Gaussian 09 GINC-KIMIK2023 CBGUSER 000001199 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 325.68279999999976 0 1 AuxInfo=1/0/N:21,20,22,15,16,17,11,12,14,10,13,19,9,8,18,1,7,5,6,3,4,2/E:(5,6)(7,8)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:36ClSO1O1OO1NC3C3CC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s2;s7;s7;s8;s8;;s9;s9;s11s13;s12s13;s5s6s10;s1s14;s15;s13;s19s20;s10;s10;s11;s12;s14;s15;s16;s17;s20;s21;s21;s21;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25657.inp" -scrdir="/scratch/" chk=000001199.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000001199 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 35 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 34.9688527 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 3 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 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 1 2 2 2 2 5 5 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 17 19 20 20 21 21 21 22 19 3 4 7 8 18 36 18 9 10 11 12 14 15 18 23 24 16 25 17 26 16 17 21 19 27 20 28 29 30 22 22 31 32 33 34 35 1.8286 1.6304 1.6213 1.8735 1.8831 1.4031 0.9953 1.2379 1.4193 1.4495 1.4035 1.4042 1.425 1.4226 1.5314 1.1116 1.1071 1.4123 1.094 1.4114 1.0947 1.42 1.4213 1.5171 1.4039 1.0933 1.41 1.0933 1.0957 1.0958 1.4076 1.4148 1.0952 1.1035 1.1036 1.1072 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 18 2 2 9 2 2 11 7 7 14 7 7 7 18 18 23 8 8 16 8 8 17 16 16 17 9 9 19 9 9 20 11 11 13 12 12 13 5 5 6 1 1 14 15 15 22 13 13 13 32 32 33 19 19 20 2 2 2 2 2 2 5 7 7 7 8 8 8 9 9 9 10 10 10 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 21 21 21 22 22 22 4 7 8 7 8 8 36 9 10 10 11 12 12 14 15 15 18 23 24 23 24 24 16 25 25 17 26 26 17 21 21 19 27 27 20 28 28 13 29 29 13 30 30 6 10 10 14 22 22 22 31 31 32 33 34 33 34 34 20 35 35 121.1882 103.1162 108.7158 110.6068 107.9518 103.9241 109.4853 119.3929 115.4142 124.9229 118.4564 117.8146 123.7194 119.296 121.1403 119.5637 112.6659 108.017 113.3644 107.6226 108.5655 106.2562 117.485 120.7035 121.8055 117.5398 120.7341 121.7111 118.7438 120.6471 120.5901 118.8274 121.0474 120.125 119.738 119.3943 120.8353 121.283 119.1584 119.5583 121.2238 119.2306 119.5451 123.2042 108.8625 127.9296 118.3479 118.8981 122.7478 121.4125 119.3709 119.1823 111.6307 111.5916 110.6924 108.1504 107.2848 107.2844 117.6796 120.8518 121.4622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D82 D83 D84 3 3 4 4 8 8 3 3 4 4 7 7 36 36 2 2 10 10 2 2 2 9 9 9 2 2 12 12 2 2 11 11 7 7 15 15 7 7 14 14 7 7 23 23 24 24 8 8 25 25 8 8 26 26 17 17 21 21 16 16 21 21 16 16 16 17 17 17 9 9 27 27 9 9 28 28 1 1 14 14 15 15 31 31 2 2 2 2 2 2 2 2 2 2 2 2 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 7 7 7 7 7 7 8 8 8 8 8 8 18 18 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 18 18 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 21 21 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 9 10 9 10 9 10 11 12 11 12 11 12 6 10 14 15 14 15 18 23 24 18 23 24 16 25 16 25 17 26 17 26 19 27 19 27 20 28 20 28 5 6 5 6 5 6 13 29 13 29 13 30 13 30 11 29 11 29 12 30 12 30 32 33 34 32 33 34 1 22 1 22 22 31 22 31 20 35 20 35 19 35 19 35 -171.2479 3.0762 57.7807 -127.8951 -57.844 116.4801 -154.8722 24.044 -21.6752 157.2409 95.8079 -85.2759 -1.5842 177.7772 134.7127 -45.3129 -39.0326 140.9418 117.8571 -0.8825 -118.345 -68.1755 173.0849 55.6224 179.7304 0.6023 0.883 -178.2451 -179.4864 -0.8705 -0.632 177.9839 179.1941 -0.9707 -0.7808 179.0545 179.1888 -2.8635 -0.8368 177.1108 166.4724 -14.205 -74.5579 104.7647 40.0578 -140.6196 -0.5091 179.6651 178.6087 -1.217 -0.0013 179.7404 -178.6028 1.1389 -0.0709 179.7542 -178.4963 1.3288 0.3348 -179.406 178.7612 -0.9796 -152.1728 -31.019 88.391 29.431 150.5848 -90.0052 -179.2216 1.6921 0.9416 -178.1447 1.6445 179.4993 -176.273 1.5818 -179.9978 0.9044 -0.9163 179.9859 -0.781 178.311 -178.6398 0.4522 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 216 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 36 36 36 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= 14196 NPrTT= 71378 LenC2= 12145 LenP2D= 37442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 7.35D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00301 0.00415 0.00461 0.00550 0.01217 0.01293 0.01400 0.01665 0.01696 0.01775 0.01837 0.01870 0.01876 0.01887 0.01909 0.01922 0.01929 0.01949 0.01957 0.01977 0.01980 0.02010 0.02036 0.02054 0.02072 0.03779 0.04662 0.06590 0.06968 0.07115 0.08616 0.10534 0.10958 0.11709 0.12392 0.13948 0.14851 0.15930 0.15964 0.16000 0.16000 0.16000 0.16001 0.16001 0.16003 0.16010 0.16037 0.16171 0.16907 0.20527 0.20618 0.21953 0.22005 0.22734 0.22993 0.23345 0.23435 0.23535 0.23908 0.24009 0.24191 0.24989 0.25004 0.25087 0.26486 0.29701 0.30652 0.31127 0.32517 0.32897 0.33034 0.33288 0.33299 0.34148 0.34160 0.34222 0.34271 0.34391 0.34443 0.34462 0.34681 0.37212 0.39381 0.39817 0.39894 0.40362 0.40910 0.42427 0.42723 0.42997 0.43607 0.43735 0.44007 0.44033 0.44694 0.45089 0.45649 0.47270 0.48764 0.51521 0.99096 RFO step: Lambda=-8.63464826D-08. 