Gaussian 09 GINC-KIMIK2022 CBGUSER 000170481 EM64L-G09RevD.01 6-Sep-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 256.98486999999994 0 1 AuxInfo=1/0/N:9,7,10,8,5,11,6,1,4,2,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:17IO1O1NC3C3C3C3CC3C3HHHHHH/rB:;;s2s3;;s4s5;s5;s6;s5;s7;s1s8s10;s7;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8494.inp" -scrdir="/scratch/" chk=000170481.chk nprocshared=4 mem=7GB #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 000170481 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 127 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 14.0030740 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 5 0 0 2 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 4 4 6 6 7 9 8 10 12 11 13 14 15 16 11 17 2.0779 1.2537 1.2536 1.4223 1.3949 1.395 1.4948 1.3948 1.3948 1.0868 1.3949 1.0879 1.095 1.098 1.095 1.3949 1.0871 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 2 2 3 6 6 7 4 4 5 5 5 10 6 6 11 5 5 5 14 14 15 7 7 11 1 1 8 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 3 6 6 7 9 9 5 8 8 10 12 12 11 13 13 14 15 16 15 16 16 11 17 17 8 10 10 122.2096 118.8861 118.9043 119.9913 121.3435 118.6652 120.9133 119.0863 120.0004 120.0048 121.0581 118.9371 120.0099 121.0522 118.9379 112.0273 110.1901 112.0285 104.7962 112.4811 104.7994 119.9998 118.8142 121.1859 120.0485 119.9577 119.9938 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 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 2 3 3 7 7 9 9 6 6 9 9 6 6 6 7 7 7 4 4 5 5 5 5 12 12 6 6 13 13 7 7 17 17 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 5 8 5 8 4 8 4 8 10 12 10 12 14 15 16 14 15 16 11 13 11 13 11 17 11 17 1 10 1 10 1 8 1 8 179.9887 -0.0067 -0.0254 179.9792 -179.9954 0.0 -0.0539 179.9415 0.0142 179.989 -179.9289 0.0459 63.7992 -179.9498 -63.694 -116.2585 -0.0075 116.2482 179.9813 -0.0031 -0.0142 -179.9986 -0.0142 179.9889 -179.9895 0.0136 -179.9873 0.0142 -0.0026 179.9989 -179.9985 0.0 -0.0017 179.9968 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 88 102 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 17 17 17 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= 3003 NPrTT= 15285 LenC2= 2922 LenP2D= 10704. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 5.66D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00835 0.01397 0.01590 0.01936 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.06434 0.07272 0.09709 0.14101 0.15129 0.15577 0.16000 0.16006 0.16014 0.16038 0.21285 0.22327 0.24254 0.24299 0.25002 0.25056 0.30658 0.33198 0.33711 0.34211 0.34244 0.35113 0.35165 0.35246 0.39149 0.41338 0.43432 0.45159 0.46169 0.46486 0.48132 0.55143 0.70911 0.81737 RFO step: Lambda=-4.68805227D-07. 1 2 0.00044345 0.00000015 0.00000023 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 4.05780 2.44144 2.44036 2.81774 2.69689 2.68537 2.86277 2.67881 2.66411 2.06968 2.65140 2.06390 2.08526 2.08406 2.08526 2.67125 2.06614 2.14994 2.05933 2.07392 2.01621 2.19807 2.06891 2.12858 2.01106 2.14354 2.14700 2.06531 2.07088 2.07974 2.06663 2.13681 1.94934 1.91757 1.94938 1.90236 1.84068 1.90236 2.08107 2.09456 2.10755 2.09246 2.09192 2.09880 3.14144 -0.00015 -0.00060 3.14100 3.14159 0.00000 -0.00002 3.14157 -0.00001 3.14158 -3.14159 0.00000 1.02859 -3.14136 -1.02811 -2.11303 0.00021 2.11347 -3.14158 0.00002 0.00002 -3.14157 0.00002 -3.14158 -3.14157 0.00002 3.14159 -0.00001 -0.00001 3.14157 3.14158 0.00000 -0.00001 3.14159 0.00000 -0.00017 -0.00006 0.00024 0.00007 0.00015 0.00007 0.00018 0.00003 -0.00002 0.00004 0.00002 0.00001 0.00013 0.00001 0.00011 0.00004 0.00004 0.00005 -0.00008 0.00005 0.00005 -0.00010 0.00006 