Gaussian 09 GINC-KIMIK2068 CBGUSER 000189415 EM64L-G09RevD.01 17-Oct-2017 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 333.17029999999977 0 1 AuxInfo=1/0/N:22,19,15,21,12,13,16,17,14,9,10,7,8,20,18,11,5,6,2,1,4,3/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:35ClClSN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s5;s6;s3s9s10;s7;s7;s8;s8;s12;s13;s1s14;s15;s2s16s17;s18s19;s3;s9;s10;s12;s13;s14;s15;s16;s17;s19;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3134.inp" -scrdir="/scratch/" chk=000189415.chk nprocshared=4 mem=3GB #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 000189415 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 35 35 32 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 3 0 2 0 0 0 0 0 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 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 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 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 21 22 22 22 18 20 11 22 5 6 7 9 8 10 12 13 14 15 11 23 11 24 16 25 17 26 18 27 19 28 20 29 20 30 21 21 31 32 33 34 35 1.7265 1.7261 1.7535 1.801 1.3619 1.3652 1.4831 1.4122 1.4848 1.407 1.4051 1.4054 1.4032 1.4048 1.393 1.0865 1.3998 1.0897 1.3965 1.0902 1.3968 1.0928 1.3957 1.092 1.3977 1.0899 1.3971 1.0896 1.3965 1.0901 1.3967 1.3985 1.0901 1.0895 1.0967 1.0962 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A52 A53 A54 A55 A56 A57 A58 A59 11 5 4 4 7 4 4 8 5 5 12 6 6 14 5 5 11 6 6 11 3 3 9 7 7 16 7 7 17 8 8 18 8 8 19 12 12 20 13 13 20 1 1 14 15 15 21 2 2 16 18 18 19 3 3 3 33 33 34 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 6 7 9 9 8 10 10 12 13 13 14 15 15 11 23 23 11 24 24 9 10 10 16 25 25 17 26 26 18 27 27 19 28 28 20 29 29 20 30 30 14 21 21 21 31 31 16 17 17 19 32 32 33 34 35 34 35 35 106.2196 118.4386 116.6034 122.4133 120.9826 116.5407 122.447 121.0121 119.9413 120.0272 120.0304 119.9574 119.8991 120.1435 118.1297 119.7106 122.1547 118.1044 120.305 121.5852 124.3362 115.2036 120.4601 120.2079 120.1654 119.6219 120.1934 119.7476 120.0563 118.4706 120.5025 121.0223 120.0972 120.045 119.8542 118.7062 120.6817 120.6115 118.7112 120.6098 120.678 118.8138 118.8821 122.3041 120.4778 119.8462 119.6759 118.8811 118.9766 122.1421 118.5023 120.6709 120.8264 112.4449 112.4701 107.1151 109.1006 107.697 107.7801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 22 22 11 11 11 6 6 5 5 4 4 9 9 4 4 7 7 4 4 10 10 4 4 8 8 5 5 13 13 5 5 12 12 6 6 15 15 6 6 14 14 5 5 23 23 6 6 24 24 7 7 25 25 7 7 26 26 8 8 27 27 8 8 28 28 12 12 29 29 13 13 30 30 1 1 14 14 15 15 31 31 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 11 11 22 22 22 5 5 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 9 10 33 34 35 7 9 8 10 12 13 12 13 11 23 11 23 14 15 14 15 11 24 11 24 16 25 16 25 17 26 17 26 18 27 18 27 19 28 19 28 3 10 3 10 3 9 3 9 20 29 20 29 20 30 20 30 1 21 1 21 21 31 21 31 2 17 2 17 2 16 2 16 19 32 19 32 18 32 18 32 1.84 -178.229 60.4656 -63.1756 178.5869 179.3486 -0.9393 -179.3632 0.8371 -136.2144 43.4119 44.0691 -136.3046 0.3965 -178.8101 -179.9038 0.8897 -46.2038 133.8188 133.599 -46.3783 -0.1961 178.9718 -179.9871 -0.8191 -179.4904 1.3038 0.8833 -178.3225 179.3044 -1.297 -1.0696 178.329 -179.2192 1.5544 0.7581 -178.4683 179.4769 -1.2137 -0.5005 178.809 -179.8009 0.2716 -0.6149 179.4575 179.6999 -0.3663 0.5431 -179.523 -0.1184 -179.8483 179.0917 -0.6382 0.4839 -179.8646 -178.9128 0.7387 179.5811 -0.4467 -1.1966 178.7756 -0.093 179.8119 -179.4038 0.5011 179.6656 -0.4777 -0.6043 179.2524 -179.8487 0.2948 0.5001 -179.3565 179.8395 0.072 -0.1327 -179.9002 0.4048 -179.828 -179.5002 0.2669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 210 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 35 35 35 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= 14535 NPrTT= 72129 LenC2= 11749 LenP2D= 36122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 7.04D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00266 0.00313 0.00531 0.01273 0.01711 0.01788 0.01860 0.01923 0.01969 0.02003 0.02031 0.02045 0.02059 0.02081 0.02089 0.02091 0.02109 0.02110 0.02120 0.02121 0.02125 0.02129 0.02131 0.02132 0.02135 0.02156 0.02166 0.02259 0.02339 0.02696 0.09691 0.10576 0.11894 0.14015 0.15817 0.15943 0.15993 0.15999 0.16001 0.16009 0.16015 0.16062 0.16074 0.16091 0.16516 0.18803 0.21965 0.21998 0.22672 0.23304 0.23512 0.23637 0.23802 0.24413 0.24908 0.24938 0.24978 0.25007 0.25259 0.25755 0.26303 0.28048 0.29472 0.30290 0.32614 0.33607 0.33760 0.34069 0.34146 0.34499 0.34519 0.34683 0.34786 0.34825 0.34826 0.34843 0.34866 0.34960 0.35493 0.36085 0.38731 0.41233 0.41735 0.41780 0.41904 0.43033 0.44075 0.44476 0.45160 0.45478 0.45661 0.45902 0.46032 0.46121 0.46232 0.47910 0.50090 0.51626 0.52404 RFO step: Lambda= 0.00000000D+00. 