Gaussian 09 GINC-KIMIK2026 CBGUSER 000100902 EM64L-G09RevD.01 25-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 196.1368999999999 0 1 AuxInfo=1/0/N:13,12,10,11,9,8,7,3,4,5,6,2,1/E:(10,11)/CRV:10.1,11.1/rA:29SOOOO1O1CCCCCCCHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s3;s1s7;s2s7;;s2s10;s10;s12;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13732.inp" -scrdir="/scratch/" chk=000100902.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 000100902 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 32 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 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 R26 R27 R28 1 1 1 1 2 2 3 3 4 7 7 7 8 8 9 9 10 10 10 10 11 11 12 12 12 13 13 13 4 5 6 8 9 11 7 25 29 8 9 14 15 16 17 18 11 12 19 20 21 22 13 23 24 26 27 28 1.6307 1.4507 1.4509 1.7678 1.4238 1.4203 1.4284 0.9725 0.9862 1.5223 1.526 1.0957 1.096 1.0942 1.0969 1.0963 1.5222 1.5261 1.0972 1.0973 1.0963 1.0964 1.5203 1.0963 1.0962 1.0946 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 4 4 5 5 6 9 7 1 3 3 3 8 8 9 1 1 1 7 7 15 2 2 2 7 7 17 11 11 11 12 12 19 2 2 2 10 10 21 10 10 10 13 13 23 12 12 12 26 26 27 1 1 1 1 1 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 5 6 8 6 8 8 11 25 29 8 9 14 9 14 14 7 15 16 15 16 16 7 17 18 17 18 18 12 19 20 19 20 20 10 21 22 21 22 22 13 23 24 23 24 24 26 27 28 27 28 28 108.8202 108.7818 97.3791 121.6422 108.8166 108.679 111.4372 107.3819 115.5035 108.2939 108.5003 107.1019 111.0584 111.1398 110.5995 111.6346 106.2297 107.8902 110.2061 111.3906 109.3194 109.8353 108.3897 109.6089 109.9786 109.9082 109.0943 111.6643 109.4255 109.2219 110.2837 110.2311 105.8411 108.8429 109.5341 109.6276 110.0425 109.9664 108.8159 111.4955 109.8902 109.8605 109.036 109.2382 107.2178 111.0138 110.9873 110.2631 108.3141 108.0775 108.0788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 5 6 8 4 4 4 5 5 5 6 6 6 11 11 11 9 9 9 25 25 25 3 3 3 9 9 9 14 14 14 3 3 3 8 8 8 14 14 14 12 12 12 19 19 19 20 20 20 11 11 11 19 19 19 20 20 20 10 10 10 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 11 11 11 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 29 29 29 7 15 16 7 15 16 7 15 16 7 17 18 10 21 22 8 9 14 1 15 16 1 15 16 1 15 16 2 17 18 2 17 18 2 17 18 2 21 22 2 21 22 2 21 22 13 23 24 13 23 24 13 23 24 26 27 28 26 27 28 26 27 28 40.8163 175.3496 -71.9977 172.8109 52.6487 -64.4829 59.9938 -60.1684 -177.3 -74.4531 165.3847 48.2531 178.0643 -61.7577 57.2148 -179.995 59.6527 -59.679 -178.439 -57.7958 61.6183 -59.3798 58.4188 179.9375 -178.4192 -60.6206 60.8981 58.0012 175.7998 -62.6815 60.8494 -58.359 -178.4817 179.7649 60.5564 -59.5663 -56.3471 -175.5556 64.3217 -179.3475 -59.3094 60.5461 58.2667 178.3047 -61.8398 -57.1689 62.8692 -177.2753 178.2298 57.2146 -60.52 -59.8776 179.1072 61.3725 56.6329 -64.3823 177.8831 -60.3398 60.1835 179.9141 61.1726 -178.304 -58.5734 178.0485 -61.4282 58.3024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 174 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 29 29 29 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= 6555 NPrTT= 32198 LenC2= 5583 LenP2D= 17895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 3.39D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00249 0.00416 0.00447 0.00464 0.00496 0.00541 0.01146 0.01328 0.01391 0.03624 0.03638 0.04296 0.04634 0.04810 0.04906 0.04918 0.05369 0.05494 0.05568 0.05612 0.05762 0.05824 0.06180 0.07074 0.07382 0.08153 0.08313 0.08357 0.08716 0.11031 0.11167 0.11326 0.12179 0.12202 0.13454 0.13639 0.14123 0.14366 0.16000 0.16002 0.16031 0.16464 0.16784 0.17438 0.19604 0.21091 0.21915 0.21994 0.22132 0.22632 0.23095 0.25419 0.26082 0.29748 0.30139 0.30245 0.30665 0.31850 0.33412 0.33991 0.34017 0.34068 0.34090 0.34095 0.34097 0.34109 0.34219 0.34241 0.34276 0.34290 0.34326 0.34517 0.35058 0.41967 0.42383 0.43595 0.50102 0.53183 0.62526 0.85170 RFO step: Lambda=-8.29909897D-08. 1 2 0.00113621 0.00000089 0.00000067 0.00000005 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 R26 R27 R28 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 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.54496 3.04855 3.05397 3.67083 2.77045 2.78637 2.76201 1.87699 1.88886 2.86375 2.91246 2.10023 2.07911 2.07779 2.10158 2.10048 2.89232 2.92331 2.09176 2.09261 2.10304 2.10230 2.91744 2.09596 2.09599 2.09006 2.09004 2.08833 1.88737 1.89767 1.58839 2.09792 1.98554 1.93512 1.97784 1.86427 1.88378 1.85182 1.92572 1.92794 1.94839 1.92626 1.88425 1.89861 1.79863 1.78906 1.97636 2.00175 1.97538 1.81609 1.92598 1.93440 1.93356 1.94287 1.90967 1.96030 1.89939 1.90143 1.91811 1.91659 1.86546 1.88203 1.91121 1.90952 1.93808 1.93417 1.88875 1.96128 1.91168 1.91095 1.90985 1.90975 1.85743 1.93772 1.93772 1.94289 1.87909 1.88177 1.88202 -0.98580 1.31921 -3.00094 -2.48434 1.69678 -0.35801 1.87267 -0.22940 -2.28419 -0.55554 -2.65761 1.57078 -3.01074 -0.93585 1.18238 3.12544 1.01468 -1.05270 -3.03046 -0.91721 1.16485 -1.25296 0.73553 3.03906 2.93165 -1.36304 0.94049 0.83601 2.82451 -1.15514 1.00813 -1.06157 3.09245 3.06278 0.99308 -1.13609 -1.10025 3.11324 0.98407 3.13589 -1.05340 1.04638 1.00805 3.10194 -1.08146 -1.01994 1.07394 -3.10946 3.13922 1.01260 -1.01799 -1.02681 3.12975 1.09916 1.02052 -1.10610 -3.13668 -1.04880 1.04094 3.13782 