf-X    3    0.500       180.000           3.000
X -n4-p3-X    6    0.900         0.000           3.000
X -n4-p4-X    4    0.200         0.000           3.000
X -n4-px-X    4    0.200         0.000           3.000
X -n4-p5-X    9    0.800         0.000           3.000
X -n4-py-X    9    0.800         0.000           3.000
X -n4-sh-X    3    2.000         0.000           3.000
X -n4-ss-X    3    1.000         0.000           3.000
X -n4-s4-X    6    1.700         0.000           3.000
X -n4-sx-X    6    1.700         0.000           3.000
X -n4-s6-X    9    1.200         0.000           3.000
X -n4-sy-X    9    1.200         0.000           3.000
X -na-na-X    4    3.600         0.000           2.000
X -na-nh-X    4    4.800         0.000           2.000
X -na-no-X    4   24.000       180.000           2.000
X -na-oh-X    2    2.000         0.000           2.000
X -na-os-X    2    1.300         0.000           2.000
X -na-p2-X    1    1.000       180.000           2.000
X -na-pe-X    1    1.000       180.000           2.000
X -na-pf-X    1    1.000       180.000           2.000
X -na-p3-X    4    5.800         0.000           2.000
X -na-p4-X    4    4.400         0.000           3.000
X -na-px-X    4    4.400         0.000           3.000
X -na-p5-X    6    5.000       180.000           2.000
X -na-py-X    6    5.000       180.000           2.000
X -na-sh-X    2    3.600         0.000           2.000
X -na-ss-X    2   15.600         0.000           2.000
X -na-s4-X    4    4.200         0.000           2.000
X -na-sx-X    4    4.200         0.000           2.000
X -na-s6-X    6   22.000       180.000           2.000
X -na-sy-X    6   22.000       180.000           2.000
X -nh-nh-X    4    7.200       180.000           3.000
X -nh-no-X    4   10.200       180.000           2.000
X -nh-oh-X    2    3.000         0.000           2.000
X -nh-os-X    2    3.000         0.000           1.000
X -nh-p2-X    2    2.800       180.000           2.000
X -nh-pe-X    2    2.800       180.000           2.000
X -nh-pf-X    2    2.800       180.000           2.000
X -nh-p3-X    4    9.400         0.000           2.000
X -nh-p4-X    4    4.700         0.000           3.000
X -nh-px-X    4    4.700         0.000           3.000
X -nh-p5-X    6    4.800         0.000           2.000
X -nh-py-X    6    4.800         0.000           2.000
X -nh-sh-X    2    3.200         0.000           2.000
X -nh-ss-X    2    4.200         0.000           2.000
X -nh-s4-X    4    3.000         0.000          -2.000
X -nh-s4-X    4    0.400       180.000           3.000
X -nh-sx-X    4    3.000         0.000          -2.000
X -nh-sx-X    4    0.400       180.000           3.000
X -nh-s6-X    6    0.600       180.000           2.000
X -nh-sy-X    6    0.600       180.000           2.000
X -no-no-X    4    1.600       180.000          -4.000
X -no-no-X    4    7.200       180.000           2.000
X -no-oh-X    2    7.800       180.000           2.000
X -no-os-X    2    6.000       180.000           2.000
X -no-p2-X    1    0.300       180.000           2.000
X -no-pe-X    1    0.300       180.000           2.000
X -no-pf-X    1    0.300       180.000           2.000
X -no-p3-X    4    7.600       180.000           2.000
X -no-p4-X    4    2.300       180.000           2.000
X -no-px-X    4    2.300       180.000           2.000
X -no-p5-X    6   14.400         0.000          -2.000
X -no-p5-X    6    2.400         0.000           3.000
X -no-py-X    6   14.400         0.000          -2.000
X -no-py-X    6    2.400         0.000           3.000
X -no-sh-X    2    4.600       180.000           2.000
X -no-ss-X    2    5.400       180.000           2.000
X -no-s4-X    4   10.400       180.000           2.000
X -no-sx-X    4   10.400       180.000           2.000
