Gaussian 09 GINC-KIMIK2028 CBGUSER 000276461 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 290.2297999999998 0 1 AuxInfo=1/0/N:19,21,20,14,15,13,9,10,18,12,11,8,7,17,16,6,2,3,5,4,1/E:(4,5)(7,8)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:38SO1O1OONC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s7;s7;;s8;s8;s9s11;s10s11;s4s12;s5s16;s13s17;s11;s4;s5;s6;s9;s10;s12;s13;s14;s15;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-683.inp" -scrdir="/scratch/" chk=000276461.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000276461 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 32 16 16 16 16 14 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 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 0 0 0 0 0 2 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 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 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 R38 R39 1 1 1 1 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 16 17 18 19 19 19 20 20 20 21 21 21 2 3 6 7 16 20 17 21 8 22 9 10 12 13 14 23 15 24 14 15 19 16 25 18 26 27 28 17 18 29 30 31 32 33 34 35 36 37 38 1.4495 1.4418 1.7345 1.7169 1.3683 1.4515 1.3948 1.4524 1.4123 1.0294 1.4013 1.4002 1.4025 1.4185 1.3934 1.0969 1.3944 1.0972 1.407 1.4058 1.4912 1.4059 1.095 1.3892 1.0853 1.0884 1.0889 1.4139 1.4012 1.0904 1.0995 1.099 1.102 1.0967 1.0928 1.0958 1.0928 1.0953 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A60 A61 A62 A63 A64 A65 2 2 2 3 3 6 16 17 1 1 8 1 1 9 6 6 12 7 7 14 7 7 15 14 14 15 8 8 16 8 8 18 9 9 11 10 10 11 4 4 12 5 5 16 13 13 17 11 11 11 30 30 31 4 4 4 33 33 34 5 5 5 36 36 37 1 1 1 1 1 1 4 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 3 6 7 6 7 7 20 21 8 22 22 9 10 10 12 13 13 14 23 23 15 24 24 15 19 19 16 25 25 18 26 26 11 27 27 11 28 28 12 17 17 16 18 18 17 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 120.9455 101.804 109.869 108.9855 109.9075 103.7054 118.5804 113.6661 126.4125 117.9774 115.5269 119.6595 120.669 119.6685 121.2744 118.445 120.269 120.3609 119.9258 119.7113 120.2826 120.2379 119.4792 119.495 120.2773 120.2221 119.5106 122.4027 117.9684 119.7154 120.3826 119.9001 120.0554 119.9041 120.0403 120.1346 119.7618 120.1036 112.1076 127.7459 120.1355 120.096 120.0512 119.7081 120.6461 120.3905 118.9608 112.4914 112.6802 110.6379 106.8806 106.8801 106.9217 110.4839 109.6018 101.7113 110.8333 112.0373 111.8206 110.4897 102.2298 110.1486 111.5847 111.0647 111.0056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 7 7 2 2 3 3 6 6 20 20 16 16 16 21 21 17 17 17 1 1 22 22 1 1 10 10 1 1 9 9 6 6 13 13 6 6 12 12 7 7 23 23 7 7 24 24 15 15 19 19 14 14 19 19 14 14 14 15 15 15 8 8 25 25 8 8 26 26 4 4 12 12 5 5 16 16 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 6 6 6 6 6 6 7 7 7 7 7 7 16 16 20 20 20 17 17 21 21 21 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 14 14 14 14 15 15 15 15 19 19 19 19 19 19 16 16 16 16 18 18 18 18 17 17 17 17 18 18 18 18 8 22 8 22 8 22 9 10 9 10 9 10 12 17 33 34 35 16 18 36 37 38 12 13 12 13 14 23 14 23 15 24 15 24 16 25 16 25 18 26 18 26 11 27 11 27 11 28 11 28 9 27 9 27 10 28 10 28 30 31 32 30 31 32 4 17 4 17 17 29 17 29 5 18 5 18 13 29 13 29 -171.4695 5.0513 -42.607 133.9139 74.4289 -109.0502 -13.9479 165.4226 -149.3779 29.9926 94.2331 -86.3964 -179.9287 -1.1492 53.7453 -68.6695 172.8554 114.0581 -70.3267 -57.4851 -176.3561 65.5952 11.1956 -167.569 -165.3996 15.8358 179.8719 0.3843 0.495 -178.9926 -179.9138 -0.1374 -0.5433 179.233 -177.2244 6.812 1.5179 -174.4457 177.8311 -1.6588 -0.9463 179.5637 -0.0439 -179.8846 179.4448 -0.396 0.1407 -179.8576 -179.6373 0.3644 -0.3587 179.4818 -179.5031 0.3374 0.3105 -179.6912 179.4554 -0.5463 -148.9 -27.9925 91.6434 31.9619 152.8693 -87.4948 177.6194 -1.2648 -6.239 174.8768 0.1092 -179.2958 179.6017 0.1967 -2.6224 -178.2527 176.0701 0.4398 -175.4914 3.9221 0.1409 179.5543 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 228 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 38 38 38 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= 13530 NPrTT= 68387 LenC2= 11628 LenP2D= 36306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.50D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00316 0.00429 0.00607 0.00812 0.01104 0.01510 0.01560 0.01739 0.01834 0.01951 0.01988 0.01998 0.02005 0.02053 0.02075 0.02087 0.02114 0.02122 0.02132 0.02137 0.02156 0.02234 0.02288 0.02385 0.02838 0.03258 0.07153 0.07325 0.09508 0.10032 0.10085 0.10412 0.10690 0.10831 0.11431 0.13756 0.14999 0.15573 0.15891 0.15944 0.15978 0.15991 0.15999 0.16000 0.16002 0.16013 0.16047 0.16065 0.16110 0.16213 0.16327 0.16733 0.17939 0.19137 0.20164 0.21783 0.21985 0.22240 0.22879 0.23801 0.24189 0.24588 0.24951 0.24987 0.25650 0.25836 0.27623 0.28214 0.31847 0.33342 0.33502 0.33747 0.33793 0.33910 0.34008 0.34030 0.34165 0.34220 0.34393 0.34449 0.34544 0.34687 0.34936 0.34990 0.35065 0.35475 0.36293 0.38676 0.39070 0.41155 0.41599 0.41884 0.42189 0.43044 0.43546 0.44805 0.44957 0.45512 0.45792 0.46355 0.46843 0.47750 0.49062 0.51910 0.57322 0.68250 0.97302 RFO step: Lambda=-6.30823354D-08. 