Gaussian 09 GINC-KIMIK2065 CBGUSER 000289893 EM64L-G09RevD.01 13-Apr-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 231.6344999999999 0 1 AuxInfo=1/0/N:12,13,14,15,9,11,8,5,10,7,6,1,3,4,2/E:(1,2,3)(13,14)/CRV:13.1,14.1/rA:36ClSO1O1CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s5;s2;s5;s5;s1s7s8;s7s9;s6;s6;s6;s2;s5;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20377.inp" -scrdir="/scratch/" chk=000289893.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000289893 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 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 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 3 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 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 1 2 2 2 2 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 3 4 7 15 6 8 9 16 12 13 14 10 11 17 10 18 19 11 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 1.812 1.4521 1.4456 1.7877 1.7608 1.5655 1.5438 1.5428 1.1206 1.5429 1.5395 1.5425 1.5294 1.5326 1.1247 1.5305 1.1097 1.108 1.5364 1.1076 1.1063 1.1193 1.1063 1.1138 1.095 1.0952 1.0943 1.0944 1.0944 1.0954 1.0945 1.095 1.0953 1.0978 1.0941 1.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A66 A67 A68 A69 A70 A71 A72 3 3 3 4 4 7 6 6 6 8 8 9 5 5 5 12 12 13 2 2 2 10 10 11 5 5 5 10 10 18 5 5 5 11 11 20 1 1 1 7 7 8 7 7 7 9 9 23 6 6 6 25 25 26 6 6 6 28 28 29 6 6 6 31 31 32 2 2 2 34 34 35 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 7 15 7 15 15 8 9 16 9 16 16 12 13 14 13 14 14 10 11 17 11 17 17 10 18 19 18 19 19 11 20 21 20 21 21 7 8 22 8 22 22 9 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 120.4703 106.4337 107.4309 110.7037 107.5476 102.8254 111.9117 112.2481 106.8236 110.1365 107.8152 107.6599 109.3328 111.6786 109.3828 109.1323 108.0737 109.1682 113.6683 111.58 107.9725 110.3246 105.35 107.5447 112.2044 109.6443 110.0752 109.4931 109.4171 105.804 111.8683 109.6811 109.9718 109.1068 110.0428 105.9952 111.3396 107.1347 105.0466 110.9473 110.6484 111.5304 110.4311 111.1648 110.0183 109.4853 110.0845 105.549 111.5518 111.1648 112.0025 107.1665 107.643 107.0562 111.682 111.6509 111.1067 107.7126 107.1922 107.2614 112.0386 111.2359 111.5584 107.0433 107.4808 107.2211 112.9605 114.649 111.3514 107.289 104.9367 104.8911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 3 3 3 4 4 4 15 15 15 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 16 16 16 6 6 6 9 9 9 16 16 16 6 6 6 8 8 8 16 16 16 5 5 5 13 13 13 14 14 14 5 5 5 12 12 12 14 14 14 5 5 5 12 12 12 13 13 13 2 2 2 11 11 11 17 17 17 2 2 2 10 10 10 17 17 17 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 11 17 10 11 17 10 11 17 34 35 36 34 35 36 34 35 36 12 13 14 12 13 14 12 13 14 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 1 8 22 1 8 22 1 8 22 9 23 24 9 23 24 9 23 24 1 7 22 1 7 22 1 7 22 7 23 24 7 23 24 7 23 24 41.0469 166.581 -75.4427 -91.5367 33.9974 151.9737 153.8431 -80.6228 37.3535 28.7111 152.0457 -89.0752 159.7613 -76.9042 41.975 -83.3496 39.985 158.8641 176.9207 -62.1996 58.7588 -58.6455 62.2342 -176.8073 59.1368 -179.9835 -59.0251 179.1472 -58.9556 57.0422 53.5448 175.4421 -68.5601 -63.6633 58.234 174.2318 -179.5202 59.2716 -56.9194 -54.1091 -175.3173 