Gaussian 09 GINC-KIMIK2062 CBGUSER 000077000 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 124.099 0 1 AuxInfo=1/0/N:4,5,8,9,7,10,3,6,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,9.1/rA:18NN1C3C3C3C3CC3C3C2HHHHHHHH/rB:;;s3;s3;s1;s3;s4s6;s5s6;s2s7;s4;s5;s7;s7;s8;s9;s1;s1;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16560.inp" -scrdir="/scratch/" chk=000077000.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000077000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 9 6 17 18 10 4 5 7 8 11 9 12 8 9 10 13 14 15 16 1.4106 1.0114 1.0113 1.1605 1.3948 1.3949 1.4913 1.3949 1.0869 1.395 1.0868 1.3948 1.3948 1.4737 1.097 1.0969 1.087 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 6 6 17 4 4 5 3 3 8 3 3 9 1 1 8 3 3 3 10 10 13 4 4 6 5 5 6 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 17 18 18 5 7 7 8 11 11 9 12 12 8 9 9 10 13 14 13 14 14 6 15 15 6 16 16 120.0316 120.0332 119.9349 120.0067 119.9894 120.0039 119.9968 120.747 119.2562 119.9924 120.7471 119.2604 120.0076 119.9878 120.0046 110.8616 110.1641 110.1681 109.9148 109.9203 105.6867 119.9996 119.3018 120.6986 119.9999 119.2984 120.7017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 2 2 10 10 7 7 17 17 -1 -2 179.7117 estimate D2E/DX2|estimate D2E/DX2 180.0334 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 17 17 18 18 5 5 7 7 4 4 7 7 4 4 4 5 5 5 3 3 11 11 3 3 12 12 1 1 9 9 1 1 8 8 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 4 4 4 4 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 8 9 8 9 8 11 8 11 9 12 9 12 10 13 14 10 13 14 6 15 6 15 6 16 6 16 4 15 4 15 5 16 5 16 -179.9218 0.1096 -0.1041 179.9273 0.013 -179.9269 -179.9815 0.0786 -0.0039 179.9256 179.9906 -0.0799 -90.009 148.1027 31.8889 89.9964 -31.8918 -148.1056 -0.0176 -179.9755 179.9232 -0.0347 -0.0007 179.9725 -179.9312 0.042 -179.9555 0.0018 0.013 179.9704 179.9646 -0.0081 -0.0039 -179.9767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 91 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 15112 LenC2= 2799 LenP2D= 10266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 6.44D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00881 0.01423 0.01552 0.01635 0.01966 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.05199 0.07103 0.07654 0.07797 0.13524 0.16000 0.16000 0.16000 0.16000 0.16046 0.16260 0.16410 0.22000 0.22037 0.23055 0.23700 0.25000 0.25006 0.33584 0.34032 0.34343 0.35026 0.35164 0.35178 0.35196 0.35224 0.41283 0.42137 0.43022 0.45681 0.45751 0.45976 0.46483 0.46493 0.49015 1.20887 RFO step: Lambda=-9.37144057D-07. 1 2 0.00067394 0.00000071 0.00000071 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2.63561 1.91906 1.91906 2.25629 2.67651 2.67651 2.89117 2.65966 2.07336 2.65965 2.07336 2.69472 2.69472 2.79752 2.09103 2.09103 2.07280 2.07280 2.10983 2.10983 2.06323 2.06252 2.11027 2.11028 2.11696 2.08820 2.07802 2.11697 2.08819 2.07802 2.10887 2.10888 2.06543 1.97493 1.93004 1.93003 1.88142 1.88137 1.86157 2.10224 2.09241 2.08853 2.10224 2.09241 2.08853 3.13311 3.14240 3.13012 -0.01447 0.01457 -3.13002 0.00312 -3.13470 3.12856 -0.00926 -0.00313 3.13470 -3.12857 0.00926 -1.56248 2.60807 0.55007 1.56251 -0.55012 -2.60811 -0.00263 3.13842 3.13521 -0.00692 0.00264 -3.13842 -3.13521 0.00692 3.14067 -0.00038 0.00201 -3.13905 -3.14068 0.00038 -0.00201 3.13905 0.00029 0.00000 0.00000 -0.00062 0.00014 0.00014 0.00009 0.00018 -0.00003 0.00018 -0.00003 -0.00004 -0.00004 0.00000 -0.00004 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00004 