Gaussian 09 GINC-KIMIK2027 CBGUSER 000081611 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 381.89333999999985 0 1 AuxInfo=1/0/N:12,7,11,8,10,5,9,6,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18IIOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;;s3s5;s5;s4s5;s1s6;s2s7;s9s10;s8;s7;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1445.inp" -scrdir="/scratch/" chk=000081611.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 000081611 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 127 127 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 126.9004000 126.9004000 15.9949146 15.9949146 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 5 5 0 0 0 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 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 2 3 3 4 5 5 5 6 7 7 8 9 10 11 12 12 12 9 10 6 18 8 6 7 8 9 10 13 12 11 11 14 15 16 17 2.0908 2.078 1.3655 0.9697 1.2458 1.3949 1.3948 1.4568 1.3949 1.3949 1.0872 1.5236 1.395 1.395 1.088 1.0934 1.0927 1.0943 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 A28 6 6 6 7 3 3 5 5 5 10 4 4 5 1 1 6 2 2 7 9 9 10 8 8 8 15 15 16 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 18 7 8 8 5 9 9 10 13 13 5 12 12 6 11 11 7 11 11 10 14 14 15 16 17 16 17 17 111.2394 119.9906 121.0491 118.9602 119.0693 120.9179 120.0128 120.009 120.5584 119.4258 121.3574 118.4574 120.1852 121.6194 118.385 119.9956 119.9835 120.0144 120.0021 119.9899 120.1539 119.8562 110.8617 109.6375 108.9858 110.4647 107.3957 109.447 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 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 D35 D36 18 18 7 7 8 8 6 6 8 8 6 6 7 7 3 3 5 5 5 5 13 13 4 4 4 5 5 5 1 1 6 6 2 2 7 7 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 5 9 3 9 3 9 10 13 10 13 4 12 4 12 1 11 1 11 2 11 2 11 15 16 17 15 16 17 10 14 10 14 9 14 9 14 9.3076 -170.7148 179.9637 -0.0141 0.0601 -179.9177 0.0099 -179.0332 179.9156 0.8725 29.8748 -150.0857 -150.0298 30.0096 0.088 -179.9684 -179.9346 0.009 -179.9647 -0.0007 -0.9107 179.0533 -146.6627 91.1121 -28.663 33.299 -88.9262 151.2987 179.9457 -0.0578 0.0003 179.9968 179.9596 -0.037 -0.0044 179.999 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|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 92 108 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= 3403 NPrTT= 16893 LenC2= 3315 LenP2D= 11889. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 134 RedAO= T EigKep= 4.59D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.01186 0.01929 0.02068 0.02144 0.02154 0.02154 0.02156 0.02158 0.02200 0.02491 0.03137 0.06736 0.07059 0.11231 0.13908 0.14439 0.15392 0.15968 0.15985 0.16031 0.16203 0.18405 0.20871 0.23420 0.23707 0.24801 0.25000 0.25030 0.25365 0.27923 0.29893 0.34016 0.34242 0.34370 0.35009 0.35092 0.36357 0.37093 0.42043 0.42605 0.45865 0.46474 0.46606 0.47708 0.63011 0.80452 0.88743 RFO step: Lambda=-1.79101568D-06. 1 2 3 0.00131638 0.00000149 0.00000000 0.00000166 0.00000132 0.00000132 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 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 D35 D36 4.03313 4.06369 2.57632 1.97464 2.44109 2.73202 2.69187 2.78955 2.69358 2.64447 2.06487 2.86129 2.65591 2.68690 2.06521 2.08897 2.08880 2.07856 1.86728 2.08951 2.06959 2.12409 2.12113 2.08894 2.07312 2.09521 2.08736 2.10061 2.08856 2.07782 2.11681 2.07648 2.09850 2.10820 2.09351 2.08064 2.10903 2.09130 2.09162 2.10027 1.93902 1.94080 1.90059 1.87549 1.90415 1.90317 0.00048 3.14092 