Gaussian 09 GINC-KIMIK2025 CBGUSER 000268544 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 184.17079999999993 0 1 AuxInfo=1/0/N:10,12,11,9,8,7,6,5,4,13,2,3,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.1/rA:25SOO1C3C3CCC3C3CC3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s1;s6;s4;s5;s5;s8;s9s11;s2s3s7;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28280.inp" -scrdir="/scratch/" chk=000268544.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000268544 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 32 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 4 6 13 25 13 5 8 9 10 7 14 15 13 16 17 11 18 12 19 20 21 22 12 23 24 1.7597 1.819 1.3792 0.994 1.2076 1.4031 1.3981 1.4078 1.4909 1.5187 1.1081 1.11 1.4998 1.1158 1.1171 1.3964 1.0916 1.3952 1.0886 1.1024 1.1004 1.0983 1.4003 1.0878 1.09 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 4 13 1 1 5 4 4 9 1 1 1 7 7 14 6 6 6 13 13 16 4 4 11 5 5 12 5 5 5 20 20 21 8 8 12 9 9 11 2 2 3 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 6 25 5 8 8 9 10 10 7 14 15 14 15 15 13 16 17 16 17 17 11 18 18 12 19 19 20 21 22 21 22 22 12 23 23 11 24 24 3 7 7 103.4633 112.7962 121.4666 117.0854 121.3639 118.2733 121.9706 119.7547 109.9083 111.045 106.3478 111.4169 111.664 106.3025 111.1306 111.4272 111.2492 109.7849 108.7326 104.2753 119.7001 120.4088 119.89 120.5732 119.6785 119.7481 112.0532 111.3055 112.6128 106.9741 106.6394 106.902 119.6694 120.1831 120.1474 120.4179 119.7962 119.7858 119.5682 109.4584 130.9721 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|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 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 6 6 4 4 4 25 25 1 1 8 8 1 1 5 5 4 4 10 10 4 4 4 9 9 9 1 1 1 14 14 14 15 15 15 6 6 16 16 17 17 4 4 18 18 5 5 19 19 8 8 23 23 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 4 4 6 6 6 13 13 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 5 8 7 14 15 3 7 9 10 9 10 11 18 11 18 12 19 12 19 20 21 22 20 21 22 13 16 17 13 16 17 13 16 17 2 3 2 3 2 3 12 23 12 23 11 24 11 24 9 24 9 24 -77.829 105.4612 -71.5023 52.2403 167.4735 -0.2363 179.3897 -177.0778 3.3599 -0.5087 179.9291 176.9116 -2.7096 0.1982 -179.423 0.447 -179.745 -179.9807 -0.1727 -42.9476 76.7935 -163.1739 137.4965 -102.7624 17.2702 178.5304 -58.6833 57.2178 55.005 177.7913 -66.3076 -63.6967 59.0895 174.9907 168.7023 -11.7286 44.9743 -135.4566 -68.5224 111.0467 0.1823 -179.7623 179.8055 -0.1391 -0.0795 179.8326 -179.8873 0.0247 -0.2409 179.8471 179.7037 -0.2083 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|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-06 128 150 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 25 25 25 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= 5671 NPrTT= 28274 LenC2= 5230 LenP2D= 17449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 7.61D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00277 0.00467 0.00728 0.01350 0.01700 0.01975 0.02021 0.02056 0.02091 0.02102 0.02114 0.02121 0.02151 0.02746 0.03783 0.04673 0.04987 0.05278 0.05439 0.07304 0.07324 0.09449 0.11350 0.13185 0.13745 0.14946 0.15967 0.15999 0.16002 0.16007 0.16032 0.16045 0.16098 0.18235 0.21720 0.22030 0.22318 0.22775 0.23127 0.24600 0.24993 0.25526 0.26210 0.27757 0.30416 0.31099 0.31930 0.32039 0.32292 0.32659 0.33192 0.33381 0.33553 0.33772 0.34076 0.34705 0.34859 0.35026 0.35202 0.41456 0.42717 0.45577 0.45839 0.46379 0.48062 0.48586 0.49481 0.95658 RFO step: Lambda=-2.02842695D-08. 1 2 3 0.00174945 0.00000164 0.00000000 0.00000138 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 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 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3.50128 3.58880 2.65197 1.88239 2.36400 2.69498 2.67734 2.68509 2.86738 2.89967 2.07925 2.08384 2.86711 2.08744 2.09422 2.66915 2.06910 2.66810 2.07282 2.08593 2.09336 2.08576 2.67048 2.06990 2.07068 1.75620 1.90576 2.12768 2.04560 2.10851 2.05156 2.14191 2.08972 1.95376 1.90094 1.82236 1.94480 1.94996 1.88681 1.95784 1.94493 1.92476 1.90235 1.88040 1.84928 2.10393 2.07649 2.10276 2.12663 2.06908 2.08743 1.93929 1.94471 1.93539 1.87300 1.90010 1.86863 2.08384 2.09437 