Gaussian 09 GINC-KIMIK2097 CBGUSER 000145037 EM64L-G09RevD.01 21-Jul-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 136.1942 0 1 AuxInfo=1/0/N:5,7,6,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1/rA:12S1S1C3C3C3C3C3C3HHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s5;s6;s7;s8;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16972.inp" -scrdir="/scratch/" chk=000145037.chk nprocshared=8 mem=21GB #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 000145037 1 2 3 4 5 6 7 8 9 10 11 12 32 32 12 12 12 12 12 12 1 1 1 1 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 3 4 4 5 5 6 6 7 8 3 4 5 6 7 8 7 9 8 10 11 12 1.6874 1.6873 1.4858 1.4857 1.4857 1.4858 1.3356 1.0858 1.3357 1.0859 1.0858 1.0858 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 1 1 5 2 2 7 3 3 7 3 3 8 4 4 5 4 4 6 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 5 6 6 7 8 8 7 9 9 8 10 10 5 11 11 6 12 12 121.9882 121.9903 116.0215 121.9903 121.985 116.0247 121.9839 118.4672 119.5489 121.9945 118.4678 119.5377 121.9945 118.4606 119.5449 121.9807 118.4705 119.5489 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 1 1 6 6 1 1 5 5 2 2 8 8 2 2 7 7 3 3 9 9 3 3 10 10 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 7 7 7 7 8 8 8 8 7 9 7 9 8 10 8 10 5 11 5 11 6 12 6 12 4 11 4 11 4 12 4 12 -179.8538 0.1181 0.1131 -179.915 179.8538 -0.1121 -0.1131 179.921 179.89 -0.0901 -0.0929 179.927 -179.89 0.0901 0.0929 -179.927 -0.0107 179.9692 -179.9823 -0.0024 0.0107 -179.9692 179.9763 -0.0037 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 64 100 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 12 12 12 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= 2080 NPrTT= 10048 LenC2= 1944 LenP2D= 6844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 9.23D-04 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00954 0.00955 0.00955 0.01647 0.01647 0.01979 0.01981 0.02272 0.02308 0.16000 0.16000 0.16000 0.16061 0.17661 0.22000 0.22906 0.25000 0.25000 0.30765 0.32299 0.33069 0.33919 0.35296 0.35301 0.35305 0.35340 0.35594 0.37457 0.54287 0.60461 RFO step: Lambda=-2.75977015D-07. 1 2 0.00039989 0.00000023 0.00000022 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.25223 3.25223 2.75758 2.75758 2.75758 2.75758 2.61295 2.06891 2.61294 2.06891 2.06891 2.06891 2.11499 2.11499 2.05321 2.11499 2.11499 2.05321 2.11499 2.05402 2.11418 2.11498 2.05402 2.11418 2.11498 2.05402 2.11418 2.11499 2.05402 2.11418 -3.14157 0.00011 -0.00048 3.14120 3.14157 -0.00010 0.00048 -3.14120 -3.14158 -0.00005 0.00041 -3.14125 3.14158 0.00004 -0.00041 3.14124 0.00004 -3.14149 3.14154 0.00001 -0.00004 3.14150 -3.14154 -0.00001 0.00013 0.00013 0.00001 0.00001 0.00001 0.00001 -0.00027 -0.00005 -0.00027 -0.00005 -0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 0.00026 -0.00008 -0.00008 -0.00008 -0.00008 0.00002 -0.00006 0.00002 -0.00006 -0.00006 -0.00006 -0.00010 -0.00010 0.00021 -0.00010 -0.00010 0.00021 -0.00010 0.00011 -0.00001 -0.00010 0.00011 -0.00001 -0.00010 0.00011 -0.00001 -0.00010 0.00011 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 0.00015 0.00008 0.00007 0.00007 0.00008 -0.00044 -0.00010 -0.00044 -0.00010 -0.00010 -0.00010 0.00009 0.00009 -0.00019 0.00010 0.00009 -0.00019 0.00009 0.00000 -0.00009 0.00010 