0.00004 -0.00010 -0.00001 0.00001 0.00000 0.00007 0.00001 -0.00008 0.00001 0.00004 0.00001 -0.00006 0.00005 -0.00006 0.00002 0.00000 -0.00001 0.00004 -0.00001 -0.00003 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00004 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 0.00004 0.00014 0.00009 -0.00005 0.00012 0.00001 0.00015 0.00004 0.00010 0.00000 0.00007 0.00005 -0.00001 0.00012 -0.00001 0.00006 0.00004 0.00026 -0.00011 -0.00014 0.00001 -0.00009 0.00008 0.00001 0.00006 -0.00007 0.00003 -0.00001 -0.00001 0.00009 0.00006 -0.00016 -0.00002 0.00000 -0.00003 -0.00009 0.00023 -0.00009 0.00000 -0.00003 0.00003 0.00001 0.00006 -0.00006 -0.00014 -0.00014 0.00014 0.00014 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00013 0.00000 -0.00013 0.00014 0.00001 -0.00012 0.00001 0.00000 0.00001 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 -0.00009 -0.00041 -0.00020 0.00056 0.00000 0.00033 0.00006 0.00036 -0.00003 -0.00006 0.00002 0.00001 0.00002 0.00026 0.00002 0.00017 0.00009 0.00004 0.00022 -0.00025 0.00024 0.00026 -0.00051 0.00023 0.00012 -0.00034 -0.00012 0.00008 0.00004 0.00024 0.00007 -0.00031 0.00025 0.00005 0.00025 -0.00057 0.00056 -0.00057 0.00008 0.00003 -0.00012 0.00017 -0.00007 -0.00010 -0.00008 -0.00008 0.00006 0.00006 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00050 -0.00002 -0.00054 0.00050 -0.00002 -0.00054 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00004 -0.00027 -0.00011 0.00051 0.00012 0.00033 0.00020 0.00040 0.00007 -0.00006 0.00008 0.00006 0.00002 0.00039 0.00002 0.00023 0.00012 0.00030 0.00010 -0.00040 0.00025 0.00017 -0.00043 0.00024 0.00017 -0.00041 -0.00010 0.00007 0.00003 0.00033 0.00014 -0.00047 0.00023 0.00005 0.00022 -0.00066 0.00079 -0.00066 0.00008 0.00000 -0.00008 0.00018 -0.00002 -0.00016 -0.00022 -0.00022 0.00020 0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00063 -0.00002 -0.00066 0.00063 -0.00001 -0.00066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 4.05776 2.44117 2.44025 2.81825 2.69700 2.68570 2.86297 2.67920 2.66418 2.06962 2.65148 2.06395 2.08528 2.08444 2.08528 2.67149 2.06626 2.15023 2.05943 2.07352 2.01646 2.19824 2.06848 2.12882 2.01123 2.14313 2.14691 2.06537 2.07091 2.08007 2.06677 2.13635 1.94957 1.91763 1.94960 1.90170 1.84147 1.90170 2.08115 2.09456 2.10747 2.09264 2.09190 2.09864 3.14123 -0.00037 -0.00040 3.14119 3.14159 0.00000 -0.00002 3.14157 -0.00001 3.14158 -3.14159 0.00000 1.02922 -3.14138 -1.02877 -2.11239 0.00020 2.11280 -3.14157 0.00002 0.00002 -3.14157 0.00002 -3.14158 -3.14158 0.00001 3.14158 -0.00002 -0.00001 3.14158 3.14159 0.00000 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000244 0.000059 0.001749 0.000443 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.583518e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 4 4 6 6 7 9 8 10 12 11 13 14 15 16 11 17 2.1473 1.292 1.2914 1.4911 1.4271 1.421 1.5149 1.4176 1.4098 1.0952 1.4031 1.0922 1.1035 1.1028 1.1035 1.4136 1.0934 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 2 2 3 6 6 7 4 4 5 5 5 10 6 6 11 5 5 5 14 14 15 7 7 11 1 1 8 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 3 6 6 7 9 9 5 8 8 10 12 12 11 13 13 14 15 16 15 16 16 11 17 17 8 10 10 123.1822 117.9908 118.8269 115.5202 125.9402 118.5396 121.9586 115.2253 122.8161 123.0142 118.3333 118.6524 119.1603 118.4092 122.4305 111.6891 109.8689 111.691 108.997 105.4632 108.9971 119.2367 120.0094 120.7539 119.8894 119.8581 120.2525 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 2 2 3 3 7 7 9 9 6 6 9 9 6 6 6 7 7 7 4 4 5 5 5 5 12 12 6 6 13 13 7 7 17 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 5 8 5 8 4 