3.14078 0.00032 0.00065 -3.13981 0.00022 -3.14119 3.14030 -0.00111 0.00152 -3.14097 -3.13858 0.00212 -0.00079 -3.14124 3.13969 -0.00077 -3.14110 -0.00032 0.00030 3.14108 -2.10347 2.09161 -0.00588 1.03902 -1.04909 3.13661 -3.13977 0.00186 0.00067 -3.14088 3.14066 -0.00097 -0.00012 3.14143 0.00006 0.00009 0.00000 -0.00073 -0.00023 -0.00023 0.00002 -0.00008 0.00000 0.00007 0.00001 -0.00001 0.00012 0.00004 -0.00002 0.00001 0.00008 -0.00005 -0.00019 0.00003 -0.00022 0.00018 -0.00022 0.00014 0.00009 -0.00004 0.00003 0.00001 -0.00009 0.00019 -0.00010 0.00003 0.00002 -0.00005 -0.00001 0.00000 0.00001 -0.00004 0.00003 0.00001 0.00018 -0.00013 0.00002 -0.00004 -0.00006 0.00004 -0.00010 -0.00010 -0.00002 -0.00002 -0.00005 -0.00004 0.00001 -0.00002 0.00004 0.00001 -0.00010 -0.00006 -0.00012 -0.00008 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00004 0.00000 0.00002 0.00005 -0.00004 -0.00001 0.00001 0.00003 0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00029 -0.00017 0.00018 -0.00066 -0.00034 -0.00012 -0.00015 0.00045 -0.00007 -0.00017 -0.00004 -0.00019 -0.00013 -0.00018 -0.00003 -0.00012 -0.00009 0.00010 -0.00033 -0.00006 -0.00024 0.00030 0.00009 -0.00014 0.00005 -0.00008 0.00002 0.00005 -0.00009 0.00001 0.00008 0.00001 -0.00005 0.00004 -0.00017 -0.00006 0.00023 -0.00019 0.00003 0.00016 -0.00028 0.00008 0.00008 0.00028 0.00018 -0.00036 -0.00049 0.00010 -0.00001 -0.00060 -0.00006 -0.00065 0.00012 0.00029 0.00017 0.00035 -0.00075 -0.00017 -0.00081 -0.00023 0.00050 0.00015 0.00107 0.00073 0.00059 0.00024 0.00041 0.00006 -0.00339 -0.00359 -0.00326 -0.00396 -0.00417 -0.00384 -0.00073 -0.00039 -0.00038 -0.00004 -0.00045 -0.00080 -0.00011 -0.00046 0.00042 0.00066 0.00026 -0.00152 -0.00048 -0.00031 0.00000 -0.00007 0.00002 0.00018 0.00003 0.00003 0.00031 0.00001 -0.00006 0.00012 0.00012 -0.00018 0.00045 0.00003 0.00004 -0.00007 -0.00005 -0.00008 0.00013 -0.00002 0.00007 -0.00005 -0.00001 0.00086 -0.00085 0.00008 -0.00002 -0.00007 -0.00007 0.00005 0.00002 -0.00009 0.00011 -0.00001 0.00068 -0.00058 0.00024 -0.00034 -0.00034 0.00033 0.00031 0.00075 0.00082 0.00038 0.00033 -0.00011 -0.00032 -0.00107 0.00019 -0.00056 -0.00162 -0.00176 -0.00212 -0.00226 -0.00129 -0.00079 -0.00086 -0.00036 -0.00067 0.00022 0.00009 0.00098 0.00417 0.00453 0.00433 0.00431 0.00467 0.00447 0.00077 0.00066 0.00026 0.00015 0.00069 0.00080 -0.00019 -0.00008 0.00013 0.00049 0.00044 -0.00218 -0.00082 -0.00043 -0.00015 0.00038 -0.00005 0.00001 -0.00001 -0.00015 0.00018 -0.00017 -0.00009 0.00000 0.00003 -0.00007 0.00012 -0.00003 -0.00020 0.00023 0.00004 -0.00022 0.00018 -0.00010 0.00009 0.00000 -0.00010 0.00087 -0.00077 0.00010 -0.00007 -0.00003 -0.00024 -0.00001 0.00025 -0.00028 0.00013 0.00015 0.00041 -0.00050 0.00033 -0.00007 -0.00015 -0.00003 -0.00018 0.00085 0.00081 -0.00021 0.00027 -0.00076 -0.00020 -0.00078 0.00037 -0.00022 -0.00237 -0.00194 -0.00293 -0.00249 -0.00079 -0.00063 0.00021 0.00037 -0.00008 0.00046 0.00050 0.00104 0.00079 0.00093 0.00106 0.00035 0.00050 0.00063 0.00004 0.00027 -0.00012 0.00011 0.00024 0.00000 -0.00030 -0.00053 4.03326 4.06419 2.57676 1.97246 2.44028 2.73158 2.69172 2.78994 2.69353 2.64447 2.06486 2.86113 2.65609 2.68673 2.06512 2.08897 2.08882 2.07848 1.86741 2.08948 2.06939 2.12431 2.12117 2.08871 2.07330 2.09512 2.08745 2.10062 2.08846 2.07869 2.11604 2.07658 2.09843 2.10817 2.09327 2.08064 2.10928 2.09102 2.09175 2.10041 1.93943 1.94030 1.90092 1.87542 1.90400 1.90315 0.00030 -3.14141 3.14159 0.00010 0.00091 -3.14057 0.00002 3.14122 3.14066 -0.00132 -0.00085 3.14028 -3.14151 -0.00038 -0.00158 3.14131 3.13990 -0.00039 -3.14118 0.00013 0.00080 -3.14106 -2.10268 2.09254 -0.00481 1.03937 -1.04859 3.13724 -3.13973 0.00214 0.00055 -3.14077 3.14090 -0.00097 -0.00042 3.14090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000727 0.000114 0.006663 0.001316 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.841993e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 4 5 5 5 6 7 7 8 9 10 11 12 12 12 9 10 6 18 8 6 7 8 9 10 13 12 11 11 14 15 16 17 2.1342 2.1504 1.3633 1.0449 1.2918 1.4457 1.4245 1.4762 1.4254 1.3994 1.0927 1.5141 1.4054 1.4218 1.0929 1.1054 1.1053 1.0999 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 6 6 6 7 3 3 5 5 5 10 4 4 5 1 1 6 2 2 7 9 9 10 8 8 8 15 15 16 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 18 7 8 8 5 9 9 10 13 13 5 12 12 6 11 11 7 11 11 10 14 14 15 16 17 16 17 17 106.9875 119.7198 118.5789 121.7012 121.5316 119.6873 118.7811 120.0469 119.5968 120.3563 119.6656 119.0501 121.2843 118.9736 120.2354 120.7909 119.9494 119.2121 120.8385 119.8228 119.8408 120.3364 111.0977 111.1999 108.8957 107.4576 109.0998 109.0438 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-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|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D34 D35 18 18 7 7 8 8 6 6 8 8 6 6 7 7 3 3 5 5 5 5 13 13 4 4 4 5 5 5 1 1 6 6 2 2 7 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 5 9 3 9 3 9 10 13 10 13 4 12 4 12 1 11 1 11 2 11 2 11 15 16 17 15 16 17 10 14 10 14 9 14 9 0.0273 -180.0383 179.9532 0.0183 0.0372 -179.8977 0.0124 180.0233 179.9258 -0.0634 0.0869 180.0355 -179.8274 0.1212 -0.0451 180.02 179.891 -0.0439 -179.9719 -0.0185 0.0172 -180.0294 -120.5199 119.8404 -0.3368 59.5312 -60.1085 179.7142 -179.8955 0.1068 0.0386 -179.9591 179.9468 -0.0555 -0.0069 -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|-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 = 0.0|-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 0 381.89333999999985 AuxInfo=1/0/N:12,7,11,8,10,5,9,6,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18IIOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;;s3s5;s5;s4s5;s1s6;s2s7;s9s10;s8;s7;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;; 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.03536 0.96568 0.98116 0.79377 1.05893 0.67914 0.40217 0.83934 0.03292 0.01105 0.02816 1.03515 0.96882 0.96551 0.81672 1.06366 0.66050 0.43005 0.84773 0.02771 0.01617 0.02678 1.13221 0.85951 0.94570 0.88182 1.06617 1.14516 1.27922 0.21508 0.35901 0.49401 1.13248 0.85921 0.96944 0.88030 1.26126 1.13057 0.99649 0.36932 0.30421 0.33790 1.17419 0.81388 0.75351 0.37687 0.91273 0.92277 0.84340 -0.03922 -0.19046 0.25147 1.17436 0.81382 0.77600 0.27582 0.91612 0.84255 0.81002 -0.10596 -0.02500 0.15324 1.17434 0.81392 0.75467 0.53796 0.91938 0.94978 0.76346 -0.04299 0.13054 0.21029 1.17459 0.81377 0.79270 0.33816 0.91796 0.85267 0.70944 0.08538 0.06494 0.13122 1.17439 0.81396 0.73451 0.73769 0.89939 0.84677 0.84051 0.08707 0.11712 0.30197 1.17440 0.81399 0.73831 0.69475 0.90363 0.84492 0.83394 0.08631 0.05255 0.29380 1.17439 0.81397 0.76181 0.48973 0.96591 0.89773 0.75851 0.21575 -0.16908 0.17794 1.17416 0.81426 0.72905 0.70595 0.93418 0.89896 0.92115 0.22277 0.16734 0.19766 0.51706 0.21684 0.51358 0.20685 0.51079 0.24482 0.50722 0.24027 0.50686 0.22627 0.47605 0.14339 -0.4126 -2.8393 1.4707 3.2241 -96.3410 -98.1852 -101.0421 6.3107 -4.6347 1.4518 2.1818 0.3375 -2.5193 6.3107 -4.6347 1.4518 -179.3935 0.5669 -3.7701 -60.0737 -4.5386 13.3191 -74.1636 4.3058 -0.8207 -2.8801 -2697.0426 -2683.0492 -175.1700 65.1139 -35.5536 42.0305 -13.7786 9.9555 -31.3235 -810.8901 -494.5077 -515.8579 4.1154 3.5173 13.2187 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 381.89333999999985 AuxInfo=1/0/N:12,7,11,8,10,5,9,6,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18IIOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;;s3s5;s5;s4s5;s1s6;s2s7;s9s10;s8;s7;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.149770 0.000000 3.207932 6.355603 0.000000 5.635313 6.787436 2.508724 0.000000 4.447398 4.442861 2.451594 2.394848 0.000000 3.087709 4.992532 1.363331 2.810952 1.445720 0.000000 4.972453 3.096328 3.736775 3.694894 1.424475 2.482169 0.000000 5.589379 5.620035 2.867997 1.291770 1.476168 2.512165 2.533409 0.000000 2.134241 4.431423 2.411484 4.235205 2.471060 1.425383 2.838214 3.812504 0.000000 4.430505 2.150415 4.205447 4.840914 2.446150 2.842235 1.399392 3.808206 2.446333 0.000000 3.090493 3.103285 3.697702 5.066736 2.841532 2.461300 2.453546 4.317406 1.405446 1.421847 0.000000 6.995675 5.794470 4.382125 2.420894 2.606333 3.911267 3.012098 1.514129 5.077074 4.411488 5.282198 0.000000 6.065133 3.162082 4.626770 4.039179 2.181873 3.471601 1.092681 2.756868 3.930894 2.167436 3.444780 2.636159 0.000000 3.153889 3.164218 4.576427 6.136006 3.934387 3.449055 3.441288 5.410262 2.167531 2.187614 1.092863 6.348830 4.344879 0.000000 7.280133 5.482897 4.889735 3.157494 2.917279 4.270220 2.992090 2.172452 5.295145 4.326767 5.324046 1.105434 2.431204 6.344690 0.000000 7.283798 5.490082 4.892159 3.154763 2.922708 4.274720 2.999440 2.173664 5.300430 4.334103 5.330608 1.105343 2.438911 6.351440 1.782385 0.000000 7.724695 6.891194 4.851023 2.499164 3.500456 4.652418 4.088188 2.140351 5.931600 5.485272 6.279522 1.099925 3.730242 7.360416 1.796534 1.795835 0.000000 4.252848 6.751700 1.044937 1.559166 2.435850 1.944991 3.853035 2.267453 3.262755 4.629963 4.406291 3.730071 4.557758 5.377934 4.338493 4.339647 4.020506 0.000000 0.4116529 0.1922695 0.1311660 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= 133 133 133 133 133 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 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= 3403 NPrTT= 16893 LenC2= 3313 LenP2D= 11838. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 134 RedAO= T EigKep= 5.23D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -480.958747293237 -480.947062615310 0.011684677926 -481.090196879051 -0.143134263741 -481.115637983417 -0.025441104366 -481.144829058060 -0.029191074643 -481.146455197755 -0.001626139695 -481.146634280906 -0.000179083151 -481.146668680881 -0.000034399975 -481.146671123517 -0.000002442637 -481.146671674321 -0.000000550804 -481.146671693135 -0.000000018814 -481.146671695601 -0.000000002466 -481.146671696322 -0.000000000720 -481.146671696348 -0.000000000026 -481.146671696348 0.000000000000 -481.146671696 15 4.637328622457e+02 -2.325414078857e+03 7.743221923812e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214717. IVT= 74062 IEndB= 74062 NGot= 939524096 MDV= 898539500 LenX= 898539500 LenY= 898521103 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.62323263e-01 -1.11706685e+00 5.78620952e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 53 53 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.003837880 0.014144239 0.000715044 0.012767137 -0.019308677 -0.000848792 0.030468684 0.024647749 0.005685666 -0.024171589 0.034281757 -0.009128154 0.000291977 -0.021643636 0.003224191 -0.011493250 0.019601027 -0.002631815 0.006200388 -0.014979327 0.002148339 -0.008757326 -0.030013746 0.009774973 0.009255908 0.003360568 -0.000027276 -0.008623868 -0.000543095 -0.001428262 0.011962294 0.002368916 -0.000040124 0.007011596 0.005203585 0.004155035 -0.003093436 -0.002864656 0.000557650 0.003225524 0.001441129 0.000151400 0.004128131 -0.006527189 0.002512401 -0.001978864 -0.008009267 -0.003387489 -0.005560590 0.001552212 -0.003195223 -0.025470596 -0.002711590 -0.008237563 0.034281757 0.012068463 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -481.172162320828 -481.172187666854 -0.000025346026 -481.172172059357 0.000015607497 -481.172196726500 -0.000024667144 -481.172197511454 -0.000000784954 -481.172197561119 -0.000000049665 -481.172197572129 -0.000000011009 -481.172197572803 -0.000000000674 -481.172197572930 -0.000000000127 -481.172197572942 -0.000000000013 -481.172197573 10 4.630263056584e+02 -2.308092070864e+03 7.661075617329e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214717. IVT= 74062 IEndB= 74062 NGot= 939524096 MDV= 898539500 LenX= 898539500 LenY= 898521103 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= 9045 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 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 V V V V V V V V -18.800594 -18.794399 -10.026789 -10.010060 -9.977416 -9.975345 -9.955232 -9.954399 -9.951594 -9.925105 -1.004666 -0.971732 -0.821587 -0.746210 -0.726942 -0.695677 -0.651437 -0.644822 -0.616654 -0.556252 -0.541492 -0.492500 -0.474431 -0.459357 -0.429477 -0.425603 -0.401105 -0.399323 -0.392996 -0.374779 -0.352764 -0.348073 -0.345292 -0.334114 -0.321337 -0.285373 -0.264504 -0.252827 -0.245212 -0.237416 -0.235419 -0.214092 -0.126871 -0.093628 -0.065267 -0.064306 -0.039922 0.022253 0.033314 0.036982 0.043948 0.050003 0.052885 0.078454 0.080125 0.090383 0.112178 0.121228 0.128200 0.140896 0.152677 0.177570 0.181497 0.199198 0.216785 0.226586 0.229059 0.243671 0.256651 0.266084 0.299193 0.303177 0.313955 0.328253 0.332297 0.348386 0.359716 0.369719 0.376653 0.381033 0.389247 0.399301 0.402984 0.428325 0.442286 0.451656 0.469969 0.476000 0.482909 0.512402 0.539794 0.586143 0.589145 0.617980 0.637540 0.702506 0.704249 0.722054 0.743660 0.746553 0.753736 0.776568 0.844992 0.896726 0.916317 0.941279 0.966962 0.977387 1.003584 1.022888 1.035735 1.052613 1.058484 1.091295 1.135316 1.161345 1.196487 1.225824 1.287056 1.368156 1.617833 1.746887 12.646338 13.469857 22.237173 22.467535 22.515059 22.563415 22.593383 22.641939 22.653916 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2.790620 2.476992 2.942928 2.665036 2.522850 2.617206 2.414040 2.637597 2.658195 2.618449 2.347682 2.274843 2.683875 2.784511 5.224104 5.155457 2.830171 2.925194 57.391232 57.390349 57.354181 57.400054 57.389558 57.381929 57.384710 57.380907 105.843882 105.845646 4.630263056584D+02 PT1218.400S 2017-06-12T14:32:17.