2.10497 2.09180 2.09299 2.09837 2.12858 1.93612 2.21843 -1.27326 1.92466 -1.15801 1.00045 3.01271 -0.01387 3.11751 -3.09697 0.04188 -0.01370 3.12514 3.09229 -0.04617 0.00637 -3.13209 0.00931 3.13976 -3.12962 0.00084 -0.51938 1.56838 -2.63518 2.61941 -1.57602 0.50361 3.06894 -1.07578 0.97294 0.93534 3.07381 -1.16066 -1.17736 0.96111 3.00983 2.94948 -0.20297 0.78706 -2.36540 -1.21209 1.91864 0.00586 -3.13889 -3.13892 -0.00048 0.00259 3.13589 -3.12776 0.00555 -0.01026 3.13965 3.13451 0.00123 0.00000 0.00002 -0.00004 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -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 0.00001 0.00001 -0.00007 -0.00001 -0.00003 -0.00004 -0.00005 0.00000 -0.00006 0.00001 -0.00002 -0.00001 -0.00005 0.00001 0.00001 0.00004 -0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00005 -0.00001 0.00000 -0.00006 0.00004 -0.00014 0.00005 0.00009 -0.00003 -0.00007 0.00010 -0.00013 0.00001 0.00003 0.00003 0.00004 0.00001 0.00006 -0.00006 0.00000 0.00000 0.00004 -0.00005 -0.00006 0.00005 0.00001 -0.00003 0.00006 -0.00003 -0.00002 0.00002 0.00004 -0.00018 0.00011 0.00003 0.00000 0.00003 -0.00003 0.00004 -0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00090 -0.00090 -0.00042 -0.00046 -0.00042 0.00006 0.00007 -0.00003 0.00001 -0.00003 0.00001 0.00012 0.00018 0.00013 0.00019 -0.00013 0.00003 -0.00017 -0.00001 -0.00343 -0.00366 -0.00358 -0.00339 -0.00362 -0.00354 0.00050 0.00050 0.00040 0.00055 0.00055 0.00045 0.00048 0.00048 0.00038 -0.00003 -0.00002 0.00001 0.00002 0.00004 0.00006 -0.00006 0.00003 -0.00012 -0.00002 0.00020 0.00006 0.00004 -0.00011 -0.00010 0.00005 -0.00020 -0.00005 0.00003 0.00006 -0.00002 -0.00001 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00005 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00004 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00005 0.00000 -0.00003 0.00001 0.00003 0.00001 -0.00009 0.00007 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00005 -0.00005 0.00000 -0.00003 0.00007 -0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00002 -0.00006 -0.00005 -0.00018 -0.00007 -0.00009 -0.00006 -0.00013 -0.00013 -0.00010 -0.00011 0.00004 0.00003 0.00006 0.00009 -0.00007 -0.00004 0.00007 -0.00010 0.00009 -0.00008 0.00015 0.00011 0.00003 0.00013 0.00009 0.00001 0.00043 0.00055 0.00050 0.00047 0.00059 0.00053 0.00047 0.00060 0.00054 -0.00100 -0.00100 -0.00109 -0.00108 -0.00111 -0.00111 -0.00001 -0.00003 -0.00004 -0.00006 -0.00015 0.00003 0.00002 0.00020 0.00012 -0.00006 0.00014 -0.00004 0.00004 0.00007 -0.00009 -0.00001 -0.00001 -0.00004 -0.00003 0.00001 -0.00007 0.00003 -0.00002 -0.00001 -0.00006 0.00000 0.00001 0.00005 -0.00002 0.00002 -0.00002 0.00000 0.00004 -0.00003 -0.00003 0.00000 0.00000 -0.00003 0.00009 -0.00014 0.00007 0.00008 -0.00003 -0.00008 0.00011 -0.00013 -0.00001 0.00008 0.00004 0.00001 0.00002 0.00009 -0.00006 -0.00008 0.00007 0.00002 -0.00005 -0.00005 0.00005 0.00000 -0.00003 0.00006 -0.00003 0.00003 -0.00003 0.00005 -0.00022 0.00018 -0.00001 -0.00001 0.00005 -0.00003 0.00004 -0.00002 -0.00002 0.00002 0.00003 -0.00006 -0.00095 -0.00108 -0.00049 -0.00055 -0.00049 -0.00007 -0.00006 -0.00013 -0.00011 0.00001 0.00003 0.00018 0.00027 0.00006 0.00015 -0.00006 -0.00008 -0.00009 -0.00010 -0.00327 -0.00355 -0.00355 -0.00325 -0.00353 -0.00353 0.00093 0.00105 0.00090 0.00102 0.00114 0.00098 0.00096 0.00108 0.00092 -0.00104 -0.00102 -0.00108 -0.00106 -0.00107 -0.00105 -0.00007 0.00000 -0.00016 -0.00009 0.00005 0.00009 0.00006 0.00010 0.00002 -0.00002 -0.00006 -0.00009 3.50131 3.58886 2.65188 1.88238 2.36398 2.69494 2.67731 2.68511 2.86731 2.89971 2.07923 2.08383 2.86706 2.08744 2.09423 2.66919 2.06908 2.66812 2.07281 2.08593 2.09340 2.08573 2.67045 2.06990 2.07069 1.75617 1.90584 2.12754 2.04567 2.10859 2.05153 2.14183 2.08982 1.95363 1.90092 1.82244 1.94484 1.94997 1.88683 1.95793 1.94488 1.92468 1.90242 1.88042 1.84923 2.10388 2.07654 2.10276 2.12660 2.06913 2.08740 1.93932 1.94468 1.93544 1.87279 1.90028 1.86861 2.08383 2.09442 2.10493 2.09184 2.09296 2.09835 2.12860 1.93616 2.21837 -1.27421 1.92358 -1.15851 0.99990 3.01223 -0.01394 3.11746 -3.09709 0.04177 -0.01369 3.12517 3.09247 -0.04589 0.00643 -3.13194 0.00924 3.13969 -3.12971 0.00074 -0.52265 1.56483 -2.63873 2.61616 -1.57955 0.50008 3.06987 -1.07472 0.97384 0.93636 3.07495 -1.15967 -1.17640 0.96219 3.01075 2.94845 -0.20399 0.78598 -2.36646 -1.21316 1.91759 0.00578 -3.13889 -3.13908 -0.00057 0.00264 3.13597 -3.12770 0.00564 -0.01024 3.13963 3.13445 0.00113 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.008676 0.001749 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.997544e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 4 6 13 25 13 5 8 9 10 7 14 15 13 16 17 11 18 12 19 20 21 22 12 23 24 1.8528 1.8991 1.4034 0.9961 1.251 1.4261 1.4168 1.4209 1.5174 1.5344 1.1003 1.1027 1.5172 1.1046 1.1082 1.4125 1.0949 1.4119 1.0969 1.1038 1.1078 1.1037 1.4132 1.0953 1.0958 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 4 13 1 1 5 4 4 9 1 1 1 7 7 14 6 6 6 13 13 16 4 4 11 5 5 12 5 5 5 20 20 21 8 8 12 9 9 11 2 2 3 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 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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 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 6 6 4 4 4 25 25 1 1 8 8 1 1 5 5 4 4 10 10 4 4 4 9 9 9 1 1 1 14 14 14 15 15 15 6 6 16 16 17 17 4 4 18 18 5 5 19 19 8 8 23 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 4 4 6 6 6 13 13 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 5 8 7 14 15 3 7 9 10 9 10 11 18 11 18 12 19 12 19 20 21 22 20 21 22 13 16 17 13 16 17 13 16 17 2 3 2 3 2 3 12 23 12 23 11 24 11 24 9 24 9 -72.9524 110.2749 -66.3492 57.3213 172.6158 -0.7945 178.6204 -177.443 2.3994 -0.7851 179.0573 177.1752 -2.6451 0.365 -179.4553 0.5332 179.8953 -179.3141 0.0479 -29.7582 89.8614 -150.9846 150.081 -90.2995 28.8546 175.8373 -61.6374 55.7455 53.5911 176.1164 -66.5006 -67.4578 55.0675 172.4505 168.993 -11.6295 45.0952 -135.5273 -69.4476 109.9299 0.3357 -179.8451 -179.8468 -0.0276 0.1482 179.6732 -179.2073 0.3177 -0.5879 179.8885 179.594 -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|-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 0 0 0 0 0 0 0 184.17079999999993 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74099 1.22743 0.97692 1.00797 1.06514 0.85792 1.79256 1.80478 1.80098 0.21158 0.20982 0.21067 0.62968 0.78283 0.73200 0.36061 0.69654 0.64480 1.13231 0.85944 0.95080 0.87509 1.08121 1.16406 1.22076 0.29899 0.38809 0.44822 1.13245 0.85923 0.97482 0.82861 1.20424 1.14528 1.06210 0.39830 0.35192 0.25241 1.17431 0.81389 0.73960 0.62175 0.85314 0.88935 0.88974 0.18739 0.12153 0.10241 1.17439 0.81390 0.76146 0.35277 0.83538 0.89319 0.86049 -0.05530 -0.03576 -0.09324 1.17426 0.81422 0.71492 0.78199 0.85434 0.90377 0.91561 0.17196 0.16367 0.21579 1.17422 0.81418 0.72656 0.61619 0.88131 0.90423 0.91115 0.12139 0.09752 0.17435 1.17440 0.81400 0.75811 0.50157 0.85131 0.88673 0.88117 0.13927 -0.00305 0.23382 1.17437 0.81402 0.75452 0.52860 0.85026 0.89719 0.87889 0.19131 0.09304 0.22140 1.17415 0.81429 0.72257 0.72276 0.93231 0.89658 0.92445 0.24214 0.17218 0.22329 1.17438 0.81414 0.75561 0.51271 0.84088 0.91426 0.86872 0.09611 0.16655 0.09864 1.17440 0.81412 0.75752 0.51139 0.84940 0.90569 0.86328 0.17826 0.09218 0.07697 1.17463 0.81394 0.81313 0.20461 0.84486 0.76982 0.84191 0.12590 0.09773 0.13181 0.50667 0.22068 0.50580 0.21869 0.49925 0.23538 0.49934 0.22330 0.51591 0.21968 0.51946 0.23801 0.50557 0.24008 0.51117 0.25181 0.51338 0.25755 0.51908 0.24421 0.51868 0.24885 0.47233 0.15234 -0.3196 1.5522 0.5777 1.6868 -77.1694 -82.2646 -87.2608 1.5037 -6.2584 -1.0940 5.0622 -0.0330 -5.0292 1.5037 -6.2584 -1.0940 45.4408 60.8712 34.4509 -5.9675 50.6056 25.2506 -8.3429 28.9669 13.1906 22.0310 -2575.3021 -854.8483 -595.1154 191.8322 -81.9773 47.0211 6.6036 -85.9205 7.3756 -580.6507 -598.5715 -241.3696 81.8667 -13.6050 45.0010 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.17079999999993 AuxInfo=1/0/N:10,12,11,9,8,7,6,5,4,13,2,3,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.1/rA:25SOO1C3C3CCC3C3CC3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s1;s6;s4;s5;s5;s8;s9s11;s2s3s7;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.255892 0.000000 4.766598 2.322248 0.000000 1.852796 5.537591 5.238198 