8 4 8 10 12 10 12 14 15 16 14 15 16 11 13 11 13 11 17 11 17 1 10 1 10 1 8 1 179.9915 -0.0085 -0.0341 179.9659 179.9998 -0.0002 -0.0013 179.9987 -0.0008 179.999 -179.9998 0.0 58.9337 -179.9869 -58.9062 -121.0674 0.012 121.0927 -179.9991 0.0013 0.0009 -179.9987 0.0011 -179.9991 -179.9988 0.0011 179.9996 -0.0007 -0.0008 179.9989 179.9994 -0.0003 -0.0004 -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 0 256.98486999999994 AuxInfo=1/0/N:9,7,10,8,5,11,6,1,4,2,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:17IO1O1NC3C3C3C3CC3C3HHHHHH/rB:;;s2s3;;s4s5;s5;s6;s5;s7;s1s8s10;s7;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.474448 0.000000 6.587223 2.195136 0.000000 5.445183 1.253667 1.253612 0.000000 4.867827 3.577274 2.746635 2.450954 0.000000 4.342146 2.305919 2.306087 1.422282 1.394920 0.000000 4.341246 4.721883 4.140379 3.723749 1.395007 2.416041 0.000000 3.027563 2.708647 3.562196 2.428386 2.415962 1.394787 2.789641 0.000000 6.362291 4.157245 2.494243 2.903690 1.494786 2.519800 2.486155 3.795936 0.000000 3.026289 4.931085 4.951185 4.211964 2.416135 2.789803 1.394838 2.415955 3.773786 0.000000 2.077928 4.103140 4.720999 3.708926 2.789899 2.416035 2.415999 1.394871 4.284418 1.394920 0.000000 5.168027 5.694870 4.819879 4.613095 2.165998 3.407970 1.086811 3.876318 2.699696 2.143289 3.393623 0.000000 3.080367 2.411959 3.913016 2.665549 3.408857 2.166640 3.877400 1.087893 4.683484 3.394609 2.144216 4.963973 0.000000 6.856731 4.146291 2.333870 2.951614 2.158934 2.881689 3.202583 4.188158 1.094950 4.415239 4.810107 3.428629 4.972123 0.000000 6.802045 5.234457 3.572121 3.983439 2.138423 3.419531 2.550265 4.554380 1.097980 3.943856 4.761739 2.293803 5.532019 1.737392 0.000000 6.855490 4.145297 2.334182 2.950968 2.159009 2.881055 3.202592 4.187216 1.095029 4.414642 4.809145 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H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.03533 0.96520 0.79807 0.98437 1.06229 0.39822 0.68438 0.84420 0.01520 0.02598 0.02507 1.13267 0.85888 0.98519 0.92039 1.37974 0.89816 1.04410 0.44064 0.17413 0.36206 1.13266 0.85888 0.98487 0.92576 1.02160 1.26653 1.03880 0.24343 0.34198 0.36908 1.15952 0.83050 0.89738 0.58479 1.00862 0.98056 0.98411 0.14442 0.07595 0.30662 1.17437 0.81390 0.76530 0.34569 0.94529 0.91578 0.73888 -0.05831 -0.19355 0.18025 1.17424 0.81385 0.76534 0.32480 0.83952 0.92866 0.86723 -0.04480 -0.11830 0.21585 1.17436 0.81401 0.75659 0.52802 0.91452 0.95129 0.76808 0.03669 0.20693 0.23575 1.17434 0.81395 0.75742 0.53306 0.90410 0.97895 0.75091 -0.04097 0.21102 0.18633 1.17415 0.81424 0.72704 0.71165 0.89945 0.90930 0.94145 0.13652 0.21433 0.24985 1.17440 0.81401 0.76239 0.51037 0.95865 0.91853 0.74058 0.11214 -0.04800 0.20102 1.17443 0.81402 0.74227 0.67914 0.84896 0.91066 0.81566 0.03423 0.07883 0.29225 0.51669 0.22213 0.50757 0.18855 0.50811 0.23634 0.51731 0.26872 0.50808 0.23647 0.51647 0.22137 2.6750 3.6094 -0.0008 4.4926 -83.6495 -75.6073 -78.6733 -4.6801 0.0015 -0.0020 -4.3394 3.7027 0.6367 -4.6801 0.0015 -0.0020 -113.2490 69.6917 0.0243 -34.5463 25.0415 -0.0001 -63.2221 12.9609 0.0113 0.0043 -2636.3524 -927.8014 -103.3853 143.8420 0.0277 195.7167 -0.0171 0.0586 -0.0137 -576.2406 -471.0303 -180.9404 0.0117 0.0042 76.8805 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.98486999999994 AuxInfo=1/0/N:9,7,10,8,5,11,6,1,4,2,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:17IO1O1NC3C3C3C3CC3C3HHHHHH/rB:;;s2s3;;s4s5;s5;s6;s5;s7;s1s8s10;s7;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.487748 0.000000 6.730351 2.272239 0.000000 5.533450 1.291955 1.291384 0.000000 5.022039 3.697142 