1.07887 -3.11459 -1.01770 3.10773 -1.08572 1.01116 0.00011 0.00015 -0.00007 -0.00001 0.00001 0.00001 0.00000 -0.00004 0.00000 0.00000 -0.00003 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00053 0.00023 -0.00014 -0.00011 0.00006 0.00007 -0.00001 -0.00003 -0.00001 -0.00004 0.00003 -0.00001 -0.00001 -0.00003 -0.00006 -0.00005 -0.00003 -0.00001 -0.00001 -0.00001 -0.00005 -0.00005 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00018 0.00006 -0.00023 -0.00017 0.00038 -0.00022 -0.00008 0.00016 0.00013 0.00004 -0.00003 -0.00006 0.00012 0.00004 -0.00011 -0.00005 0.00005 -0.00010 -0.00003 0.00019 -0.00009 -0.00008 -0.00003 -0.00003 0.00000 -0.00002 0.00014 0.00005 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00005 -0.00003 -0.00005 0.00002 0.00002 0.00009 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00119 0.00115 0.00084 -0.00098 -0.00095 -0.00083 -0.00114 -0.00111 -0.00099 -0.00105 -0.00102 -0.00090 0.00002 -0.00004 0.00010 -0.00044 -0.00042 -0.00048 -0.00035 -0.00020 -0.00038 0.00000 0.00002 0.00005 -0.00005 -0.00004 -0.00001 -0.00002 -0.00001 0.00002 -0.00005 0.00003 -0.00014 0.00005 0.00013 -0.00003 0.00010 0.00018 0.00002 -0.00032 -0.00037 -0.00023 -0.00031 -0.00037 -0.00023 -0.00029 -0.00035 -0.00021 -0.00016 -0.00015 -0.00019 -0.00016 -0.00015 -0.00018 -0.00020 -0.00019 -0.00022 0.00012 0.00014 0.00013 0.00012 0.00014 0.00013 0.00015 0.00016 0.00016 0.00020 0.00008 0.00001 0.00001 0.00003 0.00001 -0.00003 -0.00005 0.00000 -0.00001 -0.00008 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00010 0.00000 0.00002 0.00004 -0.00003 -0.00003 -0.00015 -0.00021 -0.00015 0.00008 -0.00002 0.00002 0.00000 0.00007 -0.00008 -0.00001 0.00008 0.00006 -0.00005 -0.00001 0.00008 -0.00003 0.00003 -0.00003 -0.00004 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00003 0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00074 -0.00075 -0.00076 -0.00065 -0.00069 -0.00070 -0.00051 -0.00055 -0.00056 -0.00055 -0.00059 -0.00060 -0.00006 -0.00006 -0.00008 -0.00017 -0.00016 -0.00019 -0.00029 -0.00031 -0.00019 0.00039 0.00037 0.00037 0.00038 0.00036 0.00036 0.00028 0.00026 0.00026 0.00000 0.00001 0.00007 -0.00012 -0.00011 -0.00005 -0.00006 -0.00005 0.00001 -0.00019 -0.00016 -0.00019 -0.00019 -0.00017 -0.00020 -0.00016 -0.00013 -0.00016 0.00005 0.00005 0.00004 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 -0.00009 -0.00009 -0.00009 -0.00007 -0.00007 -0.00007 -0.00009 -0.00009 -0.00009 0.00073 0.00031 -0.00014 -0.00010 0.00009 0.00008 -0.00004 -0.00008 -0.00001 -0.00005 -0.00005 -0.00001 0.00002 -0.00005 -0.00007 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00005 -0.00005 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00004 0.00016 -0.00023 -0.00015 0.00042 -0.00024 -0.00010 0.00001 -0.00007 -0.00011 0.00005 -0.00008 0.00014 0.00004 -0.00004 -0.00012 0.00004 -0.00002 0.00004 0.00014 -0.00010 0.00000 -0.00007 0.00001 -0.00002 -0.00005 0.00012 0.00007 -0.00003 0.00001 -0.00002 0.00000 -0.00004 -0.00003 0.00000 -0.00004 -0.00001 -0.00001 0.00010 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00045 0.00040 0.00008 -0.00163 -0.00164 -0.00154 -0.00165 -0.00165 -0.00155 -0.00160 -0.00161 -0.00151 -0.00004 -0.00010 0.00002 -0.00061 -0.00058 -0.00067 -0.00063 -0.00051 -0.00057 0.00040 0.00039 0.00042 0.00033 0.00032 0.00035 0.00026 0.00025 0.00028 -0.00005 0.00004 -0.00007 -0.00007 0.00002 -0.00008 0.00004 0.00013 0.00003 -0.00051 -0.00054 -0.00043 -0.00051 -0.00054 -0.00043 -0.00045 -0.00048 -0.00037 -0.00011 -0.00011 -0.00014 -0.00012 -0.00011 -0.00015 -0.00017 -0.00017 -0.00020 0.00004 0.00005 0.00004 0.00005 0.00006 0.00006 0.00006 0.00007 0.00007 3.54569 3.04886 3.05384 3.67073 2.77054 2.78645 2.76197 1.87691 1.88885 2.86371 2.91241 2.10022 2.07913 2.07774 2.10151 2.10044 2.89231 2.92329 2.09175 2.09260 2.10299 2.10225 2.91743 2.09594 2.09597 2.09005 2.09003 2.08833 1.88741 1.89782 1.58816 2.09776 1.98597 1.93487 1.97774 1.86429 1.88371 1.85171 1.92577 1.92786 1.94853 1.92630 1.88421 1.89849 1.79867 1.78904 1.97640 2.00190 1.97527 1.81609 1.92591 1.93441 1.93354 1.94282 1.90980 1.96037 1.89936 1.90144 1.91809 1.91660 1.86543 1.88200 1.91121 1.90948 1.93807 1.93416 1.88884 1.96125 1.91171 1.91095 1.90985 1.90974 1.85744 1.93771 1.93772 1.94290 1.87910 1.88176 1.88201 -0.98535 1.31962 -3.00086 -2.48597 1.69514 -0.35955 1.87103 -0.23105 -2.28574 -0.55714 -2.65922 1.56927 -3.01078 -0.93595 1.18240 3.12483 1.01410 -1.05336 -3.03109 -0.91772 1.16427 -1.25257 0.73592 3.03948 2.93198 -1.36272 0.94084 0.83627 2.82476 -1.15487 1.00808 -1.06153 3.09238 3.06271 0.99310 -1.13618 -1.10021 3.11337 0.98409 3.13539 -1.05394 1.04595 1.00755 3.10140 -1.08189 -1.02039 1.07346 -3.10983 3.13911 1.01249 -1.01813 -1.02693 3.12964 1.09901 1.02035 -1.10626 -3.13689 -1.04876 1.04098 3.13786 1.07892 -3.11452 -1.01764 3.10779 -1.08565 1.01123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000018 0.005771 0.001136 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.058318e-07 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 R26 R27 R28 1 1 1 1 2 2 3 3 4 7 7 7 8 8 9 9 10 10 10 10 11 11 12 12 12 13 13 13 4 5 6 8 9 11 7 25 29 8 9 14 15 16 17 18 11 12 19 20 21 22 13 23 24 26 27 28 1.8759 1.6132 1.6161 1.9425 1.4661 1.4745 1.4616 0.9933 0.9995 1.5154 