1 2 3 0.00185865 0.00000157 0.00000000 0.00000094 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A60 A61 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 D82 D83 D84 3.45324 3.08350 3.07527 3.62633 3.55363 2.64555 1.88144 2.35546 2.71971 2.76572 2.65234 2.65176 2.68663 2.68671 2.89639 2.09623 2.08824 2.66820 2.06847 2.66878 2.06833 2.68425 2.68502 2.86765 2.65467 2.06569 2.66811 2.06409 2.07107 2.07085 2.66241 2.67308 2.06917 2.08485 2.08663 2.09206 2.06709 2.12503 1.79898 1.90546 1.97345 1.87184 1.75342 1.91418 2.00491 1.96476 2.13625 2.05856 2.06585 2.15853 2.03301 2.15100 2.09875 2.04588 1.88245 1.89680 1.86473 1.89764 1.86885 2.05193 2.10250 2.12865 2.05172 2.10682 2.12448 2.07248 2.10335 2.10709 2.07324 2.08501 2.12494 2.08203 2.08427 2.11688 2.11587 2.08090 2.08642 2.11578 2.08163 2.08577 2.14457 1.90895 2.22918 2.07410 2.07774 2.13128 2.11424 2.08864 2.08030 1.94881 1.94578 1.93307 1.88740 1.87491 1.87051 2.06632 2.10309 2.11377 2.97306 0.41903 0.64604 -1.90799 -1.34327 2.38589 -2.67054 0.44783 -0.33630 2.78207 1.72900 -1.43582 -0.03455 3.07568 2.02082 -1.08944 -1.77209 1.40083 1.46147 -0.64218 -2.66256 -1.04207 3.13746 1.11709 3.12928 0.00321 0.01225 -3.11382 -3.12509 -0.00228 -0.00815 3.11465 3.13804 -0.00435 -0.03389 3.10690 3.12415 -0.01739 0.01503 -3.12651 2.86116 -0.31373 -1.30908 1.79921 0.70243 -2.47247 -0.00744 3.13572 3.11838 -0.02164 -0.00087 3.13895 -3.12348 0.01634 -0.00086 3.13916 -3.11833 0.02169 0.00516 -3.13466 3.12257 -0.01725 -2.79894 -0.68561 1.39555 0.36726 2.48059 -1.72144 -3.12502 0.02926 0.01739 -3.11151 0.00953 -3.13759 -3.13212 0.00395 -3.13417 0.00361 -0.00529 3.13248 -0.01448 3.13096 3.13261 -0.00514 0.00000 0.00003 0.00000 -0.00009 -0.00002 0.00010 0.00000 0.00006 -0.00001 -0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00002 0.00001 -0.00003 0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00007 0.00005 0.00000 0.00001 0.00000 0.00001 -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 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 0.00002 -0.00028 -0.00003 0.00012 -0.00001 -0.00012 0.00011 0.00010 0.00000 0.00000 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0.00008 0.00003 -0.00003 -0.00007 -0.00004 0.00001 0.00008 0.00013 0.00010 -0.00013 0.00011 -0.00013 0.00005 -0.00019 -0.00002 -0.00002 -0.00012 -0.00012 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00004 0.00003 0.00005 0.00006 0.00005 0.00006 -0.00011 -0.00005 -0.00006 0.00000 -0.00007 -0.00008 -0.00012 -0.00013 0.00012 0.00007 0.00006 0.00001 0.00000 0.00004 0.00001 0.00006 0.00001 0.00006 -0.00003 0.00008 -0.00008 0.00011 0.00000 0.00007 -0.00003 -0.00004 -0.00005 0.00006 0.00005 -0.00004 -0.00004 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00007 0.00002 -0.00022 -0.00015 0.00010 0.00019 0.00000 -0.00019 -0.00015 0.00004 0.00006 -0.00007 0.00001 -0.00007 0.00012 -0.00004 0.00015 0.00000 0.00001 0.00000 -0.00010 -0.00008 0.00000 0.00004 -0.00004 -0.00002 -0.00006 0.00008 0.00000 0.00001 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0.00040 0.00028 0.00053 0.00000 -0.00013 -0.00003 -0.00015 -0.00005 -0.00010 -0.00002 -0.00007 -0.00012 -0.00005 0.00000 0.00007 0.00019 0.00007 0.00008 -0.00004 0.00037 0.00017 0.00048 0.00028 0.00027 0.00008 0.00002 -0.00010 0.00015 0.00003 0.00007 0.00002 0.00012 0.00008 0.00003 0.00015 -0.00004 0.00008 -0.00007 -0.00003 -0.00001 0.00004 0.00105 0.00108 0.00109 0.00098 0.00101 0.00102 -0.00001 -0.00005 -0.00008 -0.00012 -0.00010 -0.00015 0.00002 -0.00003 -0.00001 0.00003 0.00002 0.00007 0.00005 0.00001 0.00010 0.00005 3.45324 3.08361 3.07526 3.62613 3.55353 2.64578 1.88143 2.35541 2.71979 2.76578 2.65229 2.65181 2.68668 2.68665 2.89647 2.09627 2.08823 2.66823 2.06847 2.66875 2.06832 2.68423 2.68503 2.86765 2.65467 2.06569 2.66812 2.06406 2.07106 2.07085 2.66242 2.67306 2.06917 2.08486 2.08662 2.09207 2.06709 2.12508 1.79909 1.90509 1.97324 1.87213 1.75356 1.91432 2.00468 1.96458 2.13622 2.05873 2.06563 2.15858 2.03272 2.15134 2.09870 2.04618 1.88240 1.89672 1.86470 1.89762 1.86869 2.05191 2.10259 2.12859 2.05169 2.10667 2.12466 2.07251 2.10336 2.10706 2.07330 2.08497 2.12492 2.08202 2.08438 2.11679 2.11586 2.08093 2.08640 2.11578 2.08166 2.08574 2.14472 1.90851 2.22946 2.07408 2.07778 2.13126 2.11431 2.08858 2.08028 1.94880 1.94580 1.93305 1.88741 1.87488 1.87052 2.06627 2.10313 2.11378 2.97249 0.41912 0.64547 -1.90791 -1.34416 2.38565 -2.67253 0.44586 -0.33829 2.78011 1.72694 -1.43785 -0.03431 3.07574 2.02065 -1.08972 -1.77305 1.39977 1.46108 -0.64270 -2.66281 -1.04167 3.13774 1.11762 3.12929 0.00309 0.01222 -3.11397 -3.12514 -0.00238 -0.00817 3.11459 3.13792 -0.00440 -0.03389 3.10697 3.12434 -0.01732 0.01511 -3.12655 2.86153 -0.31356 -1.30860 1.79950 0.70270 -2.47239 -0.00742 3.13563 3.11853 -0.02161 -0.00081 3.13897 -3.12336 0.01642 -0.00083 3.13930 -3.11837 0.02177 0.00508 -3.13469 3.12257 -0.01721 -2.79789 -0.68453 1.39664 0.36824 2.48160 -1.72041 -3.12503 0.02922 0.01731 -3.11163 0.00942 -3.13774 -3.13210 0.00392 -3.13418 0.00364 -0.00527 3.13255 -0.01442 3.13097 3.13271 -0.00509 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000015 0.007232 0.001859 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.518647e-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 1 2 2 2 2 5 5 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 17 19 20 20 21 21 21 22 19 3 4 7 8 18 36 18 9 10 11 12 14 15 18 23 24 16 25 17 26 16 17 21 19 27 20 28 29 30 22 22 31 32 33 34 35 1.8274 1.6317 1.6274 1.919 1.8805 1.4 0.9956 1.2465 1.4392 1.4636 1.4036 1.4032 1.4217 1.4217 1.5327 1.1093 1.105 1.4119 1.0946 1.4123 1.0945 1.4204 1.4208 1.5175 1.4048 1.0931 1.4119 1.0923 1.096 1.0958 1.4089 1.4145 1.095 1.1033 1.1042 1.1071 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 7 18 2 2 9 2 2 11 7 7 14 7 7 7 18 18 23 8 8 16 8 8 17 16 16 17 9 9 19 9 9 20 11 11 13 12 12 13 5 5 6 1 1 14 15 15 22 13 13 13 32 32 33 19 19 20 2 2 2 2 2 2 5 7 7 7 8 8 8 9 9 9 10 10 10 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 21 21 21 22 22 22 4 7 8 7 8 8 36 9 10 10 11 12 12 14 15 15 18 23 24 23 24 24 16 25 25 17 26 26 17 21 21 19 27 27 20 28 28 13 29 29 13 30 30 6 10 10 14 22 22 22 31 31 32 33 34 33 34 34 20 35 35 121.7554 103.0742 109.175 113.0703 107.2486 100.4633 109.6746 114.8727 112.5724 122.3983 117.9466 118.3642 123.6747 116.4829 123.2431 120.2497 117.2201 107.8566 108.6787 106.841 108.7266 107.0771 117.5667 120.4643 121.9628 117.555 120.7121 121.7238 118.7445 120.5133 120.7275 118.7876 119.4622 121.7502 119.2917 119.4201 121.2882 121.2303 119.2268 119.5429 121.2254 119.2686 119.5059 122.8749 109.3745 127.7223 118.8371 119.0455 122.1135 121.137 119.6701 119.1922 111.6583 111.4848 110.7567 108.1399 107.4242 107.1723 118.3912 120.498 121.1104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D82 D83 3 3 4 4 8 8 3 3 4 4 7 7 36 36 2 2 10 10 2 2 2 9 9 9 2 2 12 12 2 2 11 11 7 7 15 15 7 7 14 14 7 7 23 23 24 24 8 8 25 25 8 8 26 26 17 17 21 21 16 16 21 21 16 16 16 17 17 17 9 9 27 27 9 9 28 28 1 1 14 14 15 15 31 2 2 2 2 2 2 2 2 2 2 2 2 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 7 7 7 7 7 7 8 8 8 8 8 8 18 18 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 18 18 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 21 21 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 9 10 9 10 9 10 11 12 11 12 11 12 6 10 14 15 14 15 18 23 24 18 23 24 16 25 16 25 17 26 17 26 19 27 19 27 20 28 20 28 5 6 5 6 5 6 13 29 13 29 13 30 13 30 11 29 11 29 12 30 12 30 32 33 34 32 33 34 1 22 1 22 22 31 22 31 20 35 20 35 19 35 19 170.3438 24.0087 37.0152 -109.3198 -76.9638 136.7012 -153.0108 25.6585 -19.2684 159.4009 99.0643 -82.2664 -1.9795 176.2235 115.7843 -62.4203 -101.5335 80.2619 83.7359 -36.7944 -152.5533 -59.7065 179.7633 64.0044 179.2948 0.1842 0.7018 -178.4087 -179.0547 -0.1309 -0.4672 178.4565 179.7963 -0.2493 -1.9419 178.0124 179.0008 -0.9962 0.8612 -179.1359 163.9326 -17.9754 -75.0047 103.0872 40.2461 -141.662 -0.4262 179.6637 178.6701 -1.2399 -0.05 179.8486 -178.9622 0.9364 -0.0493 179.8605 -178.6672 1.2425 0.2954 -179.603 178.9103 -0.9881 -160.3673 -39.2825 79.9591 21.0423 142.1272 -98.6312 -179.0504 1.6767 0.9963 -178.2765 0.5459 -179.7707 -179.4571 0.2264 -179.5746 0.2066 -0.3032 179.478 -0.8296 179.3906 179.4854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 325.68279999999976 AuxInfo=1/0/N:21,20,22,15,16,17,11,12,14,10,13,19,9,8,18,1,7,5,6,3,4,2/E:(5,6)(7,8)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:36ClSO1O1OO1NC3C3CC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s2;s7;s7;s8;s8;;s9;s9;s11s13;s12s13;s5s6s10;s1s14;s15;s13;s19s20;s10;s10;s11;s12;s14;s15;s16;s17;s20;s21;s21;s21;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.753275 0.000000 7.779225 1.630393 0.000000 7.439617 1.621269 2.832732 0.000000 6.472529 5.049855 4.782347 5.949759 0.000000 6.271238 4.171284 4.476824 4.476265 2.324612 0.000000 5.234884 1.873469 2.748519 2.876880 3.670887 2.887555 0.000000 6.536542 1.883107 2.859120 2.838414 6.369882 5.745727 2.958695 0.000000 4.113876 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6.923149 3.362655 3.850496 6.744400 6.093623 2.158205 4.561801 4.944708 8.279075 5.254703 1.780888 0.000000 5.827710 2.929110 4.394393 2.597542 7.354605 5.764910 3.864525 2.173921 3.689789 5.260048 1.094587 3.456220 3.469024 4.086245 3.884193 2.197272 3.930216 5.999391 4.625116 4.438568 4.746760 4.801931 5.519287 5.934889 0.000000 7.061572 2.943467 2.722407 4.421541 6.310333 6.025074 3.554409 2.176207 4.628061 4.118958 3.457963 1.094511 3.468007 4.885671 5.764629 3.930526 2.194995 