1 2 0.00031113 0.00000006 0.00000004 0.00000002 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 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 A52 A53 A54 A55 A56 A57 A58 A59 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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.45299 3.44532 3.44795 3.54720 2.58442 2.59140 2.82113 2.68746 2.82376 2.67726 2.68546 2.68598 2.68611 2.68530 2.66707 2.06304 2.67637 2.06613 2.66605 2.06926 2.66290 2.06633 2.65033 2.06483 2.66594 2.06825 2.66122 2.06679 2.66247 2.06681 2.66236 2.67202 2.06939 2.06648 2.08048 2.08066 2.07996 1.79338 2.08069 2.03079 2.12856 2.12373 2.03134 2.12559 2.12614 2.13311 2.08357 2.06649 2.07256 2.13536 2.07526 2.07526 2.09506 2.11262 2.07896 2.10933 2.09475 2.17097 2.03544 2.07678 2.11448 2.10585 2.06248 2.11553 2.06323 2.10443 2.08319 2.07163 2.12837 2.10396 2.10406 2.07490 2.07286 2.10840 2.10189 2.07279 2.10815 2.10225 2.07455 2.07093 2.13770 2.10786 2.09350 2.08181 2.07796 2.08108 2.12414 2.05836 2.10837 2.11645 1.93352 1.93241 1.83465 1.93968 1.91007 1.91051 -0.01393 3.12994 1.08924 -1.07099 -3.13244 -3.14090 -0.01480 -3.14048 -0.01435 -2.83516 0.30081 0.32188 -2.82533 0.02809 -3.08999 -3.12982 0.03528 0.26521 -2.87222 -2.86092 0.28484 0.02946 -3.09432 -3.12843 0.03097 -3.13782 0.03376 0.00934 -3.10227 3.13508 -0.00643 -0.01192 3.12976 3.13658 -0.00418 -0.00903 3.13339 -3.13844 0.02842 0.00733 -3.10900 3.13176 -0.01216 -0.03359 3.10568 3.12415 -0.01530 -0.03510 3.10864 0.00012 -3.13258 3.11245 -0.02025 0.00494 -3.13489 -3.13674 0.00661 -3.13565 0.00377 0.00508 -3.13868 -0.00018 -3.13488 3.11657 -0.01813 3.13876 -0.00747 -0.01169 3.12526 -3.14126 0.00497 -0.00142 -3.13837 -3.14041 -0.00296 0.00335 3.14080 -0.00513 3.14062 3.12961 -0.00782 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 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 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-0.00001 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00004 0.00007 -0.00003 -0.00002 -0.00002 0.00003 0.00002 0.00002 -0.00004 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00001 0.00005 -0.00006 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00004 -0.00001 0.00008 0.00008 0.00008 -0.00009 0.00001 -0.00005 0.00005 0.00048 0.00045 0.00038 0.00035 -0.00005 -0.00003 0.00005 0.00007 0.00009 0.00012 -0.00001 0.00002 -0.00006 -0.00008 0.00005 0.00002 0.00002 0.00004 0.00005 0.00007 -0.00003 -0.00002 -0.00005 -0.00005 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00003 0.00004 0.00008 0.00005 0.00005 0.00002 -0.00002 0.00001 0.00001 0.00003 0.00000 0.00002 -0.00003 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00005 -0.00006 0.00001 0.00003 0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 3.45299 3.44528 3.44801 3.54716 2.58442 2.59141 2.82111 2.68746 2.82377 2.67726 2.68547 2.68599 2.68612 2.68530 2.66708 2.06304 2.67635 2.06612 2.66605 2.06927 2.66289 2.06633 2.65033 2.06484 2.66594 2.06825 2.66122 2.06679 2.66249 2.06681 2.66237 2.67202 2.06939 2.06648 2.08049 2.08066 2.07996 1.79332 2.08068 2.03078 2.12858 2.12372 2.03132 2.12558 2.12618 2.13313 2.08356 2.06648 2.07251 2.13543 2.07523 2.07525 2.09504 2.11266 2.07899 2.10935 2.09471 2.17095 2.03546 2.07677 2.11449 2.10584 2.06248 2.11553 2.06323 2.10442 2.08322 2.07161 2.12836 2.10397 2.10411 2.07484 2.07288 2.10839 2.10189 2.07281 2.10815 2.10223 2.07456 2.07093 2.13769 2.10787 2.09349 2.08180 2.07798 2.08108 2.12411 2.05835 2.10837 2.11645 1.93354 1.93243 1.83466 1.93966 1.91005 1.91049 -0.01397 3.12992 1.08932 -1.07091 -3.13236 -3.14099 -0.01480 -3.14054 -0.01430 -2.83468 0.30126 0.32226 -2.82497 0.02804 -3.09002 -3.12977 0.03536 0.26530 -2.87210 -2.86093 0.28486 0.02941 -3.09441 -3.12838 0.03099 -3.13780 0.03380 0.00938 -3.10220 3.13505 -0.00645 -0.01197 3.12972 3.13660 -0.00417 -0.00905 3.13337 -3.13844 0.02842 0.00736 -3.10896 3.13183 -0.01212 -0.03354 3.10570 3.12413 -0.01529 -0.03509 3.10868 0.00012 -3.13256 3.11242 -0.02025 0.00496 -3.13488 -3.13673 0.00661 -3.13563 0.00376 0.00511 -3.13868 -0.00021 -3.13490 3.11653 -0.01815 3.13874 -0.00750 -0.01174 3.12520 -3.14125 0.00500 -0.00140 -3.13834 -3.14042 -0.00296 0.00336 3.14082 -0.00512 3.14063 3.12961 -0.00783 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.001613 0.000311 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.559420e-09 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 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 21 22 22 22 18 20 11 22 5 6 7 9 8 10 12 13 14 15 11 23 11 24 16 25 17 26 18 27 19 28 20 29 20 30 21 21 31 32 33 34 35 1.8272 1.8232 1.8246 1.8771 1.3676 1.3713 1.4929 1.4221 1.4943 1.4167 1.4211 1.4214 1.4214 1.421 1.4114 1.0917 1.4163 1.0933 1.4108 1.095 1.4091 1.0935 1.4025 1.0927 1.4108 1.0945 1.4083 1.0937 1.4089 1.0937 1.4089 1.414 1.0951 1.0935 1.1009 1.101 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A52 A53 A54 A55 A56 A57 A58 A59 11 5 4 4 7 4 4 8 5 5 12 6 6 14 5 5 11 6 6 11 3 3 9 7 7 16 7 7 17 8 8 18 8 8 19 12 12 20 13 13 20 1 1 14 15 15 21 2 2 16 18 18 19 3 3 3 33 33 34 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 6 7 9 9 8 10 10 12 13 13 14 15 15 11 23 23 11 24 24 9 10 10 16 25 25 17 26 26 18 27 27 19 28 28 20 29 29 20 30 30 14 21 21 21 31 31 16 17 17 19 32 32 33 34 35 34 35 35 102.7529 119.2148 