1.5412 1.1114 1.1002 1.0995 1.1121 1.1115 1.5305 1.5469 1.1069 1.1074 1.1129 1.1125 1.5438 1.1091 1.1092 1.106 1.106 1.1051 -DE/DX = 0.0001|-DE/DX = 0.0002|-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|-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 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 4 4 5 5 6 9 7 1 3 3 3 8 8 9 1 1 1 7 7 15 2 2 2 7 7 17 11 11 11 12 12 19 2 2 2 10 10 21 10 10 10 13 13 23 12 12 12 26 26 27 1 1 1 1 1 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 5 6 8 6 8 8 11 25 29 8 9 14 9 14 14 7 15 16 15 16 16 7 17 18 17 18 18 12 19 20 19 20 20 10 21 22 21 22 22 13 23 24 23 24 24 26 27 28 27 28 28 108.1382 108.7284 91.008 120.2018 113.7632 110.874 113.3219 106.815 107.9327 106.1017 110.3356 110.4626 111.6346 110.3669 107.9595 108.7823 103.0541 102.5053 113.2371 114.6921 113.1807 104.0543 110.3505 110.8331 110.7849 111.3183 109.4161 112.317 108.8271 108.944 109.8994 109.8127 106.8831 107.8325 109.5044 109.4076 111.0436 110.8199 108.2172 112.3732 109.5313 109.4893 109.4263 109.4205 106.4228 111.0229 111.023 111.3197 107.6639 107.8175 107.8319 -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 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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 5 6 8 4 4 4 5 5 5 6 6 6 11 11 11 9 9 9 25 25 25 3 3 3 9 9 9 14 14 14 3 3 3 8 8 8 14 14 14 12 12 12 19 19 19 20 20 20 11 11 11 19 19 19 20 20 20 10 10 10 23 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 11 11 11 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 29 29 29 7 15 16 7 15 16 7 15 16 7 17 18 10 21 22 8 9 14 1 15 16 1 15 16 1 15 16 2 17 18 2 17 18 2 17 18 2 21 22 2 21 22 2 21 22 13 23 24 13 23 24 13 23 24 26 27 28 26 27 28 26 27 -56.4824 75.5854 -171.941 -142.3419 97.2181 -20.5127 107.2962 -13.1437 -130.8746 -31.8302 -152.2701 89.999 -172.5027 -53.6202 67.7456 179.0747 58.1368 -60.315 -173.6323 -52.5525 66.7408 -71.7895 42.1428 174.1256 167.9712 -78.0965 53.8863 47.9 161.8323 -66.1849 57.7618 -60.8235 177.1841 175.4842 56.899 -65.0934 -63.0395 178.3752 56.3828 179.6735 -60.3556 59.9532 57.7571 177.728 -61.9632 -58.4384 61.5324 -178.1588 179.8639 58.0175 -58.3266 -58.832 179.3215 62.9774 58.4717 -63.3747 -179.7188 -60.0916 59.6412 179.7839 61.8145 -178.4527 -58.3099 178.0597 -62.2074 -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|-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 0 0 0 0 196.1368999999999 AuxInfo=1/0/N:13,12,10,11,9,8,7,3,4,5,6,2,1/E:(10,11)/CRV:10.1,11.1/rA:29SOOOO1O1CCCCCCCHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s3;s1s7;s2s7;;s2s10;s10;s12;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.138914 0.000000 3.024248 2.815063 0.000000 1.630749 6.296599 4.336412 0.000000 1.450701 5.359537 2.709727 2.508035 0.000000 1.450861 5.537014 3.811288 2.507563 2.533359 0.000000 2.725153 2.414636 1.428403 3.949969 3.125231 3.263936 0.000000 1.767753 3.761774 2.392205 2.554364 2.623695 2.621595 1.522256 0.000000 4.100928 1.423829 2.398398 5.056469 4.529140 4.645130 1.525998 2.513026 0.000000 7.524168 2.393934 4.999658 8.681917 7.659993 7.843541 4.803941 6.139115 3.683293 0.000000 6.397041 1.420331 4.134058 7.405487 6.674724 6.815495 3.695541 4.862504 2.350077 1.522181 0.000000 8.876776 3.755590 6.410520 9.925897 9.062310 9.223060 6.154636 7.381709 4.870898 1.526067 2.522109 0.000000 10.037327 4.911625 7.428478 11.193484 10.119383 10.320207 7.320304 8.649388 6.169904 2.518037 3.872868 1.520308 0.000000 2.926688 2.656626 2.039979 4.331491 3.442949 2.957502 1.095738 2.172788 2.169310 4.896584 3.982045 6.305911 7.365073 0.000000 2.325788 4.072019 2.637208 2.621510 2.831444 3.498713 2.161279 1.096041 2.765338 6.366230 5.024597 7.516081 8.830268 3.077475 0.000000 2.347496 4.094600 3.355071 2.756888 3.527151 2.768568 2.174779 1.094237 2.784599 6.378891 5.031725 7.523049 8.850104 2.548151 1.786677 0.000000 4.399957 2.053242 2.640807 5.126130 4.679607 5.217843 2.162307 2.762689 1.096868 3.991564 2.601598 5.012529 6.364796 3.074096 2.561678 3.142045 0.000000 4.411887 2.068044 3.350134 5.197693 5.132059 4.761073 2.160975 2.753427 1.096283 3.989394 2.583746 5.000771 6.373733 2.533503 3.114167 2.573831 1.786525 0.000000 7.548289 2.630065 5.173220 8.808274 7.747346 7.668336 4.887861 6.285548 3.964927 1.097166 2.152135 2.166459 2.769080 4.731887 6.688863 6.468187 4.526313 4.173443 0.000000 7.547313 2.618387 4.766694 8.765484 7.473095 7.963922 4.892148 6.286437 3.955647 1.097270 2.149608 2.165871 2.742873 5.046897 6.446883 6.701686 4.149421 4.516659 1.750722 0.000000 6.611688 2.064074 4.309658 7.467561 6.804973 7.233834 4.018254 5.008839 2.600728 2.159311 1.096265 2.763861 4.164848 4.554707 4.928917 5.241586 2.367816 2.934440 3.062968 2.502929 0.000000 6.598832 2.065337 4.748993 7.506496 7.096120 6.886242 3.998427 4.995021 2.602407 2.158449 1.096401 2.772618 4.188804 4.180553 5.236177 4.922361 2.980718 2.350101 2.498069 3.060419 1.783036 0.000000 9.042793 4.048985 6.539896 9.980186 9.173314 9.545020 6.362123 7.485396 5.000147 2.160847 2.746118 1.096335 2.144891 6.690350 7.459316 7.667132 4.899257 5.187645 3.072350 2.529149 2.533068 3.094742 0.000000 9.063200 4.071954 6.856614 10.043129 9.415103 9.314991 6.377341 7.508953 5.032053 2.160383 2.771717 1.096219 2.147394 6.468243 7.698032 