1 2 3 0.00220736 0.00000148 0.00000000 0.00000092 0.00000009 0.00000009 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 R38 R39 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 A60 A61 A62 A63 A64 A65 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 3.07880 3.06705 3.76077 3.57723 2.65139 2.79511 2.65006 2.77136 2.68126 1.96218 2.65442 2.65481 2.69113 2.68587 2.66864 2.06954 2.66852 2.06843 2.68508 2.68407 2.86811 2.65460 2.06684 2.66313 2.07233 2.07159 2.07120 2.71334 2.67507 2.06705 2.08604 2.08575 2.09247 2.08255 2.09192 2.07937 2.09207 2.07805 2.09142 2.14778 1.80995 1.88673 1.84592 1.86760 1.89398 2.05906 2.05363 2.01537 1.77112 1.98842 2.06243 2.06745 2.15329 2.06689 2.13591 2.07925 2.05526 2.10205 2.12535 2.05423 2.10432 2.12445 2.07215 2.10559 2.10507 2.11084 2.09552 2.07680 2.09864 2.09448 2.08998 2.11509 2.08200 2.08607 2.11633 2.07949 2.08735 2.03994 2.15395 2.08761 2.03233 2.16689 2.08381 2.10504 2.07849 2.09915 1.94762 1.94878 1.93217 1.88854 1.87099 1.87227 1.93975 1.92392 1.82711 1.92307 1.93203 1.91597 1.94288 1.83290 1.93885 1.91562 1.91623 1.91577 2.74861 0.58927 -1.25323 2.87061 0.74555 -1.41380 -0.34461 2.79114 -2.69097 0.44478 1.60768 -1.53976 2.22868 -0.97550 1.11968 -1.01772 -3.07711 -3.09379 0.02862 -1.09459 3.11670 1.04672 1.23247 -1.96075 -3.01033 0.07963 3.13531 0.02773 -0.00012 -3.10770 -3.14039 -0.01961 -0.00497 3.11581 3.10029 -0.03528 0.00861 -3.12696 -3.05995 0.06682 0.02967 -3.12675 0.00456 -3.13042 3.11165 -0.02333 0.00579 -3.14080 -3.11473 0.02187 -0.00371 3.13125 -3.11585 0.01912 -0.00162 -3.13820 3.11052 -0.02606 -2.61456 -0.49850 1.58625 0.55705 2.67312 -1.52532 3.05909 -0.02241 -0.08846 3.11322 -0.05416 3.12187 3.10223 -0.00494 0.04432 -3.07906 3.12169 -0.00168 -3.08196 0.02480 0.03992 -3.13651 0.00005 0.00000 -0.00007 -0.00002 -0.00001 -0.00003 0.00001 -0.00004 0.00008 0.00002 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00006 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 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0.00158 0.00052 0.00045 0.00061 0.00040 0.00056 0.00035 0.00050 0.00042 0.00045 0.00186 0.00182 0.00184 0.00002 0.00023 -0.00017 -0.00007 -0.00023 -0.00130 -0.00145 0.00008 -0.00007 0.00015 0.00013 -0.00001 -0.00004 -0.00015 -0.00022 0.00001 -0.00006 -0.00016 -0.00030 -0.00001 -0.00015 0.00024 0.00029 0.00009 0.00014 0.00001 0.00002 0.00003 0.00004 -0.00001 0.00000 0.00006 0.00007 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00323 -0.00322 -0.00329 -0.00321 -0.00320 -0.00326 -0.00009 -0.00012 0.00005 0.00002 -0.00005 0.00008 -0.00010 0.00003 0.00033 0.00014 0.00035 0.00016 -0.00028 -0.00042 -0.00007 -0.00020 3.07873 3.06708 3.75975 3.57698 2.65141 2.79494 2.65017 2.77120 2.68135 1.96213 2.65443 2.65480 2.69109 2.68579 2.66860 2.06955 2.66855 2.06843 2.68509 2.68402 2.86812 2.65461 2.06684 2.66319 2.07231 2.07159 2.07120 2.71330 2.67501 2.06705 2.08601 2.08576 2.09246 2.08255 2.09191 2.07940 2.09211 2.07806 2.09141 2.14776 1.80987 1.88678 1.84598 1.86767 1.89390 2.05926 2.05356 2.01587 1.77171 1.98872 2.06239 2.06751 2.15328 2.06701 2.13569 2.07935 2.05528 2.10201 2.12538 2.05422 2.10437 2.12441 2.07215 2.10554 2.10512 2.11078 2.09560 2.07679 2.09858 2.09456 2.08995 2.11508 2.08199 2.08609 2.11634 2.07947 2.08737 2.03981 2.15408 2.08762 2.03239 2.16680 2.08384 2.10502 2.07852 2.09913 1.94761 1.94875 1.93214 1.88856 1.87105 1.87225 1.93978 1.92409 1.82714 1.92299 1.93199 1.91587 1.94300 1.83298 1.93874 1.91545 1.91618 1.91590 2.75018 0.58977 -1.25171 2.87107 0.74713 -1.41328 -0.34416 2.79174 -2.69057 0.44533 1.60803 -1.53926 2.22911 -0.97505 1.12153 -1.01590 -3.07527 -3.09377 0.02885 -1.09476 3.11663 1.04649 1.23117 -1.96219 -3.01026 0.07956 3.13547 0.02786 -0.00013 -3.10774 -3.14054 -0.01984 -0.00496 3.11575 3.10013 -0.03558 0.00860 -3.12711 -3.05971 0.06711 0.02976 -3.12661 0.00456 -3.13041 3.11169 -0.02328 0.00578 -3.14080 -3.11467 0.02193 -0.00372 3.13123 -3.11583 0.01913 -0.00161 -3.13820 3.11050 -0.02608 -2.61779 -0.50172 1.58297 0.55384 2.66992 -1.52858 3.05900 -0.02253 -0.08842 3.11324 -0.05421 3.12195 3.10212 -0.00491 0.04465 -3.07892 3.12205 -0.00152 -3.08224 0.02438 0.03985 -3.13671 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000013 0.008874 0.002207 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.264247e-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 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 16 17 18 19 19 19 20 20 20 21 21 21 2 3 6 7 16 20 17 21 8 22 9 10 12 13 14 23 15 24 14 15 19 16 25 18 26 27 28 17 18 29 30 31 32 33 34 35 36 37 38 1.6292 1.623 1.9901 1.893 1.4031 1.4791 1.4024 1.4665 1.4189 1.0383 1.4047 1.4049 1.4241 1.4213 1.4122 1.0952 1.4121 1.0946 1.4209 1.4203 1.5177 1.4048 1.0937 1.4093 1.0966 1.0962 1.096 1.4358 1.4156 1.0938 1.1039 1.1037 1.1073 1.102 1.107 1.1004 1.1071 1.0997 1.1067 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-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 A60 A61 A62 A63 A64 A65 2 2 2 3 3 6 16 17 1 1 8 1 1 9 6 6 12 7 7 14 7 7 15 14 14 15 8 8 16 8 8 18 9 9 11 10 10 11 4 4 12 5 5 16 13 13 17 11 11 11 30 30 31 4 4 4 33 33 34 5 5 5 36 36 37 1 1 1 1 1 1 4 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 3 6 7 6 7 7 20 21 8 22 22 9 10 10 12 13 13 14 23 23 15 24 24 15 19 19 16 25 25 18 26 26 11 27 27 11 28 28 12 17 17 16 18 18 17 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 123.0587 103.7026 108.1019 105.7636 107.0058 108.517 117.9755 117.6643 115.4724 101.4774 113.9283 118.1684 118.4562 123.3745 118.4242 122.3785 119.1324 117.7578 120.4388 121.7737 117.6985 120.5685 121.7219 118.7253 120.6415 120.6114 120.9424 120.0647 118.992 120.2431 120.0046 119.7469 121.1859 119.2899 119.5231 121.2568 119.1462 119.5964 116.8802 123.4122 119.6115 116.444 124.1537 119.3934 120.6097 119.0885 120.2722 111.5901 111.657 110.7052 108.2052 107.1998 107.2731 111.1393 110.2325 104.6855 110.184 110.6972 109.7772 111.3187 105.0172 111.0878 109.7571 109.7921 109.7654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 7 7 2 2 3 3 6 6 20 20 16 16 16 21 21 17 17 17 1 1 22 22 