X -no-s6-X    6    2.000         0.000           2.000
X -no-sy-X    6    2.000         0.000           2.000
X -oh-oh-X    1    1.600         0.000           2.000
X -oh-os-X    1    1.600         0.000           2.000
X -oh-p2-X    1    1.500       180.000           2.000
X -oh-pe-X    1    1.500       180.000           2.000
X -oh-pf-X    1    1.500       180.000           2.000
X -oh-p3-X    2    0.800       180.000           3.000
X -oh-p4-X    2    1.400         0.000           1.000
X -oh-px-X    2    1.400         0.000           1.000
X -oh-p5-X    3    1.600         0.000           3.000
X -oh-py-X    3    1.600         0.000           3.000
X -oh-sh-X    1    2.400         0.000           2.000
X -oh-ss-X    1    2.400         0.000           2.000
X -oh-s4-X    2   10.000         0.000           1.000
X -oh-sx-X    2   10.000         0.000           1.000
X -oh-s6-X    3   28.500       180.000           1.000
X -oh-sy-X    3   28.500       180.000           1.000
X -os-os-X    1    1.000         0.000           1.000
X -os-ss-X    1    2.200         0.000           2.000
X -os-sh-X    1    1.800         0.000           2.000
X -os-s4-X    2    3.300         0.000           3.000
X -os-sx-X    2    3.300         0.000           3.000
X -os-s6-X    3    3.600       180.000           2.000
X -os-sy-X    3    3.600       180.000           2.000
X -os-p2-X    1    3.000       180.000          -2.000
X -os-p2-X    1    2.000       180.000           1.000
X -os-pe-X    1    3.000       180.000          -2.000
X -os-pe-X    1    2.000       180.000           1.000
X -os-pf-X    1    3.000       180.000          -2.000
X -os-pf-X    1    2.000       180.000           1.000
X -os-p3-X    2    4.400         0.000           2.000
X -os-p4-X    2    2.100       180.000           2.000
X -os-px-X    2    2.100       180.000           2.000
X -os-p5-X    3    2.400         0.000           2.000
X -os-py-X    3    2.400         0.000           2.000
X -p2-p2-X    1    6.600       180.000           2.000      estimated, intrpol.
X -p2-pe-X    1    6.600       180.000           2.000      estimated, intrpol.
X -p2-pf-X    1    6.600       180.000           2.000      estimated, intrpol.
X -p2-pc-X    1    6.600       180.000           2.000      estimated, intrpol.
X -p2-pd-X    1    6.600       180.000           2.000      estimated, intrpol.
X -pe-pe-X    1    1.200       180.000           2.000      single bond
X -pf-pf-X    1    1.200       180.000           2.000      single bond
X -pc-pc-X    1    7.200       180.000           2.000      estimated, intrpol. 
X -pd-pd-X    1    7.200       180.000           2.000      estimated, intrpol.  
X -pc-pd-X    1    7.200       180.000           2.000      estimated, intrpol. 
X -p2-p3-X    2    2.400         0.000           1.000
X -pe-p3-X    2    2.400         0.000           1.000
X -pf-p3-X    2    2.400         0.000           1.000
X -p2-p4-X    2   13.300       180.000           2.000      estimated  !!!
X -pe-px-X    2    4.900         0.000           2.000
X -pf-px-X    2    4.900         0.000           2.000
X -p2-p5-X    3   20.000       180.000           2.000      estimated  !!!
X -pe-py-X    3    5.700         0.000           1.000
X -pf-py-X    3    5.700         0.000           1.000
X -p2-sh-X    1    1.400       180.000           2.000
X -pe-sh-X    1    1.400       180.000           2.000
X -pf-sh-X    1    1.400       180.000           2.000
X -p2-ss-X    1    1.400       180.000           2.000
X -pe-ss-X    1    1.400       180.000           2.000
X -pf-ss-X    1    1.400       180.000           2.000
X -p2-s4-X    2   13.300       180.000           2.000       estimated !!!
X -pe-sx-X    2    3.000         0.000           2.000