2.870234 2.552005 0.000000 4.429135 2.387619 2.397473 1.491084 1.427130 0.000000 4.429406 4.795367 4.281953 3.806647 1.421036 2.409044 0.000000 3.095507 2.705279 3.634970 2.456512 2.497788 1.417564 2.809070 0.000000 6.534486 4.394686 2.735983 3.105774 1.514913 2.620986 2.524149 3.919234 0.000000 3.103445 4.983438 5.091609 4.294366 2.487949 2.805997 1.409787 2.442373 3.847111 0.000000 2.147296 4.108216 4.822356 3.757067 2.874752 2.432343 2.435639 1.403061 4.387664 1.413566 0.000000 5.262701 5.785113 4.973845 4.706631 2.167062 3.406259 1.095226 3.904186 2.689735 2.160494 3.421807 0.000000 3.199950 2.293768 3.889903 2.601780 3.465986 2.162289 3.900458 1.092167 4.781751 3.447758 2.192022 4.995677 0.000000 7.041739 4.351440 2.504485 3.104832 2.179040 2.963663 3.270996 4.302372 1.103475 4.515651 4.923211 3.470623 5.049354 0.000000 6.937598 5.460060 3.828813 4.179439 2.155655 3.499459 2.577322 4.651652 1.102836 3.987102 4.834835 2.270378 5.612649 1.796158 0.000000 7.041773 4.351065 2.504556 3.104528 2.179063 2.963527 3.271163 4.302286 1.103474 4.515790 4.923243 3.470875 5.049201 1.756306 1.796158 0.000000 3.178558 6.049309 6.165803 5.387665 3.468467 3.899265 2.173649 3.436450 4.697721 1.093353 2.184996 2.481815 4.362269 5.393314 4.633802 5.393508 0.000000 1.5466427 0.3073981 0.2568369 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 122 122 122 122 122 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 3003 NPrTT= 15285 LenC2= 2914 LenP2D= 10607. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 6.31D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 122 122 122 122 122 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -485.975936385668 -485.956021932181 0.019914453487 -486.241647159754 -0.285625227574 -486.248635621429 -0.006988461675 -486.249050177811 -0.000414556382 -486.269534441770 -0.020484263960 -486.270876834594 -0.001342392824 -486.270911761597 -0.000034927002 -486.270923264452 -0.000011502856 -486.270923680383 -0.000000415931 -486.270923737604 -0.000000057221 -486.270923743560 -0.000000005956 -486.270923744700 -0.000000001141 -486.270923744707 -0.000000000007 -486.270923744721 -0.000000000014 -486.270923745 15 4.769291474180e+02 -2.246159146431e+03 7.251707991277e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=30123594. IVT= 65447 IEndB= 65447 NGot= 939524096 MDV= 910376899 LenX= 910376899 LenY= 910361329 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= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.05241048e+00 1.42004849e+00 -3.31227423e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 53 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.019275907 -0.011324101 -0.000004262 0.007975272 -0.052473218 -0.000027758 -0.045757423 0.019867027 0.000011668 0.003083867 -0.002776108 0.000030321 -0.024110265 0.020249979 -0.000073772 0.028051753 0.008137964 0.000015443 0.008355732 -0.000831610 -0.000010467 0.010026151 -0.019039378 -0.000012542 0.002277862 0.027484316 0.000001457 0.011054969 0.013035833 0.000026355 -0.007845579 -0.000143176 0.000010827 -0.002706492 0.004384277 0.000002743 -0.004931117 -0.003476368 0.000003850 -0.008261884 -0.005294098 -0.001963655 0.006488173 0.006631863 -0.000006494 -0.008228822 -0.005285429 0.001999382 0.005251899 0.000852227 -0.000003095 0.052473218 0.013785435 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -486.287368940424 -486.287743311803 -0.000374371379 -486.287744863834 -0.000001552031 -486.287741735497 0.000003128337 -486.287744755936 -0.000003020440 -486.287748394910 -0.000003638974 -486.287748906367 -0.000000511456 -486.287748907787 -0.000000001421 -486.287748907872 -0.000000000085 -486.287748907917 -0.000000000044 -486.287748907907 0.000000000010 -486.287748908 11 4.761199575753e+02 -2.219671748650e+03 7.124721167796e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=30121926. IVT= 65447 IEndB= 65447 NGot= 939524096 MDV= 910376899 LenX= 910376899 LenY= 910361329 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= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 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 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 V V V -18.807552 -18.806214 -14.219291 -9.990343 -9.983111 -9.966592 -9.952461 -9.951438 -9.945097 -9.912180 -1.117256 -0.960782 -0.834178 -0.758161 -0.741270 -0.678171 -0.659287 -0.622627 -0.578897 -0.543335 -0.491087 -0.476722 -0.468686 -0.464258 -0.438544 -0.422514 -0.394333 -0.384904 -0.372834 -0.358488 -0.350338 -0.334669 -0.283486 -0.275692 -0.269672 -0.263344 -0.252801 -0.243184 -0.233678 -0.145363 -0.086031 -0.075338 -0.062853 0.030186 0.036546 0.040647 0.051814 0.064277 0.087906 0.103397 0.121528 0.131469 0.133957 0.148417 0.155197 0.162491 0.180547 0.194958 0.224675 0.228511 0.245030 0.257911 0.274086 0.286072 0.303619 0.305047 0.321300 0.341499 0.348649 0.352707 0.353978 0.373809 0.378027 0.392621 0.398119 0.399134 0.437700 0.465352 0.470599 0.484907 0.536779 0.541791 0.547627 0.582893 0.595050 0.601049 0.643021 0.668751 0.675487 0.717453 0.725536 0.757107 0.787634 0.821116 0.866545 0.877902 0.915756 0.938939 0.947722 0.985224 1.029169 1.068345 1.077603 1.100350 1.136613 1.174123 1.270593 1.301701 1.374639 1.399022 1.564191 1.736780 12.906028 22.240872 22.500021 22.539655 22.606718 22.628027 22.649171 22.740356 31.333421 41.446357 41.545592 29.116571 29.116684 22.046998 15.954474 15.957316 15.956139 15.954900 15.953388 15.954648 15.955582 2.496265 2.818475 1.550255 1.700216 1.597844 1.306119 1.430524 1.371416 1.471011 2.012158 1.899139 1.686833 1.700788 1.372648 2.255032 1.246321 1.003164 1.231402 1.278054 0.992782 1.339559 1.256618 1.048183 2.216010 1.413822 2.300086 0.644764 2.586081 0.867709 2.436583 1.295226 1.444639 1.783022 0.435879 0.368792 0.317534 2.635189 1.621282 1.591266 1.450597 1.222192 1.638624 1.482617 1.766236 1.203345 0.913775 2.449444 1.798559 1.683715 1.436637 1.324273 1.202711 1.336410 1.411130 1.367551 1.925905 2.385511 1.605651 1.877452 2.089325 1.446662 2.285727 1.517388 2.089360 1.516277 1.996478 2.055905 1.764227 1.643091 2.440888 2.288895 1.954593 2.641218 3.052593 2.145315 2.391347 2.534541 2.655975 2.482955 2.279349 2.083879 1.362112 2.357981 2.254640 2.839194 2.545740 2.920915 2.675266 2.853258 2.780499 2.643885 2.488656 2.533205 2.399919 2.829696 2.479688 2.718432 2.870428 3.579278 3.090186 4.846813 5.343668 2.852924 57.398054 57.381153 57.398174 57.400890 57.393957 57.389108 57.382229 80.066805 105.850916 105.838592 4.761199575753D+02 PT637.900S Wed Sep 6 11:43:27 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 I O O N C C C C C C C H H H H H H 0.161691 -0.195964 -0.183582 0.027529 0.372396 0.233599 -0.386249 -0.269125 -0.777982 -0.144091 -0.390433 0.261187 0.303880 0.255553 0.213968 0.255457 0.262166 0.00000 -9.96659 -9.95246 -9.95144 -9.94510 -9.91218 -1.11726 -0.96078 -0.83418 -0.75816 -0.74127 -0.67817 -0.65929 -0.62263 -0.57890 -0.54333 -0.49109 -0.47672 -0.46869 -0.46426 -0.43854 -0.42251 -0.39433 -0.38490 -0.37283 -0.35849 -0.35034 -0.33467 -0.28349 -0.27569 -0.26967 -0.26334 -0.25280 -0.24318 -0.23368 -0.14536 -0.08603 -0.07534 -0.06285 0.03019 0.03655 0.04065 0.05181 0.06428 0.08791 0.10340 0.12153 0.13147 0.13396 0.14842 0.15520 0.16249 0.18055 0.19496 0.22468 0.22851 0.24503 0.25791 0.27409 