0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00005 -0.00005 0.00009 -0.00001 0.00011 0.00011 -0.00005 -0.00004 -0.00013 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00003 -0.00014 0.00006 -0.00003 -0.00003 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00001 -0.00001 0.00004 0.00003 0.00003 0.00011 0.00006 0.00002 0.00006 0.00002 -0.00002 -0.00002 -0.00002 0.00005 0.00005 0.00000 0.00000 -0.00016 -0.00016 0.00033 0.00013 -0.00007 -0.00007 -0.00007 0.00008 -0.00001 -0.00007 0.00008 -0.00001 -0.00009 -0.00009 0.00018 -0.00009 -0.00005 -0.00005 0.00013 0.00014 -0.00006 -0.00008 -0.00010 0.00019 -0.00008 -0.00010 0.00019 -0.00015 0.00017 0.00032 0.00042 -0.00043 -0.00032 0.00003 0.00005 -0.00004 -0.00002 -0.00003 -0.00005 0.00004 0.00002 0.00003 -0.00004 0.00010 -0.00004 -0.00011 0.00004 0.00000 0.00004 -0.00002 0.00002 0.00000 -0.00004 0.00002 -0.00002 0.00007 0.00003 -0.00003 -0.00006 -0.00007 -0.00003 0.00003 0.00006 0.00061 0.00000 0.00000 -0.00060 0.00021 0.00021 0.00007 0.00030 -0.00013 0.00031 -0.00013 -0.00017 -0.00017 -0.00003 -0.00018 -0.00018 -0.00003 -0.00003 0.00005 0.00005 -0.00018 -0.00018 0.00009 0.00009 0.00006 0.00003 -0.00009 0.00005 0.00003 -0.00009 -0.00008 -0.00008 0.00017 -0.00010 0.00068 0.00068 -0.00025 -0.00022 -0.00089 -0.00005 0.00004 0.00001 -0.00005 0.00004 0.00001 -0.00192 0.00080 -0.00167 -0.00179 0.00176 0.00163 -0.00034 -0.00022 0.00018 0.00030 0.00035 0.00022 -0.00017 -0.00031 -0.00028 -0.00038 -0.00013 0.00026 0.00016 0.00040 0.00018 0.00016 0.00006 0.00004 -0.00020 -0.00017 -0.00007 -0.00004 -0.00014 -0.00012 -0.00002 0.00000 0.00015 0.00012 0.00003 0.00000 0.00073 -0.00001 -0.00001 -0.00055 0.00024 0.00024 0.00018 0.00037 -0.00011 0.00037 -0.00011 -0.00019 -0.00019 -0.00005 -0.00012 -0.00012 -0.00002 -0.00002 -0.00011 -0.00011 0.00015 -0.00005 0.00003 0.00002 -0.00001 0.00011 -0.00009 -0.00002 0.00011 -0.00009 -0.00017 -0.00017 0.00034 -0.00019 0.00062 0.00063 -0.00012 -0.00008 -0.00095 -0.00013 -0.00006 0.00019 -0.00013 -0.00006 0.00020 -0.00207 0.00097 -0.00135 -0.00137 0.00133 0.00131 -0.00031 -0.00017 0.00014 0.00028 0.00032 0.00017 -0.00013 -0.00028 -0.00025 -0.00042 -0.00003 0.00021 0.00005 0.00044 0.00018 0.00020 0.00004 0.00006 -0.00020 -0.00021 -0.00005 -0.00006 -0.00007 -0.00009 -0.00005 -0.00007 0.00008 0.00009 0.00006 0.00006 2.63633 1.91905 1.91905 2.25574 2.67674 2.67674 2.89135 2.66002 2.07325 2.66002 2.07325 2.69453 2.69453 2.79747 2.09091 2.09091 2.07278 2.07278 2.10973 2.10973 2.06339 2.06247 2.11030 2.11030 2.11695 2.08830 2.07793 2.11695 2.08830 2.07793 2.10870 2.10870 2.06578 1.97474 1.93067 1.93066 1.88130 1.88129 1.86062 2.10211 2.09235 2.08873 2.10211 2.09235 2.08873 3.13104 3.14337 3.12878 -0.01584 0.01590 -3.12871 0.00281 -3.13487 3.12870 -0.00898 -0.00281 3.13487 -3.12870 0.00898 -1.56274 2.60765 0.55005 1.56273 -0.55008 -2.60767 -0.00245 3.13862 3.13525 -0.00686 0.00244 -3.13863 -3.13526 0.00686 3.14060 -0.00047 0.00196 -3.13911 -3.14060 0.00047 -0.00195 3.13911 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000622 0.000092 0.003966 0.000674 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.374710e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 9 6 17 18 10 4 5 7 8 11 9 12 8 9 10 13 14 15 16 1.3947 1.0155 1.0155 1.194 1.4163 1.4163 1.5299 1.4074 1.0972 1.4074 1.0972 1.426 1.426 1.4804 1.1065 1.1065 1.0969 1.0969 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 6 6 17 4 4 5 3 3 8 3 3 9 1 1 8 3 3 3 10 10 13 4 4 6 5 5 6 