68.4917 63.1954 -58.0128 -174.2037 -55.9903 -175.5415 64.744 -178.4069 62.0418 -57.6726 62.9867 -56.5645 -176.279 60.6823 -59.987 -179.6858 -178.3213 61.0093 -58.6894 -60.4009 178.9297 59.231 -65.0881 175.1405 55.4676 175.9666 56.1953 -63.4776 57.3831 -62.3882 177.9389 64.5999 -176.1748 -51.8279 -61.5991 57.6262 -178.0269 -177.3865 -58.1612 66.1856 174.5542 52.8233 -63.7276 -58.0825 -179.8134 63.6356 56.3214 -65.4095 178.0395 65.8052 -55.9147 -179.759 -56.1783 -177.8982 58.2575 -171.7161 66.564 -57.2803 56.9982 179.7161 -64.6808 178.538 -58.7441 56.859 -65.5621 57.1557 172.7589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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= 9870 NPrTT= 47347 LenC2= 9001 LenP2D= 28625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.47D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00215 0.00268 0.00277 0.00398 0.00417 0.00480 0.00531 0.00739 0.01835 0.01979 0.03277 0.03764 0.03953 0.04053 0.04456 0.04558 0.04784 0.04844 0.04970 0.05058 0.05225 0.05274 0.05307 0.05408 0.05509 0.05515 0.05531 0.05553 0.05789 0.06186 0.06482 0.06736 0.06845 0.06973 0.07294 0.07675 0.07864 0.08336 0.08437 0.08728 0.09419 0.10034 0.10327 0.11666 0.12972 0.14472 0.14662 0.14868 0.15490 0.15819 0.15949 0.15999 0.16000 0.16004 0.16006 0.16010 0.16023 0.16057 0.16075 0.16105 0.16717 0.17576 0.19528 0.20812 0.21200 0.22301 0.24862 0.25394 0.26957 0.27745 0.27909 0.28164 0.28427 0.28725 0.28820 0.29506 0.29752 0.30717 0.31200 0.31688 0.31981 0.32326 0.32835 0.32904 0.33018 0.33124 0.33221 0.33445 0.33949 0.34204 0.34214 0.34229 0.34243 0.34318 0.34355 0.34415 0.34454 0.34592 0.35174 0.63485 0.96797 RFO step: Lambda=-1.62688270D-07. 1 2 0.00105481 0.00000057 0.00000049 0.00000021 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 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 A66 A67 A68 A69 A70 A71 A72 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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 3.60668 3.09706 3.08677 3.75604 3.63067 2.98354 2.93863 2.93875 2.10023 2.93935 2.93609 2.93963 2.87814 2.87935 2.09558 2.91118 2.08377 2.09879 2.94108 2.08721 2.09557 2.08170 2.09011 2.08702 2.09137 2.08995 2.08778 2.08991 2.08909 2.09011 2.08778 2.08977 2.09129 2.07640 2.07688 2.07641 2.13310 1.86682 1.85758 1.92711 1.85520 1.79384 1.97293 1.98233 1.84790 1.92049 1.85852 1.87310 1.90861 1.96358 1.91300 1.89830 1.87907 1.89935 1.90999 1.94433 1.74753 1.99642 1.88785 1.96094 1.97229 1.93736 1.92230 1.88482 1.87207 1.87098 1.96885 1.92393 1.91349 1.88501 1.90321 1.86630 1.92345 1.90026 1.79388 1.91355 1.95123 1.97765 1.89316 1.93817 1.90723 1.91624 1.93621 1.87317 1.93905 1.92259 1.95897 1.88116 1.88643 1.87267 1.95498 1.95358 1.91809 1.88776 1.87203 1.87378 1.95807 1.92228 1.94060 1.87191 1.88590 1.88210 1.87467 1.87716 1.82088 1.97833 1.95334 1.94912 0.61268 2.83771 -1.36838 -1.74513 0.47990 2.55700 2.56509 -1.49306 0.58404 0.84192 2.97706 -1.23394 3.14063 -1.00742 1.06477 -1.11732 1.01781 3.09000 3.02378 -1.14808 0.96764 -1.05525 1.05607 -3.11139 0.99565 3.10697 -1.06050 -3.12207 -1.00155 1.06780 0.92439 3.04491 -1.16893 -1.10024 1.02028 3.08963 3.11222 1.00354 -1.04642 -0.93942 -3.04810 1.18513 1.07602 -1.03267 -3.08263 -0.95283 -3.03610 1.16161 -3.10336 1.09655 -0.98892 1.12447 -0.95881 -3.04429 1.03271 -1.09102 3.11179 -3.13325 1.02620 -1.05418 -1.09079 3.06867 0.98829 -1.22006 2.97940 0.89416 2.98864 0.90492 -1.18033 0.93396 -1.14977 3.04818 1.09733 -3.09449 -0.88616 -1.09811 0.99325 -3.08161 2.98541 -1.20641 1.00192 3.10717 0.99994 -1.06311 -0.99864 -3.10587 1.11425 1.16237 -0.94486 -3.00792 1.16728 -0.93821 -3.13149 -0.98262 -3.08811 1.00179 -2.99401 1.18369 -1.00960 0.96237 3.08312 -1.13255 3.09311 -1.06933 0.99819 -1.16798 0.95277 3.02029 -0.00001 0.00019 0.00008 -0.00005 0.00006 -0.00001 0.00004 -0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00005 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00005 0.00001 0.00004 -0.00004 0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 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-0.00041 -0.00016 -0.00030 -0.00053 -0.00028 -0.00041 -0.00036 -0.00012 -0.00025 -0.00006 0.00000 -0.00001 0.00001 0.00006 0.00006 -0.00014 -0.00009 -0.00010 0.00031 0.00022 0.00032 0.00021 0.00012 0.00022 0.00020 0.00011 0.00021 0.00030 0.00020 0.00036 0.00034 0.00024 0.00040 0.00033 0.00023 0.00039 -0.00005 0.00034 0.00023 -0.00037 0.00079 0.00005 0.00011 -0.00012 -0.00005 -0.00009 0.00002 -0.00002 -0.00010 0.00012 -0.00007 -0.00003 -0.00001 -0.00002 0.00006 0.00001 0.00001 -0.00003 0.00004 -0.00002 0.00002 0.00002 0.00003 0.00002 0.00003 0.00001 0.00004 0.00001 0.00002 0.00001 -0.00001 0.00002 0.00036 -0.00067 0.00003 0.00052 -0.00028 -0.00001 0.00013 -0.00014 -0.00010 0.00001 -0.00004 0.00013 -0.00023 -0.00005 0.00001 0.00002 0.00015 0.00010 0.00013 0.00002 -0.00034 0.00013 0.00015 -0.00014 0.00000 0.00007 -0.00014 -0.00002 0.00005 0.00004 0.00006 0.00007 -0.00007 -0.00007 -0.00003 0.00003 0.00001 0.00012 0.00002 0.00009 -0.00021 -0.00004 0.00017 -0.00011 0.00003 -0.00020 0.00004 0.00007 0.00000 0.00004 0.00001 -0.00003 -0.00003 0.00001 0.00003 0.00001 0.00003 0.00000 -0.00006 -0.00001 -0.00001 0.00000 0.00010 -0.00003 0.00000 -0.00006 -0.00007 -0.00020 -0.00026 0.00033 0.00003 0.00010 0.00070 0.00099 0.00065 0.00037 0.00066 0.00031 0.00048 0.00077 0.00043 0.00064 0.00087 0.00077 0.00091 0.00115 0.00104 0.00138 0.00161 0.00151 -0.00136 -0.00152 -0.00142 -0.00135 -0.00151 -0.00140 -0.00132 -0.00148 -0.00138 0.00003 0.00006 0.00007 0.00011 0.00013 0.00014 -0.00004 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00009 0.00008 0.00005 0.00013 0.00012 0.00009 -0.00133 -0.00131 -0.00136 -0.00113 -0.00112 -0.00117 -0.00135 -0.00134 -0.00138 0.00034 0.00032 0.00031 0.00004 0.00002 0.00000 0.00029 0.00027 0.00025 -0.00051 -0.00046 -0.00045 -0.00033 -0.00028 -0.00028 -0.00050 -0.00045 -0.00044 -0.00033 -0.00011 -0.00024 -0.00057 -0.00035 -0.00048 -0.00060 -0.00038 -0.00051 0.00023 0.00044 0.00039 0.00052 0.00073 0.00069 0.00072 0.00093 0.00088 0.00017 0.00002 0.00025 0.00009 -0.00006 0.00017 0.00002 -0.00012 0.00010 -0.00038 -0.00053 -0.00054 -0.00029 -0.00044 -0.00046 -0.00031 -0.00046 -0.00048 3.60663 3.09740 3.08700 3.75567 3.63146 2.98359 2.93874 2.93863 2.10018 2.93926 2.93611 2.93961 2.87804 2.87947 2.09552 2.91115 2.08376 2.09877 2.94115 2.08722 2.09559 2.08167 2.09015 2.08700 2.09139 2.08997 2.08781 2.08993 2.08912 