5.462550 6.178984 6.884906 4.747623 7.083618 3.585241 4.510759 4.345681 0.000000 2.939145 4.025684 5.032676 4.949377 5.532240 5.249969 2.622809 3.769564 2.178278 3.521215 4.127948 4.076640 4.962661 1.093116 3.450996 4.704974 4.664721 4.697567 2.187342 3.921637 6.084080 3.457283 4.183207 3.246871 4.426186 4.342930 0.000000 5.734305 3.261248 4.443434 2.708012 4.360277 2.379646 2.758864 4.543574 2.177165 3.391670 4.706961 5.717716 6.980054 3.450073 1.092270 6.020563 6.832140 3.076659 3.906939 2.188232 8.400619 3.456107 4.200965 4.082312 4.109138 5.952174 4.344720 0.000000 6.187338 4.994195 6.196923 5.050554 9.449385 8.132482 5.752495 3.403712 5.554233 7.159110 2.169302 3.932294 2.180365 5.359340 6.015525 1.095963 3.439194 8.176259 5.684986 6.282398 2.754261 6.144991 7.321983 7.615263 2.526749 5.026459 5.345630 6.474779 0.000000 7.371892 5.000475 5.143697 6.186450 8.663147 8.319029 5.551533 3.403727 6.221591 6.370168 3.931898 2.169938 2.180231 5.998599 7.374048 3.438761 1.095846 7.792056 7.015781 8.200111 2.758395 8.061428 6.000801 6.570641 5.025986 2.523715 5.285777 7.777258 4.345975 0.000000 4.967475 5.398417 6.800543 4.700139 6.292870 4.611882 4.683542 6.118550 3.438306 5.471836 5.787077 7.334917 7.939683 3.923707 2.173230 6.810143 8.153600 5.229402 3.416994 1.094957 9.143899 2.170417 6.438162 5.822887 5.009840 7.797465 5.016475 2.521241 6.914529 9.142139 0.000000 7.483995 6.689820 7.229195 7.537097 10.627461 10.050993 7.181766 4.837136 7.440418 8.251203 4.634001 4.090840 2.180767 6.916980 8.453863 3.451561 2.689138 9.647574 7.547137 8.945693 1.103257 8.548385 8.096519 8.399377 5.605679 4.803384 6.277925 9.013098 3.790039 2.457564 9.831677 0.000000 6.797818 6.687736 7.582653 7.206011 10.828252 9.946237 7.172451 4.835782 7.116539 8.439948 4.135230 4.592558 2.179319 6.543435 7.914914 2.755515 3.397062 9.717217 6.895153 8.175243 1.104195 7.716168 8.482369 8.650231 4.874832 5.544781 6.127150 8.526294 2.586488 3.702166 8.960512 1.787449 0.000000 8.218127 6.652368 7.276138 7.175123 11.090348 10.176866 7.535845 4.810178 7.761069 8.717863 4.295489 4.394972 2.172364 7.461879 8.553348 3.008304 3.144922 9.974113 8.038355 9.032119 1.107073 8.810617 8.553800 9.070445 5.116545 5.260351 7.042203 8.979917 3.065418 3.297984 9.785879 1.781645 1.779519 0.000000 2.925510 6.438268 7.907028 6.194643 7.446700 6.321553 5.370093 6.559045 3.932918 6.291814 6.090696 7.531964 7.665579 3.448977 3.456004 6.707281 8.027405 6.518040 2.178476 2.190060 8.606820 1.093856 7.299836 6.274711 5.571966 8.095827 4.357257 4.366775 6.689765 8.909299 2.513849 9.173892 8.200463 9.414299 0.000000 8.385289 5.481627 5.237339 5.906955 0.995614 2.414473 4.496390 7.148466 5.024493 3.272392 8.070331 7.647743 9.784895 6.043857 5.065039 9.352575 8.996513 1.972231 6.898513 6.096371 11.253113 6.948618 3.606371 3.466408 7.937605 7.169594 6.374031 4.617781 10.147429 9.559745 6.468687 11.514398 11.656149 11.898897 7.840072 0.000000 0.2510433 0.1973033 0.1316102 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= 249 249 249 251 251 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 14196 NPrTT= 71378 LenC2= 12109 LenP2D= 37390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 7.67D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 251 251 251 253 253 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1791.48939090481 -1790.83884234630 0.650548558509 -1791.48950438799 -0.650662041684 -1791.37017283683 0.119331551159 -1792.02912919633 -0.658956359501 -1792.13478598458 -0.105656788256 -1792.24097066204 -0.106184677454 -1792.25235632615 -0.011385664116 -1792.25657501634 -0.004218690187 -1792.25748325222 -0.000908235877 -1792.25757266966 -0.000089417436 -1792.25758223053 -0.000009560875 -1792.25766235945 -0.000080128915 -1792.25766247014 -0.000000110695 -1792.25766255638 -0.000000086237 -1792.25766312118 -0.000000564801 -1792.25766322459 -0.000000103408 -1792.25766322902 -0.000000004428 -1792.25766323044 -0.000000001427 -1792.25766323063 -0.000000000188 -1792.25766323065 -0.000000000019 -1792.25766323 21 1.785468791637e+03 -8.356293042865e+03 2.709621950070e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353248. IVT= 230878 IEndB= 230878 NGot= 939524096 MDV= 327475529 LenX= 327475529 LenY= 327405392 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.01681452e+00 -3.34762918e-01 -9.42241919e-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 17 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 -0.000000259 -0.000006011 0.000010336 0.000019075 0.000009766 -0.000006189 -0.000016660 -0.000002590 0.000011353 0.000013032 0.000003779 0.000018817 0.000321886 0.000446850 -0.001065140 0.002872210 -0.003300006 0.005662648 -0.000085265 -0.000004388 -0.000104900 0.000002466 0.000001856 -0.000000698 0.000044124 0.000023876 0.000033615 -0.000153808 0.000224691 -0.000276553 0.000002607 0.000000563 -0.000001661 -0.000002471 