0.28607 0.30362 0.30505 0.32130 0.34150 0.34865 0.35271 0.35398 0.37381 0.37803 0.39262 0.39812 0.39913 0.43770 0.46535 0.47060 0.48491 0.53678 0.54179 0.54763 0.58289 0.59505 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.03684 0.96136 0.78871 0.97850 1.06194 0.41890 0.69629 0.85187 0.01498 0.02608 0.02636 1.13276 0.85882 0.99121 0.93128 1.36731 0.87680 1.04245 0.44573 0.18526 0.37159 1.13276 0.85883 0.99089 0.93415 0.98330 1.26902 1.03593 0.24075 0.37685 0.37497 1.15968 0.83046 0.89518 0.65112 0.98242 0.96087 0.96055 0.13981 0.08420 0.31368 1.17445 0.81395 0.76338 0.38819 0.93018 0.89731 0.73411 -0.06746 -0.20407 0.18690 1.17440 0.81387 0.76267 0.42305 0.81303 0.89907 0.85353 -0.05164 -0.13523 0.22712 1.17441 0.81405 0.75679 0.54054 0.90343 0.94260 0.76320 0.01870 0.20195 0.24571 1.17437 0.81398 0.75764 0.55452 0.89271 0.97693 0.74913 -0.03426 0.18945 0.19536 1.17419 0.81430 0.72640 0.72154 0.89393 0.90128 0.93959 0.14681 0.20339 0.24183 1.17443 0.81405 0.76196 0.52498 0.95084 0.90774 0.74129 0.10556 -0.02790 0.20744 1.17452 0.81402 0.74378 0.68863 0.82660 0.89621 0.80597 0.05656 0.05982 0.28336 0.51390 0.23753 0.50298 0.19069 0.50343 0.23990 0.51255 0.27340 0.50343 0.23992 0.51236 0.22831 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 I O O N C C C C C C C H H H H H H 0.138174 -0.203210 -0.197443 0.022023 0.383077 0.220132 -0.361382 -0.269830 -0.763266 -0.160402 -0.349479 0.248572 0.306330 0.256671 0.214055 0.256646 0.259333 0.00000 9.39640483e-01 1.52673951e+00 -2.64094086e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3883 3.8806 -0.0007 4.5566 -83.4629 -75.4507 -79.5568 -5.0033 0.0022 -0.0023 -3.9728 4.0395 -0.0667 -5.0033 0.0022 -0.0023 -120.1132 78.5441 -0.0058 -37.1750 28.6876 -0.0008 -64.8982 14.5897 -0.0015 -0.0015 -2725.8109 -994.6036 -104.9176 151.3594 -0.1421 206.6564 0.0693 -0.1905 0.0982 -600.7192 -490.2135 -193.9793 0.0138 -0.0574 82.7943 0 -486.2877489 6.726E-9 9.242E-5 -2.9536577,3.0032478,-0.0495901,-3.719798,0.0016071,-0.00172 C01 [X(C7H6I1N1O2)] 0.9396405 1.5267395 -0.0002641 @ 0.000021562 0.000035204 0.000000097 0.000000929 0.000156945 -0.000019696 0.000082761 -0.000001855 -0.000019276 -0.000218469 -0.000376426 0.000055345 -0.000016026 -0.000124732 -0.000001895 -0.000075814 0.000126502 -0.000013598 0.000070742 0.000172212 0.000000752 0.000086290 0.000051544 -0.000002707 -0.000093185 -0.000206682 0.000000495 -0.000042324 0.000080980 0.000000062 0.000095229 -0.000153450 0.000001093 -0.000016383 -0.000009914 0.000000330 0.000059249 -0.000015013 0.000000202 0.000023938 0.000050011 0.000046636 -0.000033639 0.000126996 -0.000000372 0.000023366 0.000050182 -0.000047051 0.000031773 0.000037497 -0.000000416 256.98486999999994 AuxInfo=1/0/N:9,7,10,8,5,11,6,1,4,2,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:17IO1O1NC3C3C3C3CC3C3HHHHHH/rB:;;s2s3;;s4s5;s5;s6;s5;s7;s1s8s10;s7;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000170481 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H6INO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.98486999999994 0 1 AuxInfo=1/0/N:9,7,10,8,5,11,6,1,4,2,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:17IO1O1NC3C3C3C3CC3C3HHHHHH/rB:;;s2s3;;s4s5;s5;s6;s5;s7;s1s8s10;s7;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31287.inp" -scrdir="/scratch/" chk=000170481-Freq.chk nprocshared=4 mem=7GB #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 000170481 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 127 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 14.0030740 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 5 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000378 