2.09013 2.08781 2.08978 2.09131 2.07641 2.07687 2.07643 2.13346 1.86614 1.85761 1.92762 1.85492 1.79383 1.97305 1.98219 1.84780 1.92051 1.85848 1.87324 1.90838 1.96352 1.91301 1.89832 1.87922 1.89945 1.91012 1.94435 1.74719 1.99656 1.88800 1.96079 1.97229 1.93743 1.92216 1.88480 1.87212 1.87102 1.96891 1.92400 1.91343 1.88494 1.90318 1.86633 1.92346 1.90038 1.79390 1.91364 1.95103 1.97761 1.89333 1.93806 1.90726 1.91604 1.93625 1.87324 1.93905 1.92262 1.95898 1.88113 1.88639 1.87268 1.95501 1.95358 1.91812 1.88775 1.87197 1.87378 1.95805 1.92228 1.94070 1.87188 1.88589 1.88205 1.87460 1.87696 1.82062 1.97866 1.95337 1.94922 0.61338 2.83870 -1.36773 -1.74476 0.48056 2.55732 2.56557 -1.49229 0.58446 0.84256 2.97794 -1.23317 3.14154 -1.00627 1.06581 -1.11595 1.01943 3.09150 3.02242 -1.14960 0.96622 -1.05659 1.05457 -3.11280 0.99433 3.10549 -1.06188 -3.12203 -1.00149 1.06787 0.92449 3.04504 -1.16879 -1.10028 1.02027 3.08962 3.11223 1.00355 -1.04645 -0.93933 -3.04802 1.18517 1.07614 -1.03254 -3.08254 -0.95415 -3.03741 1.16025 -3.10449 1.09543 -0.99009 1.12312 -0.96014 -3.04567 1.03305 -1.09070 3.11209 -3.13321 1.02622 -1.05418 -1.09050 3.06893 0.98854 -1.22057 2.97894 0.89371 2.98831 0.90463 -1.18060 0.93346 -1.15021 3.04773 1.09700 -3.09460 -0.88641 -1.09868 0.99290 -3.08209 2.98481 -1.20679 1.00141 3.10740 1.00038 -1.06272 -0.99812 -3.10514 1.11494 1.16309 -0.94393 -3.00704 1.16745 -0.93819 -3.13124 -0.98253 -3.08817 1.00196 -2.99399 1.18356 -1.00949 0.96199 3.08259 -1.13309 3.09282 -1.06977 0.99773 -1.16829 0.95231 3.01981 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000190 0.000019 0.004466 0.001055 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.900073e-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 1 2 2 2 2 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 3 4 7 15 6 8 9 16 12 13 14 10 11 17 10 18 19 11 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 1.9086 1.6389 1.6334 1.9876 1.9213 1.5788 1.5551 1.5551 1.1114 1.5554 1.5537 1.5556 1.523 1.5237 1.1089 1.5405 1.1027 1.1106 1.5564 1.1045 1.1089 1.1016 1.106 1.1044 1.1067 1.106 1.1048 1.1059 1.1055 1.106 1.1048 1.1059 1.1067 1.0988 1.099 1.0988 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 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 A66 A67 A68 A69 A70 A71 A72 3 3 3 4 4 7 6 6 6 8 8 9 5 5 5 12 12 13 2 2 2 10 10 11 5 5 5 10 10 18 5 5 5 11 11 20 1 1 1 7 7 8 7 7 7 9 9 23 6 6 6 25 25 26 6 6 6 28 28 29 6 6 6 31 31 32 2 2 2 34 34 35 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 7 15 7 15 15 8 9 16 9 16 16 12 13 14 13 14 14 10 11 17 11 17 17 10 18 19 18 19 19 11 20 21 20 21 21 7 8 22 8 22 22 9 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 122.2176 106.9607 106.4316 110.4151 106.2951 102.7796 113.0403 113.579 105.8769 110.0362 106.4853 107.3209 109.3553 112.5046 109.6067 108.7644 107.6629 108.8245 109.4342 111.4018 100.1261 114.3867 108.1656 112.3534 113.0041 111.0023 110.1399 107.9924 107.2614 107.199 112.8068 110.2329 109.6352 108.0031 109.0457 106.9312 110.2056 108.8768 102.7816 109.6383 111.7973 113.3107 108.4701 111.0487 109.2764 109.7926 110.9368 107.3248 111.0995 110.1561 112.2408 107.7825 108.0843 107.2959 112.012 111.9317 109.8982 108.1605 107.2593 