0.000002119 0.000000433 0.000000798 -0.000001715 0.000001215 -0.000013088 0.000004378 -0.000014433 0.000020903 -0.000014543 0.000015373 -0.000001890 0.000004870 0.000004005 -0.000000734 -0.000007629 -0.000003914 -0.002855016 0.002622408 -0.004274435 -0.000000087 -0.000003669 -0.000000903 0.000001123 -0.000001890 0.000012031 -0.000001277 -0.000002250 0.000003009 0.000000640 -0.000007647 0.000013050 -0.000017834 -0.000047384 -0.000041130 -0.000040319 0.000015777 0.000016621 0.000002364 0.000005324 0.000001786 -0.000000722 -0.000004223 -0.000006472 -0.000003488 0.000000813 0.000005742 -0.000003610 0.000008831 0.000005384 0.000001195 0.000001655 0.000004462 -0.000002567 -0.000005105 -0.000002962 0.000002682 0.000004358 0.000008263 -0.000002255 -0.000001601 0.000003315 0.000000992 -0.000004468 0.000001824 -0.000000816 -0.000005011 0.000004781 0.000002105 0.000000640 0.000011280 -0.000106035 0.000037578 -0.000049952 0.005662648 0.000893081 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1792.25929490907 -1792.25931091825 -0.000016009176 -1792.25930834482 0.000002573429 -1792.25931119436 -0.000002849542 -1792.25931125238 -0.000000058018 -1792.25931128515 -0.000000032767 -1792.25931129026 -0.000000005117 -1792.25931129058 -0.000000000312 -1792.25931129056 0.000000000020 -1792.25931129063 -0.000000000073 -1792.25931129 10 1.785444035679e+03 -8.365794601055e+03 2.714739560763e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353248. IVT= 230878 IEndB= 230878 NGot= 939524096 MDV= 327475529 LenX= 327475529 LenY= 327405392 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= 34980 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 -100.708894 -88.302189 -18.821807 -18.780257 -18.773827 -18.772030 -14.047467 -10.048299 -9.977549 -9.965899 -9.965249 -9.964734 -9.945193 -9.940653 -9.939253 -9.932284 -9.931825 -9.931352 -9.931275 -9.926637 -9.918763 -9.910880 -9.187901 -7.893154 -7.013670 -6.999934 -6.999602 -5.913160 -5.911348 -5.910178 -1.028834 -0.979335 -0.950365 -0.887329 -0.865782 -0.814182 -0.812759 -0.764879 -0.738481 -0.710766 -0.706163 -0.685949 -0.676432 -0.653494 -0.615185 -0.584210 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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 36 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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|36 H 1S|2S 0.74383 1.22402 0.97459 1.01042 1.08787 0.92914 1.79617 1.79751 1.79382 0.22820 0.22771 0.22819 0.83549 0.85671 0.80771 0.85538 0.86383 0.80222 0.74107 1.22731 0.97862 1.00424 1.14368 0.60265 1.79787 1.79630 1.79574 0.20950 0.20885 0.20922 0.70597 0.69372 0.68357 0.51532 0.36007 0.38911 1.13286 0.85888 0.98015 1.01687 1.20760 0.85940 1.19440 0.48841 0.31225 0.48543 1.13287 0.85887 0.98258 1.01440 1.24167 1.14493 0.87077 0.49168 0.45300 0.30601 1.13237 0.85938 0.95424 0.88904 0.99664 1.25740 1.19071 0.20810 0.50348 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0.22072 0.86909 0.71528 0.82884 0.09945 0.15993 0.06926 1.17451 0.81398 0.75208 0.63592 0.80879 0.89803 0.82573 0.14562 -0.03511 0.03697 1.17441 0.81412 0.75645 0.53508 0.80943 0.91976 0.87713 0.17663 0.00622 0.14958 1.17419 0.81433 0.72346 0.73378 0.86928 0.93442 0.93167 0.14026 0.23792 0.23889 1.17440 0.81410 0.75530 0.53552 0.81081 0.94767 0.85243 0.13676 0.16260 0.03970 0.49544 0.19483 0.50287 0.21603 0.50639 0.20539 0.50791 0.21492 0.50824 0.21008 0.50443 0.18999 0.51395 0.24129 0.51436 0.24112 0.51380 0.24726 0.50997 0.26076 0.50832 0.25820 0.50540 0.25060 0.51105 0.22954 0.47141 0.14549 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 Cl 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 -0.062830 0.937182 -0.536254 -0.496788 -0.411890 -0.231520 -0.452920 -0.014496 0.393051 -0.481703 -0.249147 -0.247561 0.450389 -0.351194 -0.268384 -0.346811 -0.378225 0.230932 -0.056514 -0.218807 -0.798192 -0.229289 0.309726 0.281100 0.288217 0.277168 0.281686 0.305582 0.244761 0.244517 0.238944 0.229270 0.233482 0.244001 0.259415 0.383103 0.00000 -1.16533386e+00 -5.65623921e-01 -9.83265835e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9620 -1.4377 -2.4992 4.1336 -112.0817 -147.1608 -149.3579 -8.5206 -5.3785 -15.9038 24.1184 -10.9607 -13.1577 -8.5206 -5.3785 -15.9038 10.2024 25.4169 59.3119 7.9996 54.9004 5.0735 -13.5773 22.6427 37.4413 3.2857 -4428.1337 -3949.9480 -1340.3660 256.2453 -61.9635 88.2279 -557.3046 35.1844 -435.8997 -1565.5607 -1198.0134 -902.0244 -196.3010 51.9873 28.0280 0 -1792.2593113 4.28E-9 2.274E-5 17.9314773,-8.1490149,-9.7824624,-6.3348875,-3.9987595,-11.8241044 C01 [X(C15H14Cl1N1O4S1)] -1.1653339 -0.5656239 -0.9832658 @ -0.000000473 0.000001621 -0.000003412 0.000012559 -0.000093854 -0.000043258 -0.000003261 0.000026725 -0.000010543 0.000013769 0.000003637 -0.000002733 0.000047554 0.000039366 -0.000070674 0.000019376 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-0.000001709 -0.000000565 -0.000000581 0.000004521 0.000000296 0.000002949 -0.000001295 0.000003433 0.000001478 0.000000380 0.000000714 0.000001606 -0.000008977 325.68279999999976 AuxInfo=1/0/N:21,20,22,15,16,17,11,12,14,10,13,19,9,8,18,1,7,5,6,3,4,2/E:(5,6)(7,8)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:36ClSO1O1OO1NC3C3CC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s2;s7;s7;s8;s8;;s9;s9;s11s13;s12s13;s5s6s10;s1s14;s15;s13;s19s20;s10;s10;s11;s12;s14;s15;s16;s17;s20;s21;s21;s21;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000001199 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H14ClNO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 325.68279999999976 0 1 AuxInfo=1/0/N:21,20,22,15,16,17,11,12,14,10,13,19,9,8,18,1,7,5,6,3,4,2/E:(5,6)(7,8)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:36ClSO1O1OO1NC3C3CC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s2;s7;s7;s8;s8;;s9;s9;s11s13;s12s13;s5s6s10;s1s14;s15;s13;s19s20;s10;s10;s11;s12;s14;s15;s16;s17;s20;s21;s21;s21;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3040.inp" -scrdir="/scratch/" chk=000001199-Freq.chk nprocshared=8 mem=21GB #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 000001199 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 35 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 34.9688527 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 3 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 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| 0.000191 0.000053 0.075090 0.028483 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.514907e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2073.3516653538 264 608 264 88 88 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 36 36 36 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 0 325.68279999999976 AuxInfo=1/0/N:21,20,22,15,16,17,11,12,14,10,13,19,9,8,18,1,7,5,6,3,4,2/E:(5,6)(7,8)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:36ClSO1O1OO1NC3C3CC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s2;s7;s7;s8;s8;;s9;s9;s11s13;s12s13;s5s6s10;s1s14;s15;s13;s19s20;s10;s10;s11;s12;s14;s15;s16;s17;s20;s21;s21;s21;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.512562 0.000000 7.784168 1.631719 0.000000 6.937921 1.627364 2.847081 0.000000 7.704004 4.850187 4.604770 5.500750 0.000000 7.233389 3.625517 3.911701 3.646664 2.325499 0.000000 5.216815 1.918969 2.785964 2.962804 3.721835 3.002450 0.000000 6.079104 1.880501 2.866092 2.828328 6.405082 5.383298 2.920516 0.000000 4.114521 2.842006 4.085937 3.289814 4.370047 3.359548 1.439207 3.499733 0.000000 6.122081 2.824983 2.924050 3.889941 2.394312 2.498114 1.463555 4.104739 2.543717 0.000000 5.820355 2.824918 4.094997 3.072462 7.386834 6.079068 3.764170 1.403559 3.845740 5.129396 0.000000 6.552350 2.830663 3.158270 4.088023 6.812397 6.218670 3.583759 1.403249 4.384031 4.494010 2.474514 0.000000 6.507140 4.678512 5.435198 5.383162 8.966502 8.108326 5.383787 2.798132 5.633713 6.582335 2.467992 2.468556 0.000000 2.790890 3.856662 5.073772 4.455034 5.311536 4.681013 2.432573 3.893060 1.421702 3.455389 4.066122 4.539742 5.379472 0.000000 4.642120 3.418041 4.749077 3.172642 4.658864 3.085248 2.517160 4.330290 1.421748 3.385343 4.400131 5.447471 6.520397 2.465592 0.000000 6.039293 4.137381 5.231916 4.466751 8.616047 7.441765 4.933826 2.407866 4.950091 6.284286 1.411950 2.836331 1.420445 4.832775 5.591792 0.000000 6.743932 4.141385 4.544686 5.208899 8.136778 7.556086 4.801376 2.407718 5.376726 5.785679 2.836065 1.412260 1.420850 5.236518 6.440978 2.444922 0.000000 6.931928 3.589930 3.641585 4.132336 1.399966 1.246455 2.557985 5.213303 3.206570 1.532701 6.103599 5.807128 7.855501 4.349124 3.436290 7.383405 7.144865 0.000000 1.827376 5.017595 6.362374 5.292246 6.276063 5.507190 3.722191 4.964920 2.432744 4.700611 4.798248 5.707562 6.105205 1.404793 2.814744 5.411620 6.226651 5.351784 0.000000 4.109701 4.696651 6.115980 4.286140 5.765284 4.277183 3.787839 5.305144 2.445213 4.666258 5.070011 6.439159 7.105642 2.828801 1.411902 6.076281 7.247526 4.672641 2.425096 0.000000 7.217734 6.195711 6.901118 6.845853 10.413239 9.607343 6.835220 4.315486 6.999003 8.021499 3.855738 3.858158 1.517493 6.568223 7.878175 2.551339 2.554402 9.331965 7.133300 8.325135 0.000000 2.797178 5.388994 6.830168 5.249584 6.499412 5.371658 4.276617 5.598722 2.839109 5.222972 5.269363 6.572537 6.938648 2.462252 2.461666 6.014352 7.173965 5.515129 1.408889 1.414532 8.000406 0.000000 6.970410 2.776932 2.264619 4.056221 2.742496 3.069273 2.090008 4.031206 3.433262 1.109278 5.248327 4.183003 6.495812 4.297134 4.309677 6.359307 5.525296 2.136542 5.624170 5.647075 7.930270 6.216751 0.000000 5.759755 3.748507 3.849271 4.878907 2.502198 3.272464 2.097389 4.721681 2.856260 1.105048 5.723110 4.925899 6.923149 3.362654 3.850496 6.744401 6.093623 2.158204 4.561801 4.944707 8.279076 5.254703 