1 1 10 10 1 1 9 9 6 6 13 13 6 6 12 12 7 7 23 23 7 7 24 24 15 15 19 19 14 14 19 19 14 14 14 15 15 15 8 8 25 25 8 8 26 26 4 4 12 12 5 5 16 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 6 6 6 6 6 6 7 7 7 7 7 7 16 16 20 20 20 17 17 21 21 21 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 14 14 14 14 15 15 15 15 19 19 19 19 19 19 16 16 16 16 18 18 18 18 17 17 17 17 18 18 18 8 22 8 22 8 22 9 10 9 10 9 10 12 17 33 34 35 16 18 36 37 38 12 13 12 13 14 23 14 23 15 24 15 24 16 25 16 25 18 26 18 26 11 27 11 27 11 28 11 28 9 27 9 27 10 28 10 28 30 31 32 30 31 32 4 17 4 17 17 29 17 29 5 18 5 18 13 29 13 157.484 33.7624 -71.8047 164.4737 42.7168 -81.0048 -19.7447 159.9203 -154.1812 25.4837 92.1133 -88.2218 127.6942 -55.8919 64.1527 -58.3112 -176.3056 -177.2609 1.64 -62.7153 178.5739 59.9727 70.6152 -112.3426 -172.4795 4.5627 179.6402 1.5891 -0.007 -178.0582 -179.931 -1.1237 -0.2847 178.5226 177.6334 -2.0214 0.4931 -179.1617 -175.3222 3.8282 1.6998 -179.1498 0.261 -179.3601 178.2846 -1.3366 0.3316 -179.9543 -178.4612 1.253 -0.2128 179.4074 -178.5248 1.0954 -0.0927 -179.8056 178.2198 -1.4931 -149.8034 -28.5617 90.8856 31.9165 153.1582 -87.3945 175.2731 -1.2839 -5.0685 178.3745 -3.1029 178.8698 177.7445 -0.2828 2.5392 -176.4169 178.8599 -0.0962 -176.5832 1.4207 2.2873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 290.2297999999998 AuxInfo=1/0/N:19,21,20,14,15,13,9,10,18,12,11,8,7,17,16,6,2,3,5,4,1/E:(4,5)(7,8)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:38SO1O1OONC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s7;s7;;s8;s8;s9s11;s10s11;s4s12;s5s16;s13s17;s11;s4;s5;s6;s9;s10;s12;s13;s14;s15;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.449515 0.000000 1.441751 2.515756 0.000000 5.232457 6.624032 4.630203 0.000000 6.800115 8.000435 6.681762 2.953995 0.000000 1.734542 2.477576 2.591222 4.752341 5.609412 0.000000 1.716857 2.596209 2.590738 5.395788 6.967876 2.714290 0.000000 2.812704 3.837670 3.181610 3.606907 4.199277 1.412265 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4.458820 6.315885 1.404755 2.838564 6.625807 5.268340 0.000000 5.454833 6.835653 5.631024 2.499772 1.402352 4.264018 5.321675 2.846720 6.173013 4.906719 6.283651 2.455247 2.453879 6.600230 5.443870 1.435839 0.000000 5.116777 6.283793 5.697444 3.768924 2.489872 3.766094 4.914367 2.454349 5.503246 4.809675 5.866631 2.824752 1.409269 5.943904 5.310116 2.461846 1.415587 0.000000 6.212618 6.888763 6.862078 8.100422 7.814717 7.113912 4.319728 6.817392 3.857249 3.857009 1.517739 7.236783 6.595159 2.553557 2.552714 7.429428 7.239283 6.846328 0.000000 6.916427 8.420652 6.345267 1.479109 2.939368 5.955864 7.204522 4.810512 8.389702 6.546020 8.440889 3.569564 5.165386 8.938013 7.253697 2.470488 3.118482 4.466290 9.411069 0.000000 7.715518 9.032722 7.991753 4.299438 1.466540 6.538794 7.239585 5.141276 7.847650 6.693989 7.430258 4.908876 4.288200 7.925995 6.793863 3.753493 2.455006 2.881019 7.983580 4.298900 0.000000 2.420962 2.744626 3.673588 5.723051 6.190783 1.038339 3.393315 2.070363 3.798767 4.367221 5.750700 3.341530 2.614611 5.021541 5.456404 4.523525 4.796357 4.011247 7.173374 6.796897 6.883062 0.000000 2.943870 2.639997 4.384321 7.660781 7.992618 3.941883 2.175108 4.600476 1.095154 3.456534 3.468472 5.618916 4.811796 2.195984 3.929662 6.611267 6.766062 5.962500 4.747537 9.027298 8.491689 3.576275 0.000000 2.953190 4.438776 2.671781 4.272989 5.525420 3.876104 2.176185 3.579155 3.456951 1.094566 3.467675 3.327019 4.317771 3.930400 2.194896 3.878604 4.589444 4.787072 4.745672 5.749233 6.521641 4.574689 4.346354 0.000000 3.309732 4.752700 2.752452 2.587895 4.569955 2.664750 4.171194 2.187434 5.443910 4.026061 6.338045 1.093727 3.447326 6.397699 5.256813 2.158458 3.442895 3.918205 7.692693 3.759896 5.870769 3.685566 5.878773 3.309770 0.000000 4.134835 4.834004 5.254463 5.333664 4.656064 2.741731 4.087396 2.186676 4.294900 4.606052 5.418262 3.450085 1.096632 4.974284 5.237048 3.935086 3.443885 2.173074 6.561552 6.242968 4.933892 2.430351 4.407853 4.923654 4.359117 0.000000 5.010605 5.094342 6.171740 8.564738 8.396759 5.928178 3.407333 6.102581 2.170424 3.932420 2.180772 6.970984 5.921100 1.096239 3.438994 7.587294 7.449845 6.667369 2.757254 9.929776 8.615615 5.651994 2.525384 5.026513 7.404825 5.522751 0.000000 5.013157 6.218096 5.097631 5.729856 6.084989 5.878442 3.405798 5.366690 3.931051 2.168639 2.180915 5.292117 5.517950 3.439402 1.096034 5.366864 5.537987 5.630498 2.757385 7.073996 6.671579 6.325036 5.025631 2.521673 5.581445 5.933947 4.346922 0.000000 5.991168 7.044874 6.700119 4.672588 2.762864 4.646782 5.616152 3.439099 5.996973 5.532645 6.195206 3.918535 2.163646 6.268634 5.825023 3.458187 2.182088 1.093837 7.002960 5.205739 2.555697 4.711915 6.426045 5.639582 5.011955 2.485172 6.861508 6.120715 0.000000 6.707707 7.575123 7.220191 7.770893 7.324797 7.447381 4.843221 6.948705 4.614160 4.116398 2.180614 7.216981 6.654234 3.424847 2.724957 7.201765 6.932396 6.678948 1.103885 9.002069 7.430623 7.595815 5.576966 4.841676 7.722937 6.739444 3.746559 2.527041 6.785086 0.000000 6.707069 7.218328 7.552684 8.795223 8.242926 7.476295 4.843968 7.213188 4.108065 4.623035 2.181330 7.797805 6.823309 2.713375 3.434816 8.002022 7.662712 7.093778 1.103733 10.070520 8.250452 7.389173 4.831070 5.587193 8.339922 6.624284 2.503742 3.762881 7.109506 1.788321 0.000000 6.666143 7.256562 7.195447 8.789467 8.730401 7.800448 4.809125 7.610619 4.352056 4.332231 2.172091 7.965067 7.524207 3.088893 3.063002 8.216236 8.150841 7.831010 1.107286 10.133814 8.974218 7.892270 5.197777 5.168596 8.306238 7.513534 