116.3559 121.9572 121.6807 116.3872 121.7875 121.8191 122.218 119.38 118.4013 118.7488 122.347 118.9037 118.9038 120.0378 121.0444 119.1158 120.8558 120.0205 124.3875 116.6219 118.9906 121.151 120.6562 118.1713 121.2112 118.2142 120.5747 119.358 118.6956 121.9464 120.5479 120.5535 118.8831 118.7662 120.8022 120.4296 118.7621 120.7879 120.45 118.8631 118.6554 122.4813 120.7713 119.9487 119.2788 119.0584 119.237 121.7042 117.9355 120.8006 121.2635 110.7824 110.7191 105.1175 111.1357 109.4387 109.464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 22 22 11 11 11 6 6 5 5 4 4 9 9 4 4 7 7 4 4 10 10 4 4 8 8 5 5 13 13 5 5 12 12 6 6 15 15 6 6 14 14 5 5 23 23 6 6 24 24 7 7 25 25 7 7 26 26 8 8 27 27 8 8 28 28 12 12 29 29 13 13 30 30 1 1 14 14 15 15 31 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 11 11 22 22 22 5 5 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 9 10 33 34 35 7 9 8 10 12 13 12 13 11 23 11 23 14 15 14 15 11 24 11 24 16 25 16 25 17 26 17 26 18 27 18 27 19 28 19 28 3 10 3 10 3 9 3 9 20 29 20 29 20 30 20 30 1 21 1 21 21 31 21 31 2 17 2 17 2 16 2 16 19 32 19 32 18 32 18 -0.7982 179.3323 62.409 -61.363 -179.4759 -179.9602 -0.8482 -179.9365 -0.8224 -162.4429 17.2352 18.4424 -161.8794 1.6097 -177.0434 -179.3254 2.0215 15.1954 -164.5659 -163.9184 16.3203 1.6882 -177.2916 -179.2458 1.7745 -179.7839 1.9342 0.535 -177.7469 179.6266 -0.3682 -0.6829 179.3222 179.7129 -0.2394 -0.5175 179.5302 -179.8192 1.6284 0.4199 -178.1326 179.4364 -0.697 -1.9246 177.9421 179.0005 -0.8764 -2.011 178.112 0.0068 -179.4835 178.3303 -1.1601 0.2833 -179.6161 -179.722 0.3786 -179.6595 0.2162 0.2912 -179.8332 -0.0103 -179.6153 178.566 -1.039 179.8377 -0.4279 -0.67 179.0644 -179.9811 0.285 -0.0814 -179.8153 -179.9323 -0.1695 0.1919 179.9546 -0.2939 179.9445 179.3137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 333.17029999999977 AuxInfo=1/0/N:22,19,15,21,12,13,16,17,14,9,10,7,8,20,18,11,5,6,2,1,4,3/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:35ClClSN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s5;s6;s3s9s10;s7;s7;s8;s8;s12;s13;s1s14;s15;s2s16s17;s18s19;s3;s9;s10;s12;s13;s14;s15;s16;s17;s19;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.379722 0.000000 8.878281 9.498306 0.000000 5.456839 6.710738 4.550033 0.000000 6.738466 5.983636 4.067324 1.361867 0.000000 5.191082 8.062270 3.985878 1.365201 2.342913 0.000000 7.356000 4.500625 5.307472 2.421375 1.483057 3.680309 0.000000 3.991577 8.976028 5.181640 2.424850 3.680644 1.484797 4.841781 0.000000 7.675590 6.813260 2.787581 2.431186 1.412174 2.769039 2.519907 4.253200 0.000000 6.306576 8.751439 2.669159 2.429896 2.768681 1.406963 4.251115 2.517302 2.424209 0.000000 7.468218 8.177400 1.753469 2.800047 2.406165 2.407161 3.777833 3.781942 1.393009 1.399772 0.000000 8.668184 3.988248 5.678469 3.593589 2.500819 4.750078 1.405143 5.973203 3.050553 5.115103 4.392865 0.000000 6.879319 3.989082 6.415747 2.937558 2.502087 4.263266 1.405360 5.156113 3.682873 5.085947 4.829491 2.434340 0.000000 2.692814 8.930267 6.285967 2.954556 4.272174 2.500909 5.174349 1.403240 5.085501 3.663958 4.819801 6.448552 5.103309 0.000000 4.500553 10.105670 5.526468 3.584235 4.740555 2.501500 5.956758 1.404786 5.116033 3.062463 4.407110 6.941229 6.410913 2.433578 0.000000 9.458519 2.694617 7.008978 4.765840 3.784265 6.014511 2.428804 7.145336 4.401508 6.477710 5.766450 1.396463 2.811164 7.462299 8.154894 0.000000 7.845667 2.695428 7.620496 4.291702 3.785363 5.637145 2.429129 6.476123 4.862663 6.454949 6.106840 2.811175 1.396827 6.332108 7.708148 2.445043 0.000000 1.726485 10.037888 7.449917 4.298828 5.639372 3.769937 6.492575 2.405021 6.445805 4.828634 6.085017 7.744777 6.334403 1.395651 2.774069 8.708385 7.477780 0.000000 3.988746 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7.298634 2.459118 6.576475 4.424247 5.834226 8.612879 7.308615 2.825225 1.410757 9.738573 8.596318 2.418822 0.000000 8.503227 1.823184 8.028072 5.057893 4.316260 6.411405 2.823697 7.363011 5.220613 7.098293 6.583773 2.426068 2.425155 7.111781 8.731265 1.408257 1.408919 8.292303 9.710829 0.000000 2.791543 11.082756 7.917607 5.091238 6.441583 4.350283 7.389271 2.856412 7.136599 5.254678 6.623196 8.749763 7.158300 2.464573 2.455739 9.739750 8.327069 1.408861 1.413972 9.533449 0.000000 10.567360 9.173029 1.877099 5.451966 4.523283 5.326534 5.367390 6.716503 3.108328 4.224687 2.892170 5.192484 6.730529 7.816019 7.190645 6.419604 7.724513 9.103514 8.591822 7.569932 9.479243 0.000000 8.739884 6.762056 3.058762 3.417517 2.183730 3.880346 2.772087 5.372765 1.091715 3.435867 2.184708 2.717950 4.146545 6.143482 6.286005 4.051394 5.126653 7.530991 7.659235 5.065783 8.224961 2.603779 0.000000 6.848927 10.011697 2.864207 3.422656 3.877929 2.188942 5.369234 2.785294 3.429954 1.093347 2.179603 6.276567 6.156277 4.164828 2.725903 7.654254 7.553806 5.118739 4.067439 8.189564 5.116454 4.609159 4.347892 0.000000 9.039665 4.948938 5.086089 4.106930 2.794076 5.065579 2.192119 6.445468 2.733619 5.081396 4.074709 1.095007 3.443211 6.812046 7.617872 