0.00000 -0.00010 0.00010 0.00000 -0.00010 0.00009 0.00000 -0.00009 -0.00066 -0.00081 0.00128 0.00113 0.00066 0.00081 -0.00128 -0.00114 0.00051 0.00060 -0.00113 -0.00104 -0.00051 -0.00059 0.00113 0.00105 -0.00008 -0.00017 0.00008 -0.00001 0.00008 0.00016 -0.00007 0.00001 0.00041 0.00041 0.00000 -0.00001 -0.00001 0.00000 -0.00042 -0.00016 -0.00042 -0.00015 -0.00016 -0.00016 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00012 -0.00011 -0.00001 0.00011 -0.00011 -0.00001 0.00011 -0.00011 -0.00001 0.00012 -0.00010 -0.00066 -0.00081 0.00126 0.00112 0.00066 0.00080 -0.00126 -0.00112 0.00051 0.00060 -0.00112 -0.00103 -0.00051 -0.00059 0.00112 0.00104 -0.00008 -0.00016 0.00007 -0.00001 0.00007 0.00016 -0.00007 0.00001 3.25264 3.25264 2.75758 2.75758 2.75758 2.75758 2.61253 2.06876 2.61253 2.06875 2.06875 2.06876 2.11498 2.11498 2.05323 2.11498 2.11498 2.05323 2.11498 2.05413 2.11407 2.11498 2.05413 2.11408 2.11498 2.05413 2.11407 2.11498 2.05413 2.11407 3.14095 -0.00070 0.00078 -3.14087 -3.14095 0.00070 -0.00078 3.14086 -3.14107 0.00055 -0.00071 3.14091 3.14106 -0.00055 0.00071 -3.14091 -0.00004 3.14153 -3.14157 0.00000 0.00004 -3.14153 3.14157 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000267 0.000059 0.001650 0.000400 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.547048e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 3 4 4 5 5 6 6 7 8 3 4 5 6 7 8 7 9 8 10 11 12 1.721 1.721 1.4592 1.4593 1.4592 1.4592 1.3827 1.0948 1.3827 1.0948 1.0948 1.0948 -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 = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-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 1 1 5 2 2 7 3 3 7 3 3 8 4 4 5 4 4 6 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 5 6 6 7 8 8 7 9 9 8 10 10 5 11 11 6 12 12 121.1798 121.1798 117.6403 121.1797 121.18 117.6403 121.18 117.6865 121.1335 121.1796 117.6866 121.1338 121.1797 117.6866 121.1337 121.1801 117.6864 121.1335 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 1 1 6 6 1 1 5 5 2 2 8 8 2 2 7 7 3 3 9 9 3 3 10 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 7 7 7 7 8 8 8 7 9 7 9 8 10 8 10 5 11 5 11 6 12 6 12 4 11 4 11 4 12 4 180.0011 0.0061 -0.0274 -180.0224 -180.0012 -0.0059 0.0273 180.0226 -179.9993 -0.0027 0.0232 180.0198 179.9992 0.0024 -0.0233 -180.0201 0.0022 180.0057 -180.003 0.0006 -0.002 -180.0054 180.0029 -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 0 136.1942 AuxInfo=1/0/N:5,7,6,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1/rA:12S1S1C3C3C3C3C3C3HHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s5;s6;s7;s8;/rC:;;;;;;;;;;;; 0.000000 6.284500 0.000000 1.687403 4.597101 0.000000 4.597201 1.687303 2.909800 0.000000 2.776918 4.013007 1.485810 2.468595 0.000000 2.776873 4.012975 1.485725 2.468544 2.520300 0.000000 4.013070 2.776783 2.468544 1.485725 1.335600 2.852233 0.000000 4.013197 2.776739 2.468681 1.485757 2.852457 1.335700 2.520300 0.000000 2.936201 4.872748 2.219121 3.453497 1.085782 3.506021 2.095972 3.937923 0.000000 2.936201 4.872748 2.219121 3.453497 3.506120 1.085869 3.937788 2.096016 4.409600 0.000000 4.872881 2.935993 3.453510 2.219010 2.095971 3.937747 1.085831 3.506021 2.406500 5.023438 0.000000 4.872926 2.936068 3.453574 2.219110 3.937923 2.096061 3.506037 