107.3598 112.1889 110.1386 111.1881 107.2525 108.0539 107.8366 107.4108 107.5531 104.3289 113.3502 111.9182 111.6765 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 3 3 3 4 4 4 15 15 15 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 16 16 16 6 6 6 9 9 9 16 16 16 6 6 6 8 8 8 16 16 16 5 5 5 13 13 13 14 14 14 5 5 5 12 12 12 14 14 14 5 5 5 12 12 12 13 13 13 2 2 2 11 11 11 17 17 17 2 2 2 10 10 10 17 17 17 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 10 11 17 10 11 17 10 11 17 34 35 36 34 35 36 34 35 36 12 13 14 12 13 14 12 13 14 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 1 8 22 1 8 22 1 8 22 9 23 24 9 23 24 9 23 24 1 7 22 1 7 22 1 7 22 7 23 24 7 23 24 7 23 35.1039 162.5887 -78.4022 -99.9885 27.4963 146.5054 146.9689 -85.5462 33.4628 48.2386 170.573 -70.6997 179.9449 -57.7207 61.0066 -64.018 58.3164 177.0437 173.25 -65.7801 55.4415 -60.4613 60.5086 -178.2697 57.0463 178.0162 -60.7622 -178.8813 -57.3845 61.1805 52.9634 174.4602 -66.9748 -63.0392 58.4576 177.0226 178.317 57.4985 -59.9556 -53.8247 -174.6432 67.9027 61.6512 -59.1674 -176.6214 -54.593 -173.9559 66.5551 -177.8093 62.8278 -56.6612 64.4271 -54.9357 -174.4248 59.1701 -62.5109 178.2922 -179.522 58.797 -60.3999 -62.4974 175.8216 56.6247 -69.9042 170.7072 51.2315 171.2365 51.8479 -67.6278 53.5119 -65.8767 174.6476 62.8723 -177.3014 -50.7734 -62.9173 56.909 -176.563 171.0514 -69.1223 57.4056 178.0279 57.2926 -60.9119 -57.2181 -177.9534 63.8421 66.5988 -54.1366 -172.3411 66.8802 -53.7554 -179.4213 -56.3001 -176.9358 57.3984 -171.5441 67.8203 -57.8456 55.1396 176.6495 -64.8904 177.222 -61.2681 57.192 -66.9203 54.5896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 231.6344999999999 AuxInfo=1/0/N:12,13,14,15,9,11,8,5,10,7,6,1,3,4,2/E:(1,2,3)(13,14)/CRV:13.1,14.1/rA:36ClSO1O1CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s5;s2;s5;s5;s1s7s8;s7s9;s6;s6;s6;s2;s5;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.406790 0.000000 3.650723 1.452099 0.000000 3.433392 1.445555 2.515370 0.000000 3.165998 4.682027 5.353385 5.089503 0.000000 4.562943 6.181756 6.797030 6.640611 1.565488 0.000000 2.763929 1.787746 2.602588 2.667009 2.978951 4.426451 0.000000 2.694439 4.147525 4.423843 4.864173 1.543845 2.576442 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5.262110 2.783136 4.357105 4.221122 5.405315 3.495287 2.746172 1.104803 8.217781 3.255914 5.449712 2.175411 2.975503 4.888501 4.548751 4.650015 6.368347 5.679124 3.848884 3.697941 4.383592 2.579317 3.800121 3.007929 0.000000 5.942679 8.230854 8.642399 8.770667 3.524128 2.197115 6.357732 4.088682 4.797345 5.543473 6.096795 2.678280 2.816874 1.105858 9.336225 3.706514 6.600422 3.714150 4.332771 4.945376 5.030094 6.173317 6.968164 6.283638 3.053071 2.396472 3.696544 3.238711 3.809422 2.568294 1.779949 0.000000 4.391123 7.097045 7.469714 7.475532 2.744414 2.211101 5.405506 3.237781 4.215569 4.429531 5.193499 2.826660 3.505059 1.106663 8.458977 2.470814 5.904043 2.729724 3.907157 4.453265 4.784572 5.103440 6.194435 5.140204 2.661614 3.134069 3.862625 3.809444 4.386031 3.783415 1.789726 1.788112 0.000000 5.584340 2.482326 2.956139 3.765653 5.999828 7.297373 3.210984 5.357975 5.191533 4.329943 4.130102 8.210620 7.232931 8.263635 