X -pf-sx-X    2    3.000         0.000           2.000
X -p2-s6-X    3   20.000       180.000           2.000       estimated !!!
X -pe-sy-X    3    1.200       180.000           3.000
X -pf-sy-X    3    1.200       180.000           3.000
X -p3-p3-X    4    2.000         0.000           3.000
X -p3-p4-X    4    3.600         0.000           1.000
X -p3-px-X    4    3.600         0.000           1.000
X -p3-p5-X    6   11.000       180.000           2.000
X -p3-py-X    6   11.000       180.000           2.000
X -p3-sh-X    2    9.200         0.000           2.000
X -p3-ss-X    2    2.300         0.000           3.000
X -p3-s4-X    4   15.400         0.000           2.000
X -p3-sx-X    4   15.400         0.000           2.000
X -p3-s6-X    6    1.600         0.000           3.000
X -p3-sy-X    6    1.600         0.000           3.000
X -p4-p4-X    4   26.600       180.000           2.000      estimated   !!!
X -px-px-X    4    5.800       180.000           2.000
X -p4-p5-X    6   39.900       180.000           2.000      estimated   !!!
X -px-py-X    6    1.900       180.000           2.000
X -p4-s4-X    4   26.600       180.000           2.000      estimated   !!!
X -px-sx-X    4    3.400         0.000           1.000
X -p4-s6-X    6   39.900       180.000           2.000      estimated   !!!
X -px-sy-X    6    0.700         0.000           3.000
X -p4-sh-X    2    0.500       180.000           1.000
X -px-sh-X    2    0.500       180.000           1.000
X -p4-ss-X    2    1.200       180.000           2.000
X -px-ss-X    2    1.200       180.000           2.000
X -p5-p5-X    9   60.000       180.000           2.000      estimated   !!!
X -py-py-X    9    5.400         0.000           2.000
X -p5-sh-X    3    0.900         0.000           3.000
X -py-sh-X    3    0.900         0.000           3.000
X -p5-ss-X    3   11.400       180.000           2.000
X -py-ss-X    3   11.400       180.000           2.000
X -p5-s4-X    6   40.000       180.000           2.000      estimated  !!!
X -py-sx-X    6    1.600         0.000           3.000
X -p5-s6-X    9   60.000       180.000           2.000      estimated  !!!
X -py-sy-X    9    2.500         0.000           3.000
X -sh-sh-X    1    5.600         0.000           3.000
X -sh-ss-X    1    5.300         0.000           3.000
X -sh-s4-X    2    1.400         0.000           3.000
X -sh-sx-X    2    1.400         0.000           3.000
X -sh-s6-X    3   14.000       180.000           2.000
X -sh-sy-X    3   14.000       180.000           2.000
X -ss-ss-X    1    0.000         0.000           3.000
X -ss-s4-X    2    0.600         0.000           3.000
X -ss-sx-X    2    0.600         0.000           3.000
X -ss-s6-X    3    9.200       180.000           2.000
X -ss-sy-X    3    9.200       180.000           2.000
X -s4-s4-X    4   26.600       180.000           2.000       estimated !!!
X -sx-sx-X    4    2.500         0.000           3.000
X -s4-s6-X    6   40.000       180.000           2.000       estimated !!!
X -sx-sy-X    6   26.000       180.000           2.000
X -s6-s6-X    9   60.000       180.000           2.000       estimated !!!
X -sy-sy-X    9    1.400       180.000           2.000
X -cf-pe-X    2   13.300       180.000           2.00       NEW
X -nd-os-X    1    4.800       180.000           2.00       NEW
X -nd-ss-X    1    4.800       180.000           2.00       NEW
X -nf-pe-X    1    5.400       180.000           2.00       NEW
c3-c -sh-hs   1    2.250       180.000          -2.000
c3-c -sh-hs   1    1.300       180.000           1.000
c2-c2-ss-c3   1    1.100       180.000          -2.000
c2-c2-ss-c3   1    0.700       180.000           3.000
c2-c2-n -c    1    0.650       180.000          -2.000