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 I I O O C C C C C C C C H H H H H H 0.172312 0.141195 -0.377882 -0.241174 0.180859 0.369034 -0.211347 0.119165 -0.553399 -0.436611 -0.086665 -0.765493 0.266098 0.279575 0.244390 0.252509 0.266870 0.380565 0.00000 -9.97535 -9.95523 -9.95440 -9.95159 -9.92511 -1.00467 -0.97173 -0.82159 -0.74621 -0.72694 -0.69568 -0.65144 -0.64482 -0.61665 -0.55625 -0.54149 -0.49250 -0.47443 -0.45936 -0.42948 -0.42560 -0.40111 -0.39932 -0.39300 -0.37478 -0.35276 -0.34807 -0.34529 -0.33411 -0.32134 -0.28537 -0.26450 -0.25283 -0.24521 -0.23742 -0.23542 -0.21409 -0.12687 -0.09363 -0.06527 -0.06431 -0.03992 0.02225 0.03331 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.03623 0.96131 0.99400 0.77203 1.05675 0.70394 0.39560 0.84146 0.03314 0.01058 0.02851 1.03683 0.96365 0.95562 0.80955 1.06425 0.66835 0.45357 0.85649 0.02728 0.01609 0.02802 1.13231 0.85938 0.95047 0.90047 1.09831 1.12004 1.23411 0.25498 0.33745 0.48870 1.13250 0.85922 0.96473 0.89940 1.25486 1.11004 1.01296 0.41681 0.26140 0.39989 1.17427 0.81398 0.74695 0.44902 0.89242 0.89929 0.84301 -0.02969 -0.22022 0.26492 1.17445 0.81386 0.77540 0.32146 0.90773 0.83815 0.78120 -0.09268 -0.02631 0.16121 1.17437 0.81394 0.75387 0.56499 0.91378 0.94191 0.75930 -0.03683 0.12296 0.21671 1.17466 0.81382 0.79429 0.32757 0.90756 0.87822 0.66071 0.04730 -0.00240 0.16741 1.17448 0.81397 0.73626 0.74166 0.88480 0.82967 0.82939 0.09160 0.13350 0.29752 1.17449 0.81400 0.73927 0.69759 0.88780 0.81788 0.83038 0.06500 0.08005 0.28484 1.17444 0.81401 0.76296 0.51179 0.96225 0.88708 0.74972 0.20443 -0.14773 0.18704 1.17417 0.81428 0.72608 0.72544 0.93280 0.88685 0.92795 0.23688 0.16014 0.19754 0.51411 0.22262 0.51043 0.21373 0.50310 0.24801 0.50305 0.24758 0.50436 0.22508 0.43412 0.17767 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 I I O O C C C C C C C C H H H H H H 0.166444 0.120285 -0.376233 -0.311815 0.166050 0.345539 -0.224995 0.230850 -0.532837 -0.391293 -0.105996 -0.782136 0.263267 0.275836 0.248889 0.249371 0.270563 0.388212 0.00000 -2.42096924e-01 -1.31721496e+00 7.30024642e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6153 -3.3480 0.1856 3.4092 -96.3642 -98.8048 -101.1370 8.1182 -0.7634 -0.9554 2.4045 -0.0361 -2.3683 8.1182 -0.7634 -0.9554 -188.1513 -5.7702 -5.5674 -61.2590 -13.3179 -4.2035 -77.7158 2.5671 -2.4227 1.0959 -2767.2549 -2819.3893 -165.0630 102.1833 76.3111 68.4401 43.5588 82.7377 55.2395 -852.1755 -505.7006 -538.1657 8.7209 17.9770 21.9504 0 -481.1721976 7.739E-9 1.736E-4 1.7876556,-0.0268514,-1.7608043,6.0356546,-0.567578,-0.7102817 C01 [X(C8H6I2O2)] -0.2420969 -1.317215 0.0730025 @ 0.000036588 0.000037632 -0.000032368 0.000038953 -0.000091908 0.000012240 -0.000763221 -0.000128476 0.000160468 0.000234087 -0.000116538 0.000127426 -0.000026809 0.000065832 -0.000021179 -0.000025680 -0.000196424 -0.000065503 -0.000047717 -0.000018649 0.000027374 -0.000251301 0.000320813 -0.000154773 -0.000081106 0.000060127 0.000037265 -0.000021229 0.000078611 -0.000054279 0.000119420 -0.000079115 0.000017323 0.000028394 0.000101142 0.000148782 0.000002391 -0.000012137 0.000031655 -0.000015717 -0.000022036 -0.000002364 -0.000065645 -0.000079543 -0.000019578 0.000068824 -0.000006704 -0.000064938 0.000044011 -0.000010566 0.000013613 0.000725756 0.000097938 -0.000161164 381.89333999999985 AuxInfo=1/0/N:12,7,11,8,10,5,9,6,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18IIOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;;s3s5;s5;s4s5;s1s6;s2s7;s9s10;s8;s7;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000081611 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H6I2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 381.89333999999985 0 1 AuxInfo=1/0/N:12,7,11,8,10,5,9,6,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18IIOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;;s3s5;s5;s4s5;s1s6;s2s7;s9s10;s8;s7;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25967.inp" -scrdir="/scratch/" chk=000081611-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 