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 17 18 18 5 7 7 8 11 11 9 12 12 8 9 9 10 13 14 13 14 14 6 15 15 6 16 16 120.8846 120.8846 118.2145 118.1736 120.9098 120.91 121.293 119.6448 119.0618 121.2932 119.6447 119.0617 120.8296 120.8297 118.3405 113.1554 110.5832 110.5826 107.7975 107.7943 106.6599 120.4497 119.8861 119.6641 120.4495 119.8865 119.664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 2 10 7 17 -1 179.5139 -DE/DX|=|-0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 17 17 18 18 5 5 7 7 4 4 7 7 4 4 4 5 5 5 3 3 11 11 3 3 12 12 1 1 9 9 1 1 8 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 4 4 4 4 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 8 9 8 9 8 11 8 11 9 12 9 12 10 13 14 10 13 14 6 15 6 15 6 16 6 16 4 15 4 15 5 16 5 179.3428 -0.829 0.8348 -179.337 0.1789 -179.6048 179.2534 -0.5304 -0.1794 179.605 -179.2539 0.5305 -89.5237 149.4311 31.517 89.5254 -31.5198 -149.434 -0.1506 179.8183 179.6344 -0.3967 0.1515 -179.8181 -179.6341 0.3963 179.9473 -0.0217 0.1149 -179.854 -179.9477 0.022 -0.1153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.099 AuxInfo=1/0/N:4,5,8,9,7,10,3,6,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,9.1/rA:18NN1C3C3C3C3CC3C3C2HHHHHHHH/rB:;;s3;s3;s1;s3;s4s6;s5s6;s2s7;s4;s5;s7;s7;s8;s9;s1;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 7.067392 0.000000 4.200226 3.456123 0.000000 3.705397 4.155912 1.394776 0.000000 3.705253 4.155827 1.394887 2.416000 0.000000 1.410583 5.766513 2.789643 2.415979 2.415986 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26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.15902 0.83143 0.80927 0.75804 0.96369 0.97987 1.21157 0.22825 0.20992 0.55256 1.16036 0.82967 0.94807 0.72084 0.91912 0.82797 0.99855 0.19671 0.21171 0.18178 1.17428 0.81407 0.75104 0.33788 0.87326 0.92736 0.83088 -0.13095 -0.24573 0.17589 1.17436 0.81404 0.75374 0.52809 0.91737 0.93662 0.77622 0.09700 0.15000 0.23542 1.17436 0.81404 0.75375 0.52809 0.91735 0.93663 0.77620 0.09702 0.15004 0.23545 1.17442 0.81408 0.77140 0.28962 0.82604 0.96152 0.78743 -0.05601 -0.23694 0.15859 1.17416 0.81418 0.72566 0.70233 0.88694 0.96986 0.87627 0.08589 0.23891 0.13641 1.17427 0.81412 0.74618 0.51708 0.91871 0.91948 0.81995 0.14836 0.10006 0.25412 1.17427 0.81412 0.74619 0.51708 0.91871 0.91952 0.81994 0.14842 0.10006 0.25411 1.17464 0.81382 0.78484 0.31300 0.84414 0.78689 0.89753 0.17143 0.21615 0.14135 0.52045 0.24117 0.52051 0.24105 0.50898 0.23731 0.50899 0.23730 0.51921 0.25529 0.51925 0.25523 0.49766 0.19924 0.49770 0.19922 -4.8589 -0.0011 -2.3937 5.4165 -58.0978 -50.3827 -63.3979 -0.0081 -14.4812 -0.0047 -0.8050 6.9101 -6.1051 -0.0081 -14.4812 -0.0047 -113.2139 0.0021 -4.4507 -7.5498 -0.0102 -16.9694 0.2403 -0.0026 0.2539 -0.0011 -1717.5139 -287.9681 -207.6162 -0.0993 -175.2346 -0.0154 -0.0067 1.1183 0.0012 -291.3486 -363.7417 -89.0925 -0.0371 -8.6430 0.0001 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.099 AuxInfo=1/0/N:4,5,8,9,7,10,3,6,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,9.1/rA:18NN1C3C3C3C3CC3C3C2HHHHHHHH/rB:;;s3;s3;s1;s3;s4s6;s5s6;s2s7;s4;s5;s7;s7;s8;s9;s1;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 7.246081 0.000000 4.260531 3.561193 0.000000 3.736038 4.287540 1.416346 0.000000 3.736037 4.287164 1.416347 2.430300 0.000000 1.394702 5.955117 2.865830 2.459368 2.459365 0.000000 5.790398 2.674335 1.529944 2.563790 2.563793 4.395698 0.000000 2.452983 5.440310 2.461241 1.407429 2.816483 1.425986 3.864052 0.000000 2.452984 