0.000000 2.873996 6.161130 5.481699 1.426124 0.000000 1.899110 3.760566 2.892424 2.887346 3.516616 0.000000 2.852883 2.406798 2.481326 3.343838 4.131308 1.534442 0.000000 2.800051 5.738860 5.983106 1.416789 2.472006 3.850682 3.818930 0.000000 4.171217 6.866136 6.397847 2.434539 1.420891 4.776523 5.110367 2.809242 0.000000 3.239764 6.538930 5.314143 2.583735 1.517353 3.529545 4.529895 3.879355 2.541611 0.000000 4.133959 6.509726 6.841056 2.456914 2.865092 5.037935 4.880446 1.412452 2.444734 4.381922 0.000000 4.676390 7.030774 7.020610 2.826174 2.475778 5.416920 5.436514 2.439562 1.411896 3.853813 1.413160 0.000000 4.236499 1.403362 1.250973 4.655425 5.166219 2.532568 1.517211 5.168151 6.043353 5.333969 6.059972 6.447836 0.000000 2.484358 4.109373 2.726598 3.016455 3.169342 1.100290 2.190619 4.174610 4.398177 2.843934 5.175583 5.262339 2.758689 0.000000 2.421816 4.079803 3.038827 3.826275 4.466002 1.102721 2.196163 4.789053 5.789725 4.265684 6.049129 6.469582 2.871670 1.783474 0.000000 3.074113 2.555702 3.240084 3.806675 4.847837 2.193998 1.104623 4.021358 5.818624 5.374419 5.172621 5.965764 2.147837 3.111896 2.530918 0.000000 3.004952 2.722601 3.104396 2.844799 3.595424 2.182086 1.108213 3.081529 4.343789 4.293034 3.955918 4.506398 2.134162 2.581775 3.107247 1.766740 0.000000 2.878727 5.622044 6.160115 2.170036 3.454542 3.983688 3.779265 1.094921 3.904051 4.751613 2.182370 3.437036 5.202592 4.564135 4.788277 3.670689 3.173858 0.000000 5.042638 7.554613 6.878604 3.427534 2.170673 5.501184 5.912769 3.906109 1.096891 2.720769 3.436535 2.174072 6.687404 4.942148 6.479809 6.715768 5.183045 5.000911 0.000000 2.774828 6.711425 5.401993 2.751132 2.174266 3.267807 4.538095 4.139122 3.412862 1.103826 4.901616 4.608689 5.434417 2.733445 3.778456 5.266126 4.527814 4.839311 3.714586 0.000000 3.613162 5.945174 4.503677 3.122275 2.181147 3.288964 4.193927 4.394270 3.081946 1.107758 4.903206 4.366049 4.707329 2.355599 4.010412 5.170816 4.031684 5.225487 3.159572 1.781411 0.000000 4.243518 7.548276 6.257669 3.443683 2.171393 4.625115 5.612329 4.608896 2.682970 1.103739 4.866012 4.073383 6.355682 3.889460 5.320012 6.468519 5.316709 5.558676 2.450019 1.795734 1.778468 0.000000 4.976009 6.957760 7.586261 3.447732 3.960408 5.888074 5.542878 2.177581 3.441706 5.477224 1.095343 2.184707 6.700649 6.124939 6.874300 5.684137 4.585325 2.515479 4.346558 5.976905 5.980259 5.939162 0.000000 5.771967 7.812640 7.876444 3.921888 3.462022 6.463437 6.402596 3.436038 2.176571 4.717937 2.181017 1.095759 7.320848 6.258330 7.529501 6.935931 5.418591 4.349152 2.500262 5.547837 5.186881 4.758784 2.522477 0.000000 6.115777 0.996117 2.396045 6.389858 6.888410 4.489418 3.274824 6.650698 7.557017 7.146423 7.358169 7.779078 1.969961 4.690921 4.718781 3.501029 3.604736 6.589104 8.156788 7.351399 6.438478 8.114465 7.813908 8.512822 0.000000 1.0067226 0.3763249 0.3547392 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= 161 161 161 161 161 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 28274 LenC2= 5219 LenP2D= 17357. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 8.44D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 161 161 161 161 161 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -935.701246857001 -935.723038258083 -0.021791401081 -935.909295337896 -0.186257079814 -935.164693998154 0.744601339743 -935.907823375852 -0.743129377698 -935.993712268948 -0.085888893096 -935.994729086759 -0.001016817811 -935.994838905794 -0.000109819035 -935.994863275529 -0.000024369735 -935.994867212452 -0.000003936923 -935.994752576829 0.000114635623 -935.994752843955 -0.000000267126 -935.994752748653 0.000000095302 -935.994752919466 -0.000000170814 -935.994752931951 -0.000000012485 -935.994752932379 -0.000000000428 -935.994752932464 -0.000000000085 -935.994752932473 -0.000000000009 -935.994752932481 -0.000000000008 -935.994752932 19 9.330520243751e+02 -3.918922171374e+03 1.190974528247e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.25722988e-01 6.10679766e-01 2.27279926e-01 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 16 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.002254598 -0.034175501 -0.035751733 