7.490313 5.252824 4.919763 2.509681 3.071412 3.120618 2.570475 1.764975 0.000000 3.904567 2.405095 0.972519 5.284930 3.546563 4.508377 1.953488 3.233867 2.525445 4.332213 3.715997 5.788619 6.682434 2.280452 3.521131 4.090999 2.868386 3.535776 4.463699 3.988091 3.990846 4.460144 5.985338 6.321798 0.000000 10.092017 5.059981 7.310954 11.290410 10.016367 10.454416 7.414937 8.786628 6.365621 2.781235 4.184013 2.168661 1.094636 7.508632 8.914711 9.116304 6.485956 6.743518 3.134683 2.553371 4.364313 4.738462 2.500357 3.066039 6.505127 0.000000 10.110380 5.078156 7.596509 11.346902 10.239066 10.243395 7.427961 8.807234 6.391268 2.779639 4.201291 2.168401 1.094729 7.309796 9.117194 8.968037 6.759265 6.539425 2.579787 3.091989 4.732443 4.413090 3.064187 2.504653 6.816556 1.774754 0.000000 10.977118 5.838260 8.406249 12.068998 11.094951 11.280221 8.252370 9.523426 7.017706 3.468524 4.674676 2.159113 1.094477 8.336063 9.655813 9.671347 7.139888 7.142120 3.769869 3.751427 4.838636 4.862330 2.472333 2.473625 7.694441 1.771900 1.771990 0.000000 2.239798 6.474833 4.439278 0.986157 2.682369 3.388076 4.233752 2.847885 5.209933 8.823681 7.518668 10.019874 11.308586 4.815450 2.514989 3.197010 5.071253 5.442165 9.065107 8.847670 7.438820 7.689538 9.968697 10.189982 5.411535 11.355478 11.551947 12.157406 0.000000 2.6676326 0.1844328 0.1818420 -18.75746 -9.98084 -9.96131 -9.95219 -9.95088 -9.89816 -9.89647 -9.88416 -7.94954 -5.96883 -5.96784 -5.96430 -1.11747 -0.98756 -0.98299 -0.97548 -0.95439 -0.77403 -0.73976 -0.69901 -0.65843 -0.62149 -0.57821 -0.56569 -0.53429 -0.53075 -0.50228 -0.46778 -0.45883 -0.45346 -0.44277 -0.42991 -0.41305 -0.40097 -0.38977 -0.38575 -0.37563 -0.36806 -0.35782 -0.32515 -0.31520 -0.31301 -0.30315 -0.29909 -0.29494 -0.29114 -0.28658 -0.27163 -0.26201 -0.25905 -0.22864 -0.22554 -0.03246 0.01063 0.02461 0.03665 0.05843 0.07072 0.07859 0.08770 0.08864 0.09649 0.11312 0.11627 0.12516 0.13335 0.14019 0.14925 0.15517 0.15670 0.17299 0.17422 0.18067 0.18283 0.18956 0.20053 0.20356 0.22431 0.23547 0.24243 0.25281 0.26392 0.27082 0.27907 0.28553 0.30146 0.31228 0.32284 0.34859 0.34987 0.36499 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0.00140 -0.00942 -0.01638 -0.03569 -0.00647 0.00243 -0.04273 -0.00028 -0.00147 -0.01671 -0.00826 -0.02579 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74093 1.22755 0.97478 1.00702 1.17268 0.33572 1.79911 1.79932 1.80034 0.20857 0.20788 0.20739 0.74089 0.74276 0.75510 0.45000 0.32182 0.26421 1.13226 0.85949 0.93537 0.89968 0.95744 1.18479 1.31658 0.13880 0.39469 0.44648 1.13229 0.85951 0.94277 0.91099 1.17203 1.02768 1.26752 0.36894 0.26214 0.47549 1.13231 0.85945 0.93641 0.94409 1.22231 1.21785 1.03518 0.48997 0.48050 0.27888 1.13259 0.85896 0.96485 1.01409 1.22668 1.00092 1.16674 0.45660 0.28067 0.41625 1.13259 0.85899 0.96392 1.01768 1.22210 1.23861 0.93391 0.46566 0.44909 0.25273 1.17435 0.81408 0.74133 0.54377 0.88353 0.76728 0.93229 0.06345 0.01404 0.12242 1.17413 0.81402 0.72390 0.73296 0.85755 0.93155 0.95607 0.07581 0.19298 0.24892 1.17433 0.81410 0.74687 0.58215 0.79690 0.88546 0.94416 0.00767 0.14263 0.17097 1.17424 0.81420 0.72722 0.60035 0.86265 0.89693 0.92518 0.04717 0.14508 0.19018 1.17435 0.81413 0.74814 0.58555 0.77092 0.89906 0.94635 0.00494 0.13611 0.17312 1.17425 0.81431 0.72573 0.58724 0.86221 0.89824 0.91893 0.05494 0.14569 0.17407 1.17421 0.81435 0.72680 0.67093 0.89631 0.90636 0.92169 0.17011 0.19119 0.21906 0.51703 0.22624 0.50604 0.23370 0.50341 0.20700 0.51821 0.27765 0.52043 0.29715 0.51578 0.27105 0.51583 0.27504 0.52239 0.29141 0.52236 0.28799 0.51886 0.28413 0.51888 0.28179 0.48883 0.14029 0.51510 0.27036 0.51508 0.27019 0.51568 0.26391 0.47013 0.13429 5.4858 -3.9836 -3.2162 7.5038 -100.5333 -89.2318 -87.1916 7.2622 13.0973 4.5479 -8.2144 3.0871 5.1273 7.2622 13.0973 4.5479 149.0820 3.3881 -18.0724 33.6987 -21.2960 -67.7954 11.8744 -3.6974 4.3339 -16.8110 -7298.5214 -368.3863 -267.1603 -30.9966 269.6885 8.8560 -12.1589 76.2700 5.5773 -1308.9482 -1180.1201 -108.0594 49.0799 -12.7371 15.3320 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 0 0 0 0 196.1368999999999 AuxInfo=1/0/N:13,12,10,11,9,8,7,3,4,5,6,2,1/E:(10,11)/CRV:10.1,11.1/rA:29SOOOO1O1CCCCCCCHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s3;s1s7;s2s7;;s2s10;s10;s12;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.174470 0.000000 3.197393 2.757930 0.000000 1.875911 6.243650 4.770871 0.000000 1.613223 6.157241 3.684420 2.829442 0.000000 1.616093 5.146375 3.521648 2.842114 2.799509 0.000000 2.822329 2.371085 1.461593 3.988208 3.871370 3.113683 0.000000 1.942518 3.746057 2.379367 2.724084 2.983517 2.936372 1.515433 0.000000 4.234100 1.466057 2.465204 5.053818 5.275426 4.549422 1.541209 2.528650 0.000000 7.554407 2.428765 4.852248 8.660756 8.459207 7.363750 4.779908 6.165304 3.771800 0.000000 6.555029 1.474485 4.080309 7.481821 7.512694 6.593536 3.736147 4.961745 2.456630 1.530550 0.000000 8.998115 3.825961 6.290693 10.005831 9.896655 8.867869 6.188841 7.492315 5.008168 1.546948 2.556128 0.000000 10.088034 4.996389 7.286537 11.220419 10.943704 9.801558 7.337580 8.730147 6.317704 2.567997 3.932072 1.543842 0.000000 2.878823 2.606570 2.123023 4.021959 4.160557 2.578923 1.111395 2.168888 2.160289 4.880972 4.027815 6.345899 