c2-c2-n -c    1    1.200       180.000           1.000
c -n -p2-c2   1    1.000       180.000          -2.000
c -n -p2-c2   1    1.900       180.000           1.000
n -c3-c -n    1    1.700       180.000          -1.
n -c3-c -n    1    2.000       180.000           2.
c -n -c3-c    1    0.850       180.000          -2.
c -n -c3-c    1    0.800         0.000           1.
c3-c3-n -c    1    0.50        180.0            -4.         phi,psi,parm94
c3-c3-n -c    1    0.15        180.0            -3.         phi,psi,parm94
c3-c3-n -c    1    0.53          0.0             1.         phi,psi,parm94
c3-c3-c -n    1    0.100         0.0            -4.         phi,psi,parm94
c3-c3-c -n    1    0.07          0.0             2.         phi,psi,parm94
c2-ne-p5-o    1    0.00          0.0            -3.        
c2-ne-p5-o    1    2.30          0.0             1.        
c2-nf-p5-o    1    0.00          0.0            -3.        
c2-nf-p5-o    1    2.30          0.0             1.       
ce-ne-p5-o    1    0.00          0.0            -3.        
ce-ne-p5-o    1    2.30          0.0             1.      
ce-nf-p5-o    1    0.00          0.0            -3.        
ce-nf-p5-o    1    2.30          0.0             1.     
cf-ne-p5-o    1    0.00          0.0            -3.        
cf-ne-p5-o    1    2.30          0.0             1.    
cf-nf-p5-o    1    0.00          0.0            -3.        
cf-nf-p5-o    1    2.30          0.0             1.   
hn-n -c -o    1    2.50        180.0            -2.         JCC,7,(1986),230
hn-n -c -o    1    2.00          0.0             1.         J.C.cistrans-NMA DE
c3-ss-ss-c3   1    3.50          0.0            -2.         JCC,7,(1986),230
c3-ss-ss-c3   1    0.60          0.0             3.         JCC,7,(1986),230
c3-n3-nh-ca   1    1.90          0.0            -2.
c3-n3-nh-ca   1    1.90          0.0             3.
c3-n3-p5-o    1    3.00        180.0            -2.
c3-n3-p5-o    1    2.30          0.0             3.
ca-nh-oh-ho   1    1.20          0.0            -1.
ca-nh-oh-ho   2    3.00          0.0             2.
oh-p5-os-c3   1    0.25          0.0            -3.         JCC,7,(1986),230
oh-p5-os-c3   1    1.20          0.0             2.         gg&gt ene.631g*/mp2
os-p5-os-c3   1    0.25          0.0            -3.         JCC,7,(1986),230
os-p5-os-c3   1    1.20          0.0             2.         gg&gt ene.631g*/mp2
h1-c3-c -o    1    0.80          0.0            -1.         Junmei et al, 1999
h1-c3-c -o    1    0.08        180.0             3.         Junmei et al, 1999
hc-c3-c -o    1    0.80          0.0            -1.         Junmei et al, 1999
hc-c3-c -o    1    0.08        180.0             3.         Junmei et al, 1999
hc-c3-c3-hc   1    0.15          0.0             3.         Junmei et al, 1999
hc-c3-c3-c3   1    0.16          0.0             3.         Junmei et al, 1999
hc-c3-c2-c2   1    0.38        180.0            -3.         Junmei et al, 1999
hc-c3-c2-c2   1    1.15          0.0             1.         Junmei et al, 1999
ho-oh-c3-c3   1    0.16          0.0            -3.         Junmei et al, 1999
ho-oh-c3-c3   1    0.25          0.0             1.         Junmei et al, 1999
ho-oh-c -o    1    2.30        180.0            -2.         Junmei et al, 1999
ho-oh-c -o    1    1.90          0.0             1.         Junmei et al, 1999
c2-c2-c -o    1    2.175       180.0            -2.         Junmei et al, 1999
c2-c2-c -o    1    0.30          0.0             3.         Junmei et al, 1999
c3-c2-c2-c3   1    6.65        180.0            -2.         Junmei et al, 1999
c3-c2-c2-c3   1    1.90        180.0             1.         Junmei et al, 1999
c3-c3-c3-c3   1    0.18          0.0            -3.         Junmei et al, 1999
c3-c3-c3-c3   1    0.25        180.0            -2.         Junmei et al, 1999