0.010817372 0.025109986 -0.015121889 0.006542661 -0.047685043 0.052104237 -0.004323074 0.011249840 0.003612467 -0.007870029 -0.000528100 0.009112493 0.012221355 -0.006624720 0.016529573 -0.002128292 0.005334703 -0.005841682 0.000043584 0.009084976 -0.006549253 -0.001149993 -0.002222340 0.003134003 -0.000795549 -0.014533704 0.004704003 -0.003230216 0.009316188 -0.003533045 -0.007513571 0.010072415 0.002812214 -0.003465010 0.035932381 -0.036501343 0.000936954 0.001388106 -0.003289783 -0.002498800 0.003806592 -0.000290168 -0.000197593 -0.002086083 0.006911950 0.003090139 -0.004929656 0.001462387 0.002014450 -0.001432664 -0.001524233 -0.002543656 -0.002034561 0.003888045 0.002661740 -0.000122920 -0.002122385 0.003685749 -0.001416495 0.002509879 -0.003254599 0.002491111 0.002797680 -0.000515221 0.004629607 -0.002408251 -0.002847892 0.002788668 0.001332746 -0.001935107 -0.003412786 0.002022087 0.052104237 0.013095616 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -936.008646475888 -936.008681134791 -0.000034658902 -936.008621227913 0.000059906878 -936.008620874224 0.000000353689 -936.008621588714 -0.000000714490 -936.008621665290 -0.000000076576 -936.008621689863 -0.000000024573 -936.008621690819 -0.000000000956 -936.008621691181 -0.000000000362 -936.008621691173 0.000000000007 -936.008621691196 -0.000000000023 -936.008621691 11 9.322487825716e+02 -3.890449030911e+03 1.177229446382e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 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 V V V V V V V V V V V V V V V V V V -88.082555 -18.816158 -18.774387 -10.045678 -9.937580 -9.933540 -9.927286 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1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74105 1.22734 0.97809 1.00751 1.07219 0.87430 1.79142 1.80367 1.80006 0.21212 0.21032 0.21112 0.60884 0.76359 0.71471 0.40307 0.72758 0.66892 1.13238 0.85936 0.95573 0.88873 1.09837 1.14537 1.19758 0.32386 0.38296 0.42879 1.13255 0.85916 0.97813 0.85244 1.19015 1.12376 1.05925 0.41459 0.34752 0.28060 1.17445 0.81392 0.73719 0.65657 0.82244 0.86069 0.87768 0.19781 0.13419 0.09354 1.17445 0.81395 0.75978 0.38887 0.81605 0.88149 0.86442 -0.00650 -0.04155 -0.11537 1.17434 0.81422 0.71562 0.78951 0.83549 0.89478 0.90498 0.17679 0.15536 0.21514 1.17423 0.81420 0.72827 0.61669 0.88386 0.90213 0.90669 0.12312 0.09692 0.16510 1.17443 0.81405 0.75770 0.51810 0.83324 0.87374 0.89483 0.13958 -0.00138 0.22572 1.17440 0.81406 0.75360 0.54260 0.83374 0.88639 0.88879 0.18874 0.07729 0.21103 1.17418 0.81432 0.72233 0.73011 0.92866 0.88732 0.91956 0.23790 0.17477 0.22153 1.17441 0.81417 0.75543 0.52422 0.82424 0.90324 0.87822 0.12569 0.16038 0.07641 1.17443 0.81416 0.75687 0.52413 0.83253 0.89573 0.87349 0.19339 0.10192 0.06009 1.17473 0.81397 0.81367 0.23618 0.81535 0.76207 0.83197 0.13488 0.08779 0.13455 0.51000 0.20820 0.50900 0.22207 0.50417 0.23312 0.50209 0.22053 0.51387 0.22813 0.51578 0.25010 0.50527 0.24246 0.50742 0.25749 0.51031 0.26196 0.51527 0.25200 0.51563 0.25461 0.47281 0.14943 Mulliken charges: 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 S O O C C C C C C C C C C H H H H H H H H H H H H 0.184106 -0.413133 -0.238150 -0.368461 0.464402 -0.676230 -0.411218 -0.229988 -0.370641 -0.810669 -0.236420 -0.226738 0.194842 0.281800 0.268931 0.262712 0.277383 0.258006 0.234129 0.252264 0.235087 0.227731 0.232728 0.229763 0.377762 0.00000 -7.86499009e-02 6.79814639e-01 2.69752870e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1999 1.7279 0.6856 1.8697 -77.9091 -83.3460 -86.2775 0.9469 -5.7306 -0.6123 4.6018 -0.8351 -3.7667 0.9469 -5.7306 -0.6123 48.8754 64.7778 41.1694 -7.4604 52.7862 30.7847 -5.0610 32.6724 14.3955 24.6278 -2570.9486 -898.1623 -684.9058 201.5284 -82.8395 66.2794 -10.0021 -108.1946 -10.5202 -585.5474 -581.6289 -261.4115 83.0223 -25.4280 56.8263 0 -936.0086217 4.651E-9 1.387E-5 3.4213137,-0.6208981,-2.8004156,0.7039989,-4.2605685,-0.4552622 C01 [X(C10H12O2S1)] -0.0786499 0.6798146 0.2697529 @ -0.000020606 0.000000496 -0.000011601 -0.000008548 -0.000045750 0.000007748 -0.000018839 0.000009265 -0.000014538 -0.000009546 0.000003098 0.000012861 0.000023433 -0.000030694 -0.000005634 