7.383565 0.000000 2.439121 4.191823 2.536557 3.180902 2.884169 3.734903 2.196051 1.100217 2.969173 6.517111 5.281157 7.774304 9.039546 3.093159 0.000000 2.430486 4.148098 3.380201 2.408079 3.663207 3.321189 2.213052 1.099518 2.798226 6.532233 5.225565 7.774880 9.084181 2.611493 1.836240 0.000000 4.635115 2.126052 2.746278 5.387579 5.436200 5.256840 2.197400 2.772826 1.112109 4.085803 2.680023 5.140556 6.525390 3.096480 2.795542 3.082319 0.000000 4.529976 2.131643 3.435634 4.975201 5.772308 4.775697 2.203722 2.845716 1.111524 4.169165 2.797445 5.264910 6.628190 2.492527 3.454249 2.674148 1.814970 0.000000 7.522731 2.640280 5.053848 8.619065 8.543562 7.104497 4.863617 6.307236 4.027756 1.106911 2.159005 2.187225 2.808961 4.709132 6.822657 6.625513 4.598379 4.290539 0.000000 7.479547 2.647880 4.529710 8.772796 8.208146 7.308123 4.793845 6.209829 4.024344 1.107362 2.160855 2.186447 2.804949 4.965800 6.461420 6.748307 4.252884 4.665346 1.778614 0.000000 6.800447 2.123288 4.214477 7.707508 7.594856 7.077783 4.034434 5.081186 2.703617 2.191880 1.112881 2.827478 4.260073 4.584120 5.171242 5.389512 2.447123 3.175958 3.095678 2.526118 0.000000 6.858569 2.121761 4.788841 7.539909 7.970551 6.874062 4.128048 5.211481 2.718964 2.188748 1.112490 2.820668 4.255467 4.310521 5.631415 5.243100 3.023326 2.596149 2.523427 3.094954 1.802838 0.000000 9.213500 4.136488 6.410623 10.209392 9.997577 9.266059 6.402381 7.603895 5.156426 2.184141 2.788256 1.109135 2.180058 6.739506 7.733898 7.915432 5.046815 5.493503 3.101064 2.541698 2.601758 3.150090 0.000000 9.251057 4.133854 6.792401 10.081106 10.276747 9.108173 6.457313 7.686851 5.162591 2.183609 2.790038 1.109151 2.179994 6.554906 8.041302 7.814984 5.344952 5.183528 2.539486 3.100331 3.161040 2.596274 1.776515 0.000000 4.078065 2.285822 0.993262 5.655658 4.601838 4.127196 1.990667 3.237440 2.557459 4.070345 3.544699 5.533466 6.420416 2.403144 3.456451 4.142321 2.924052 3.578491 4.259939 3.643552 3.768436 4.381992 5.708513 6.120921 0.000000 10.082828 5.152329 7.124663 11.356974 10.801077 9.811242 7.395480 8.809963 6.516737 2.835049 4.256074 2.198142 1.106014 7.489683 9.046350 9.288032 6.673333 6.994155 3.174249 2.619928 4.475123 4.819006 2.544337 3.106772 6.207384 0.000000 10.113182 5.146765 7.467655 11.237569 11.057099 9.656749 7.439566 8.878631 6.518772 2.831501 4.255125 2.198135 1.106003 7.318888 9.308765 9.199103 6.900514 6.749697 2.620558 3.163490 4.822304 4.473495 3.106875 2.546822 6.586172 1.785738 0.000000 11.085549 5.943394 8.286443 12.157804 11.944578 10.844533 8.304223 9.653666 7.192525 3.531980 4.750610 2.201196 1.105098 8.388245 9.928205 9.960782 7.319756 7.439903 3.823359 3.821841 4.952230 4.945055 2.525774 2.523324 7.443903 1.786755 1.786910 0.000000 2.381760 7.141703 5.513036 0.999543 2.976324 3.134659 4.853581 3.640462 6.005174 9.552424 8.420454 10.928247 12.105217 4.802918 4.026905 3.405423 6.354533 5.944786 9.468482 9.628530 8.666189 8.495792 11.153656 11.019110 6.400271 12.215944 12.088757 13.062930 0.000000 2.1702042 0.1787396 0.1756962 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= 161 162 162 162 162 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6555 NPrTT= 32198 LenC2= 5523 LenP2D= 17553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 3.78D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 29 MxSgA2= 29. 1 Closed 1 0 1 -1048.76208928416 -1048.76442895463 -0.002339670471 -1049.21158373278 -0.447154778147 -1049.26970083790 -0.058117105121 -1049.36205869942 -0.092357861521 -1049.37078534458 -0.008726645162 -1049.37349395696 -0.002708612380 -1049.37375544727 -0.000261490306 -1049.37376395925 -0.000008511982 -1049.37380908379 -0.000045124535 -1049.37380890202 0.000000181771 -1049.37380931962 -0.000000417608 -1049.37380931652 0.000000003099 -1049.37380936192 -0.000000045395 -1049.37380936323 -0.000000001314 -1049.37380936330 -0.000000000063 -1049.37380936331 -0.000000000008 -1049.37380936 17 1.047417993916e+03 -4.435643289101e+03 1.356806115757e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 939524096 MDV= 833776369 LenX= 833776369 LenY= 833747028 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.15826965e+00 -1.56728184e+00 -1.26533234e+00 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 16 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.052639601 -0.048956700 -0.039399082 -0.012767355 0.025877936 0.016679116 -0.013137685 0.013579853 -0.017808647 -0.065647895 -0.062858508 -0.034759897 -0.014470452 0.154399962 -0.073128524 -0.028842480 -0.019365753 0.165027197 0.009687927 -0.004088947 0.001866797 0.046977240 -0.021473281 -0.013974996 -0.012017211 -0.013281620 0.001805922 -0.004355291 -0.000981630 -0.000864405 0.019273848 0.002506352 0.000792829 -0.000944417 0.001745618 0.000769487 0.005766755 -0.000679036 -0.000061839 0.000841020 -0.008239376 0.012371431 0.002497363 0.000456082 -0.004999211 -0.001385146 -0.003292454 0.003077063 -0.004507724 -0.002818951 -0.011068813 -0.000379411 -0.012394592 0.003191809 -0.000647689 -0.000567261 0.006649066 -0.000511273 0.005423168 -0.004117557 0.001953076 -0.003688864 -0.011507883 0.001426391 -0.011297394 0.003171695 -0.000456856 -0.002542666 -0.007758942 -0.000017224 -0.007775098 0.002343066 0.014321816 0.009978076 0.002341356 