c3-c3-c3-c3   1    0.20        180.0             1.         Junmei et al, 1999
c3-c3-n3-c3   1    0.30          0.0            -3.         Junmei et al, 1999
c3-c3-n3-c3   1    0.48        180.0             2.         Junmei et al, 1999
c3-c3-os-c3   1    0.383         0.0            -3.
c3-c3-os-c3   1    0.1         180.0             2.
c3-c3-os-c    1    0.383         0.0            -3.         Junmei et al, 1999
c3-c3-os-c    1    0.80        180.0             1.         Junmei et al, 1999
c3-os-c3-os   1    0.10          0.0            -3.         Junmei et al, 1999
c3-os-c3-os   1    0.85        180.0            -2.         Junmei et al, 1999
c3-os-c3-os   1    1.35        180.0             1.         Junmei et al, 1999
c3-os-c3-na   1    0.383         0.0            -3.         parm98.dat, TC,PC,PAK
c3-os-c3-na   1    0.65          0.0             2.         Piotr et al.
o -c -os-c3   1    2.70        180.0            -2.         Junmei et al, 1999
o -c -os-c3   1    1.40        180.0             1.         Junmei et al, 1999
os-c3-na-c2   1    0.00        000.0            -2.         parm98, TC,PC,PAK
os-c3-na-c2   1    2.50          0.0             1.         parm98, TC,PC,PAK
os-c3-c3-os   1    0.144         0.0            -3.         parm98, TC,PC,PAK
os-c3-c3-os   1    1.175         0.0             2.         Piotr et al.
os-c3-c3-oh   1    0.144         0.0            -3.         parm98, TC,PC,PAK
os-c3-c3-oh   1    1.175         0.0             2.         parm98, TC,PC,PAK
oh-c3-c3-oh   1    0.144         0.0            -3.         parm98, TC,PC,PAK
oh-c3-c3-oh   1    1.175         0.0             2.         parm98, TC,PC,PAK
f -c3-c3-f    1    0.00          0.0            -3.         Junmei et al, 1999
f -c3-c3-f    1    1.20        180.0             1.         Junmei et al, 1999
cl-c3-c3-cl   1    0.00          0.0            -3.         Junmei et al, 1999
cl-c3-c3-cl   1    0.45        180.0             1.         Junmei et al, 1999
br-c3-c3-br   1    0.00          0.0            -3.         Junmei et al, 1999
br-c3-c3-br   1    0.00        180.0             1.         Junmei et al, 1999
h1-c3-c3-os   1    0.00          0.0            -3.         Junmei et al, 1999
h1-c3-c3-os   1    0.25          0.0             1.         Junmei et al, 1999
h1-c3-c3-oh   1    0.00          0.0            -3.         Junmei et al, 1999
h1-c3-c3-oh   1    0.25          0.0             1.         Junmei et al, 1999
h1-c3-c3-f    1    0.00          0.0            -3.         Junmei et al, 1999
h1-c3-c3-f    1    0.19          0.0             1.         Junmei et al, 1999
h1-c3-c3-cl   1    0.00          0.0            -3.         Junmei et al, 1999
h1-c3-c3-cl   1    0.25          0.0             1.         Junmei et al, 1999
h1-c3-c3-br   1    0.00          0.0            -3.         Junmei et al, 1999
h1-c3-c3-br   1    0.55          0.0             1.         Junmei et al, 1999
hc-c3-c3-os   1    0.00          0.0            -3.         Junmei et al, 1999
hc-c3-c3-os   1    0.25          0.0             1.         Junmei et al, 1999
hc-c3-c3-oh   1    0.00          0.0            -3.         Junmei et al, 1999
hc-c3-c3-oh   1    0.25          0.0             1.         Junmei et al, 1999
hc-c3-c3-f    1    0.00          0.0            -3.         Junmei et al, 1999
hc-c3-c3-f    1    0.19          0.0             1.         Junmei et al, 1999
hc-c3-c3-cl   1    0.00          0.0            -3.         Junmei et al, 1999
hc-c3-c3-cl   1    0.25          0.0             1.         Junmei et al, 1999
hc-c3-c3-br   1    0.00          0.0            -3.         Junmei et al, 1999
hc-c3-c3-br   1    0.55          0.0             1.         Junmei et al, 1999