0.000016876 -0.000014826 0.000008626 0.000031936 -0.000007074 0.000011299 0.000019322 -0.000004833 -0.000007013 -0.000011628 0.000006034 0.000013443 -0.000031095 0.000002972 -0.000035876 -0.000005997 0.000012408 0.000005193 0.000004941 -0.000003260 -0.000001976 0.000030108 0.000037901 -0.000002319 -0.000007791 0.000001880 -0.000008659 0.000001772 0.000003006 0.000004847 -0.000015591 0.000012149 -0.000002970 -0.000009317 -0.000003444 0.000005284 -0.000010082 0.000001952 0.000001759 -0.000002719 0.000000773 -0.000002200 0.000007786 0.000001132 0.000004036 0.000016609 -0.000001557 0.000008264 0.000008413 0.000005080 0.000008226 -0.000006102 0.000003076 0.000007133 0.000001003 0.000002534 0.000005563 -0.000004336 0.000007684 -0.000011495 184.17079999999993 AuxInfo=1/0/N:10,12,11,9,8,7,6,5,4,13,2,3,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.1/rA:25SOO1C3C3CCC3C3CC3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s1;s6;s4;s5;s5;s8;s9s11;s2s3s7;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000268544 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H12O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.17079999999993 0 1 AuxInfo=1/0/N:10,12,11,9,8,7,6,5,4,13,2,3,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.1/rA:25SOO1C3C3CCC3C3CC3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s1;s6;s4;s5;s5;s8;s9s11;s2s3s7;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28963.inp" -scrdir="/scratch/" chk=000268544-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 000268544 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 32 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000245 0.000066 0.082835 0.034207 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.000646e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 844.9621732770 162 372 162 52 52 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.17079999999993 AuxInfo=1/0/N:10,12,11,9,8,7,6,5,4,13,2,3,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.1/rA:25SOO1C3C3CCC3C3CC3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s1;s6;s4;s5;s5;s8;s9s11;s2s3s7;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.255892 0.000000 4.766597 2.322248 0.000000 1.852797 5.537591 5.238198 0.000000 2.873997 6.161130 5.481699 1.426125 0.000000 1.899109 3.760567 2.892424 2.887346 3.516616 0.000000 2.852883 2.406798 2.481326 3.343838 4.131308 1.534442 0.000000 2.800051 5.738859 5.983105 1.416788 2.472007 3.850682 3.818929 0.000000 4.171217 6.866136 6.397847 2.434538 1.420891 4.776523 5.110367 2.809242 0.000000 3.239763 6.538930 5.314143 2.583736 1.517353 3.529545 4.529895 3.879355 2.541611 0.000000 4.133959 6.509726 6.841056 2.456914 2.865092 5.037935 4.880446 1.412452 2.444734 4.381923 0.000000 4.676390 7.030774 7.020609 2.826174 2.475777 5.416920 5.436513 2.439562 1.411896 3.853813 1.413159 0.000000 4.236499 1.403361 1.250974 4.655426 5.166219 2.532569 1.517211 5.168151 6.043354 5.333970 6.059973 6.447836 0.000000 2.484357 4.109372 2.726598 3.016455 3.169343 1.100290 2.190618 4.174610 4.398177 2.843934 5.175583 5.262339 2.758690 0.000000 2.421816 4.079803 3.038827 3.826275 4.466002 1.102721 2.196163 4.789052 5.789725 4.265683 6.049129 6.469582 2.871670 1.783474 0.000000 3.074114 2.555701 3.240084 3.806675 4.847838 2.193998 1.104624 4.021358 5.818624 5.374420 5.172622 5.965764 2.147837 3.111897 2.530919 0.000000 3.004952 2.722600 3.104395 2.844800 3.595425 2.182086 1.108213 3.081530 4.343789 4.293034 3.955919 4.506398 2.134162 2.581774 3.107247 1.766740 0.000000 2.878727 5.622044 6.160115 2.170036 3.454542 3.983687 3.779264 1.094921 3.904051 4.751614 2.182370 3.437036 5.202592 4.564135 4.788277 3.670689 3.173858 0.000000 5.042638 7.554612 6.878603 3.427534 2.170672 5.501184 5.912769 3.906109 1.096891 2.720769 3.436535 2.174073 6.687405 4.942148 6.479809 6.715768 5.183045 5.000911 0.000000 2.774828 6.711424 5.401992 2.751133 2.174267 3.267806 4.538094 4.139122 3.412863 1.103826 4.901617 4.608689 5.434417 2.733445 3.778455 5.266126 4.527814 4.839312 3.714586 0.000000 3.613161 5.945174 4.503677 3.122276 2.181147 3.288963 4.193926 4.394271 3.081946 1.107758 4.903207 4.366049 4.707329 2.355600 4.010412 5.170816 