0.000317037 0.006719699 -0.002441162 0.000634950 0.001963480 0.006832257 0.007555090 -0.001160929 -0.000733269 -0.003804005 0.002812836 -0.004294863 0.165027197 0.030544176 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1049.46771776187 -1049.46772877296 -0.000011011088 -1049.46772848335 0.000000289613 -1049.46772882169 -0.000000338341 -1049.46772885847 -0.000000036781 -1049.46772886973 -0.000000011260 -1049.46772887180 -0.000000002072 -1049.46772887190 -0.000000000098 -1049.46772887189 0.000000000015 -1049.46772887 9 1.045404449140e+03 -4.351776474047e+03 1.316709423556e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 939524096 MDV= 833776369 LenX= 833776369 LenY= 833747028 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= 14535 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 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 V V V -88.313938 -18.800557 -18.787020 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41.39813 41.44167 41.49258 41.51567 191.44168 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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|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|V|V|V -88.31394 -18.80056 -18.78702 -18.78419 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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 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74110 1.22729 0.97831 1.00519 1.17418 0.52036 1.79766 1.79492 1.79664 0.20976 0.20978 0.20816 0.69873 0.66521 0.70537 0.50049 0.41729 0.28817 1.13238 0.85940 0.94128 0.91959 0.94128 1.19217 1.27810 0.17221 0.41694 0.44279 1.13235 0.85947 0.94461 0.92398 1.13554 1.02923 1.27433 0.35648 0.30143 0.48730 1.13263 0.85925 0.96124 0.95839 1.02449 1.01083 1.30910 0.32284 0.44098 0.56849 1.13290 0.85885 0.98554 1.01506 1.12835 1.04739 1.07625 0.45306 0.38671 0.41358 1.13289 0.85886 0.98370 1.01916 1.19170 1.19711 0.86531 0.48543 0.46973 0.30545 1.17440 0.81411 0.74131 0.55450 0.87089 0.74632 0.94496 0.03747 0.00611 0.14679 1.17438 0.81397 0.73180 0.78653 0.79166 0.91473 0.92392 0.07123 0.21899 0.19995 1.17441 0.81415 0.74450 0.61205 0.77444 0.88602 0.92656 0.02689 0.14455 0.17257 1.17428 0.81423 0.72647 0.61125 0.85597 0.89440 0.91532 0.04969 0.14846 0.18121 1.17445 0.81416 0.74698 0.60738 0.73348 0.90815 0.93166 0.01023 0.14330 0.16844 1.17430 0.81433 0.72410 0.60720 0.84885 0.89468 0.90762 0.06158 0.14957 0.16359 1.17426 0.81438 0.72522 0.68487 0.89258 0.89901 0.90947 0.17981 0.19301 0.21096 0.50558 0.23061 0.50005 0.19963 0.50111 0.19007 0.51124 0.28348 0.51212 0.29029 0.51126 0.27702 0.51163 0.28302 0.51465 0.29593 0.51481 0.29542 0.51364 0.29238 0.51362 0.29215 0.47596 0.15392 0.51054 0.27648 0.51051 0.27617 0.51099 0.27006 0.47495 0.14690 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 26 27 28 29 S O O O O O C C C C C C C H H H H H H H H H H H H H H H H 1.061373 -0.296138 -0.444710 -0.588239 -0.497681 -0.509342 -0.036872 -0.627159 -0.276144 -0.371286 -0.238234 -0.345821 -0.683567 0.263810 0.300321 0.308818 0.205285 0.197590 0.211719 0.205355 0.189422 0.189774 0.193978 0.194229 0.370122 0.212980 0.213320 0.218951 0.378145 0.00000 1.90977997e+00 -1.68440357e+00 -4.88876581e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8542 -4.2813 -1.2426 6.5907 -85.1880 -90.8583 -91.8620 10.5085 -2.0580 1.9897 4.1148 -1.5556 -2.5592 10.5085 -2.0580 1.9897 41.2366 -6.0355 6.3593 40.2965 -51.9030 22.2565 30.1853 -9.5797 8.3515 -3.9642 -6561.3675 -433.7195 -324.1915 262.7047 -244.4332 57.2984 -18.0186 -50.8182 -15.2551 -1366.4104 -1312.1981 -137.5783 -5.3996 -41.1162 36.6607 0 -1049.4677289 6.554E-9 3.356E-5 3.0592383,-1.1565324,-1.9027059,7.81278,-1.5300873,1.4793057 C01 [X(C7H16O5S1)] 1.90978 -1.6844036 -0.4888766 @ 0.000157827 0.000006613 0.000136487 0.000006686 0.000017734 0.000016829 0.000039710 -0.000000301 0.000003286 -0.000064662 -0.000100105 -0.000005690 -0.000070445 0.000103205 -0.000089954 -0.000015922 -0.000013115 -0.000065940 0.000017694 -0.000035184 -0.000015555 -0.000011303 -0.000014365 0.000030332 -0.000020362 -0.000008042 -0.000014707 0.000013031 -0.000006846 -0.000009748 -0.000002016 -0.000024460 -0.000018607 -0.000007561 -0.000003334 0.000000890 -0.000003144 0.000007609 0.000002745 0.000007172 0.000012925 -0.000005806 -0.000004443 -0.000006444 -0.000007691 0.000004101 0.000010175 -0.000007117 -0.000001361 0.000008234 0.000020195 -0.000004560 0.000007215 0.000008158 -0.000002183 0.000008123 -0.000002207 -0.000000677 0.000000229 0.000000292 0.000000467 0.000003196 0.000013981 0.000000691 0.000014980 0.000008093 0.000001141 -0.000000219 0.000008311 0.000001044 0.000009570 0.000002587 -0.000046601 -0.000004646 -0.000007759 0.000000671 -0.000003112 -0.000002251 0.000000054 0.000004888 -0.000005748 -0.000001765 0.000004121 0.000002192 0.000006715 0.000001357 0.000004400 196.1368999999999 AuxInfo=1/0/N:13,12,10,11,9,8,7,3,4,5,6,2,1/E:(10,11)/CRV:10.1,11.1/rA:29SOOOO1O1CCCCCCCHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s3;s1s7;s2s7;;s2s10;s10;s12;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000100902 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C7H16O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.1368999999999 0 1 