3.203803 3.162983 8.050248 1.779757 1.780474 0.000000 7.512647 9.017655 7.104365 2.139616 2.280840 6.468878 7.601122 5.193791 8.687919 6.898656 8.549580 4.119817 5.254988 9.107977 7.438086 2.811779 2.933660 4.294420 9.396621 1.102040 3.467967 7.219503 9.358685 6.205845 4.537304 6.290016 10.051799 7.199576 4.835651 8.897766 9.994859 10.179926 0.000000 6.977634 8.377717 6.451172 2.132067 3.450934 5.804844 7.515829 4.764677 8.686389 7.041281 9.019897 3.609037 5.172605 9.367554 7.881486 2.759167 3.422321 4.599649 10.084590 1.106997 4.731730 6.611614 9.210452 6.270150 3.743103 6.207546 10.339684 7.826622 5.352486 9.756729 10.696455 10.832887 1.811571 0.000000 7.466560 9.000463 6.684119 2.055177 3.851771 6.711080 7.759723 5.653921 9.013080 6.992529 8.952462 4.314295 6.134370 9.539607 7.680566 3.337490 4.114063 5.486158 9.886697 1.100355 5.177916 7.615836 9.695756 6.093999 4.284109 7.225031 10.567203 7.394787 6.239153 9.440735 10.626324 10.527314 1.811748 1.805696 0.000000 7.955386 9.158955 8.352482 4.843193 2.134682 6.559320 7.632797 5.218840 8.168239 7.269717 8.009730 5.161141 4.236472 8.338948 7.465551 4.140040 2.789783 2.877017 8.626654 4.732692 1.107074 6.793088 8.692703 7.147112 6.160742 4.752412 8.969393 7.470416 2.344686 8.160788 8.800156 9.656483 3.944541 4.924897 5.702747 0.000000 8.653442 10.025280 8.808551 4.710875 2.048344 7.534767 8.143859 6.122648 8.791655 7.478033 8.185818 5.733371 5.355556 8.800086 7.498563 4.460137 3.328752 3.952729 8.626963 4.460905 1.099657 7.932527 9.487441 7.235306 6.617330 6.030349 9.498156 7.239046 3.649634 7.967594 8.928104 9.582627 3.467007 4.983862 5.192560 1.804967 0.000000 7.514963 8.788141 7.922003 4.774568 2.131561 6.506305 6.794389 5.154965 7.261875 6.237567 6.649587 5.105248 4.177832 7.182927 6.152147 4.096303 2.766730 2.857720 7.081633 5.053637 1.106732 6.770407 7.942219 6.219763 6.107644 4.687806 7.806137 6.034535 2.362156 6.509456 7.283694 8.096411 4.313528 5.568605 5.899854 1.811138 1.804779 0.000000 0.3582083 0.1844037 0.1475850 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= 243 243 243 243 243 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13530 NPrTT= 68387 LenC2= 11706 LenP2D= 36342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.50D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 243 243 243 243 243 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1333.32667984758 -1333.30165867955 0.025021168032 -1333.73786562365 -0.436206944096 -1333.78399372613 -0.046128102485 -1333.93745237830 -0.153458652171 -1333.94875919642 -0.011306818116 -1333.95024525150 -0.001486055087 -1333.95088196888 -0.000636717378 -1333.95091410055 -0.000032131666 -1333.95104380105 -0.000129700497 -1333.95104306771 0.000000733333 -1333.95104469751 -0.000001629792 -1333.95104483991 -0.000000142406 -1333.95104490904 -0.000000069131 -1333.95104491404 -0.000000005002 -1333.95104491427 -0.000000000222 -1333.95104491435 -0.000000000089 -1333.95104491432 0.000000000038 -1333.95104491 18 1.330544091931e+03 -6.820759513682e+03 2.311041003500e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.80910856e-01 -2.18493308e+00 -4.15403830e-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 36 37 38 16 8 8 8 8 7 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 1 1 1 1 -0.032090902 -0.099714879 -0.054625347 0.112208538 0.097302588 -0.102198828 -0.079232522 0.075735930 0.154215459 0.000063747 0.000704644 0.010311090 -0.003441029 -0.010851587 0.000506915 -0.032293971 -0.009846070 -0.029770623 0.029563822 -0.055437948 0.017308894 0.007304571 0.002390497 0.000109465 0.005605926 0.012176668 -0.014910191 -0.016013976 0.006698213 0.010318166 0.001630851 -0.005885045 0.000007218 -0.000034048 0.001924678 -0.001583068 0.006209839 0.004199590 -0.002676941 -0.000005996 -0.000784114 0.000755125 0.000306377 -0.001086180 -0.000037896 0.011624224 0.004267011 -0.009106491 0.007435781 -0.000409801 0.002218590 -0.003371010 0.000867313 -0.001481122 0.006195554 -0.012186756 0.003575070 0.004629703 -0.003691357 0.012816289 -0.003154707 -0.012845689 0.004063717 0.008263809 0.002290072 0.008199632 -0.001400649 0.001072622 0.000897418 0.002378499 0.000272195 -0.000743380 -0.002334060 -0.000970790 -0.002144470 0.003652512 0.000395619 -0.006543673 0.003545390 -0.001546285 -0.002225523 -0.001521008 -0.002440638 0.002796292 -0.001436958 -0.002210157 -0.002311367 -0.002767644 -0.001058659 0.001829343 0.002026151 0.000184098 -0.003111139 0.002785416 -0.000026295 0.002840887 -0.003378306 -0.002127078 0.002733458 -0.008936054 0.000791282 0.001402939 -0.006521680 -0.002085272 0.004996424 -0.003832240 0.009088408 0.002176614 -0.009470333 0.002102870 -0.002309136 -0.004193619 0.002740300 -0.008299814 0.154215459 0.028319451 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1334.03412089934 -1334.03413989673 -0.000018997388 -1334.03413809658 0.000001800149 -1334.03414007581 -0.000001979230 -1334.03414014370 -0.000000067889 -1334.03414015157 -0.000000007873 -1334.03414016108 -0.000000009511 -1334.03414016136 -0.000000000282 -1334.03414016137 -0.000000000013 -1334.03414016138 -0.000000000008 -1334.03414016 10 1.328475988437e+03 -6.732115931293e+03 2.268449100547e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 -88.284273 -18.811726 -18.781835 -18.761918 -18.761480 -14.030455 -9.979571 -9.970243 -9.967042 -9.957113 -9.952295 -9.941271 -9.937920 -9.935470 -9.933483 -9.928317 -9.926785 -9.923394 -9.921658 -9.909271 -9.909158 -7.875890 -5.896040 -5.893647 -5.893010 -0.988522 -0.965024 -0.953878 -0.876368 -0.843714 -0.807138 -0.773052 -0.731299 -0.701022 -0.695826 -0.689076 -0.661172 -0.644728 -0.622754 -0.604331 -0.574440 -0.563747 -0.546953 -0.536094 -0.494903 -0.485499 -0.472654 -0.458431 -0.441185 -0.437482 -0.430481 -0.425834 -0.422724 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57.396907 57.407394 57.407996 57.407993 57.402267 57.392988 57.384253 57.396317 57.398154 57.383786 57.382761 80.068302 105.856288 105.853353 105.841576 105.841588 495.402689 1.328475988437D+03 PT13190.800S 2018-03-26T07:06:06.000+02:00 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 36 37 38 S O O O O N 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 H H H H 1.162807 -0.573969 -0.524670 -0.258056 -0.311506 -0.816279 -0.109671 0.637153 -0.245639 -0.160163 0.483900 -0.502275 -0.477567 -0.380738 -0.397856 0.190343 0.206109 -0.312827 -0.816053 -0.509382 -0.523552 0.354576 0.280013 0.257539 0.306813 0.227067 0.249338 0.251042 0.237547 0.233662 0.231412 0.245086 0.253285 0.213838 0.222799 0.217836 0.233796 0.224241 0.00000 -14.03045 -9.97957 -9.97024 -9.96704 -9.95711 -9.95229 -9.94127 -9.93792 -9.93547 -9.93348 -9.92832 -9.92678 -9.92339 -9.92166 -9.90927 -9.90916 -7.87589 -5.89604 -5.89365 -5.89301 -0.98852 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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 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0.13093 0.17601 0.09151 1.17419 0.81433 0.72355 0.73274 0.92707 0.87245 0.93488 0.22965 0.14730 0.24319 1.17438 0.81433 0.74850 0.69008 0.67697 0.97672 0.97303 0.06226 0.19314 0.21120 1.17435 0.81430 0.74857 0.68914 0.95612 0.81698 0.86069 0.20254 0.12603 0.14791 0.49505 0.22720 0.50752 0.20794 0.50650 0.20589 0.50378 0.18366 0.51390 0.26088 0.51453 0.24243 0.51417 0.24101 0.51507 0.24353 0.50928 0.26106 0.50962 0.26263 0.50537 0.24954 0.50969 0.23660 0.51252 0.27190 0.51398 0.25230 0.51141 0.26424 0.51273 0.23975 0.51117 0.26125 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 36 37 38 S O O O O N 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 H H H H 0.943105 -0.538221 -0.515383 -0.287209 -0.272536 -0.506843 -0.098568 0.367651 -0.265311 -0.200460 0.449602 -0.458579 -0.407366 -0.367132 -0.368911 0.240210 0.219160 -0.298558 -0.799346 -0.520605 -0.536627 0.277747 0.284543 0.287611 0.312568 0.225216 0.243040 0.244817 0.241405 0.229663 0.227748 0.245083 0.253712 0.215582 0.233723 0.224356 0.247526 0.227587 0.00000 -1.33396100e+00 -3.52654213e+00 -1.45164918e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3906 -8.9636 -3.6897 10.2692 -114.1909 -137.9863 -126.6671 -13.8316 -1.6368 -0.0733 12.0905 -11.7049 -0.3856 -13.8316 -1.6368 -0.0733 -166.0221 -128.7469 -43.0242 -70.2586 -102.9125 -13.7663 -34.7474 -18.1900 -12.9812 -21.5424 -5768.0631 -2921.1904 -1071.4463 -172.3763 44.0325 -197.6330 -24.5113 131.3702 -57.1953 -1423.2342 -1131.3990 -665.2199 97.7535 101.9450 -36.1246 0 -1334.0341402 5.356E-9 2.516E-5 8.9889886,-8.7022748,-0.2867138,-10.283483,-1.2169374,-0.0545111 C01 [X(C15H17N1O4S1)] -1.333961 -3.5265421 -1.4516492 @ -0.000089202 -0.000036448 -0.000004792 0.000037855 0.000026280 -0.000025384 0.000007901 0.000000336 0.000006207 -0.000034644 0.000012986 -0.000021177 -0.000016217 -0.000029513 -0.000041691 0.000109739 0.000064420 0.000055523 -0.000014323 0.000022478 -0.000002541 -0.000082518 -0.000100647 0.000021119 0.000008330 -0.000001227 0.000007157 -0.000008698 0.000005353 -0.000006365 -0.000006000 0.000009639 0.000000812 0.000016147 0.000019157 -0.000010120 0.000037365 0.000055077 0.000003962 0.000007993 -0.000002146 0.000001612 -0.000003232 -0.000014387 -0.000006162 -0.000006274 -0.000024975 0.000013244 0.000044247 0.000013067 -0.000006713 -0.000038850 -0.000013573 0.000004665 0.000001332 -0.000004532 -0.000001557 0.000048834 0.000001243 0.000001342 0.000017085 0.000019711 0.000037738 -0.000001311 -0.000012032 -0.000019261 -0.000000450 0.000004173 0.000002390 0.000003754 -0.000009514 0.000005374 -0.000003798 -0.000003404 0.000007018 -0.000003250 -0.000004529 0.000004773 0.000000470 0.000003059 -0.000000364 -0.000001558 -0.000000681 -0.000003089 0.000004041 -0.000002976 0.000004601 0.000002847 0.000001852 0.000000405 -0.000006767 -0.000001769 -0.000004812 0.000003020 0.000000836 -0.000010833 -0.000005049 -0.000002432 0.000004169 -0.000005915 -0.000009459 0.000007103 -0.000004923 -0.000002331 0.000004024 -0.000013556 -0.000007111 -0.000015427 -0.000015633 0.000005271 -0.000013721 0.000011207 0.000018749 0.000000773 290.2297999999998 AuxInfo=1/0/N:19,21,20,14,15,13,9,10,18,12,11,8,7,17,16,6,2,3,5,4,1/E:(4,5)(7,8)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:38SO1O1OONC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s7;s7;;s8;s8;s9s11;s10s11;s4s12;s5s16;s13s17;s11;s4;s5;s6;s9;s10;s12;s13;s14;s15;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000276461 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H17NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.2297999999998 0 1 AuxInfo=1/0/N:19,21,20,14,15,13,9,10,18,12,11,8,7,17,16,6,2,3,5,4,1/E:(4,5)(7,8)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:38SO1O1OONC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s7;s7;;s8;s8;s9s11;s10s11;s4s12;s5s16;s13s17;s11;s4;s5;s6;s9;s10;s12;s13;s14;s15;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2244.inp" -scrdir="/scratch/" chk=000276461-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 000276461 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 32 16 16 16 16 14 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 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 0 0 0 0 0 2 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 