2.155947 3.922354 8.201341 8.886014 3.409758 9.163282 4.336859 2.122935 6.095871 0.000000 5.417746 4.975135 6.765966 2.449521 2.691944 3.717785 2.164591 4.267534 4.079568 4.839345 4.983583 3.425495 1.093454 3.878333 5.612883 3.920606 2.179190 5.009935 6.442241 3.424055 6.206235 7.136644 4.651825 5.827008 4.340728 0.000000 2.940768 7.693523 6.718084 2.429461 3.696373 2.687876 4.238162 2.169301 4.832208 4.077189 4.982125 5.577096 3.868254 1.092664 3.432620 6.417194 4.991478 2.186923 3.917805 6.152048 3.459543 7.759851 5.810024 4.671717 6.159094 3.005511 0.000000 5.717222 10.924157 4.890759 4.119235 5.074523 2.795401 6.456977 2.190500 5.089423 2.727384 4.077118 7.623724 6.845108 3.446761 1.094470 8.901766 8.238052 3.890012 2.163263 9.149776 3.436978 6.638406 6.108611 2.111770 7.683532 6.197124 4.344961 0.000000 10.082049 2.921131 7.548174 5.859021 4.732384 7.065765 3.459605 8.283210 5.091123 7.364308 6.484943 2.183308 3.920911 8.321332 9.582583 1.093697 3.448306 9.626780 10.733561 2.177044 10.772259 6.638879 4.527049 8.425520 2.488041 5.014217 7.456254 9.806203 0.000000 7.033621 2.926342 8.797767 4.869279 4.696959 6.199636 3.458999 6.756234 5.949281 7.229205 7.120005 3.921575 2.181662 6.177691 8.109615 3.448395 1.093707 7.128160 8.844907 2.177867 8.425572 8.755058 6.157199 8.263918 5.015940 2.525180 5.186446 8.721455 4.346805 0.000000 4.962318 12.422276 7.351918 5.859483 7.063507 4.726731 8.281536 3.449769 7.366071 5.085586 6.485985 9.574190 8.342924 3.920266 2.175294 10.736604 9.644787 3.413063 1.095073 10.747628 2.170950 9.113578 8.429910 4.531964 9.791597 7.484686 5.012827 2.486178 11.717811 9.900077 0.000000 2.921539 11.934428 8.960839 6.153013 7.510812 5.443617 8.408894 3.949893 8.229149 6.328536 7.706612 9.777149 8.093728 3.451630 3.452056 10.722569 9.200413 2.181394 2.190900 10.445755 1.093535 10.552353 9.317037 6.131828 10.220753 7.108241 4.360334 4.344313 11.764398 9.212593 2.517139 0.000000 10.632572 8.665363 2.490403 5.390868 4.367625 5.421815 5.057987 6.844224 3.031880 4.463395 3.108243 4.846520 6.365394 7.897688 7.384539 5.997925 7.287653 9.210050 8.791716 7.109094 9.638817 1.100945 2.367802 4.974000 4.069707 6.809178 7.787229 6.870132 6.218655 8.300068 9.346720 10.719227 0.000000 10.490845 8.660756 2.489610 5.378210 4.352001 5.412237 5.041228 6.836093 3.025531 4.448498 3.097817 4.690208 6.453953 7.812650 7.457236 5.873457 7.368125 9.134876 8.849221 7.100470 9.626763 1.101036 2.396290 4.947062 3.730328 6.962430 7.643253 7.024427 6.011984 8.432101 9.450994 10.705469 1.816186 0.000000 11.528613 10.154620 2.410937 6.500140 5.615625 6.269226 6.462135 7.600662 4.196596 5.065623 3.829712 6.227931 7.827470 8.762809 7.942310 7.406162 8.802287 10.010777 9.322135 8.597513 10.293551 1.100667 3.693614 5.274263 5.323635 8.231982 8.768999 7.288776 7.539246 9.837726 9.753563 11.348709 1.797248 1.797603 0.000000 0.2031197 0.1250528 0.0780987 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= 248 248 249 249 249 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 14535 NPrTT= 72129 LenC2= 11720 LenP2D= 35918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.67D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 245 245 246 248 249 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -2064.99497213993 -2065.08541639531 -0.090444255380 -2065.32198394117 -0.236567545862 -2065.30975693038 0.012227010797 -2065.36525867570 -0.055501745319 -2065.37377643007 -0.008517754377 -2065.37403992686 -0.000263496787 -2065.37408224854 -0.000042321678 -2065.37408863460 -0.000006386058 -2065.37424195081 -0.000153316216 -2065.37425123074 -0.000009279924 -2065.37424739709 0.000003833647 -2065.37425207799 -0.000004680903 -2065.37425218515 -0.000000107158 -2065.37425218548 -0.000000000329 -2065.37425218564 -0.000000000159 -2065.37425218563 0.000000000005 -2065.37425219 17 2.059092564373e+03 -8.706887822189e+03 2.663164688797e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240560 IEndB= 240560 NGot= 402653184 MDV= 402502435 LenX= 402502435 LenY= 402429094 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.77306875e-01 -1.80226734e+00 2.53394674e-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 26 27 28 29 30 31 32 33 34 35 17 17 16 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005078148 0.037171326 -0.026640974 -0.038868842 0.024191272 0.001241811 0.029774063 -0.026444823 -0.001440586 -0.000467262 0.007469332 -0.003927347 -0.000050967 0.002773373 -0.000910073 0.000743318 0.002485155 -0.000857918 0.010303559 -0.007363687 0.000055832 -0.008412974 -0.007328958 0.000286233 -0.008296986 0.007950123 0.003051887 0.007869464 0.009831479 0.003316744 -0.002433815 0.000004651 0.001122841 -0.001277086 -0.005992236 0.000844419 0.006541903 0.004299667 -0.003686037 -0.004721435 0.001834064 -0.000811676 0.001660305 -0.007367314 0.002654411 -0.003737102 -0.004108329 0.004892367 0.003805930 0.004816830 -0.004740785 -0.004423102 -0.019242619 0.012964436 0.007386413 -0.003257633 0.006554715 0.017688438 -0.012016769 -0.000102607 0.007511681 0.001791900 