000081611 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 127 127 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 126.9004000 126.9004000 15.9949146 15.9949146 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 5 5 0 0 0 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 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| 0.000801 0.000190 0.009294 0.003055 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.881892e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 597.7859954689 134 302 134 42 42 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 0 381.89333999999985 AuxInfo=1/0/N:12,7,11,8,10,5,9,6,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18IIOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;;s3s5;s5;s4s5;s1s6;s2s7;s9s10;s8;s7;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.149769 0.000000 3.207933 6.355603 0.000000 5.635314 6.787436 2.508724 0.000000 4.447398 4.442861 2.451594 2.394849 0.000000 3.087709 4.992532 1.363331 2.810952 1.445719 0.000000 4.972454 3.096328 3.736776 3.694895 1.424476 2.482169 0.000000 5.589379 5.620036 2.867997 1.291770 1.476168 2.512165 2.533410 0.000000 2.134241 4.431423 2.411484 4.235206 2.471060 1.425384 2.838215 3.812504 0.000000 4.430505 2.150414 4.205447 4.840915 2.446150 2.842236 1.399392 3.808206 2.446333 0.000000 3.090493 3.103285 3.697702 5.066736 2.841532 2.461300 2.453546 4.317406 1.405446 1.421847 0.000000 6.995675 5.794470 4.382124 2.420894 2.606333 3.911266 3.012097 1.514128 5.077074 4.411488 5.282197 0.000000 6.065133 3.162082 4.626771 4.039179 2.181873 3.471601 1.092681 2.756868 3.930894 2.167437 3.444780 2.636159 0.000000 3.153888 3.164217 4.576427 6.136006 3.934387 3.449055 3.441288 5.410262 2.167532 2.187614 1.092863 6.348830 4.344879 0.000000 7.280133 5.482897 4.889735 3.157494 2.917279 4.270220 2.992089 2.172452 5.295145 4.326767 5.324046 1.105434 2.431204 6.344690 0.000000 7.283798 5.490083 4.892159 3.154763 2.922709 4.274719 2.999440 2.173664 5.300430 4.334103 5.330608 1.105343 2.438911 6.351440 1.782385 0.000000 7.724695 6.891194 4.851022 2.499163 3.500456 4.652417 4.088188 2.140351 5.931599 5.485272 6.279521 1.099925 3.730242 7.360415 1.796534 1.795835 0.000000 4.252849 6.751700 1.044936 1.559167 2.435850 1.944991 3.853036 2.267453 3.262755 4.629964 4.406291 3.730071 4.557759 5.377934 4.338493 4.339647 4.020505 0.000000 C8H6I2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 381.89333999999985 AuxInfo=1/0/N:12,7,11,8,10,5,9,6,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18IIOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;;s3s5;s5;s4s5;s1s6;s2s7;s9s10;s8;s7;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;; 0.4116528 0.1922695 0.1311660 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= 3403 NPrTT= 16893 LenC2= 3313 LenP2D= 11838. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 134 RedAO= T EigKep= 5.23D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 134 134 134 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -481.003060537029 -480.980687414387 0.022373122642 -481.119685717246 -0.138998302858 -481.121924962724 -0.002239245478 -481.168980838507 -0.047055875783 -481.171891117013 -0.002910278507 -481.172265001652 -0.000373884639 -481.172306116017 -0.000041114366 -481.172314627498 -0.000008511481 -481.172315317394 -0.000000689896 -481.172315363451 -0.000000046057 -481.172315365471 -0.000000002020 -481.172315366401 -0.000000000931 -481.172315366463 -0.000000000062 -481.172315366455 0.000000000008 -481.172315366 15 4.630264454581e+02 -2.308092861560e+03 7.661081052669e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214933. IVT= 74278 IEndB= 74278 NGot= 939524096 MDV= 898539284 LenX= 898539284 LenY= 898520887 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523778 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=42146300. 