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 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| 0.000211 0.000055 0.140933 0.028125 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.178440e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1801.1566431533 252 584 252 81 81 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 38 38 38 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 0 0 0 290.2297999999998 AuxInfo=1/0/N:19,21,20,14,15,13,9,10,18,12,11,8,7,17,16,6,2,3,5,4,1/E:(4,5)(7,8)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:38SO1O1OONC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s7;s7;;s8;s8;s9s11;s10s11;s4s12;s5s16;s13s17;s11;s4;s5;s6;s9;s10;s12;s13;s14;s15;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.629233 0.000000 1.623014 2.858926 0.000000 5.569971 7.126966 5.007344 0.000000 6.778040 8.200059 6.837858 2.834709 0.000000 1.990114 2.855008 2.889584 4.832746 5.663266 0.000000 1.892989 2.855579 2.831026 5.767268 6.494848 3.152273 0.000000 2.898712 4.100006 3.475669 3.712825 4.246749 1.418862 3.425477 0.000000 2.840230 3.114387 4.072812 6.986652 7.322069 3.928212 1.404657 4.304901 0.000000 2.844535 4.114964 3.114039 5.081981 5.888699 3.891825 1.404863 3.714203 2.473422 0.000000 4.695255 5.424154 5.398545 7.061111 7.066633 5.655054 2.802277 5.467314 2.468038 2.468377 0.000000 3.467101 4.910024 3.368561 2.392516 3.704253 2.442287 4.005363 1.424086 5.152217 3.859074 5.936314 0.000000 3.940176 4.959113 4.761370 4.237829 3.762596 2.488596 3.968211 1.421300 4.511920 4.221304 5.414405 2.453335 0.000000 4.153929 4.509829 5.203632 7.546546 7.571545 5.141233 2.411433 5.249344 1.412182 2.836218 1.420883 6.004387 5.204511 0.000000 4.156382 5.243157 4.502463 5.847118 6.208263 5.111082 2.410805 4.778631 2.835019 1.412122 1.420346 4.949686 4.952406 2.444622 0.000000 4.746206 6.233682 4.578043 1.403053 2.412797 3.738344 4.916877 2.461417 6.014148 4.458820 6.315885 1.404756 2.838565 6.625808 5.268340 0.000000 5.454834 6.835654 5.631024 2.499771 1.402352 4.264018 5.321675 2.846720 6.173014 4.906719 6.283651 2.455248 2.453880 6.600231 5.443870 1.435839 0.000000 5.116778 6.283794 5.697444 3.768923 2.489872 3.766094 4.914367 2.454349 5.503246 4.809675 5.866632 2.824752 1.409270 5.943904 5.310117 2.461847 1.415587 0.000000 6.212618 6.888764 6.862078 8.100422 7.814716 7.113912 4.319729 6.817393 3.857249 3.857010 1.517739 7.236783 6.595159 2.553557 2.552714 7.429427 7.239283 6.846328 0.000000 6.916428 8.420653 6.345267 1.479109 2.939368 5.955864 7.204522 4.810512 8.389702 6.546020 8.440889 3.569565 5.165386 8.938014 7.253697 2.470488 3.118482 4.466290 9.411069 0.000000 7.715518 9.032723 7.991753 4.299438 1.466540 6.538795 7.239585 5.141277 7.847651 6.693989 7.430259 4.908876 4.288201 7.925996 6.793864 3.753493 2.455006 2.881020 7.983580 4.298900 0.000000 2.420962 2.744627 3.673588 5.723051 6.190783 1.038339 3.393315 2.070363 3.798768 4.367220 5.750699 3.341529 2.614610 5.021541 5.456403 4.523525 4.796357 4.011246 7.173374 6.796897 6.883062 0.000000 2.943870 2.639997 4.384322 7.660782 7.992619 3.941883 2.175109 4.600477 1.095154 3.456534 3.468472 5.618917 4.811796 2.195984 3.929662 6.611268 6.766062 5.962501 4.747538 9.027299 8.491689 3.576275 0.000000 2.953190 4.438776 2.671781 4.272989 5.525420 3.876104 2.176184 3.579155 3.456951 1.094565 3.467675 3.327019 4.317771 3.930399 2.194896 3.878604 4.589444 4.787073 4.745673 5.749234 6.521642 4.574688 4.346354 0.000000 3.309733 4.752701 2.752452 2.587895 4.569954 2.664750 4.171193 2.187433 5.443910 4.026061 6.338045 1.093726 3.447326 6.397699 5.256813 2.158457 3.442895 3.918205 7.692693 3.759896 5.870769 3.685566 5.878774 3.309770 0.000000 4.134835 4.834004 5.254463 5.333664 4.656064 2.741731 4.087396 2.186677 4.294900 4.606052 5.418262 3.450085 1.096632 4.974284 5.237048 3.935087 3.443885 2.173074 6.561552 6.242969 4.933893 2.430351 4.407853 4.923654 4.359118 0.000000 5.010605 5.094343 6.171740 8.564739 8.396760 5.928178 3.407334 6.102582 2.170424 3.932421 2.180772 6.970985 5.921101 1.096240 3.438995 7.587295 7.449845 6.667370 2.757254 9.929777 8.615615 5.651994 2.525384 5.026514 7.404825 5.522751 0.000000 5.013158 6.218097 5.097631 5.729856 6.084989 5.878442 3.405798 5.366691 3.931052 2.168639 2.180916 5.292117 5.517950 3.439402 1.096035 5.366863 5.537987 5.630499 2.757385 7.073996 6.671579 6.325036 5.025631 2.521673 5.581445 5.933948 4.346923 0.000000 5.991168 7.044874 6.700118 4.672588 2.762864 4.646782 5.616152 3.439099 5.996974 5.532645 6.195206 3.918536 2.163646 6.268635 5.825023 3.458187 2.182088 1.093837 7.002960 5.205740 2.555698 4.711914 6.426046 5.639582 5.011955 2.485172 6.861508 6.120716 0.000000 6.707708 7.575124 7.220191 7.770893 7.324797 7.447381 4.843221 6.948706 4.614160 4.116398 2.180614 7.216982 6.654234 3.424847 2.724957 7.201765 6.932396 6.678949 1.103885 9.002069 7.430623 7.595815 5.576966 4.841676 7.722937 6.739444 3.746559 2.527041 6.785086 0.000000 6.707069 7.218328 7.552683 8.795223 8.242925 7.476295 4.843967 7.213188 4.108064 4.623034 2.181330 7.797805 6.823308 2.713375 3.434815 8.002022 7.662711 7.093778 1.103732 10.070519 8.250452 7.389172 4.831069 5.587192 8.339922 6.624284 2.503742 3.762881 7.109506 1.788321 0.000000 6.666143 7.256563 7.195446 8.789466 8.730401 7.800448 4.809125 7.610619 4.352055 4.332232 2.172091 7.965067 7.524207 3.088892 3.063002 8.216235 8.150840 7.831011 1.107286 10.133814 8.974218 7.892269 5.197777 5.168596 8.306238 7.513534 3.203803 3.162983 8.050247 1.779757 1.780473 0.000000 7.512648 9.017656 7.104365 2.139616 2.280840 