X -o -c -o          1.1          180.          2.           JCC,7,(1986),230
X -X -c -o          10.5         180.          2.           JCC,7,(1986),230
X -X -ca-ha         1.1          180.          2.           bsd.on C6H6 nmodes
X -X -n -hn         1.1          180.          2.           JCC,7,(1986),230
X -X -n2-hn         1.1          180.          2.           JCC,7,(1986),230
X -X -na-hn         1.1          180.          2.           JCC,7,(1986),230
X -c3-n -c3         1.1          180.          2.           JCC,7,(1986),230
X -n2-ca-n2         10.5         180.          2.           JCC,7,(1986),230
c -c2-c2-c3         1.1          180.          2.           dac guess, 9/94
c -ca-ca-c3         1.1          180.          2.           dac guess, 9/94
c -c3-n -hn         1.1          180.          2.           Junmei et al.1999
c -c3-n -o          1.1          180.          2.           Junmei et al.1999
c2-c2-na-c3         1.1          180.          2. 
c2-c -c2-c3         1.1          180.          2. 
c2-c3-c2-hc         1.1          180.          2.           Junmei et al.1999
c2-c3-ca-hc         1.1          180.          2.           Junmei et al.1999
c2-hc-c -o          1.1          180.          2.           Junmei et al.1999
c3-o -c -oh         1.1          180.          2.
c3-c2-c2-n2         1.1          180.          2.
c3-c2-c2-na         1.1          180.          2.
c3-ca-ca-n2         1.1          180.          2.
c3-ca-ca-na         1.1          180.          2.
ca-ca-ca-c2         1.1          180.          2. 
ca-ca-ca-c3         1.1          180.          2. 
ca-ca-ca-f          1.1          180.          2.           Junmei et al.1999
ca-ca-ca-cl         1.1          180.          2.           Junmei et al.1999
ca-ca-ca-br         1.1          180.          2.           Junmei et al.1999
ca-ca-ca-i          1.1          180.          2.           Junmei et al.1999
ca-ca-c -oh         1.1          180.          2.           (not used in tyr!)
ca-ca-na-c3         1.1          180.          2.
ca-c -ca-c3         1.1          180.          2. 
ca-hc-c -o          1.1          180.          2.           Junmei et al.1999
ca-n2-ca-n2         1.1          180.          2.           dac, 10/94
hc-o -c -oh         1.1          180.          2.           Junmei et al.1999
hc-o -c -os         1.1          180.          2.           
n2-c2-ca-n2         1.1          180.          2.           dac guess, 9/94
n2-ca-ca-n2         1.1          180.          2.           dac guess, 9/94
na-n2-ca-n2         1.1          180.          2.           dac, 10/94