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= 9045 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 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.78D-15 1.75D-09 XBig12= 5.11D+02 1.12D+01. AX will form 57 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.78D-15 1.75D-09 XBig12= 1.44D+02 2.22D+00. 54 vectors produced by pass 2 Test12= 6.78D-15 1.75D-09 XBig12= 8.78D-01 2.35D-01. 54 vectors produced by pass 3 Test12= 6.78D-15 1.75D-09 XBig12= 1.21D-03 4.96D-03. 47 vectors produced by pass 4 Test12= 6.78D-15 1.75D-09 XBig12= 2.74D-07 5.50D-05. 12 vectors produced by pass 5 Test12= 6.78D-15 1.75D-09 XBig12= 4.51D-11 1.51D-06. 2 vectors produced by pass 6 Test12= 6.78D-15 1.75D-09 XBig12= 7.65D-15 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 280 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.828 1.325 177.425 0.006 0.013 47.735 409.074 -14.714 339.616 -0.021 0.082 70.117 (Enter /mnt/data/applications/G09/g09/l716.exe) PT684.800S 2017-06-13T07:25:50.000+02:00 -18.80059 -18.79439 -10.02678 -10.01005 -9.97741 -9.97533 -9.95523 -9.95439 -9.95159 -9.92510 -1.00466 -0.97172 -0.82158 -0.74621 -0.72693 -0.69567 -0.65143 -0.64481 -0.61665 -0.55625 -0.54148 -0.49249 -0.47443 -0.45935 -0.42947 -0.42560 -0.40110 -0.39931 -0.39299 -0.37477 -0.35276 -0.34806 -0.34528 -0.33411 -0.32133 -0.28537 -0.26449 -0.25289 -0.24520 -0.23738 -0.23541 -0.21408 -0.12686 -0.09361 -0.06526 -0.06430 -0.03992 0.02225 0.03329 0.03697 0.04392 0.05000 0.05289 0.07846 0.08013 0.09038 0.11217 0.12123 0.12820 0.14090 0.15269 0.17758 0.18150 0.19920 0.21679 0.22659 0.22906 0.24366 0.25664 0.26613 0.29923 0.30319 0.31395 0.32826 0.33231 0.34838 0.35973 0.36973 0.37666 0.38104 0.38923 0.39928 0.40300 0.42836 0.44222 0.45165 0.46994 0.47603 0.48290 0.51240 0.53979 0.58618 0.58913 0.61798 0.63750 0.70251 0.70425 0.72207 0.74355 0.74658 0.75374 0.77659 0.84500 0.89673 0.91634 0.94129 0.96697 0.97739 1.00362 1.02289 1.03574 1.05253 1.05849 1.09129 1.13529 1.16132 1.19650 1.22584 1.28705 1.36818 1.61784 1.74687 12.64641 13.46992 22.23718 22.46754 22.51507 22.56342 22.59339 22.64194 22.65392 22.74645 41.50147 41.53076 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 I I O O C C C C C C C C H H H H H H 0.166556 0.120304 -0.376221 -0.311845 0.165761 0.345599 -0.225014 0.231103 -0.532897 -0.391353 -0.105985 -0.782177 0.263280 0.275826 0.248908 0.249383 0.270565 0.388208 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 I I O O C C C C C C C C 0.166556 0.120304 0.011987 -0.311845 0.165761 0.345599 0.038266 0.231103 -0.532897 -0.391353 0.169841 -0.013321 0.00000 1.28219156e+00 3.92627841e-01 -1.07172231e-03 2.08828238e+02 1.32513631e+00 1.77424958e+02 5.56893387e-03 1.33219652e-02 4.77353606e+01 -2.6050 0.0003 0.0003 0.0003 6.3245 9.8736 64.1882 87.7139 92.6855 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 64.1859 87.7080 92.6802 121.7306 142.0193 155.3839 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