6.468878 7.601122 5.193791 8.687919 6.898656 8.549581 4.119818 5.254989 9.107977 7.438086 2.811779 2.933660 4.294420 9.396621 1.102040 3.467967 7.219503 9.358685 6.205846 4.537304 6.290016 10.051800 7.199576 4.835651 8.897767 9.994859 10.179927 0.000000 6.977635 8.377717 6.451172 2.132067 3.450934 5.804844 7.515829 4.764678 8.686389 7.041281 9.019897 3.609038 5.172606 9.367554 7.881486 2.759168 3.422322 4.599650 10.084590 1.106997 4.731730 6.611614 9.210453 6.270150 3.743103 6.207547 10.339685 7.826622 5.352487 9.756730 10.696455 10.832887 1.811571 0.000000 7.466561 9.000463 6.684119 2.055177 3.851771 6.711081 7.759722 5.653921 9.013080 6.992529 8.952462 4.314295 6.134370 9.539607 7.680566 3.337490 4.114063 5.486158 9.886697 1.100355 5.177915 7.615836 9.695756 6.093999 4.284109 7.225031 10.567203 7.394786 6.239154 9.440735 10.626324 10.527314 1.811749 1.805695 0.000000 7.955386 9.158955 8.352482 4.843193 2.134682 6.559321 7.632797 5.218840 8.168239 7.269717 8.009730 5.161141 4.236473 8.338948 7.465551 4.140040 2.789783 2.877017 8.626654 4.732693 1.107075 6.793087 8.692704 7.147112 6.160742 4.752413 8.969393 7.470416 2.344686 8.160788 8.800156 9.656483 3.944541 4.924898 5.702747 0.000000 8.653443 10.025281 8.808551 4.710875 2.048344 7.534767 8.143859 6.122648 8.791655 7.478033 8.185819 5.733371 5.355557 8.800087 7.498563 4.460137 3.328752 3.952730 8.626963 4.460905 1.099657 7.932526 9.487442 7.235306 6.617330 6.030349 9.498157 7.239046 3.649635 7.967594 8.928103 9.582627 3.467007 4.983863 5.192561 1.804967 0.000000 7.514963 8.788141 7.922002 4.774568 2.131560 6.506305 6.794388 5.154965 7.261875 6.237566 6.649587 5.105248 4.177832 7.182927 6.152146 4.096303 2.766729 2.857720 7.081632 5.053637 1.106732 6.770406 7.942219 6.219763 6.107643 4.687806 7.806138 6.034534 2.362157 6.509455 7.283694 8.096410 4.313528 5.568605 5.899854 1.811138 1.804779 0.000000 C15H17NO4S 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 0 0 0 290.2297999999998 AuxInfo=1/0/N:19,21,20,14,15,13,9,10,18,12,11,8,7,17,16,6,2,3,5,4,1/E:(4,5)(7,8)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:38SO1O1OONC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s7;s7;;s8;s8;s9s11;s10s11;s4s12;s5s16;s13s17;s11;s4;s5;s6;s9;s10;s12;s13;s14;s15;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3582083 0.1844036 0.1475850 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= 13530 NPrTT= 68387 LenC2= 11706 LenP2D= 36342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.50D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 244 244 244 244 244 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1333.36575894602 -1333.52775999356 -0.162001047539 -1333.09813093627 0.429629057294 -1333.12976195714 -0.031631020872 -1333.91408341145 -0.784321454310 -1332.87260221931 1.041481192136 -1333.82969287827 -0.957090658953 -1333.97374307195 -0.144050193684 -1334.03254240049 -0.058799328535 -1334.03347148277 -0.000929082282 -1334.03417393212 -0.000702449355 -1334.03422547587 -0.000051543749 -1334.03423035443 -0.000004878553 -1334.03411561124 0.000114743189 -1334.03411470718 0.000000904059 -1334.03411592660 -0.000001219421 -1334.03411602099 -0.000000094391 -1334.03411628033 -0.000000259338 -1334.03411629244 -0.000000012111 -1334.03411629342 -0.000000000979 -1334.03411629361 -0.000000000193 -1334.03411629363 -0.000000000017 -1334.03411629365 -0.000000000017 -1334.03411629 23 1.328476148288e+03 -6.732116131991e+03 2.268449224256e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428971. IVT= 212578 IEndB= 212578 NGot= 939524096 MDV= 431192138 LenX= 431192138 LenY= 431128193 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= 31878 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227705. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 1.05D+03 2.61D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 3.41D+02 3.43D+00. 114 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 1.66D+00 1.42D-01. 114 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 1.14D-03 3.76D-03. 85 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 2.08D-07 3.18D-05. 9 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 2.29D-11 3.17D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 3.13D-15 5.87D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 553 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.967 -23.238 226.126 19.409 4.314 178.877 579.074 -122.193 461.622 80.159 20.991 426.105 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3506.800S 2018-03-26T07:20:53.000+02:00 -88.28428 -18.81173 -18.78183 -18.76192 -18.76148 -14.03046 -9.97956 -9.97023 -9.96704 -9.95711 -9.95230 -9.94127 -9.93792 -9.93547 -9.93348 -9.92832 -9.92678 -9.92339 -9.92166 -9.90926 -9.90916 -7.87589 -5.89604 -5.89365 -5.89301 -0.98852 -0.96502 -0.95387 -0.87637 -0.84371 -0.80713 -0.77304 -0.73130 -0.70103 -0.69583 -0.68907 -0.66117 -0.64473 -0.62275 -0.60433 -0.57444 -0.56374 -0.54695 -0.53609 -0.49489 -0.48549 -0.47265 -0.45843 -0.44119 -0.43748 -0.43048 -0.42583 -0.42272 -0.40677 -0.40431 -0.40101 -0.39943 -0.39213 -0.39068 -0.38764 -0.38535 -0.36834 -0.35765 -0.35026 -0.34342 -0.33877 -0.33634 -0.32260 -0.30770 -0.30679 -0.28984 -0.25741 -0.25099 -0.24939 -0.24747 -0.24422 -0.23816 -0.23551 -0.23156 -0.20993 -0.18577 -0.10862 -0.07399 -0.06196 -0.04575 -0.03054 -0.01314 0.00501 0.01812 0.02589 0.05139 0.06407 0.07514 0.07877 0.08229 0.09044 0.09810 0.09901 0.12269 0.12535 0.13487 0.13619 0.14288 0.14588 0.14724 0.15336 0.16037 0.16260 0.16620 0.17293 0.17376 0.18267 0.18482 0.18744 0.20180 0.20450 0.21558 0.22060 0.22897 0.23773 0.24294 