AuxInfo=1/0/N:13,12,10,11,9,8,7,3,4,5,6,2,1/E:(10,11)/CRV:10.1,11.1/rA:29SOOOO1O1CCCCCCCHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s3;s1s7;s2s7;;s2s10;s10;s12;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5092.inp" -scrdir="/scratch/" chk=000100902-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 000100902 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 32 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 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| 0.000150 0.000034 0.102725 0.031895 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.910937e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 940.1948859451 170 388 170 57 57 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 29 29 29 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 0 0 0 0 196.1368999999999 AuxInfo=1/0/N:13,12,10,11,9,8,7,3,4,5,6,2,1/E:(10,11)/CRV:10.1,11.1/rA:29SOOOO1O1CCCCCCCHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s3;s1s7;s2s7;;s2s10;s10;s12;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.174470 0.000000 3.197393 2.757929 0.000000 1.875911 6.243650 4.770871 0.000000 1.613223 6.157241 3.684420 2.829443 0.000000 1.616094 5.146375 3.521648 2.842115 2.799509 0.000000 2.822329 2.371085 1.461593 3.988208 3.871370 3.113683 0.000000 1.942518 3.746057 2.379367 2.724084 2.983517 2.936372 1.515433 0.000000 4.234100 1.466057 2.465204 5.053818 5.275426 4.549422 1.541209 2.528650 0.000000 7.554407 2.428764 4.852247 8.660755 8.459206 7.363749 4.779907 6.165303 3.771800 0.000000 6.555028 1.474485 4.080309 7.481821 7.512693 6.593536 3.736146 4.961745 2.456629 1.530550 0.000000 8.998114 3.825961 6.290693 10.005831 9.896655 8.867868 6.188841 7.492315 5.008168 1.546948 2.556128 0.000000 10.088034 4.996388 7.286537 11.220418 10.943704 9.801558 7.337579 8.730147 6.317704 2.567997 3.932073 1.543843 0.000000 2.878823 2.606570 2.123023 4.021959 4.160557 2.578923 1.111396 2.168887 2.160289 4.880972 4.027815 6.345898 7.383565 0.000000 2.439121 4.191822 2.536557 3.180902 2.884169 3.734903 2.196051 1.100217 2.969173 6.517110 5.281157 7.774304 9.039546 3.093159 0.000000 2.430485 4.148098 3.380200 2.408079 3.663207 3.321189 2.213052 1.099518 2.798226 6.532233 5.225564 7.774879 9.084180 2.611492 1.836240 0.000000 4.635115 2.126053 2.746278 5.387578 5.436200 5.256840 2.197400 2.772826 1.112109 4.085803 2.680023 5.140556 6.525391 3.096480 2.795541 3.082318 0.000000 4.529976 2.131643 3.435634 4.975201 5.772308 4.775697 2.203722 2.845716 1.111524 4.169165 2.797445 5.264910 6.628190 2.492527 3.454249 2.674148 1.814971 0.000000 7.522731 2.640280 5.053848 8.619065 8.543562 7.104496 4.863616 6.307236 4.027756 1.106910 2.159006 2.187225 2.808960 4.709132 6.822657 6.625512 4.598379 4.290539 0.000000 7.479547 2.647879 4.529710 8.772796 8.208146 7.308123 4.793844 6.209829 4.024344 1.107361 2.160855 2.186447 2.804949 4.965800 6.461420 6.748306 4.252884 4.665346 1.778614 0.000000 6.800446 2.123288 4.214477 7.707508 7.594856 7.077782 4.034433 5.081186 2.703617 2.191880 1.112880 2.827478 4.260073 4.584120 5.171241 5.389511 2.447123 3.175957 3.095678 2.526118 0.000000 6.858569 2.121761 4.788840 7.539909 7.970551 6.874061 4.128047 5.211481 2.718963 2.188748 1.112489 2.820667 4.255467 4.310521 5.631414 5.243100 3.023326 2.596149 2.523427 3.094953 1.802838 0.000000 9.213499 4.136487 6.410622 10.209392 9.997576 9.266058 6.402380 7.603895 5.156426 2.184141 2.788256 1.109135 2.180058 6.739505 7.733897 7.915431 5.046815 5.493503 3.101064 2.541698 2.601758 3.150089 0.000000 9.251057 4.133854 6.792400 10.081106 10.276746 9.108172 6.457313 7.686851 5.162591 2.183610 2.790038 1.109150 2.179994 6.554905 8.041301 7.814984 5.344953 5.183528 2.539486 3.100330 3.161040 2.596274 1.776515 0.000000 4.078064 2.285822 0.993262 5.655657 4.601838 4.127196 1.990667 3.237440 2.557459 4.070345 3.544700 5.533466 6.420416 2.403144 3.456451 4.142321 2.924053 3.578491 4.259939 3.643553 3.768437 4.381992 5.708513 6.120921 0.000000 10.082829 5.152329 7.124663 11.356974 10.801077 9.811242 7.395480 8.809963 6.516738 2.835049 4.256075 2.198142 1.106014 7.489683 9.046350 9.288032 6.673334 6.994155 3.174249 2.619928 4.475124 4.819006 2.544338 3.106772 6.207384 0.000000 10.113182 5.146765 7.467655 11.237568 11.057098 9.656749 7.439565 8.878631 6.518772 2.831501 4.255126 2.198135 1.106003 7.318888 9.308765 9.199102 6.900515 6.749697 2.620558 3.163490 4.822305 4.473495 3.106875 2.546822 6.586172 1.785738 0.000000 11.085549 5.943393 8.286442 12.157803 11.944577 10.844533 8.304222 9.653666 7.192525 3.531980 4.750610 2.201196 1.105098 8.388245 9.928204 9.960781 7.319756 7.439902 3.823358 3.821841 4.952231 4.945055 2.525774 2.523324 7.443903 1.786755 1.786909 0.000000 2.381760 7.141703 5.513036 0.999544 2.976324 3.134660 4.853582 3.640463 6.005174 9.552424 8.420454 10.928247 12.105217 4.802918 4.026906 3.405424 6.354533 5.944786 9.468482 9.628530 8.666189 8.495793 11.153655 11.019111 6.400271 12.215945 12.088757 13.062930 0.000000 C7H16O5S 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 0 0 0 0 196.1368999999999 AuxInfo=1/0/N:13,12,10,11,9,8,7,3,4,5,6,2,1/E:(10,11)/CRV:10.1,11.1/rA:29SOOOO1O1CCCCCCCHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s3;s1s7;s2s7;;s2s10;s10;s12;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1702041 0.1787396 0.1756962 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= 6555 NPrTT= 32198 LenC2= 5523 LenP2D= 17553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 3.78D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 29 MxSgA2= 29. 