0.002477141 -0.024254187 -0.008113545 -0.001623572 -0.003800193 -0.002125749 -0.000936770 0.002234176 -0.001709477 -0.000808626 0.000612737 -0.002624269 0.002129476 0.001261745 -0.000774107 0.000117769 -0.000880778 -0.000405007 -0.000163093 -0.001081708 -0.002768219 0.002124404 -0.002622989 0.000051118 0.001693607 -0.001150604 0.002126053 -0.001293854 0.002729154 -0.000428812 0.002194358 0.002339396 0.002100508 -0.000378866 -0.001404218 0.001914152 -0.003525895 -0.001935216 0.001227597 0.003989759 0.002279035 0.000032954 0.000136465 0.038868842 0.009153933 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2065.39568708676 -2065.39570150069 -0.000014413937 -2065.39570151283 -0.000000012137 -2065.39570155694 -0.000000044109 -2065.39570157192 -0.000000014982 -2065.39570157327 -0.000000001349 -2065.39570157331 -0.000000000045 -2065.39570157332 -0.000000000010 -2065.39570157 8 2.057922175487e+03 -8.661007514087e+03 2.640848364876e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240560 IEndB= 240560 NGot= 402653184 MDV= 402502435 LenX= 402502435 LenY= 402429094 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.706528 -100.701054 -88.113038 -14.004529 -9.974216 -9.970310 -9.968430 -9.964588 -9.963714 -9.943963 -9.934287 -9.932371 -9.929589 -9.928612 -9.928383 -9.927907 -9.925579 -9.925388 -9.924354 -9.921370 -9.919092 -9.918522 -9.185547 -9.180076 -7.714151 -7.011255 -7.005807 -6.997668 -6.997207 -6.992155 -6.991766 -5.737596 -5.732135 -5.723336 -0.882739 -0.815989 -0.811895 -0.778850 -0.774206 -0.763946 -0.730539 -0.715594 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5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74383 1.22402 0.97462 1.01031 1.08748 0.93026 1.80320 1.78239 1.80194 0.22727 0.22894 0.22795 0.92908 0.66366 0.90677 0.97072 0.58057 0.97351 0.74383 1.22402 0.97461 1.01035 1.08812 0.92843 1.78868 1.79654 1.80231 0.22839 0.22782 0.22783 0.74440 0.84397 0.91242 0.69386 0.84390 0.97526 0.74106 1.22733 0.97816 1.00729 1.08291 0.86012 1.79350 1.79054 1.81106 0.21154 0.21210 0.20920 0.63861 0.59915 0.85753 0.45992 0.36846 0.93729 1.15969 0.83032 0.87800 0.76818 0.92109 1.15968 0.86099 -0.10124 0.32530 0.29247 1.17440 0.81378 0.76601 0.42002 0.88911 0.91493 0.76324 -0.04679 0.05502 0.22131 1.17440 0.81383 0.76810 0.40122 0.88681 0.91449 0.76659 -0.04316 0.04062 0.21491 1.17436 0.81382 0.75434 0.45858 0.90335 0.90321 0.79714 -0.17429 -0.13990 0.15188 1.17438 0.81381 0.75665 0.45605 0.90888 0.90958 0.77889 -0.17132 -0.18949 0.20190 1.17428 0.81391 0.74367 0.55252 0.93118 0.91354 0.79765 0.10047 -0.02322 0.25063 1.17430 0.81396 0.74643 0.54736 0.93074 0.91340 0.79282 0.10814 0.03885 0.22914 1.17445 0.81388 0.74282 0.67907 0.94739 0.84988 0.76795 -0.03842 -0.04046 0.25959 1.17437 0.81400 0.75145 0.55765 0.90972 0.91779 0.78622 0.03107 0.19024 0.23133 1.17439 0.81397 0.75533 0.56242 0.95055 0.89347 0.76258 0.14741 0.09105 0.21045 1.17435 0.81393 0.75163 0.55818 0.94975 0.90804 0.76377 0.12167 0.07934 0.21075 1.17436 0.81402 0.75027 0.55876 0.90979 0.93771 0.77125 0.04773 0.17975 0.23847 1.17437 0.81406 0.75120 0.53002 0.94396 0.88376 0.79129 0.16329 -0.02885 0.20516 1.17438 0.81406 0.75211 0.53499 0.89507 0.93325 0.78984 -0.08096 0.18359 0.22035 1.17451 0.81392 0.74743 0.67099 0.95711 0.75237 0.82215 -0.04387 -0.03694 0.24538 1.17441 0.81410 0.75478 0.52840 0.93791 0.90722 0.76044 0.12951 -0.01980 0.23921 1.17452 0.81396 0.75239 0.64657 0.81422 0.87668 0.83598 -0.03064 0.01056 0.21566 1.17439 0.81408 0.75479 0.53058 0.92083 0.92064 0.77072 0.07156 0.06161 0.21940 1.17426 0.81436 0.72439 0.81944 0.80363 0.93801 0.95703 0.13613 0.24886 0.24314 0.51651 0.24618 0.51397 0.24534 0.51761 0.25878 0.50961 0.20979 0.50586 0.19501 0.51749 0.25517 0.51177 0.23368 0.51128 0.23105 0.51499 0.25201 0.51134 0.22981 0.50659 0.22367 0.50660 0.22527 0.50471 0.22678 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 30 31 32 33 34 35 Cl Cl S N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.066538 -0.054737 0.214228 -0.094467 0.028970 0.062175 0.357503 0.360650 -0.254640 -0.295147 -0.156152 -0.363848 -0.361619 -0.331428 -0.382124 -0.228260 -0.216664 -0.103053 -0.226189 -0.109894 -0.238623 -0.859262 0.237307 0.240685 0.223602 0.280600 0.299130 0.227336 0.254547 0.257675 0.232997 0.258851 0.269738 0.268138 0.268514 0.00000 3.95760081e-02 -2.06972260e+00 -2.98763768e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1006 -5.2607 -0.0759 5.2622 -140.8537 -141.3700 -155.0934 10.0311 -5.1922 -3.8807 4.9186 4.4024 -9.3210 10.0311 -5.1922 -3.8807 176.7756 -113.7799 -62.2703 -47.7184 -89.5567 -12.4207 1.6458 -4.7182 -23.1498 6.3460 -9734.4134 -5879.5695 -312.6904 233.9291 -401.5007 93.0481 58.1219 -249.3520 140.7565 -2790.3149 -1830.4929 -1129.0969 18.6747 -105.8514 -21.5205 0 -2065.3957016 6.832E-9 6.292E-6 3.6568856,3.2730422,-6.9299278,7.4578448,-3.8602668,-2.8852002 C01 [X(C18H13Cl2N1S1)] 0.039576 -2.0697226 -0.0298764 @ 0.000001533 0.000003581 -0.000002971 0.000006599 -0.000003021 -0.000000954 -0.000004725 -0.000025849 0.000003366 -0.000009144 0.000009085 -0.000002826 0.000007676 0.000002009 -0.000010193 0.000001060 -0.000003187 0.000015546 0.000005804 -0.000008318 0.000003324 0.000001983 -0.000010556 -0.000004289 -0.000008380 -0.000007252 0.000001663 -0.000012078 0.000007179 -0.000000323 0.000012801 0.000016105 0.000001905 -0.000009302 0.000003856 0.000002437 -0.000002237 0.000000284 -0.000000117 0.000008155 -0.000001524 -0.000003963 -0.000003919 0.000006773 -0.000000953 0.000010127 -0.000001054 -0.000001890 0.000012185 -0.000007026 -0.000000082 -0.000005102 0.000001283 -0.000003999 -0.000003355 -0.000001632 0.000001094 -0.000020001 0.000009371 -0.000001045 0.000004384 -0.000003611 -0.000005855 0.000012688 0.000006247 0.000003535 -0.000000201 0.000003961 0.000003320 -0.000007605 -0.000004728 -0.000000532 0.000000254 0.000001478 0.000001835 0.000000954 0.000002468 -0.000001823 -0.000002094 -0.000000736 -0.000001485 0.000011237 0.000003962 -0.000003237 -0.000001824 0.000000244 0.000003523 -0.000001073 0.000001774 -0.000001933 0.000001200 -0.000001765 -0.000001532 0.000001296 -0.000000366 -0.000002737 -0.000003323 -0.000000461 0.000002811 -0.000003090 0.000001387 0.000004015 -0.000002480 0.000000039 0.000004363 333.17029999999977 AuxInfo=1/0/N:22,19,15,21,12,13,16,17,14,9,10,7,8,20,18,11,5,6,2,1,4,3/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:35ClClSN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s5;s6;s3s9s10;s7;s7;s8;s8;s12;s13;s1s14;s15;s2s16s17;s18s19;s3;s9;s10;s12;s13;s14;s15;s16;s17;s19;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000189415 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C18H13Cl2NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 333.17029999999977 0 1 AuxInfo=1/0/N:22,19,15,21,12,13,16,17,14,9,10,7,8,20,18,11,5,6,2,1,4,3/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:35ClClSN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s5;s6;s3s9s10;s7;s7;s8;s8;s12;s13;s1s14;s15;s2s16s17;s18s19;s3;s9;s10;s12;s13;s14;s15;s16;s17;s19;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29465.inp" -scrdir="/scratch/" chk=000189415-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 000189415 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 35 35 32 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 3 0 2 0 0 0 0 0 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 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 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| 0.000065 0.000024 0.035876 0.009250 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.474415e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1896.8412817916 270 616 270 89 89 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 35 35 35 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 0 0 0 0 0 0 333.17029999999977 AuxInfo=1/0/N:22,19,15,21,12,13,16,17,14,9,10,7,8,20,18,11,5,6,2,1,4,3/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:35ClClSN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s5;s6;s3s9s10;s7;s7;s8;s8;s12;s13;s1s14;s15;s2s16s17;s18s19;s3;s9;s10;s12;s13;s14;s15;s16;s17;s19;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.764265 0.000000 9.329068 9.776903 0.000000 5.338926 6.838446 4.651296 0.000000 6.631291 6.139402 4.166320 1.367617 0.000000 5.291643 8.202165 4.095726 1.371310 2.362542 0.000000 7.059189 4.646876 5.414446 2.431430 1.492876 3.703022 0.000000 4.116970 9.080393 5.304466 2.436127 3.703785 1.494268 4.861054 0.000000 7.737880 7.009340 2.868761 2.439616 1.422141 2.789727 2.545817 4.282956 0.000000 6.578779 8.920803 2.766003 2.436078 2.785198 1.416745 4.277025 2.544078 2.436249 0.000000 7.711951 8.387856 1.824576 2.829366 2.440220 2.442461 3.823894 3.828626 1.411355 1.416271 0.000000 8.380513 4.104649 5.708777 3.731336 2.551526 4.894500 1.421085 6.157697 3.022241 5.203222 4.422183 0.000000 6.394092 4.105205 6.640687 2.821632 2.516141 4.184471 1.421361 5.001897 3.804508 5.097344 4.942824 2.441564 0.000000 2.789255 8.701958 6.552934 2.806583 4.167108 2.509272 4.979947 1.421426 5.091139 3.800045 4.940853 6.334701 4.759798 0.000000 4.623192 10.460171 5.546081 3.741117 4.900339 2.554262 6.164298 1.420998 5.211455 3.020872 4.427816 7.424655 6.363811 2.447902 0.000000 9.036100 2.793074 7.083917 4.884046 3.845321 6.143917 2.466598 7.302524 4.424255 6.572132 5.828351 1.410812 2.827303 7.290650 8.623511 0.000000 7.216692 2.796120 7.858441 4.223593 3.820681 5.589207 2.466121 6.349587 4.994242 6.486652 6.234216 2.827896 1.409148 5.961629 7.720544 2.460423 0.000000 1.827245 9.788218 7.726053 4.203302 5.566426 3.795958 6.329040 2.437657 6.468837 4.967767 6.214235 7.692017 5.969183 1.402495 2.795949 8.583575 7.067946 0.000000 4.101885 11.370757 6.916899 4.884091 6.141513 3.842692 7.298634 2.459118 6.576475 4.424246 5.834225 8.612879 7.308614 2.825225 1.410756 9.738573 8.596318 2.418822 0.000000 8.503227 1.823184 8.028071 5.057893 4.316260 6.411404 2.823697 7.363010 5.220612 7.098293 6.583772 2.426068 2.425155 7.111781 8.731265 1.408256 1.408918 8.292302 9.710828 0.000000 2.791543 11.082755 7.917607 