5.440016 2.461243 2.816488 1.407428 1.425987 3.864054 2.448972 0.000000 6.505839 1.193977 2.512667 3.371254 3.371271 5.151234 1.480382 4.617231 4.617246 0.000000 4.614592 4.284296 2.178782 1.097175 3.428453 3.446828 2.768355 2.164450 3.913619 3.439566 0.000000 4.614591 4.283624 2.178783 3.428453 1.097175 3.446826 2.768358 3.913615 2.164448 3.439595 4.341233 0.000000 6.269870 3.193072 2.180706 3.423673 2.721708 4.899403 1.106526 4.605188 4.106186 2.101737 3.753361 2.526243 0.000000 6.269859 3.193413 2.180698 2.721683 3.423679 4.899393 1.106525 4.106166 4.605188 2.101695 2.526207 3.753375 1.775061 0.000000 2.694730 6.180834 3.450434 2.173124 3.913336 2.187421 4.736209 1.096881 3.446196 5.425506 2.486958 5.010482 5.552314 4.805415 0.000000 2.694730 6.180374 3.450438 3.913341 2.173127 2.187421 4.736215 3.446196 1.096881 5.425530 5.010486 2.486961 4.805443 5.552321 4.358205 0.000000 1.015523 7.783082 4.860595 4.559658 4.068746 2.104884 6.371545 3.376177 2.670255 7.067889 5.509482 4.773683 6.727230 6.953361 3.707239 2.479454 0.000000 1.015523 7.783199 4.860593 4.068746 4.559655 2.104884 6.371542 2.670253 3.376178 7.067863 4.773682 5.509480 6.953373 6.727220 2.479454 3.707238 1.742901 0.000000 3.5439432 0.6859657 0.6467969 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 15112 LenC2= 2787 LenP2D= 10202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 7.04D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -418.399633369197 -418.432873380435 -0.033240011238 -418.501834389156 -0.068961008721 -418.263817551593 0.238016837563 -418.548674296398 -0.284856744805 -418.567116172481 -0.018441876083 -418.567571610349 -0.000455437868 -418.567599741806 -0.000028131458 -418.567603999501 -0.000004257694 -418.567564326628 0.000039672872 -418.567564489523 -0.000000162894 -418.567564469041 0.000000020482 -418.567564536208 -0.000000067167 -418.567564551866 -0.000000015658 -418.567564552118 -0.000000000252 -418.567564552131 -0.000000000013 -418.567564552144 -0.000000000013 -418.567564552 17 4.169188222409e+02 -1.882636738655e+03 5.925605638047e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24056257. IVT= 60346 IEndB= 60346 NGot= 402653184 MDV= 379564548 LenX= 379564548 LenY= 379550651 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.91162872e+00 -4.20139753e-04 -9.41749802e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.012582734 0.000029232 -0.004003383 0.043100529 0.000034861 0.059830466 0.004157426 0.000056707 -0.004899099 -0.005507096 -0.006434864 0.001598846 -0.005526008 0.006271654 0.001619532 -0.038500754 -0.000002263 0.011461414 0.012673899 0.000027702 -0.001757526 0.005749854 -0.017694519 -0.001410020 0.005886501 0.017683134 -0.001483006 -0.036078925 -0.000029135 -0.061195685 0.004028984 -0.004916731 -0.001058483 0.004073000 0.005001665 -0.001075456 0.004534079 0.005398660 -0.001042235 0.004528666 -0.005409428 -0.001040991 -0.004426474 -0.004820386 0.001134084 -0.004454368 0.004867793 0.001143337 -0.003390557 0.001579028 0.001082936 -0.003431489 -0.001643113 0.001095269 0.061195685 0.015885690 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -418.574396508975 -418.575093465812 -0.000696956837 -418.575102900850 -0.000009435037 -418.575105142467 -0.000002241617 -418.575081687402 0.000023455064 -418.575081464026 0.000000223376 -418.575081856021 -0.000000391995 -418.575081906485 -0.000000050464 -418.575081914906 -0.000000008421 -418.575081915277 -0.000000000370 -418.575081915308 -0.000000000032 -418.575081915312 -0.000000000004 -418.575081915 12 4.163468717990e+02 -1.867429923965e+03 5.853040367331e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24054857. IVT= 60346 IEndB= 60346 NGot= 402653184 MDV= 379564548 LenX= 379564548 LenY= 379550651 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.014294 -14.005506 -9.957536 -9.945978 -9.941976 -9.916575 -9.910024 -9.910000 -9.905486 -9.905468 -0.846859 -0.828555 -0.774389 -0.715718 -0.679503 -0.643397 -0.563679 -0.545635 -0.483223 -0.481293 -0.459612 -0.432252 -0.419508 -0.391874 -0.380015 -0.369484 -0.344650 -0.338534 -0.305745 -0.295519 -0.282293 -0.281206 -0.272537 -0.228767 -0.178022 -0.042276 -0.028381 0.001198 0.001563 0.050567 0.079875 0.092880 0.096367 0.099163 0.138814 0.145149 0.151779 0.155283 0.157392 0.166543 0.175113 0.216941 0.218116 0.229344 0.277417 0.283383 0.284717 0.302666 0.305564 0.323505 0.332084 0.341669 0.345771 0.356741 0.364261 0.379940 0.392679 0.406950 0.416412 0.426118 0.430522 0.439098 0.442755 0.469439 0.472660 0.492790 0.530001 0.539178 0.540971 0.622234 0.623234 0.643208 0.650489 0.675082 0.675956 0.722087 0.755030 0.796846 0.812162 0.881134 0.896269 0.935522 0.941294 0.946938 0.990440 1.028204 1.036263 1.091274 1.110092 1.148679 1.186995 1.291178 1.310902 1.312001 1.402838 1.468866 22.273268 22.483568 22.543921 22.570749 22.618195 22.643682 22.691128 22.776101 31.485259 31.490346 22.047089 22.048002 15.958086 15.956638 15.950244 15.956269 15.954376 15.956248 15.954248 15.956128 1.847376 2.200121 1.554699 1.555280 1.594017 1.703424 1.374327 1.580601 1.187011 1.334990 1.480043 1.282856 1.188121 1.287610 1.223819 1.314870 1.104202 1.456212 1.358560 1.914903 1.474003 1.440504 1.342135 1.131813 1.504608 1.346715 1.611960 1.755029 1.741813 1.268130 1.312572 1.676432 1.264735 1.183578 1.272423 1.342781 1.288677 1.393807 1.234219 1.160358 1.346203 1.282709 0.881164 1.555659 1.322534 0.984940 1.272781 1.511742 1.284707 1.247848 1.971483 1.456424 1.802443 1.251132 2.092449 2.179006 1.692910 1.541309 1.923535 1.560118 2.338060 2.368588 2.056871 1.617338 1.531517 1.832509 2.050471 1.882481 2.216375 2.503220 3.229927 2.046246 2.005954 1.642610 2.381990 2.478079 2.416084 2.801338 3.472788 3.059986 3.209692 2.957470 3.003577 3.425070 3.165847 3.002529 2.991667 2.695197 2.533087 2.743439 2.496813 3.310980 3.230181 2.660461 3.391651 3.155862 57.413150 57.416028 57.407430 57.407557 57.395174 57.382246 57.396674 57.382958 80.069712 80.063110 4.163468717990D+02 PT469S Fri Jun 9 23:46:25 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N C C C C C C C C H H H H H H H H -0.703616 0.005217 0.492017 -0.382853 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N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.15902 0.83143 0.80999 0.75556 0.96951 0.98096 1.20702 0.22086 0.21776 0.54142 1.16044 0.82963 0.95337 0.74550 0.91414 0.82479 0.97117 0.20703 0.22533 0.19114 1.17434 0.81414 0.74852 0.37921 0.85452 0.91455 0.82705 -0.11931 -0.24366 0.18440 1.17441 0.81407 0.75369 0.54285 0.90953 0.92869 0.76983 0.08824 0.14078 0.23865 1.17441 0.81407 0.75369 0.54285 0.90953 0.92869 0.76983 0.08823 0.14076 0.23867 1.17445 0.81413 0.76990 0.31474 0.82420 0.95011 0.77856 -0.05126 -0.22606 0.16423 1.17421 0.81421 0.72425 0.71426 0.87270 0.96326 0.86981 0.08824 0.24070 0.13797 1.17432 0.81417 0.74508 0.53192 0.90860 0.90601 0.81834 0.14541 0.09713 0.26151 1.17432 0.81417 0.74508 0.53192 0.90860 0.90602 0.81834 0.14541 0.09714 0.26150 1.17470 0.81386 0.78968 0.32655 0.83783 0.77279 0.88100 0.16656 