1 Closed 1 0 1 -1048.82843554418 -1049.02419252646 -0.195756982287 -1048.69354125936 0.330651267108 -1048.65641029855 0.037130960810 -1049.44910571667 -0.792695418122 -1049.44839641299 0.000709303681 -1049.46429431254 -0.015897899555 -1049.46698141889 -0.002687106352 -1049.46772705396 -0.000745635064 -1049.46773690764 -0.000009853683 -1049.46773840595 -0.000001498305 -1049.46766154959 0.000076856360 -1049.46766159766 -0.000000048077 -1049.46766168530 -0.000000087632 -1049.46766166753 0.000000017763 -1049.46766174329 -0.000000075759 -1049.46766174539 -0.000000002094 -1049.46766174570 -0.000000000319 -1049.46766174575 -0.000000000047 -1049.46766174575 0.000000000002 -1049.46766175 20 1.045404612840e+03 -4.351776858435e+03 1.316709697904e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248032. IVT= 107632 IEndB= 107632 NGot= 939524096 MDV= 833776085 LenX= 833776085 LenY= 833746744 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= 14535 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108149013. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.16D-15 1.11D-09 XBig12= 2.01D+02 8.64D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.16D-15 1.11D-09 XBig12= 2.05D+02 4.04D+00. 87 vectors produced by pass 2 Test12= 7.16D-15 1.11D-09 XBig12= 8.70D-01 1.82D-01. 87 vectors produced by pass 3 Test12= 7.16D-15 1.11D-09 XBig12= 3.29D-04 1.82D-03. 52 vectors produced by pass 4 Test12= 7.16D-15 1.11D-09 XBig12= 3.24D-08 1.97D-05. 6 vectors produced by pass 5 Test12= 7.16D-15 1.11D-09 XBig12= 1.96D-12 1.41D-07. 2 vectors produced by pass 6 Test12= 7.16D-15 1.11D-09 XBig12= 2.57D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 408 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.969 1.625 107.808 -1.137 0.632 99.932 223.249 1.321 230.928 -23.289 5.383 230.029 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1047.099S 2017-07-25T03:20:03.000+02:00 -88.31394 -18.80055 -18.78700 -18.78419 -18.78412 -18.77200 -9.98435 -9.97121 -9.97037 -9.95875 -9.90584 -9.90407 -9.89072 -7.90449 -5.92428 -5.92338 -5.92123 -1.00011 -0.96306 -0.93794 -0.91627 -0.89923 -0.75772 -0.73288 -0.68953 -0.65255 -0.60704 -0.56842 -0.55751 -0.53198 -0.49814 -0.47786 -0.46453 -0.45630 -0.44716 -0.42504 -0.42112 -0.40453 -0.39187 -0.38572 -0.38201 -0.37410 -0.36459 -0.35588 -0.32617 -0.31347 -0.30303 -0.30117 -0.29254 -0.29109 -0.28499 -0.27406 -0.26070 -0.25646 -0.24567 -0.23537 -0.23038 -0.12049 -0.07422 -0.01621 0.01591 0.02528 0.04533 0.06654 0.07152 0.07805 0.08313 0.09789 0.10882 0.11904 0.12312 0.13122 0.13938 0.14261 0.14958 0.16148 0.16651 0.16986 0.17683 0.17970 0.19203 0.19475 0.21144 0.22730 0.23520 0.25468 0.25675 0.26858 0.27351 0.28756 0.29784 0.30620 0.31127 0.33157 0.33771 0.35481 0.36253 0.37820 0.38826 0.40229 0.40474 0.44356 0.46101 0.46517 0.48225 0.48304 0.49361 0.53750 0.54307 0.59109 0.60231 0.63054 0.63568 0.66585 0.70995 0.72364 0.74925 0.75801 0.77258 0.81597 0.82998 0.84142 0.85466 0.85763 0.86856 0.87792 0.90577 0.91966 0.93124 0.95458 0.95737 0.98032 0.98523 0.99870 1.01085 1.06074 1.07214 1.07469 1.09796 1.11918 1.12159 1.14429 1.16669 1.17986 1.18656 1.21955 1.27793 1.31622 1.35679 1.39325 1.59432 1.67599 1.74141 5.03329 5.05310 5.07063 7.22661 22.43758 22.48073 22.54755 22.57241 22.59231 22.62949 22.65192 41.35329 41.39814 41.44168 41.49258 41.51568 191.44169 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 26 27 28 29 S O O O O O C C C C C C C H H H H H H H H H H H H H H H H 1.061529 -0.296246 -0.444721 -0.588259 -0.497692 -0.509376 -0.036838 -0.627365 -0.276009 -0.371309 -0.238170 -0.345818 -0.683549 0.263812 0.300363 0.308864 0.205252 0.197584 0.211719 0.205350 0.189412 0.189769 0.193974 0.194221 0.370127 0.212974 0.213313 0.218948 0.378141 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 O O O C C C C C C C 1.061529 -0.296246 -0.074594 -0.210118 -0.497692 -0.509376 0.226974 -0.018138 0.126827 0.045760 0.141011 0.042377 -0.038313 0.00000 -1.92197433e+00 1.73337723e+00 -1.59229244e-01 1.64969149e+02 1.62465497e+00 1.07808096e+02 -1.13656409e+00 6.32060161e-01 9.99319774e+01 -18.9877 -7.4355 -5.3084 -0.0028 -0.0026 -0.0025 13.1562 22.7938 36.2476 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 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|A|A|A|A|A|A|A|A|A|A|A|A 13.1216 20.1883 36.1950 44.8260 60.1092 88.1105 111.8264 113.3248 150.0514 162.8383 176.8174 193.2737 212.1116 229.8293 279.1336 291.4733 304.5584 319.4320 352.4199 407.0860 434.8984 458.7678 465.0477 519.7984 564.4309 596.3590 740.7292 805.9709 830.0857 843.9032 876.2460 889.5905 927.1729 935.6797 965.0309 1021.0174 1033.0105 1042.7470 1057.1030 1062.7590 1077.0283 1084.7986 1124.2772 1140.4578 1155.5267 1204.0013 1211.7078 1224.8597 1260.7714 1268.2295 1271.9553 1283.4388 1305.6928 1337.8781 1350.6507 1385.8610 1390.6244 1397.0344 1409.5325 1457.9671 1469.7665 1474.0918 1477.3204 1483.9100 1491.3553 2923.0159 2935.7271 2966.7198 2971.9188 2975.0172 2976.8300 2991.2164 2998.0304 3010.2702 3055.5527 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