1.085782 5.023526 2.406500 4.409500 0.000000 5.2742636 0.7123896 0.6276188 -9.94599 -9.94537 -9.94536 -7.68771 -7.68769 -5.70915 -5.70915 -5.70897 -5.70897 -5.69601 -5.69600 -0.82418 -0.75963 -0.73108 -0.69860 -0.59865 -0.57403 -0.55291 -0.45079 -0.44960 -0.42914 -0.42053 -0.37905 -0.35580 -0.33416 -0.33351 -0.31642 -0.28007 -0.24456 -0.20802 -0.20467 -0.17902 -0.07827 -0.06212 0.04307 0.05349 0.08272 0.08788 0.12560 0.12995 0.15373 0.17177 0.17432 0.20155 0.24377 0.28904 0.29305 0.29588 0.30318 0.30689 0.32877 0.32982 0.33635 0.34182 0.36714 0.38427 0.38786 0.40008 0.42434 0.45705 0.45971 0.47734 0.51767 0.54441 0.54822 0.55754 0.56552 0.64128 0.65631 0.65957 0.69345 0.76236 0.79440 0.89128 0.89822 0.92302 0.93603 0.97496 0.98239 1.13118 1.17547 1.28945 1.41753 5.07837 5.08411 5.12971 5.15742 5.16314 5.16768 7.31499 7.42857 22.26301 22.49054 22.51006 22.53990 22.66643 22.71983 191.54130 191.67285 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 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 -88.08603 -88.08603 -9.98783 -9.98780 -9.94602 -9.94599 -9.94537 -9.94536 -7.68771 -7.68769 -5.70915 -5.70915 -5.70897 -5.70897 -5.69601 -5.69600 -0.82418 -0.75963 -0.73108 -0.69860 -0.59865 -0.57403 -0.55291 -0.45079 -0.44960 -0.42914 -0.42053 -0.37905 -0.35580 -0.33416 -0.33351 -0.31642 -0.28007 -0.24456 -0.20802 -0.20467 -0.17902 -0.07827 -0.06212 0.04307 0.05349 0.08272 0.08788 0.12560 0.12995 0.15373 0.17177 0.17432 0.20155 0.24377 0.28904 0.29305 0.29588 0.30318 0.30689 0.32877 0.32982 0.33635 0.34182 0.36714 0.38427 0.38786 0.40008 0.42434 0.45705 0.45971 0.47734 0.51767 0.54441 0.54822 0.55754 0.56552 0.64128 0.65631 0.65957 0.69345 0.76236 0.79440 0.89128 0.89822 0.92302 0.93603 0.97496 0.98239 1.13118 1.17547 1.28945 1.41753 5.07837 5.08411 5.12971 5.15742 5.16314 5.16768 7.31499 7.42857 22.26301 22.49054 22.51006 22.53990 22.66643 22.71983 191.54130 191.67285 0.39145 0.06089 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08186 -0.08022 -0.00153 0.00024 -0.00001 0.00000 0.00000 0.00000 0.00570 0.01353 0.00000 0.01760 0.01759 0.00000 0.00909 0.01208 0.00004 0.00462 -0.00001 -0.00003 -0.00989 -0.00015 -0.00659 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00629 0.00003 -0.00893 -0.00037 0.00000 -0.00424 0.00000 -0.00722 -0.00002 0.00984 0.00001 0.00000 0.00044 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00506 0.00518 0.00000 -0.00017 -0.00737 -0.00001 -0.00422 -0.00002 0.01139 0.00818 0.00000 0.00000 0.00000 0.00184 -0.00001 0.00104 0.00000 0.00000 0.01150 -0.00001 0.01317 -0.01033 -0.00851 0.00000 -0.00283 0.00004 -0.01191 0.00000 -0.00536 0.00000 -0.00383 0.00000 0.00000 0.00000 0.00000 0.00280 0.00360 0.07687 -0.07678 -0.00104 0.00000 -0.00010 -0.00011 0.00000 -0.00002 -1.07524 1.07509 0.66278 0.10310 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.23099 -0.22635 -0.00436 0.00069 -0.00002 -0.00001 0.00000 0.00000 0.01697 0.04047 -0.00001 0.05273 0.05282 -0.00001 0.02739 0.03635 0.00013 0.01398 -0.00002 -0.00008 -0.02990 -0.00046 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-0.09019 0.08721 -0.36172 0.09030 0.68608 -1.02022 1.73160 0.39637 2.08848 -2.34115 2.61196 2.76682 0.00020 -0.00012 -0.10327 -0.03670 -0.11025 -0.09541 -0.19890 -0.18734 -0.04176 0.13486 0.11987 -0.03340 -0.00299 0.05533 -0.04096 -0.03547 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74107 1.22731 0.97809 1.00860 1.07918 0.90368 1.79235 1.81300 1.78966 0.21225 0.20883 0.21409 0.61676 0.88528 0.55793 0.29435 0.96251 0.59569 0.74107 1.22731 0.97809 1.00860 1.07917 0.90369 1.79236 1.81300 1.78966 0.21225 0.20883 0.21409 0.61680 0.88529 0.55792 0.29431 0.96249 0.59566 1.17458 0.81397 0.76306 0.69532 0.92652 0.91467 0.68633 -0.00308 0.14436 0.27480 1.17458 0.81397 0.76307 0.69527 0.92655 0.91469 0.68636 -0.00312 0.14436 0.27480 1.17445 0.81397 0.76493 0.50089 0.94353 0.92741 0.73201 -0.04504 0.11694 0.20874 1.17445 0.81397 0.76492 0.50091 0.94351 0.92740 0.73199 -0.04507 0.11687 0.20876 1.17445 0.81397 0.76492 0.50085 0.94354 0.92741 0.73202 -0.04507 0.11691 0.20874 1.17445 0.81397 0.76493 0.50091 0.94351 0.92741 0.73198 -0.04499 0.11695 0.20875 0.51472 0.21190 0.51468 0.21199 0.51470 0.21195 0.51471 0.21189 -0.0003 -0.0001 -0.0072 0.0072 -73.5373 -53.9281 -61.6089 0.0008 -0.0011 -0.0002 -10.5125 9.0967 1.4159 0.0008 -0.0011 -0.0002 -0.0030 -0.0008 -0.1048 -0.0018 -0.0001 -0.0961 -0.0014 0.0004 -0.0735 -0.0003 -1928.0081 -289.2339 -71.2599 0.0004 -0.0183 0.0018 -0.0009 -0.0119 0.0004 -373.5728 -306.1301 -75.1005 -0.0003 -0.0094 -0.0011 0 0 0 0 0 0 0 0 0 0 0 0 136.1942 AuxInfo=1/0/N:5,7,6,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1/rA:12S1S1C3C3C3C3C3C3HHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s5;s6;s7;s8;/rC:;;;;;;;;;;;; 0.000000 6.335704 0.000000 1.721006 4.614699 0.000000 4.614699 1.721005 2.893693 0.000000 2.773387 4.056121 1.459248 2.475994 0.000000 2.773388 4.056123 1.459250 2.475996 2.496911 0.000000 4.056123 2.773386 2.475996 1.459250 1.382712 2.854203 0.000000 4.056120 2.773388 2.475992 1.459248 2.854195 1.382710 2.496910 0.000000 2.902847 4.935562 2.193775 3.477040 1.094821 3.480380 2.162388 3.948456 0.000000 2.902851 4.935563 2.193777 3.477041 3.480379 1.094820 3.948462 2.162387 4.371164 0.000000 4.935563 2.902849 3.477042 2.193777 2.162389 3.948462 1.094820 3.480379 2.514835 5.042964 0.000000 4.935561 2.902850 3.477039 2.193775 3.948456 2.162386 3.480379 1.094821 5.042960 2.514832 4.371164 0.000000 5.3722942 0.7006938 0.6198486 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= 100 100 100 100 100 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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= 2080 NPrTT= 10048 LenC2= 1940 LenP2D= 6824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 9.81D-04 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 100 100 100 100 100 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1026.53000066600 -1026.56817706385 -0.038176397851 -1026.59450560588 -0.026328542031 -1026.61105232829 -0.016546722410 -1026.64468969676 -0.033637368462 -1026.64484497554 -0.000155278785 -1026.64482520628 0.000019769256 -1026.64486155859 -0.000036352306 -1026.64486239857 -0.000000839979 -1026.64494344749 -0.000081048924 -1026.64494373019 -0.000000282695 -1026.64494364522 0.000000084972 -1026.64494374370 -0.000000098477 -1026.64494374367 0.000000000024 -1026.64494376732 -0.000000023653 -1026.64494376732 0.000000000003 -1026.64494376747 -0.000000000152 -1026.64494376749 -0.000000000013 -1026.64494376748 0.000000000005 -1026.64494377 