4.031684 5.225487 3.159573 1.781410 0.000000 4.243517 7.548275 6.257668 3.443683 2.171393 4.625115 5.612328 4.608896 2.682970 1.103739 4.866012 4.073383 6.355682 3.889460 5.320012 6.468520 5.316709 5.558676 2.450019 1.795734 1.778468 0.000000 4.976009 6.957760 7.586262 3.447732 3.960408 5.888074 5.542878 2.177581 3.441707 5.477224 1.095344 2.184707 6.700650 6.124939 6.874301 5.684137 4.585326 2.515479 4.346559 5.976905 5.980259 5.939162 0.000000 5.771967 7.812640 7.876443 3.921888 3.462021 6.463437 6.402596 3.436038 2.176571 4.717937 2.181017 1.095758 7.320849 6.258330 7.529501 6.935931 5.418591 4.349152 2.500262 5.547838 5.186881 4.758784 2.522477 0.000000 6.115777 0.996118 2.396045 6.389859 6.888411 4.489419 3.274824 6.650698 7.557018 7.146423 7.358170 7.779078 1.969961 4.690921 4.718782 3.501029 3.604736 6.589104 8.156788 7.351398 6.438478 8.114466 7.813909 8.512822 0.000000 C10H12O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.17079999999993 AuxInfo=1/0/N:10,12,11,9,8,7,6,5,4,13,2,3,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.1/rA:25SOO1C3C3CCC3C3CC3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s1;s6;s4;s5;s5;s8;s9s11;s2s3s7;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0067226 0.3763249 0.3547392 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= 5671 NPrTT= 28274 LenC2= 5219 LenP2D= 17357. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 8.44D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 161 161 161 161 161 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -935.715753294479 -935.694791660434 0.020961634045 -935.895789886874 -0.200998226440 -935.593770791238 0.302019095635 -935.978268649996 -0.384497858758 -936.006832615237 -0.028563965241 -936.008397543193 -0.001564927955 -936.008460227957 -0.000062684765 -936.008465460342 -0.000005232385 -936.008467136795 -0.000001676453 -936.008553391409 -0.000086254614 -936.008553543035 -0.000000151627 -936.008553443811 0.000000099225 -936.008553585746 -0.000000141935 -936.008553594491 -0.000000008745 -936.008553594784 -0.000000000293 -936.008553594865 -0.000000000081 -936.008553594866 -0.000000000001 -936.008553595 18 9.322491675714e+02 -3.890449789028e+03 1.177229894584e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 939524096 MDV= 852258347 LenX= 852258347 LenY= 852231662 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338973. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.33D-15 1.28D-09 XBig12= 1.88D+02 5.36D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.33D-15 1.28D-09 XBig12= 5.86D+01 2.17D+00. 75 vectors produced by pass 2 Test12= 7.33D-15 1.28D-09 XBig12= 1.80D-01 4.22D-02. 75 vectors produced by pass 3 Test12= 7.33D-15 1.28D-09 XBig12= 6.35D-05 6.61D-04. 49 vectors produced by pass 4 Test12= 7.33D-15 1.28D-09 XBig12= 7.61D-09 1.03D-05. 7 vectors produced by pass 5 Test12= 7.33D-15 1.28D-09 XBig12= 7.57D-13 8.63D-08. 2 vectors produced by pass 6 Test12= 7.33D-15 1.28D-09 XBig12= 3.42D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 358 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.119 -20.703 125.593 -11.504 -9.994 114.329 221.195 -53.767 243.234 -27.754 -33.415 229.311 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1032.500S Thu Mar 1 10:47:01 2018 -88.08253 -18.81616 -18.77439 -10.04568 -9.93757 -9.93354 -9.92728 -9.92603 -9.91389 -9.91343 -9.91214 -9.91089 -9.89382 -7.68349 -5.70693 -5.70213 -5.69222 -1.02255 -0.94278 -0.79040 -0.74583 -0.70792 -0.69790 -0.65572 -0.62462 -0.59005 -0.54559 -0.53982 -0.51636 -0.45851 -0.44831 -0.44207 -0.42164 -0.41748 -0.40372 -0.38931 -0.37824 -0.37212 -0.36310 -0.35984 -0.34609 -0.33731 -0.32929 -0.32367 -0.30900 -0.30800 -0.28276 -0.27919 -0.24168 -0.23255 -0.22411 -0.19677 -0.05904 -0.05007 -0.04395 0.01640 0.02331 0.03530 0.08196 0.08825 0.09554 0.11075 0.12377 0.12653 0.13258 0.13769 0.14550 0.14725 0.16125 0.16839 0.17333 0.18891 0.19528 0.20676 0.21795 0.22055 0.24307 0.24973 0.25373 0.26219 0.27344 0.28096 0.29222 0.30227 0.33107 0.34368 0.34693 0.34931 0.35811 0.36230 0.36920 0.37591 0.38780 0.39395 0.40586 0.41060 0.41652 0.42596 0.43889 0.44807 0.46218 0.47275 0.48573 0.49115 0.50876 0.52758 0.57429 