0.24708 0.25617 0.25897 0.27030 0.27771 0.28960 0.29135 0.30088 0.30705 0.30812 0.31810 0.32238 0.32876 0.33068 0.33871 0.34480 0.35244 0.36238 0.36498 0.36721 0.37474 0.37598 0.38815 0.39073 0.39598 0.40300 0.40557 0.40888 0.41736 0.42032 0.43081 0.43966 0.45033 0.45769 0.47426 0.47655 0.48819 0.50272 0.50758 0.51584 0.52118 0.55376 0.57385 0.58726 0.59332 0.60287 0.60536 0.61773 0.62377 0.62919 0.63971 0.66368 0.67422 0.68178 0.70281 0.70916 0.72669 0.74047 0.75963 0.76253 0.77492 0.78134 0.80029 0.81785 0.83534 0.84938 0.85293 0.86257 0.87239 0.88444 0.90471 0.91312 0.92827 0.94459 0.95001 0.97091 0.98511 0.99387 1.00326 1.02068 1.02318 1.02809 1.03393 1.05183 1.06023 1.07091 1.07581 1.08165 1.10752 1.12968 1.13897 1.16290 1.17776 1.20213 1.20934 1.25185 1.27015 1.31545 1.32816 1.39478 1.44124 1.44362 1.45687 1.58240 1.74180 1.78649 5.08685 5.10680 5.13471 7.40633 22.25840 22.28021 22.49825 22.51301 22.52182 22.53347 22.55473 22.58221 22.59691 22.62873 22.63644 22.68529 22.69334 22.76181 22.76861 31.51090 41.42961 41.44757 41.54399 41.55730 191.64810 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 36 37 38 S O O O O N 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 H H H H 0.943035 -0.538228 -0.515368 -0.287318 -0.272518 -0.506785 -0.098458 0.367428 -0.265355 -0.200453 0.449545 -0.458685 -0.407501 -0.367037 -0.368919 0.240604 0.219119 -0.298478 -0.799308 -0.520599 -0.536610 0.277748 0.284528 0.287585 0.312610 0.225242 0.243030 0.244824 0.241392 0.229657 0.227746 0.245075 0.253714 0.215566 0.233723 0.224349 0.247522 0.227578 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 S O O O O N C C C C C C C C C C C C C C C 0.943035 -0.538228 -0.515368 -0.287318 -0.272518 -0.229036 -0.098458 0.367428 0.019173 0.087132 0.449545 -0.146075 -0.182259 -0.124007 -0.124095 0.240604 0.219119 -0.057086 -0.096830 0.182403 0.162839 0.00000 -1.39098597e+00 3.53209651e+00 1.38277840e+00 2.88967352e+02 -2.32379111e+01 2.26126321e+02 1.94093430e+01 4.31415661e+00 1.78876819e+02 -15.4184 -6.5025 -0.0010 0.0006 0.0017 2.8290 9.2063 15.9382 22.3134 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 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|A|A|A|A|A|A|A|A|A 7.1773 15.4258 21.8356 39.6414 56.9578 59.8554 68.2751 93.3479 119.3730 127.8061 130.7050 154.8919 164.9576 183.7701 199.1179 223.1542 235.0345 252.7743 281.5487 289.6265 295.9519 333.0150 372.6588 379.7422 392.1170 408.5032 409.2619 445.5015 449.5059 483.5840 497.9163 509.1284 579.4511 592.0409 621.0658 634.3718 706.8936 708.8778 721.3973 730.3901 776.1558 793.7455 804.8860 825.5897 830.0271 850.6439 892.2031 899.9446 913.7990 951.3465 963.2370 979.6785 981.9578 990.5959 991.7770 994.6543 1048.5687 1048.8635 1108.6741 1109.6831 1110.5981 1120.1106 1145.3563 1154.4856 1175.6292 1186.1453 1206.7445 1217.1224 1218.4439 1252.8079 1283.6348 1297.7667 1379.7224 1380.1396 1391.2629 1398.2816 1414.1241 1432.3906 1443.9269 1456.2685 1466.9831 1470.7355 1471.1847 1472.1550 1473.5013 1479.8062 1487.9780 1560.3279 1591.8958 1594.1530 1600.8166 2964.8823 2978.2552 2979.9833 3055.7099 3062.3005 3084.9929 3091.3258 3128.4179 3128.5869 3130.6714 3132.9734 3136.8451 3157.2022 3163.4177 3166.4573 3177.5985 3366.4948 4.4787 1.6109 1.8089 4.1321 4.2189 6.6052 2.1355 3.9967 2.9600 5.9533 2.0285 6.3841 2.4424 9.4893 3.5011 8.1357 1.5700 2.6520 4.0197 5.0947 4.4768 4.6962 3.5433 6.3648 5.8354 3.1573 3.9810 5.8944 4.6437 4.3353 4.3397 3.4436 5.9318 4.4733 6.9533 3.8596 3.5307 5.2692 5.5336 3.3544 4.8415 1.5470 4.4264 1.3541 1.8520 1.2422 3.1380 2.1198 1.3588 7.9807 1.2916 8.2174 1.4143 1.4335 5.6264 3.2155 1.7508 2.1682 2.2159 1.2392 1.2984 1.2946 1.4955 1.3824 1.6889 1.1352 1.9279 1.4369 2.2704 2.7053 2.3408 1.2637 5.6757 5.2399 3.1234 1.2203 1.8069 1.2428 1.5893 1.0773 1.0506 1.0978 1.1918 2.1329 1.0663 1.0570 2.2895 7.3253 6.7877 6.0196 6.3991 1.0326 1.0336 1.0388 1.1042 1.0949 1.0989 1.1001 1.1002 1.1015 1.0912 1.0887 1.0897 1.0960 1.0941 1.0961 1.0930 1.0753 0.0001 0.0002 0.0005 0.0038 0.0081 0.0139 0.0059 0.0205 0.0249 0.0573 0.0204 0.0902 0.0392 0.1888 0.0818 0.2387 0.0511 0.0998 0.1877 0.2518 0.2310 0.3069 0.2899 0.5408 0.5286 0.3104 0.3929 0.6893 0.5528 0.5973 0.6339 0.5259 1.1735 0.9238 1.5802 0.9151 1.0395 1.5601 1.6967 1.0543 1.7184 0.5743 1.6895 0.5438 0.7518 0.5296 1.4717 1.0115 0.6685 4.2557 0.7061 4.6468 0.8035 0.8288 3.2607 1.8743 1.1342 1.4054 1.6047 0.8990 0.9436 0.9570 1.1559 1.0856 1.3753 0.9410 1.6541 1.2541 1.9859 2.5017 2.2724 1.2539 6.3658 5.8806 3.5620 1.4057 2.1290 1.5023 1.9522 1.3461 1.3321 1.3991 1.5197 2.7235 1.3640 1.3637 2.9867 10.5077 10.1346 9.0132 9.6617 5.3479 5.4018 5.4350 6.0749 6.0495 6.1620 6.1939 6.3442 6.3524 6.3010 6.2961 6.3175 6.4366 6.4507 6.4748 6.5025 7.1801 0.5771 1.0291 0.7957 0.3970 1.4561 2.1371 5.0263 4.8515 5.1540 1.5160 5.2354 12.1592 5.3668 3.0329 0.5944 5.1878 1.9976 10.1922 2.0657 2.4482 0.6900 10.7461 1.2934 8.1433 18.2952 5.5347 16.2686 46.3354 56.5036 11.2224 26.2078 57.7739 27.0696 9.0958 0.1982 3.2101 2.2255 13.2667 9.2507 2.7796 2.6587 47.4390 59.5137 65.2577 145.1922 0.4539 5.5854 29.1979 2.6705 38.7606 0.7068 54.2114 0.4373 1.0981 1.1114 61.4351 36.8948 10.0256 88.3072 7.5908 4.2944 6.1230 13.8797 7.1600 26.0435 11.5077 54.6394 9.2052 4.2315 261.1718 50.5415 3.3330 1.4956 21.1936 10.4811 15.5787 9.6213 3.7905 30.3586 18.7736 13.2556 23.6228 100.6473 28.6436 13.9422 26.6129 127.8810 30.9523 0.3585 12.6104 37.3649 74.7559 98.7548 22.3882 39.5280 16.1933 33.7514 14.9686 17.8247 26.5206 0.3126 12.2068 7.5657 6.5882 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