  hw  ow  0000.     0000.                                4.  flag for fast water


non_bonded    sigma(A) epsilon(kcal/mol)		
  h1          1.3870  0.0157             Veenstra et al JCC,8,(1992),963 
  h2          1.2870  0.0157             Veenstra et al JCC,8,(1992),963 
  h3          1.1870  0.0157             Veenstra et al JCC,8,(1992),963 
  h4          1.4090  0.0150             Spellmeyer, one electrowithdr. neighbor
  h5          1.3590  0.0150             Spellmeyer, two electrowithdr. neighbor
  ha          1.4590  0.0150             Spellmeyer 
  hc          1.4870  0.0157             OPLS
  hn          0.6000  0.0157            !Ferguson base pair geom.
  ho          0.0000  0.0000             OPLS Jorgensen, JACS,110,(1988),1657
  hp          0.6000  0.0157             same to hs (be careful !) 
  hs          0.6000  0.0157             W. Cornell CH3SH --> CH3OH FEP
  hw          0.0000  0.0000             OPLS Jorgensen, JACS,110,(1988),1657
  hx          1.1000  0.0157             Veenstra et al JCC,8,(1992),963
  o           1.6612  0.2100             OPLS
  oh          1.7210  0.2104             OPLS 
  os          1.6837  0.1700             OPLS ether
  ow          1.7683  0.1520             TIP3P water model
  c           1.9080  0.0860             OPLS
  c1          1.9080  0.2100             cp C DLM 11/2007 well depth from OPLS replacing 0.0860
  c2          1.9080  0.0860             sp2 atom in the middle of C=CD-CD=C
  c3          1.9080  0.1094             OPLS
  cc          1.9080  0.0860             OPLS
  cd          1.9080  0.0860             OPLS
  ce          1.9080  0.0860             OPLS
  cf          1.9080  0.0860             OPLS
  cg          1.9080  0.2100             DLM 12/2007 as c1
  ch          1.9080  0.2100             DLM 12/2007 as c1
  cp          1.9080  0.0860             OPLS
  cq          1.9080  0.0860             OPLS
  cu          1.9080  0.0860             OPLS
  cv          1.9080  0.0860             OPLS
  cx          1.9080  0.0860             OPLS
  cy          1.9080  0.0860             OPLS
  cz          1.9080  0.0860             OPLS
  n           1.8240  0.1700             OPLS
  n1          1.8240  0.1700             OPLS
  n2          1.8240  0.1700             OPLS
  n3          1.8240  0.1700             OPLS
  n4          1.8240  0.1700             OPLS
  na          1.8240  0.1700             OPLS
  nb          1.8240  0.1700             OPLS
  nc          1.8240  0.1700             OPLS
  nd          1.8240  0.1700             OPLS
  ne          1.8240  0.1700             OPLS
  nf          1.8240  0.1700             OPLS
  nh          1.8240  0.1700             OPLS
  no          1.8240  0.1700             OPLS
  s           2.0000  0.2500             W. Cornell CH3SH and CH3SCH3 FEP's
  s2          2.0000  0.2500             W. Cornell CH3SH and CH3SCH3 FEP's
  s4          2.0000  0.2500             W. Cornell CH3SH and CH3SCH3 FEP's
  s6          2.0000  0.2500             W. Cornell CH3SH and CH3SCH3 FEP's
  sx          2.0000  0.2500             W. Cornell CH3SH and CH3SCH3 FEP's
  sy          2.0000  0.2500             W. Cornell CH3SH and CH3SCH3 FEP's
  sh          2.0000  0.2500             W. Cornell CH3SH and CH3SCH3 FEP's
  ss          2.0000  0.2500             W. Cornell CH3SH and CH3SCH3 FEP's
  p2          2.1000  0.2000             JCC,7,(1986),230; 
  p3          2.1000  0.2000             JCC,7,(1986),230; 
  p4          2.1000  0.2000             JCC,7,(1986),230; 
  p5          2.1000  0.2000             JCC,7,(1986),230; 
  pb          2.1000  0.2000             JCC,7,(1986),230; 
  pc          2.1000  0.2000             JCC,7,(1986),230; 
  pd          2.1000  0.2000             JCC,7,(1986),230; 
  pe          2.1000  0.2000             JCC,7,(1986),230; 
  pf          2.1000  0.2000             JCC,7,(1986),230; 
  px          2.1000  0.2000             JCC,7,(1986),230; 
  py          2.1000  0.2000             JCC,7,(1986),230; 
  f           1.7500  0.0610             Gough et al. JCC 13,(1992),963.
  cl          1.9480  0.2650             Fox, JPCB,102,8070,(98),flex.mdl CHCl3
  br          2.0200  0.4200             Junmei, 2010
  i           2.1500  0.5000             Junmei, 2010
  mg          1.9000  0.8750			 susan biophysics
  ca		  2.4100  0.4469			 OPLS
  zn		  1.900   0.0125             OPLS
  