0.59765 0.60639 0.60745 0.61893 0.63645 0.64726 0.66409 0.69108 0.72250 0.72981 0.76202 0.77347 0.80027 0.80227 0.85512 0.86989 0.90099 0.91196 0.93778 0.94946 0.96692 0.98586 1.01327 1.03074 1.07266 1.08537 1.10506 1.11164 1.14216 1.15707 1.18308 1.22050 1.28223 1.31427 1.35128 1.46669 1.54980 1.66613 5.16109 5.19063 5.22774 7.49673 22.29194 22.36262 22.52700 22.55042 22.56516 22.62302 22.63545 22.65989 22.67387 22.77852 41.44233 41.51493 191.75181 1-A. Mulliken charges: 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 S O O C C C C C C C C C C H H H H H H H H H H H H 0.184160 -0.413129 -0.238155 -0.368197 0.464184 -0.676189 -0.411309 -0.230083 -0.370537 -0.810783 -0.236437 -0.226717 0.194852 0.281789 0.268912 0.262736 0.277410 0.257987 0.234129 0.252283 0.235113 0.227757 0.232729 0.229733 0.377761 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O C C C C C C C C C C 0.184160 -0.035368 -0.238155 -0.368197 0.464184 -0.125488 0.128837 0.027904 -0.136408 -0.095629 -0.003708 0.003016 0.194852 0.00000 -1.13342820e-01 6.59023643e-01 3.06490820e-01 1.42118939e+02 -2.07026950e+01 1.25593002e+02 -1.15037163e+01 -9.99396586e+00 1.14329034e+02 -19.7931 -10.3400 -0.0016 0.0003 0.0019 3.0687 18.5555 25.9098 32.7243 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.4491 25.2373 32.5610 70.5293 117.3937 144.1733 148.1403 181.8567 231.7634 255.8440 308.5323 348.5342 419.5833 426.8855 449.6848 505.9176 519.7567 540.5967 566.9243 642.2237 657.5454 690.0463 718.8964 755.8253 768.2503 794.7362 864.3884 875.9918 954.0509 981.2076 985.9273 991.4807 1028.8924 1033.4911 1042.8081 1046.6740 1083.3724 1127.7290 1146.2528 1172.5429 1210.4447 1227.4228 1262.9012 1271.9311 1274.9516 1352.2196 1362.2168 1395.5874 1418.4389 1438.0932 1446.9970 1457.8657 1469.5044 1480.8653 1574.0739 1598.2851 1661.8887 2973.4832 2995.9739 3046.7174 3054.6566 3063.0384 3090.2195 3120.3589 3122.3819 3134.4967 3148.2010 3165.3219 3509.3470 11.5247 4.2562 5.6867 2.1961 2.7860 1.6137 2.4390 2.6631 4.1533 4.7275 6.2218 4.6786 4.3838 4.0602 3.0056 1.9079 3.3715 5.4019 5.0495 1.3307 6.2284 5.0081 3.1290 1.2608 1.4090 4.7195 4.3368 1.2994 1.3673 1.5837 1.7837 1.3294 4.8174 3.2396 2.2419 1.5572 2.3545 1.5432 1.1934 1.0586 2.3014 1.2747 1.2699 1.3906 1.4270 1.9596 8.3589 1.2269 2.0471 1.0850 1.1127 1.8706 1.2027 1.1062 5.7413 6.3687 8.2453 1.0395 1.0647 1.0589 1.0935 1.0955 1.1000 1.0867 1.1055 1.0887 1.0942 1.1008 1.0639 0.0023 0.0016 0.0036 0.0064 0.0226 0.0198 0.0315 0.0519 0.1314 0.1823 0.3490 0.3349 0.4547 0.4359 0.3581 0.2877 0.5366 0.9301 0.9562 0.3234 1.5866 1.4050 0.9528 0.4244 0.4900 1.7563 1.9091 0.5875 0.7333 0.8983 1.0216 0.7700 3.0047 2.0387 1.4364 1.0051 1.6282 1.1563 0.9238 0.8575 1.9867 1.1315 1.1933 1.3255 1.3667 2.1112 9.1388 1.4079 2.4267 1.3220 1.3727 2.3425 1.5302 1.4292 8.3813 9.5853 13.4172 5.4149 5.6304 5.7914 6.0115 6.0556 6.1888 6.2339 6.3501 6.3021 6.3894 6.4979 7.7201 1.2866 0.2141 0.0313 0.5332 0.2198 1.0334 3.0343 0.5309 2.2078 0.8590 5.5987 0.8485 12.5846 9.3779 11.4845 25.3331 2.4292 0.8576 37.4175 123.9701 6.7980 8.2578 6.4250 48.5683 52.6312 0.6811 1.2046 0.4008 0.9877 1.8925 10.1834 0.0825 22.3559 186.7390 9.5219 14.8108 73.5637 4.4476 2.8985 0.4369 1.3408 6.2455 7.6915 5.1207 0.3570 96.1349 0.3556 17.1763 4.4388 17.1043 18.6365 27.4550 19.4691 22.1922 1.1200 2.1632 207.1862 21.5143 12.1754 13.0228 22.6796 1.7979 10.1536 6.1091 7.0399 8.1990 22.1018 23.7757 20.0382 16 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.04 0.06 -0.31 0.22 0.31 0.42 -0.26 -0.41 0.00 0.00 0.01 -0.03 0.04 0.01 0.00 -0.03 0.06 -0.05 -0.01 0.09 0.01 -0.02 -0.04 -0.03 0.07 -0.03 -0.05 0.06 0.06 0.01 0.00 -0.09 -0.01 0.05 -0.08 0.05 -0.04 -0.03 0.01 -0.07 0.05 0.02 0.01 0.03 -0.15 0.05 0.08 -0.03 -0.04 0.19 0.03 -0.06 -0.05 -0.05 0.11 -0.03 -0.05 0.03 0.09 -0.04 0.07 0.06 -0.05 0.10 0.07 0.02 -0.01 -0.12 -0.02 0.07 -0.12 -0.21 0.18 0.20 -0.03 0.00 -0.08 -0.09 -0.02 0.13 -0.13 -0.06 0.05 0.01 0.00 -0.04 0.14 0.07 0.04 0.01 -0.04 -0.14 -0.06 0.00 0.02 -0.09 -0.05 -0.08 0.16 0.07 0.06 0.23 0.12 0.09 -0.07 -0.05 -0.06 0.06 0.02 0.01 -0.10 -0.03 0.06 0.09 -0.18 -0.16 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