19 1.023539676611e+03 -3.280858368034e+03 8.039043718893e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15888682. IVT= 52478 IEndB= 52478 NGot= 2818572288 MDV= 2803611281 LenX= 2803611281 LenY= 2803600024 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.12852148e-04 -4.41220922e-05 -2.82676768e-03 1 2 3 4 5 6 7 8 9 10 11 12 16 16 6 6 6 6 6 6 1 1 1 1 0.013746238 -0.000001448 0.000004693 -0.013818641 0.000006296 0.000009260 -0.025074411 0.000033791 -0.000060489 0.025106600 -0.000033597 -0.000055876 0.047609808 -0.015166646 0.000017579 0.047516341 0.015045226 0.000025296 -0.047614222 -0.015076523 0.000020190 -0.047470199 0.015164834 0.000018272 0.007179502 0.003505000 0.000007706 0.007158877 -0.003452194 0.000003553 -0.007162397 0.003479600 0.000004414 -0.007177495 -0.003504339 0.000005401 0.047614222 0.018144393 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1026.65184058039 -1026.65187062001 -0.000030039614 -1026.65186919497 0.000001425040 -1026.65187382841 -0.000004633446 -1026.65187423990 -0.000000411487 -1026.65187427494 -0.000000035035 -1026.65187426505 0.000000009881 -1026.65187427675 -0.000000011694 -1026.65187427677 -0.000000000017 -1026.65187427677 0.000000000000 -1026.65187428 10 1.023318524833e+03 -3.276578024557e+03 8.018797049724e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15888682. IVT= 52478 IEndB= 52478 NGot= 2818572288 MDV= 2803611281 LenX= 2803611281 LenY= 2803600024 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74109 1.22729 0.97833 1.00854 1.08131 0.90355 1.79161 1.81304 1.78955 0.21238 0.20894 0.21426 0.60712 0.88419 0.55346 0.30486 0.97273 0.60019 0.74109 1.22729 0.97833 1.00854 1.08131 0.90355 1.79161 1.81304 1.78955 0.21238 0.20894 0.21426 0.60712 0.88419 0.55346 0.30486 0.97273 0.60019 1.17455 0.81399 0.76086 0.67937 0.91877 0.92364 0.69410 0.00201 0.10358 0.27523 1.17455 0.81399 0.76086 0.67937 0.91877 0.92364 0.69410 0.00201 0.10359 0.27523 1.17448 0.81400 0.76456 0.51820 0.93063 0.92913 0.72410 -0.03159 0.11641 0.21250 1.17448 0.81400 0.76456 0.51820 0.93063 0.92913 0.72410 -0.03159 0.11641 0.21250 1.17448 0.81400 0.76456 0.51821 0.93063 0.92913 0.72410 -0.03158 0.11641 0.21250 1.17448 0.81400 0.76456 0.51820 0.93063 0.92913 0.72410 -0.03159 0.11641 0.21250 0.51014 0.21815 0.51014 0.21815 0.51014 0.21815 0.51014 0.21815 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 S S C C C C C C H H H H 0.107547 0.107547 -0.346118 -0.346119 -0.152426 -0.152429 -0.152429 -0.152425 0.271713 0.271714 0.271713 0.271712 0.00000 2.19285972e-08 -6.37739741e-07 3.76929213e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0010 0.0010 -73.5321 -54.2348 -61.8518 -0.0001 0.0004 -0.0001 -10.3258 8.9714 1.3544 -0.0001 0.0004 -0.0001 0.0037 0.0013 0.1376 0.0009 0.0006 0.0609 0.0010 0.0005 0.0456 0.0000 -1961.7485 -288.1062 -71.8495 -0.0021 0.0278 -0.0022 0.0004 0.0225 0.0012 -376.6978 -311.9003 -74.6909 0.0005 0.0080 -0.0006 0 -1026.6518743 5.006E-9 8.966E-5 -7.6770117,6.6700213,1.0069904,-0.0000588,0.0002985,-0.0000567 C01 [X(C6H4S2)] 0. -0.0000006 0.0003769 @ 0.000128059 -0.000000028 -0.000009830 -0.000128173 -0.000000253 -0.000007413 -0.000129087 -0.000000839 0.000049837 0.000129278 0.000001466 0.000037064 -0.000222556 0.000046665 -0.000020306 -0.000221543 -0.000043650 -0.000020051 0.000222945 0.000044199 -0.000014622 0.000220942 -0.000047386 -0.000014427 -0.000043624 -0.000035613 -0.000000629 -0.000043238 0.000034826 -0.000000703 0.000043386 -0.000035132 0.000000637 0.000043611 0.000035746 0.000000443 136.1942 AuxInfo=1/0/N:5,7,6,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1/rA:12S1S1C3C3C3C3C3C3HHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s5;s6;s7;s8;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000145037 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C6H4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 136.1942 0 1 AuxInfo=1/0/N:5,7,6,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1/rA:12S1S1C3C3C3C3C3C3HHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s5;s6;s7;s8;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29030.inp" -scrdir="/scratch/" chk=000145037-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 000145037 1 2 3 4 5 6 7 8 9 10 11 12 32 32 12 12 12 12 12 12 1 1 1 1 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 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 (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| 0.000224 0.000090 0.000516 0.000281 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.285994e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 424.7279184713 104 232 104 36 36 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 136.1942 AuxInfo=1/0/N:5,7,6,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1/rA:12S1S1C3C3C3C3C3C3HHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s5;s6;s7;s8;/rC:;;;;;;;;;;;; 0.000000 6.335704 0.000000 1.721005 4.614699 0.000000 4.614698 1.721006 2.893693 0.000000 2.773386 4.056120 1.459248 2.475993 0.000000 2.773388 4.056123 1.459251 2.475995 2.496911 0.000000 4.056123 2.773386 2.475997 1.459249 1.382712 2.854203 0.000000 4.056120 2.773388 2.475993 1.459248 2.854196 1.382710 2.496911 0.000000 2.902847 4.935562 2.193775 3.477040 1.094822 3.480380 2.162388 3.948456 0.000000 2.902851 4.935564 2.193777 3.477042 3.480379 1.094820 3.948463 2.162388 4.371165 0.000000 4.935563 2.902849 3.477042 2.193777 2.162389 3.948462 1.094820 3.480379 2.514835 5.042965 0.000000 4.935561 2.902850 3.477039 2.193775 3.948456 2.162386 3.480380 1.094821 5.042960 2.514833 4.371165 0.000000 C6H4S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 136.1942 AuxInfo=1/0/N:5,7,6,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1/rA:12S1S1C3C3C3C3C3C3HHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s5;s6;s7;s8;/rC:;;;;;;;;;;;; 5.3722932 0.7006938 0.6198486 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= 2080 NPrTT= 10048 LenC2= 1940 LenP2D= 6824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 9.81D-04 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 100 100 100 100 100 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1026.54569862424 -1026.57931248267 -0.033613858422 -1026.60146343583 -0.022150953167 -1026.38506403716 0.216399398669 -1026.63026366813 -0.245199630969 -1026.65177381683 -0.021510148696 -1026.65181379851 -0.000039981681 -1026.65181717259 -0.000003374078 -1026.65187386508 -0.000056692492 -1026.65187090945 0.000002955627 -1026.65187378660 -0.000002877143 -1026.65187425280 -0.000000466203 -1026.65187426583 -0.000000013026 -1026.65187427631 -0.000000010486 -1026.65187427634 -0.000000000026 -1026.65187427636 -0.000000000025 -1026.65187427637 -0.000000000011 -1026.65187428 17 1.023318523036e+03 -3.276578023114e+03 8.018797073301e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15888642. IVT= 52438 IEndB= 52438 NGot= 402653184 MDV= 387692217 LenX= 387692217 LenY= 387680960 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= 5460 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 402652956 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15862687. 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 6.28D-15 2.56D-09 XBig12= 6.32D+03 7.88D+01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 6.28D-15 2.56D-09 XBig12= 1.46D+03 1.18D+01. 36 vectors produced by pass 2 Test12= 6.28D-15 2.56D-09 XBig12= 2.26D+01 1.21D+00. 36 vectors produced by pass 3 Test12= 6.28D-15 2.56D-09 XBig12= 7.85D-02 6.55D-02. 33 vectors produced by pass 4 Test12= 6.28D-15 2.56D-09 XBig12= 1.86D-04 4.54D-03. 10 vectors produced by pass 5 Test12= 6.28D-15 2.56D-09 XBig12= 1.60D-08 2.36D-05. 1 vectors produced by pass 6 Test12= 6.28D-15 2.56D-09 XBig12= 3.02D-12 5.13D-07. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 188 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.759 0.000 74.196 0.005 0.000 35.411 1509.800 0.000 126.611 0.033 0.001 51.347 (Enter /mnt/data/applications/G09/g09/l716.exe) PT193.600S 2017-07-21T21:43:08.000+02:00 -88.08803 -88.08803 -9.98626 -9.98623 -9.95099 -9.95095 -9.95056 -9.95056 -7.68878 -7.68876 -5.71040 -5.71040 -5.71016 -5.71016 -5.69713 -5.69712 -0.82455 -0.75926 -0.72159 -0.68808 -0.60340 -0.58332 -0.54713 -0.45194 -0.45059 -0.43235 -0.41498 -0.37915 -0.35663 -0.33891 -0.32841 -0.31688 -0.27354 -0.24101 -0.21016 -0.20517 -0.18634 -0.07409 -0.07313 0.03329 0.05156 0.06633 0.09291 0.12467 0.12675 0.14681 0.17465 0.17475 0.19745 0.24491 0.29209 0.29870 0.29919 0.30712 0.31769 0.32396 0.33966 0.34596 0.35273 0.36234 0.37527 0.38580 0.38966 0.40188 0.45406 0.45575 0.46074 0.52202 0.54327 0.54787 0.55597 0.56382 0.61863 0.65765 0.66088 0.67795 0.75989 0.78228 0.87334 0.90475 0.91174 0.92408 0.96928 0.99468 1.12898 1.17044 1.28187 1.41161 5.07701 5.08265 5.12735 5.15550 5.15801 5.16119 7.30318 7.41063 22.25293 22.48625 22.50816 22.55656 22.64178 22.71166 191.52627 191.65054 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 S S C C C C C C H H H H 0.107547 0.107547 -0.346119 -0.346118 -0.152426 -0.152428 -0.152429 -0.152426 0.271712 0.271713 0.271714 0.271712 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S S C C C C C C 0.107547 0.107547 -0.346119 -0.346118 0.119286 0.119285 0.119285 0.119287 0.00000 -1.34515689e-06 3.56927888e-07 3.77302235e-04 2.39759484e+02 -1.24745029e-05 7.41955945e+01 4.70391438e-03 3.12875039e-04 3.54114041e+01 -6.5742 -1.2255 -0.0033 0.0012 0.0014 21.0683 70.4639 215.7022 229.9441 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 70.4639 215.7019 229.9441 335.4522 346.2374 355.3144 484.1027 584.4932 597.8689 723.8985 740.1388 808.1458 847.9298 973.2067 991.7177 993.1847 1067.6224 1085.0682 1114.7934 1198.4945 1257.8801 1310.7239 1407.2109 1411.6430 1514.2669 1584.4825 3148.7246 3150.5079 3169.2043 3174.2174 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