END

---------------------------------------------------------------------------------------------------------------------------
This is an improved version of gaff 1.0. We have modified some parameters 
according to users' feedback. We would like to thank users who provide    
nice feedback/suggestion, especially David Mobley and Gabriel Rocklin. We 
are in a process of developing a new generation of general amber force    
field (gaff2). This version is a meta-version between gaff1 and gaff2.    
!!!Suggestions/criticisms/comments are always welcome !!! 
---------------------------------------------------------------------------

Equilibrium  Sources
SOURCE1
Authors: Frank H. Allen, Olga Kennard and David G. Watson
Title : Tables of Bond lengths determined by X-ray and neutron
diffraction. Part 1. Bond lengths in organic compounds
Journal: J. Chem. Soc. Perkin Trans. II 1987, S1-S19

SOURCE2
Authors: Harmony, M. D.; Laurie, V. W.; Kuczkowski, R. L.; Schwendeman,
R. H.; Ramsay, D. A.; Lovas, F. J.; Lafferty, W. J.; Maki, A. G.
Title : Molecular structures of gas-phase polyatomic molecules determined
by spectroscopic methods
Journal: J. Phys. Chem. Ref. Data, Vol 8, 1979, 619

SOURCE3
Optimized geometries at MP2/6-31G* level

SOURCE4
Optimized geometries at B3LYP/6-31G* level

CORR 
re-corrected to maintain the integrity of the force field for the equivalent atom types

NEW
newly added entries to maintain the integrity of the force field for the equivalent atom types

Bond stretching parameter format
atom_type  force_constant   equ. length  source_ID occurrence rmsd
xx-yy          581.1           1.288      SOURCE1     103    0.0100

atom_type  force_constant   equ. angle   source_ID   occurrence   rmsd
xx-yy-zz      35.450          103.620     SOURCE3         3      0.7078

---------------------------------------------------------------------------
Major changes from gaff.dat version 1.0

1. All the sp2 carbon in a AR2 ring (such as pyrrole, furan, pyrazole)
only have cc or cd atom types (no c2). This is suggested by Gabriel
Rocklin from UCSF. This modification improves the planarity of
multiple-ring systems

2. New van der Waals parameters have been developed for br and i atom
types. The current parameters can well reproduce the experimental density
data of CH3Br (1.6755, 20 degree) and CH3I (2.2789, 20 degree): 1.642 for
CH3Br and 2.25 for CH3I, in contrast, the old parameters give 1.31 and
1.84, respectively. (Junmei, unpublished result)

3. New van der Waals parameters have been suggested by David Mobley for
c1, cg and ch atom types. The justification of the changes is discussed at
http://dx.doi.org/10.1021/ct800409d

4. We have performed B3LYP/6-31G* optimization for 15 thousands marketed
or experimental drugs/bio-actives. Reliable bond length and bond angle
equilibrium parameters were obtained by statistics: each bond length
parameter must show up in at least five times and has a rmsd smaller than
0.02 angstroms; each bond angle parameter must show up at least five times
and has a rmsd smaller than 2.5 degrees. Those new parameters not showing
up in old gaff were directly added into gaff 1.x; and some low-quality
gaff parameters which show up less than five times or have large rmsd
values (>0.02 angstroms for bond length and >5 degrees for bond angles)
were replaced with those newly generated. Here are the numbers:

Bond length: 59 low quality parameters were replaced and 56 new parameters
were introduced.

Bond angle:  437 low quality parameters were replaced and 618 new
parameters were introduced.

---------------------------------------------------------------------------

Updates to GAFF 1.5, January, 2013:
   change the X-ca-c-X torsion; add vdW parameters for pc,pd,pe,pf
---------------------------------------------------------------------------
Updates to GAFF 1.6, September, 2013:
   make equivalent bond and angle parameters to share the same values. 
The changed parameters are labled as "CORRECTED" 
   make X-n-pc-X and X-n-pd-X share the same value
   make X-n-pe-X and X-n-pe-X share the same value
   added new parameters to main the integrity of the force field
Updates to GAFF 1.7, November, 2013:
   the parameters of P and S for calculating the bond angle force constants 
   were revised  and the involved bond angle force constants were updated.