0.000098 0.001943 0.000587 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.972988e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 544.7919532009 123 283 123 39 39 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.98486999999994 AuxInfo=1/0/N:9,7,10,8,5,11,6,1,4,2,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:17IO1O1NC3C3C3C3CC3C3HHHHHH/rB:;;s2s3;;s4s5;s5;s6;s5;s7;s1s8s10;s7;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.487748 0.000000 6.730351 2.272239 0.000000 5.533450 1.291954 1.291383 0.000000 5.022039 3.697142 2.870234 2.552006 0.000000 4.429135 2.387619 2.397473 1.491084 1.427130 0.000000 4.429406 4.795367 4.281952 3.806647 1.421036 2.409044 0.000000 3.095507 2.705278 3.634969 2.456512 2.497788 1.417563 2.809070 0.000000 6.534485 4.394685 2.735983 3.105774 1.514913 2.620985 2.524148 3.919233 0.000000 3.103444 4.983437 5.091608 4.294366 2.487949 2.805997 1.409787 2.442374 3.847111 0.000000 2.147295 4.108216 4.822356 3.757068 2.874752 2.432344 2.435640 1.403061 4.387664 1.413567 0.000000 5.262701 5.785113 4.973845 4.706632 2.167062 3.406259 1.095226 3.904187 2.689735 2.160494 3.421807 0.000000 3.199950 2.293768 3.889903 2.601779 3.465987 2.162289 3.900459 1.092167 4.781751 3.447759 2.192022 4.995677 0.000000 7.041738 4.351439 2.504484 3.104832 2.179040 2.963662 3.270996 4.302372 1.103474 4.515651 4.923211 3.470623 5.049354 0.000000 6.937598 5.460059 3.828812 4.179439 2.155654 3.499458 2.577322 4.651652 1.102836 3.987102 4.834835 2.270378 5.612649 1.796158 0.000000 7.041772 4.351065 2.504556 3.104528 2.179063 2.963527 3.271162 4.302286 1.103474 4.515790 4.923243 3.470875 5.049201 1.756305 1.796158 0.000000 3.178557 6.049307 6.165802 5.387665 3.468466 3.899264 2.173649 3.436450 4.697721 1.093353 2.184996 2.481815 4.362269 5.393314 4.633802 5.393507 0.000000 C7H6INO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.98486999999994 AuxInfo=1/0/N:9,7,10,8,5,11,6,1,4,2,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:17IO1O1NC3C3C3C3CC3C3HHHHHH/rB:;;s2s3;;s4s5;s5;s6;s5;s7;s1s8s10;s7;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;; 1.5466429 0.3073981 0.2568369 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= 3003 NPrTT= 15285 LenC2= 2914 LenP2D= 10607. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 6.31D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 122 122 123 123 123 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -485.983082479254 -486.088243346282 -0.105160867028 -486.252773981626 -0.164530635343 -486.111631622233 0.141142359392 -486.265990457669 -0.154358835435 -486.277055660769 -0.011065203101 -486.286434421688 -0.009378760919 -486.287608733848 -0.001174312160 -486.287645612561 -0.000036878713 -486.287647050909 -0.000001438349 -486.287647350351 -0.000000299441 -486.287647394103 -0.000000043753 -486.287647398885 -0.000000004781 -486.287647399045 -0.000000000160 -486.287647399077 -0.000000000032 -486.287647399072 0.000000000005 -486.287647399070 0.000000000002 -486.287647399 17 4.761196537314e+02 -2.219670964005e+03 7.124717096740e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=30122126. IVT= 65647 IEndB= 65647 NGot= 939524096 MDV= 910376699 LenX= 910376699 LenY= 910361129 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= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523799 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=30113137. 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= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.07D-15 1.85D-09 XBig12= 4.62D+02 1.13D+01. AX will form 54 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.07D-15 1.85D-09 XBig12= 4.85D+02 7.86D+00. 