0.22314 0.13725 0.51605 0.25446 0.51605 0.25446 0.50470 0.24309 0.50471 0.24313 0.51497 0.26720 0.51497 0.26720 0.49534 0.19801 0.49534 0.19801 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N C C C C C C C C H H H H H H H H -0.693511 -0.022541 0.466234 -0.360758 -0.360746 0.486993 -0.599602 -0.402502 -0.402504 -0.123357 0.229483 0.229485 0.252202 0.252166 0.217833 0.217834 0.306647 0.306646 0.00000 -2.06819449e+00 -4.66621830e-04 -8.76628086e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2568 -0.0012 -2.2282 5.7095 -57.5744 -50.7385 -63.6467 -0.0060 -15.2296 -0.0041 -0.2545 6.5814 -6.3268 -0.0060 -15.2296 -0.0041 -129.5512 0.0004 -2.7825 -8.2690 -0.0163 -16.1217 -0.4111 -0.0018 0.4218 -0.0030 -1811.4817 -294.8781 -208.4335 -0.1287 -194.3137 -0.0442 -0.0088 2.4560 -0.0051 -306.7350 -377.4010 -90.6273 -0.0430 -9.0727 -0.0169 0 -418.5750819 9.114E-9 1.597E-4 -0.1892424,4.8930863,-4.7038439,-0.004431,-11.3228201,-0.0030415 C01 [X(C8H8N2)] -2.0681945 -0.0004666 -0.8766281 @ -0.000317110 0.000000015 -0.000004622 -0.000434034 -0.000022315 -0.000448734 0.000108384 -0.000000066 0.000055742 0.000110891 -0.000118377 -0.000054377 0.000113107 0.000119408 -0.000056818 0.000440058 0.000000362 -0.000103612 -0.000129410 -0.000026884 0.000028960 -0.000261204 -0.000003856 0.000076365 -0.000262504 0.000002585 0.000077230 0.000484661 0.000048539 0.000414792 -0.000026522 0.000016549 0.000007541 -0.000026416 -0.000017019 0.000008005 0.000079292 -0.000081816 -0.000021235 0.000071167 0.000082822 -0.000031786 0.000012191 -0.000010163 0.000000731 0.000012736 0.000010226 0.000000605 0.000012516 0.000008063 0.000026039 0.000012197 -0.000008073 0.000025174 124.099 AuxInfo=1/0/N:4,5,8,9,7,10,3,6,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,9.1/rA:18NN1C3C3C3C3CC3C3C2HHHHHHHH/rB:;;s3;s3;s1;s3;s4s6;s5s6;s2s7;s4;s5;s7;s7;s8;s9;s1;s1;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000077000 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H8N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 124.099 0 1 AuxInfo=1/0/N:4,5,8,9,7,10,3,6,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,9.1/rA:18NN1C3C3C3C3CC3C3C2HHHHHHHH/rB:;;s3;s3;s1;s3;s4s6;s5s6;s2s7;s4;s5;s7;s7;s8;s9;s1;s1;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17024.inp" -scrdir="/scratch/" chk=000077000-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000077000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000486 0.000163 0.004107 0.001145 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.184909e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 447.2039454145 116 272 116 35 35 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.099 AuxInfo=1/0/N:4,5,8,9,7,10,3,6,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,9.1/rA:18NN1C3C3C3C3CC3C3C2HHHHHHHH/rB:;;s3;s3;s1;s3;s4s6;s5s6;s2s7;s4;s5;s7;s7;s8;s9;s1;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 7.246081 0.000000 4.260531 3.561193 0.000000 3.736038 4.287540 1.416346 0.000000 3.736036 4.287164 1.416347 2.430299 0.000000 1.394702 5.955117 2.865830 2.459368 2.459365 0.000000 5.790398 2.674336 1.529944 2.563789 2.563792 4.395698 0.000000 2.452983 5.440310 2.461240 1.407429 2.816483 1.425986 3.864052 0.000000 2.452984 5.440016 2.461243 2.816487 1.407428 1.425986 3.864055 2.448971 0.000000 6.505839 1.193977 2.512667 3.371253 3.371270 5.151234 1.480382 4.617230 4.617246 0.000000 4.614592 4.284296 2.178782 1.097175 3.428453 3.446828 2.768355 2.164450 3.913619 3.439566 0.000000 4.614592 4.283624 