5.091237 6.441582 4.350283 7.389271 2.856411 7.136599 5.254678 6.623195 8.749763 7.158299 2.464572 2.455738 9.739750 8.327069 1.408860 1.413972 9.533448 0.000000 10.567361 9.173029 1.877099 5.451966 4.523283 5.326534 5.367390 6.716504 3.108328 4.224687 2.892171 5.192484 6.730529 7.816019 7.190646 6.419604 7.724513 9.103514 8.591822 7.569931 9.479243 0.000000 8.739884 6.762056 3.058762 3.417517 2.183730 3.880345 2.772087 5.372765 1.091715 3.435867 2.184708 2.717950 4.146545 6.143482 6.286005 4.051394 5.126652 7.530991 7.659234 5.065782 8.224960 2.603780 0.000000 6.848927 10.011697 2.864206 3.422655 3.877929 2.188942 5.369234 2.785294 3.429954 1.093347 2.179602 6.276567 6.156276 4.164828 2.725904 7.654254 7.553806 5.118739 4.067439 8.189563 5.116454 4.609159 4.347892 0.000000 9.039665 4.948939 5.086088 4.106930 2.794077 5.065578 2.192119 6.445468 2.733619 5.081395 4.074709 1.095008 3.443212 6.812046 7.617872 2.155948 3.922354 8.201341 8.886013 3.409758 9.163281 4.336858 2.122935 6.095870 0.000000 5.417746 4.975135 6.765967 2.449522 2.691944 3.717785 2.164591 4.267535 4.079568 4.839345 4.983583 3.425495 1.093454 3.878334 5.612884 3.920606 2.179190 5.009936 6.442241 3.424055 6.206235 7.136645 4.651825 5.827009 4.340728 0.000000 2.940768 7.693522 6.718084 2.429461 3.696373 2.687876 4.238162 2.169300 4.832207 4.077188 4.982124 5.577096 3.868253 1.092663 3.432620 6.417194 4.991479 2.186923 3.917804 6.152048 3.459542 7.759851 5.810024 4.671717 6.159093 3.005511 0.000000 5.717222 10.924157 4.890759 4.119234 5.074522 2.795401 6.456977 2.190499 5.089423 2.727383 4.077117 7.623724 6.845107 3.446760 1.094470 8.901766 8.238051 3.890012 2.163263 9.149775 3.436977 6.638406 6.108610 2.111770 7.683532 6.197125 4.344960 0.000000 10.082049 2.921131 7.548174 5.859021 4.732384 7.065765 3.459605 8.283210 5.091122 7.364308 6.484943 2.183307 3.920911 8.321332 9.582583 1.093696 3.448305 9.626780 10.733560 2.177044 10.772258 6.638879 4.527049 8.425519 2.488041 5.014216 7.456253 9.806202 0.000000 7.033621 2.926341 8.797767 4.869279 4.696959 6.199636 3.458998 6.756234 5.949281 7.229205 7.120005 3.921575 2.181662 6.177692 8.109615 3.448394 1.093707 7.128161 8.844907 2.177867 8.425572 8.755058 6.157198 8.263917 5.015940 2.525179 5.186447 8.721455 4.346804 0.000000 4.962319 12.422275 7.351917 5.859482 7.063506 4.726731 8.281536 3.449768 7.366070 5.085586 6.485984 9.574190 8.342923 3.920266 2.175294 10.736604 9.644788 3.413063 1.095073 10.747627 2.170950 9.113578 8.429909 4.531964 9.791596 7.484686 5.012827 2.486177 11.717811 9.900077 0.000000 2.921540 11.934428 8.960839 6.153013 7.510812 5.443617 8.408895 3.949892 8.229149 6.328536 7.706611 9.777149 8.093728 3.451630 3.452055 10.722569 9.200414 2.181395 2.190900 10.445755 1.093536 10.552353 9.317036 6.131828 10.220753 7.108242 4.360334 4.344313 11.764398 9.212594 2.517139 0.000000 10.632572 8.665363 2.490403 5.390868 4.367626 5.421814 5.057986 6.844224 3.031881 4.463395 3.108244 4.846520 6.365394 7.897688 7.384540 5.997925 7.287652 9.210050 8.791715 7.109093 9.638816 1.100945 2.367802 4.973999 4.069706 6.809178 7.787228 6.870132 6.218655 8.300067 9.346720 10.719226 0.000000 10.490845 8.660756 2.489610 5.378209 4.352001 5.412236 5.041227 6.836093 3.025531 4.448498 3.097817 4.690208 6.453952 7.812649 7.457236 5.873457 7.368124 9.134876 8.849220 7.100469 9.626763 1.101036 2.396290 4.947061 3.730328 6.962430 7.643252 7.024426 6.011984 8.432100 9.450993 10.705468 1.816186 0.000000 11.528613 10.154621 2.410938 6.500140 5.615626 6.269226 6.462136 7.600663 4.196597 5.065624 3.829712 6.227931 7.827471 8.762810 7.942311 7.406163 8.802287 10.010778 9.322135 8.597513 10.293551 1.100668 3.693615 5.274263 5.323635 8.231983 8.768999 7.288777 7.539246 9.837726 9.753563 11.348709 1.797249 1.797603 0.000000 C18H13Cl2NS 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 0 0 0 0 0 0 333.17029999999977 AuxInfo=1/0/N:22,19,15,21,12,13,16,17,14,9,10,7,8,20,18,11,5,6,2,1,4,3/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:35ClClSN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s5;s6;s3s9s10;s7;s7;s8;s8;s12;s13;s1s14;s15;s2s16s17;s18s19;s3;s9;s10;s12;s13;s14;s15;s16;s17;s19;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2031196 0.1250528 0.0780987 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= 14535 NPrTT= 72129 LenC2= 11720 LenP2D= 35918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.67D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 245 245 246 246 249 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -2065.04762519974 -2065.11563583902 -0.068010639277 -2065.34415796183 -0.228522122810 -2065.31970750529 0.024450456543 -2065.38432179633 -0.064614291038 -2065.39505260663 -0.010730810305 -2065.39544404018 -0.000391433548 -2065.39549829917 -0.000054258987 -2065.39550779789 -0.000009498721 -2065.39569582649 -0.000188028603 -2065.39569534824 0.000000478245 -2065.39569615580 -0.000000807555 -2065.39569648728 -0.000000331478 -2065.39569653691 -0.000000049631 -2065.39569653799 -0.000000001077 -2065.39569653818 -0.000000000190 -2065.39569653818 -0.000000000001 -2065.39569653823 -0.000000000056 -2065.39569654 18 2.057922379874e+03 -8.661008019579e+03 2.640848661374e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441525. IVT= 241000 IEndB= 241000 NGot= 939524096 MDV= 270033692 LenX= 270033692 LenY= 269960351 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= 36585 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679211168. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 8.12D+02 1.21D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 1.85D+02 2.04D+00. 105 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 1.13D+00 1.54D-01. 105 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 9.44D-04 3.71D-03. 90 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 2.43D-07 4.16D-05. 19 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 3.15D-11 4.74D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 5.55D-15 7.06D-09. InvSVY: IOpt=1 It= 1 EMax= 7.46D-14 Solved reduced A of dimension 532 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 361.285 -5.931 335.203 13.950 2.825 98.643 639.151 -24.640 650.399 38.932 9.012 158.026 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3350.800S 2017-10-17T15:37:37.000+02:00 -100.70653 -100.70104 -88.11304 -14.00453 -9.97421 -9.97031 -9.96843 -9.96459 -9.96372 -9.94396 -9.93429 -9.93237 -9.92959 -9.92861 -9.92838 -9.92790 -9.92557 -9.92539 -9.92435 -9.92137 -9.91909 -9.91852 -9.18554 -9.18007 -7.71415 -7.01126 -7.00580 -6.99766 -6.99720 -6.99214 -6.99176 -5.73759 -5.73213 -5.72333 -0.88274 -0.81599 -0.81189 -0.77885 -0.77420 -0.76394 -0.73054 -0.71559 -0.69703 -0.69256 -0.67684 -0.66350 -0.62745 -0.60115 -0.58186 -0.56859 -0.55474 -0.53115 -0.52912 -0.48612 -0.47296 -0.46496 -0.45947 -0.43522 -0.42560 -0.41926 -0.41504 -0.40806 -0.40669 -0.39897 -0.39633 -0.39252 -0.38775 -0.38177 -0.36776 -0.35926 -0.35523 -0.35024 -0.33766 -0.32769 -0.32524 -0.31941 -0.30895 -0.30497 -0.30286 -0.28536 -0.27203 -0.26807 -0.26707 -0.24537 -0.23254 -0.22529 -0.21864 -0.21448 -0.21039 -0.09126 -0.08633 -0.05509 -0.05016 -0.03514 -0.01778 -0.01708 -0.01514 -0.01180 0.01027 0.05652 0.06968 0.08780 0.09213 0.09401 0.11277 0.11508 0.11738 0.13120 0.13227 0.13901 0.14185 0.14324 0.15209 0.16074 0.17156 0.18357 0.18787 0.19663 0.19756 0.20401 0.21032 0.21786 0.22291 0.22651 0.23702 0.24149 0.24921 0.25175 0.26173 0.26603 0.27890 0.28175 0.28499 0.29167 0.29749 0.30214 0.30785 0.31102 0.31540 0.32114 0.32870 0.33343 0.33941 0.34361 0.35119 0.35347 0.36017 0.36347 0.36583 0.37479 0.37799 0.38618 0.39176 0.39345 0.39579 0.40076 0.40558 0.40721 0.41004 0.41876 0.41995 0.42566 0.43279 0.44360 0.45332 0.46135 0.46920 0.47665 0.48634 0.49339 0.49854 0.50746 0.52000 0.53191 0.54603 0.56449 0.56684 0.57859 0.59244 0.59955 0.60436 0.61141 0.62508 0.63112 0.63386 0.64070 0.65389 0.66916 0.67955 0.68257 0.68939 0.69520 0.70286 0.71906 0.73558 0.76418 0.78113 0.78629 0.79619 0.81721 0.83247 0.86123 0.88273 0.90315 0.91633 0.93362 0.93767 0.94834 0.95267 0.96396 0.97938 0.99214 1.00118 1.02235 1.03594 1.04674 1.05444 1.05798 1.06850 1.09795 1.11643 1.13721 1.14848 1.16809 1.20021 1.20421 1.23282 1.24368 1.25736 1.30884 1.32020 1.35721 1.40691 1.44222 1.45858 1.48644 5.10375 5.12197 5.21442 5.87134 5.87709 5.90320 5.90644 5.91006 5.91330 7.44803 8.80535 8.81915 22.23861 22.37221 22.44064 22.50859 22.51336 22.52656 22.53520 22.55773 22.59103 22.61481 22.66874 22.67851 22.68868 22.69644 22.71642 22.75058 22.77529 22.77690 31.55880 191.70667 217.70696 217.72182 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 30 31 32 33 34 35 Cl Cl S N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.066543 -0.054728 0.214210 -0.094487 0.029075 0.062151 0.357613 0.360660 -0.254687 -0.295184 -0.156148 -0.363851 -0.361740 -0.331395 -0.382148 -0.228309 -0.216640 -0.103022 -0.226171 -0.109909 -0.238650 -0.859261 0.237309 0.240694 0.223580 0.280657 0.299113 0.227324 0.254574 0.257665 0.232994 0.258857 0.269740 0.268145 0.268512 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl S N C C C C C C C C C C C C C C C C C C -0.066543 -0.054728 0.214210 -0.094487 0.029075 0.062151 0.357613 0.360660 -0.017378 -0.054490 -0.156148 -0.140271 -0.081083 -0.032282 -0.154824 0.026265 0.041025 -0.103022 0.006823 -0.109909 0.020207 -0.052865 0.00000 3.27179358e-02 2.06628187e+00 -1.23448464e-01 3.61285442e+02 -5.93102498e+00 3.35202964e+02 1.39500176e+01 2.82505690e+00 9.86426211e+01 -3.4344 -0.0016 0.0007 0.0013 1.8985 4.4129 17.2155 32.7605 38.6196 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2137 32.7558 38.6179 45.2330 51.0442 83.8285 90.9454 138.4991 152.9562 175.8365 185.9045 195.3941 217.2475 222.8124 239.4934 252.1247 299.0763 317.6861 341.5125 369.9863 389.1708 409.0134 427.4433 439.7374 469.3835 481.2198 501.7893 554.1843 579.0940 624.3283 631.7628 644.4984 667.7918 677.4318 693.2112 697.1621 721.0060 739.4437 788.0544 794.3904 824.3632 841.2216 844.6286 862.9055 873.1038 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