51 vectors produced by pass 2 Test12= 6.07D-15 1.85D-09 XBig12= 1.90D+00 3.31D-01. 51 vectors produced by pass 3 Test12= 6.07D-15 1.85D-09 XBig12= 1.42D-03 5.51D-03. 43 vectors produced by pass 4 Test12= 6.07D-15 1.85D-09 XBig12= 1.85D-07 5.47D-05. 12 vectors produced by pass 5 Test12= 6.07D-15 1.85D-09 XBig12= 2.90D-11 1.21D-06. 2 vectors produced by pass 6 Test12= 6.07D-15 1.85D-09 XBig12= 5.01D-15 8.10D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 264 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.564 7.745 118.643 0.018 0.007 42.330 368.766 35.121 274.572 0.026 0.009 62.375 (Enter /mnt/data/applications/G09/g09/l716.exe) PT526.500S Wed Sep 6 11:45:50 2017 -18.80756 -18.80622 -14.21930 -9.99035 -9.98312 -9.96660 -9.95247 -9.95144 -9.94511 -9.91219 -1.11726 -0.96079 -0.83419 -0.75817 -0.74127 -0.67818 -0.65930 -0.62263 -0.57890 -0.54334 -0.49110 -0.47673 -0.46869 -0.46426 -0.43855 -0.42252 -0.39434 -0.38491 -0.37284 -0.35850 -0.35034 -0.33468 -0.28349 -0.27570 -0.26967 -0.26335 -0.25277 -0.24319 -0.23368 -0.14537 -0.08605 -0.07534 -0.06286 0.03017 0.03657 0.04062 0.05179 0.06428 0.08789 0.10339 0.12152 0.13146 0.13395 0.14840 0.15519 0.16247 0.18054 0.19495 0.22466 0.22846 0.24504 0.25790 0.27393 0.28607 0.30361 0.30505 0.32129 0.34141 0.34864 0.35272 0.35402 0.37379 0.37802 0.39260 0.39816 0.39908 0.43769 0.46534 0.47060 0.48491 0.53673 0.54182 0.54763 0.58289 0.59507 0.60108 0.64301 0.66873 0.67549 0.71747 0.72552 0.75710 0.78765 0.82110 0.86654 0.87789 0.91574 0.93894 0.94770 0.98522 1.02918 1.06833 1.07759 1.10033 1.13664 1.17411 1.27055 1.30169 1.37458 1.39902 1.56419 1.73677 12.90594 22.24086 22.50001 22.53965 22.60671 22.62802 22.64916 22.74035 31.33342 41.44635 41.54558 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 I O O N C C C C C C C H H H H H H 0.138161 -0.203208 -0.197441 0.022086 0.383344 0.219902 -0.361419 -0.270001 -0.763349 -0.160453 -0.349380 0.248572 0.306403 0.256695 0.214070 0.256670 0.259348 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 I O O N C C C C C C C 0.138161 -0.203208 -0.197441 0.022086 0.383344 0.219902 -0.112847 0.036402 -0.035913 0.098895 -0.349380 0.00000 -5.10320577e-01 1.71847022e+00 2.64551803e-04 1.83564139e+02 7.74535063e+00 1.18643498e+02 1.84252980e-02 6.90196102e-03 4.23303384e+01 -9.8541 -7.3893 0.0000 0.0003 0.0004 1.8627 11.5977 89.2294 123.8710 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.9839 89.2239 123.8678 145.9012 224.3529 226.2732 281.4017 287.5626 366.7551 379.1521 426.1785 513.1818 517.2350 601.4762 664.9706 666.2559 721.3421 756.3172 824.8263 826.1412 927.1693 970.2482 999.4909 1040.1362 1055.7807 1079.2812 1161.9146 1196.4817 1211.0796 1265.4256 1338.0224 1367.5143 1396.9992 1405.3330 1453.8645 1461.5435 1466.0968 1556.3474 1595.7803 2997.4783 3083.0303 3099.5060 3143.1706 3173.5124 3187.1622 10.6432 4.0224 12.9580 5.3141 1.0647 9.2972 5.7365 3.9156 4.6272 6.7769 3.3500 4.0429 4.8138 6.9506 4.4651 8.5791 5.3582 6.9052 7.2487 1.2891 1.4004 1.3569 1.4918 1.5549 4.0207 2.5447 1.3995 6.3951 3.3261 1.3618 3.4050 7.3960 5.1152 1.2468 1.0455 2.6740 1.1417 6.9769 7.2039 1.0365 1.0960 1.1015 1.0896 1.0964 1.0924 0.0008 0.0189 0.1171 0.0667 0.0316 0.2805 0.2676 0.1908 0.3667 0.5740 0.3585 0.6273 0.7588 1.4815 1.1633 2.2437 1.6427 2.3272 2.9056 0.5184 0.7093 0.7526 0.8780 0.9912 2.6406 1.7465 1.1132 5.3940 2.8743 1.2848 3.5917 8.1492 5.8818 1.4508 1.3020 3.3654 1.4458 9.9570 10.8085 5.4868 6.1378 6.2349 6.3425 6.5058 6.5377 0.0664 0.3137 1.0904 0.4422 0.9005 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