2.178784 3.428453 1.097176 3.446826 2.768358 3.913615 2.164449 3.439595 4.341234 0.000000 6.269870 3.193071 2.180705 3.423673 2.721708 4.899402 1.106525 4.605187 4.106186 2.101737 3.753361 2.526243 0.000000 6.269858 3.193413 2.180698 2.721682 3.423679 4.899392 1.106525 4.106165 4.605188 2.101696 2.526207 3.753376 1.775062 0.000000 2.694730 6.180835 3.450434 2.173124 3.913336 2.187421 4.736210 1.096881 3.446196 5.425506 2.486958 5.010483 5.552314 4.805414 0.000000 2.694730 6.180375 3.450439 3.913341 2.173127 2.187421 4.736215 3.446196 1.096881 5.425530 5.010487 2.486961 4.805443 5.552321 4.358205 0.000000 1.015523 7.783082 4.860595 4.559658 4.068746 2.104885 6.371545 3.376177 2.670254 7.067889 5.509483 4.773683 6.727230 6.953361 3.707239 2.479454 0.000000 1.015523 7.783200 4.860594 4.068746 4.559655 2.104884 6.371542 2.670253 3.376177 7.067863 4.773682 5.509481 6.953373 6.727219 2.479454 3.707238 1.742902 0.000000 C8H8N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.099 AuxInfo=1/0/N:4,5,8,9,7,10,3,6,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,9.1/rA:18NN1C3C3C3C3CC3C3C2HHHHHHHH/rB:;;s3;s3;s1;s3;s4s6;s5s6;s2s7;s4;s5;s7;s7;s8;s9;s1;s1;/rC:;;;;;;;;;;;;;;;;;; 3.5439442 0.6859657 0.6467970 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 15112 LenC2= 2787 LenP2D= 10202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 7.04D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -418.418204006895 -418.438420715022 -0.020216708127 -418.496301497478 -0.057880782457 -418.327349470677 0.168952026801 -418.564818682171 -0.237469211494 -418.574494167885 -0.009675485714 -418.575068459503 -0.000574291618 -418.575101834829 -0.000033375326 -418.575104236109 -0.000002401280 -418.575086967224 0.000017268885 -418.575086921039 0.000000046184 -418.575087088183 -0.000000167144 -418.575087138271 -0.000000050087 -418.575087161736 -0.000000023465 -418.575087162263 -0.000000000528 -418.575087162273 -0.000000000009 -418.575087162288 -0.000000000015 -418.575087162 17 4.163468435981e+02 -1.867429830719e+03 5.853039545445e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24055049. IVT= 60538 IEndB= 60538 NGot= 402653184 MDV= 379564356 LenX= 379564356 LenY= 379550459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652884 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24048866. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 4.97D-15 1.75D-09 XBig12= 2.87D+02 1.28D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 4.97D-15 1.75D-09 XBig12= 8.56D+01 2.63D+00. 54 vectors produced by pass 2 Test12= 4.97D-15 1.75D-09 XBig12= 4.66D-01 1.18D-01. 54 vectors produced by pass 3 Test12= 4.97D-15 1.75D-09 XBig12= 2.17D-04 2.78D-03. 38 vectors produced by pass 4 Test12= 4.97D-15 1.75D-09 XBig12= 3.56D-08 2.16D-05. 7 vectors produced by pass 5 Test12= 4.97D-15 1.75D-09 XBig12= 2.42D-12 2.32D-07. 2 vectors produced by pass 6 Test12= 4.97D-15 1.75D-09 XBig12= 7.76D-16 6.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 263 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.207 0.002 88.492 5.252 0.000 59.760 250.095 0.011 177.687 11.829 -0.011 110.409 (Enter /mnt/data/applications/G09/g09/l716.exe) PT403.400S Fri Jun 9 23:48:13 2017 -14.01430 -14.00551 -9.95754 -9.94598 -9.94198 -9.91657 -9.91003 -9.91000 -9.90549 -9.90547 -0.84686 -0.82856 -0.77439 -0.71572 -0.67950 -0.64340 -0.56368 -0.54564 -0.48322 -0.48130 -0.45961 -0.43225 -0.41951 -0.39188 -0.38002 -0.36948 -0.34465 -0.33853 -0.30575 -0.29552 -0.28229 -0.28121 -0.27254 -0.22877 -0.17802 -0.04227 -0.02838 0.00120 0.00156 0.05056 0.07988 0.09288 0.09637 0.09916 0.13881 0.14515 0.15178 0.15529 0.15739 0.16655 0.17511 0.21694 0.21811 0.22932 0.27740 0.28338 0.28473 0.30264 0.30557 0.32350 0.33206 0.34166 0.34577 0.35675 0.36424 0.37994 0.39267 0.40692 0.41639 0.42612 0.43051 0.43911 0.44275 0.46944 0.47266 0.49279 0.53002 0.53920 0.54097 0.62223 0.62324 0.64317 0.65046 0.67507 0.67595 0.72212 0.75502 0.79685 0.81218 0.88113 0.89627 0.93553 0.94129 0.94693 0.99044 1.02820 1.03627 1.09127 1.11009 1.14866 1.18700 1.29118 1.31091 1.31200 1.40282 1.46886 22.27327 22.48357 22.54392 22.57075 22.61819 22.64368 22.69113 22.77610 31.48525 31.49035 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N C C C C C C C C H H H H H H H H -0.693468 -0.022514 0.466330 -0.360805 -0.360794 0.486956 -0.599600 -0.402500 -0.402502 -0.123396 0.229493 0.229494 0.252197 0.252161 0.217822 0.217823 0.306651 0.306651 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N N C C C C C C C C -0.080165 -0.022514 0.466330 -0.131313 -0.131300 0.486956 -0.095241 -0.184677 -0.184679 -0.123396 0.00000 2.03427771e+00 3.72532636e-04 -9.52807484e-01 1.37206967e+02 2.02576451e-03 8.84918502e+01 5.25197027e+00 -3.57125232e-05 5.97602792e+01 -10.8248 -0.0004 -0.0001 0.0007 4.0378 9.9875 13.3060 72.8905 165.9384 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.0378 72.8822 165.9383 277.8359 325.4490 353.0786 364.5573 375.9024 389.9876 402.3672 409.4552 500.4987 572.8732 638.1328 716.2062 772.2033 815.8026 822.7491 835.6583 905.0883 914.8924 944.2312 952.2376 1000.3331 1020.1174 1130.6346 1186.9751 1191.0876 1209.7109 1293.0522 1319.3290 1321.2918 1390.0814 1438.1237 1446.5482 1521.8047 1585.4293 1634.8097 1647.1105 2190.2072 2994.8880 3049.0673 3114.2940 3115.9244 3135.8738 3142.3530 3567.6485 3707.3604 4.2583 7.1214 5.5823 2.6330 4.2966 3.3514 1.3289 1.0474 2.6595 7.6463 2.6715 2.9746 4.1986 6.6257 3.3406 3.8174 1.2611 2.6512 3.1580 1.8321 3.3884 1.5792 1.3627 2.8916 1.4226 1.2419 1.1090 1.1048 2.4444 1.4504 3.1664 1.2661 5.4529 3.3334 1.0831 3.0632 6.7089 2.1937 1.7840 12.4109 1.0590 1.1006 1.0870 1.0870 1.0966 1.0975 1.0450 1.1040 0.0003 0.0223 0.0906 0.1197 0.2681 0.2462 0.1041 0.0872 0.2383 0.7294 0.2639 0.4390 0.8118 1.5896 1.0096 1.3412 0.4945 1.0574 1.2993 0.8843 1.6710 0.8296 0.7280 1.7048 0.8722 0.9354 0.9206 0.9234 2.1076 1.4288 3.2473 1.3023 6.2081 4.0620 1.3353 4.1796 9.9356 3.4543 2.8516 35.0770 5.5964 6.0283 6.2117 6.2181 6.3535 6.3852 7.8367 8.9403 2.4549 3.5089 4.5639 5.5471 8.5987 0.0117 318.9870 0.0488 0.8386 0.5056 0.0003 14.4765 16.4315 0.0754 2.4144 13.3352 0.0004 47.8672 29.5445 0.0317 0.6957 0.3312 0.0422 0.1464 0.2542 16.2072 3.6087 20.0409 1.0910 0.5180 65.4357 0.5217 7.6387 0.0787 22.2464 116.9161 4.0257 2.3582 291.6590 12.8216 14.9272 3.5335 0.0091 30.7006 41.1715 1.7181 73.4270 21.6867 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.08 0.00 0.00 0.30 0.00 0.00 -0.11 0.00 -0.09 -0.08 0.15 0.09 -0.08 -0.15 0.00 0.01 0.00 0.00 -0.18 0.00 -0.09 -0.02 0.15 0.09 -0.02 -0.15 0.00 0.08 0.00 -0.16 -0.10 0.26 0.16 -0.10 -0.26 0.00 -0.31 0.19 0.00 -0.31 -0.19 -0.16 0.01 0.26 0.16 0.01 -0.26 0.07 0.10 -0.10 -0.07 0.10 0.10 -0.15 0.00 0.30 0.40 0.00 0.23 -0.02 0.00 -0.21 -0.03 0.00 -0.18 -0.03 0.00 -0.18 -0.10 0.00 0.06 -0.05 0.00 -0.09 -0.07 0.00 -0.05 -0.07 0.00 -0.05 0.15 0.00 0.06 -0.03 0.00 -0.22 -0.03 0.00 -0.22 -0.12 0.00 -0.05 -0.12 0.00 -0.05 -0.08 0.00 0.00 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