1.780888 0.000000 5.827710 2.929111 4.394395 2.597543 7.354605 5.764911 3.864526 2.173921 3.689790 5.260048 1.094587 3.456221 3.469024 4.086245 3.884193 2.197272 3.930217 5.999391 4.625116 4.438568 4.746760 4.801931 5.519288 5.934890 0.000000 7.061571 2.943467 2.722407 4.421541 6.310333 6.025074 3.554409 2.176207 4.628061 4.118958 3.457963 1.094511 3.468007 4.885671 5.764628 3.930527 2.194994 5.462550 6.178983 6.884906 4.747623 7.083617 3.585241 4.510759 4.345682 0.000000 2.939145 4.025684 5.032676 4.949378 5.532240 5.249969 2.622808 3.769564 2.178278 3.521215 4.127948 4.076640 4.962661 1.093117 3.450996 4.704974 4.664721 4.697566 2.187342 3.921636 6.084080 3.457283 4.183207 3.246870 4.426186 4.342930 0.000000 5.734305 3.261248 4.443434 2.708011 4.360277 2.379646 2.758864 4.543573 2.177166 3.391669 4.706960 5.717715 6.980054 3.450072 1.092270 6.020562 6.832140 3.076659 3.906940 2.188232 8.400619 3.456107 4.200965 4.082312 4.109138 5.952173 4.344720 0.000000 6.187337 4.994196 6.196924 5.050555 9.449385 8.132482 5.752496 3.403712 5.554233 7.159110 2.169303 3.932294 2.180365 5.359340 6.015525 1.095963 3.439194 8.176259 5.684986 6.282398 2.754261 6.144991 7.321983 7.615263 2.526749 5.026460 5.345631 6.474780 0.000000 7.371892 5.000476 5.143697 6.186450 8.663147 8.319030 5.551533 3.403728 6.221591 6.370168 3.931898 2.169938 2.180232 5.998599 7.374048 3.438762 1.095846 7.792056 7.015781 8.200111 2.758395 8.061429 6.000802 6.570641 5.025987 2.523715 5.285777 7.777258 4.345975 0.000000 4.967475 5.398418 6.800543 4.700140 6.292870 4.611882 4.683542 6.118550 3.438306 5.471836 5.787077 7.334917 7.939683 3.923707 2.173230 6.810143 8.153600 5.229403 3.416995 1.094958 9.143899 2.170417 6.438162 5.822887 5.009841 7.797466 5.016475 2.521242 6.914529 9.142139 0.000000 7.483995 6.689820 7.229196 7.537098 10.627461 10.050993 7.181767 4.837136 7.440419 8.251203 4.634001 4.090840 2.180768 6.916980 8.453863 3.451561 2.689138 9.647574 7.547137 8.945693 1.103257 8.548385 8.096519 8.399377 5.605679 4.803384 6.277925 9.013098 3.790039 2.457564 9.831678 0.000000 6.797817 6.687736 7.582654 7.206011 10.828251 9.946237 7.172451 4.835782 7.116540 8.439947 4.135231 4.592558 2.179318 6.543435 7.914913 2.755515 3.397062 9.717217 6.895153 8.175243 1.104195 7.716168 8.482369 8.650231 4.874831 5.544781 6.127150 8.526294 2.586487 3.702166 8.960512 1.787449 0.000000 8.218127 6.652368 7.276138 7.175123 11.090347 10.176865 7.535845 4.810177 7.761069 8.717862 4.295489 4.394972 2.172363 7.461879 8.553347 3.008304 3.144922 9.974113 8.038355 9.032119 1.107073 8.810617 8.553800 9.070445 5.116544 5.260350 7.042203 8.979917 3.065417 3.297984 9.785879 1.781646 1.779519 0.000000 2.925511 6.438268 7.907028 6.194644 7.446700 6.321554 5.370093 6.559045 3.932918 6.291814 6.090697 7.531964 7.665578 3.448977 3.456005 6.707281 8.027405 6.518040 2.178476 2.190060 8.606821 1.093857 7.299836 6.274712 5.571966 8.095827 4.357257 4.366776 6.689765 8.909299 2.513850 9.173892 8.200463 9.414299 0.000000 8.385289 5.481627 5.237339 5.906955 0.995615 2.414473 4.496390 7.148466 5.024493 3.272392 8.070331 7.647743 9.784896 6.043857 5.065040 9.352575 8.996513 1.972231 6.898513 6.096372 11.253114 6.948618 3.606371 3.466408 7.937606 7.169593 6.374031 4.617782 10.147429 9.559745 6.468687 11.514398 11.656149 11.898897 7.840073 0.000000 C15H14ClNO4S 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 0 325.68279999999976 AuxInfo=1/0/N:21,20,22,15,16,17,11,12,14,10,13,19,9,8,18,1,7,5,6,3,4,2/E:(5,6)(7,8)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:36ClSO1O1OO1NC3C3CC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s2;s7;s7;s8;s8;;s9;s9;s11s13;s12s13;s5s6s10;s1s14;s15;s13;s19s20;s10;s10;s11;s12;s14;s15;s16;s17;s20;s21;s21;s21;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2510433 0.1973033 0.1316102 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= 14196 NPrTT= 71378 LenC2= 12109 LenP2D= 37390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 7.67D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 251 252 252 252 252 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1791.50920464540 -1790.84862094322 0.660583702176 -1791.33002621469 -0.481405271471 -1790.17945201749 1.150574197202 -1792.03192096548 -1.852468947991 -1792.07563783472 -0.043716869240 -1792.25303793251 -0.177400097788 -1792.25481715343 -0.001779220915 -1792.25851157715 -0.003694423724 -1792.25911135349 -0.000599776341 -1792.25920931985 -0.000097966360 -1792.25925078824 -0.000041468390 -1792.25925508936 -0.000004301115 -1792.25937870678 -0.000123617427 -1792.25937828400 0.000000422779 -1792.25937875155 -0.000000467547 -1792.25937914696 -0.000000395408 -1792.25937936390 -0.000000216936 -1792.25937937664 -0.000000012744 -1792.25937937778 -0.000000001142 -1792.25937937790 -0.000000000122 -1792.25937937796 -0.000000000058 -1792.25937938 22 1.785443695570e+03 -8.365794354004e+03 2.714739613702e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621354208. IVT= 231838 IEndB= 231838 NGot= 2818572288 MDV= 2206522761 LenX= 2206522761 LenY= 2206452624 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= 34980 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 2818571660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621133236. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 4.90D+02 9.09D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 3.03D+02 2.86D+00. 108 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 7.63D-01 1.04D-01. 108 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 5.81D-04 1.83D-03. 92 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 9.70D-08 2.92D-05. 21 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 1.34D-11 3.04D-07. 3 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 2.45D-15 4.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 548 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.724 18.182 222.759 -20.059 15.433 183.947 382.381 54.178 450.479 -60.614 50.409 471.438 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2836S 2017-04-17T08:05:42.000+02:00 -100.70890 -88.30220 -18.82181 -18.78025 -18.77384 -18.77204 -14.04747 -10.04829 -9.97755 -9.96590 -9.96526 -9.96473 -9.94519 -9.94065 -9.93925 -9.93228 -9.93183 -9.93135 -9.93127 -9.92663 -9.91876 -9.91088 -9.18790 -7.89316 -7.01367 -6.99993 -6.99960 -5.91316 -5.91135 -5.91018 -1.02883 -0.97934 -0.95036 -0.88733 -0.86578 -0.81418 -0.81276 -0.76488 -0.73848 -0.71076 -0.70616 -0.68595 -0.67643 -0.65349 -0.61519 -0.58421 -0.57953 -0.56287 -0.55047 -0.52958 -0.49855 -0.47949 -0.46886 -0.46394 -0.44776 -0.44299 -0.43566 -0.43129 -0.42232 -0.41587 -0.40777 -0.40487 -0.40486 -0.39664 -0.39336 -0.39071 -0.36227 -0.36055 -0.36029 -0.35043 -0.34697 -0.34100 -0.34010 -0.33168 -0.32719 -0.30039 -0.28777 -0.27801 -0.27509 -0.25799 -0.25579 -0.25284 -0.25000 -0.24776 -0.24537 -0.23975 -0.22895 -0.21481 -0.10874 -0.08091 -0.06606 -0.06191 -0.05907 -0.05182 -0.02706 -0.02017 -0.00555 0.01457 0.02943 0.07059 0.07424 0.07801 0.09598 0.09844 0.10744 0.11898 0.12031 0.12752 0.13202 0.13612 0.13935 0.14040 0.14243 0.15214 0.15977 0.16215 0.16955 0.17649 0.18141 0.19378 0.19673 0.20610 0.21031 0.22822 0.23777 0.24109 0.24937 0.26080 0.26457 0.26643 0.27335 0.28639 0.29634 0.30482 0.30997 0.31523 0.32085 0.32929 0.33220 0.33713 0.33920 0.34641 0.34914 0.35378 0.35954 0.36286 0.37086 0.37663 0.37931 0.38675 0.39041 0.39341 0.39666 0.39843 0.41497 0.41739 0.41938 0.43548 0.44299 0.46290 0.46783 0.47032 0.47864 0.48355 0.49132 0.50340 0.51423 0.53205 0.55934 0.56461 0.58371 0.59127 0.59757 0.60012 0.60779 0.61471 0.62342 0.63296 0.64043 0.64652 0.65525 0.66822 0.67403 0.69722 0.69923 0.71116 0.72284 0.73600 0.74288 0.75353 0.75766 0.78213 0.78622 0.79327 0.81830 0.83045 0.85036 0.85466 0.87100 0.87375 0.88256 0.90284 0.92475 0.93499 0.93664 0.94091 0.96696 0.98023 0.98930 1.00673 1.01157 1.03043 1.03694 1.04927 1.06278 1.07020 1.08834 1.10663 1.12795 1.16454 1.17329 1.20594 1.25281 1.25898 1.28351 1.33682 1.35686 1.38937 1.43313 1.46354 1.49901 1.55955 1.60089 1.70658 5.08428 5.12191 5.16600 5.86981 5.90165 5.90365 7.41827 8.79738 22.25695 22.27637 22.36598 22.50599 22.51041 22.54071 22.55276 22.58944 22.59361 22.62826 22.63368 22.66958 22.67961 22.75512 22.76074 31.51791 41.43424 41.44049 41.44619 41.52734 191.66230 217.69830 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 Cl 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 -0.062826 0.937078 -0.536166 -0.496744 -0.411897 -0.231531 -0.452798 -0.014580 0.392884 -0.481689 -0.249105 -0.247658 0.450424 -0.351076 -0.268235 -0.346921 -0.378232 0.230935 -0.056549 -0.218860 -0.798207 -0.229291 0.309728 0.281079 0.288257 0.277216 0.281675 0.305522 0.244810 0.244540 0.238945 0.229278 0.233489 0.244011 0.259397 0.383097 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 S O O O O N C C C C C C C C C C C C C C C -0.062826 0.937078 -0.536166 -0.496744 -0.028801 -0.231531 -0.452798 -0.014580 0.392884 0.109117 0.039152 0.029558 0.450424 -0.069400 0.037288 -0.102111 -0.133692 0.230935 -0.056549 0.020085 -0.091429 0.030106 0.00000 1.02732314e+00 9.84286795e-01 -7.87521916e-01 2.43724348e+02 1.81819058e+01 2.22759056e+02 -2.00586620e+01 1.54334203e+01 1.83946555e+02 -20.9946 -1.3643 -0.0014 -0.0014 -0.0011 4.2431 6.7170 12.1006 15.3679 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -20.9857 11.3271 15.3399 31.4418 39.2609 43.7474 61.1852 80.7341 93.9225 129.5359 138.0971 158.4097 173.9436 206.6296 222.2354 232.9257 241.0625 261.0171 293.4595 296.0057 313.3082 379.2542 382.9805 393.4415 407.2352 411.8196 431.5069 449.3011 469.8336 498.3146 511.8940 557.1348 581.3501 589.6180 621.6623 635.3324 652.8181 664.0513 701.6050 706.7733 776.6137 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