1.098784 6.512217 2.649181 6.237029 5.112769 6.001743 4.946236 4.211611 3.838739 4.807310 8.490986 9.185308 7.911162 6.827543 6.842824 8.301091 8.032104 9.245432 8.504931 0.000000 5.544106 2.484512 3.767942 3.025087 5.759946 7.097063 3.157631 5.581633 4.620518 4.609335 3.380323 7.689451 7.203503 8.254128 1.099039 6.134555 2.968273 6.576227 5.550803 5.154254 4.535191 4.894952 2.698102 3.924410 7.866178 8.717583 7.224578 7.075738 6.666015 8.273657 8.267842 9.207393 8.412338 1.836432 0.000000 5.860253 2.437938 3.091402 3.000665 6.903481 8.347366 3.993043 6.413163 6.021865 5.147003 4.646931 9.088032 8.533179 9.310519 1.098791 7.169987 3.891185 7.256039 6.430027 6.668232 6.033914 5.099775 4.228275 4.978386 9.180422 10.137068 8.756248 8.257099 8.137068 9.628221 9.187665 10.336417 9.372055 1.820995 1.818607 0.000000 0.9161254 0.2504155 0.2305589 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= 201 201 202 202 204 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 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= 9870 NPrTT= 47347 LenC2= 8920 LenP2D= 28162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.77D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 202 202 203 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1438.52915663853 -1438.58111114932 -0.051954510788 -1439.05833575760 -0.477224608281 -1439.08556527194 -0.027229514340 -1439.17330120701 -0.087735935065 -1439.17665859435 -0.003357387338 -1439.17745849103 -0.000799896683 -1439.17758393195 -0.000125440920 -1439.17758968953 -0.000005757579 -1439.17752531239 0.000064377136 -1439.17752557035 -0.000000257955 -1439.17752560427 -0.000000033921 -1439.17752574923 -0.000000144961 -1439.17752578243 -0.000000033197 -1439.17752578341 -0.000000000980 -1439.17752578347 -0.000000000066 -1439.17752578350 -0.000000000029 -1439.17752578352 -0.000000000015 -1439.17752578 18 1.435611709390e+03 -6.233812633540e+03 1.937938779716e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.59715657e+00 1.90549861e+00 -1.17683630e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 16 8 8 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 1 1 1 1 0.007453591 -0.020312126 0.027567177 -0.064114692 0.087288782 -0.058003844 0.066657902 -0.138161462 -0.111644890 0.036684004 -0.003262298 0.191386092 -0.004016385 0.000518424 0.002617606 -0.001914397 -0.002019372 0.002965686 -0.064382651 0.015324456 -0.009293472 -0.005311443 -0.002191463 -0.003914297 -0.001679065 0.003122820 0.003647042 0.005800830 -0.002760858 -0.031986134 0.001971333 0.005576453 0.011638227 -0.000619568 0.000834495 -0.000396690 -0.000327296 0.000659805 -0.000647386 -0.000704395 -0.000595710 -0.000679676 0.029545595 0.063521641 -0.027536900 -0.000517886 0.002531265 -0.005840561 0.008549980 -0.005397880 0.006541346 0.005726625 0.002048685 0.000931255 0.002855220 0.001488757 -0.000113687 0.002718371 -0.001128283 -0.000444265 0.001451231 0.000270870 -0.001904532 -0.004186004 0.006409213 0.006537150 0.000930792 0.000944204 -0.001107829 0.000868125 0.000838575 -0.005800542 0.001839332 -0.003958943 0.006546037 -0.006859812 -0.000207357 -0.002499914 0.001522517 0.006494730 0.000118838 0.001889241 -0.003464129 -0.005863168 0.001937690 0.006599781 -0.000149621 -0.006740236 0.000130503 -0.000360476 0.001447817 -0.003592379 -0.005384505 -0.006916948 0.002059411 -0.001270856 0.001817827 -0.003152430 0.006658357 -0.005011167 -0.007293391 -0.002909392 -0.008031873 -0.000569563 0.004735327 -0.000334207 -0.008595224 0.005862500 0.191386092 0.030869695 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1439.26126959183 -1439.26129669920 -0.000027107371 -1439.26129596822 0.000000730975 -1439.26116787662 0.000128091604 -1439.26116510835 0.000002768266 -1439.26116842501 -0.000003316656 -1439.26116835802 0.000000066991 -1439.26116845226 -0.000000094244 -1439.26116845580 -0.000000003535 -1439.26116845590 -0.000000000100 -1439.26116845589 0.000000000008 -1439.26116845587 0.000000000016 -1439.26116846 12 1.433857747801e+03 -6.133952928807e+03 1.889537996758e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.685164 -88.278642 -18.752460 -18.752062 -9.978621 -9.970304 -9.948421 -9.924216 -9.922035 -9.919277 -9.914396 -9.912641 -9.891183 -9.888381 -9.887777 -9.163936 -7.870931 -6.989553 -6.976208 -6.975923 -5.890885 -5.889034 -5.887721 -0.954139 -0.864485 -0.810053 -0.757942 -0.738689 -0.712193 -0.687494 -0.680657 -0.624443 -0.622039 -0.604213 -0.573259 -0.557885 -0.514489 -0.490374 -0.465849 -0.447686 -0.427110 -0.426998 -0.413473 -0.412272 -0.406864 -0.399762 -0.396432 -0.389592 -0.380058 -0.370686 -0.365910 -0.348471 -0.345708 -0.335393 -0.333043 -0.328239 -0.320318 -0.308210 -0.305089 -0.283847 -0.278296 -0.274847 -0.256929 -0.249287 -0.236973 -0.229123 -0.225975 -0.220713 -0.076609 -0.035155 -0.024268 -0.015401 0.017252 0.053763 0.068302 0.076215 0.078991 0.093188 0.098438 0.101516 0.107583 0.112679 0.117675 0.120417 0.132949 0.138085 0.141374 0.148243 0.150673 0.157925 0.164933 0.167214 0.172384 0.177747 0.184171 0.187724 0.193548 0.198611 0.204222 0.208309 0.214519 0.226473 0.236667 0.242571 0.247934 0.258000 0.263799 0.284440 0.287630 0.297237 0.298984 0.310219 0.316357 0.329110 0.337454 0.340040 0.354905 0.376769 0.383201 0.394119 0.398305 0.403509 0.406031 0.425751 0.442827 0.448472 0.460641 0.475421 0.487592 0.502467 0.511980 0.530417 0.556479 0.558902 0.568301 0.598905 0.613619 0.638727 0.655242 0.670321 0.694700 0.725801 0.740805 0.756991 0.761647 0.788869 0.798688 0.805870 0.839689 0.851133 0.866874 0.867946 0.912365 0.913519 0.925440 0.944479 0.950383 0.966814 0.996908 1.014196 1.022969 1.034794 1.061385 1.071125 1.078129 1.085896 1.101494 1.107745 1.115972 1.129969 1.140706 1.160093 1.181644 1.206497 1.218744 1.240497 1.255540 1.302903 1.308136 1.316099 1.319814 1.380222 1.461215 1.491374 1.531376 5.081338 5.122645 5.149033 5.930073 5.941727 5.950939 7.358363 8.720273 22.425821 22.508592 22.526286 22.580386 22.613893 22.638729 22.642862 22.646898 22.671919 22.694795 22.699472 41.422971 41.445855 191.594377 217.597190 137.017032 121.098037 29.119492 29.119613 15.958393 15.956132 15.954333 15.961185 15.956890 15.956228 15.958716 15.957143 15.956368 15.956282 15.956297 21.398233 18.405452 20.479814 20.497067 20.497442 17.467738 17.473504 17.475792 2.583239 2.844451 1.584762 1.561917 2.073602 1.783423 1.613913 1.773583 1.321788 1.331468 2.044276 1.494782 1.836561 1.479560 1.187897 1.362869 1.268892 1.151641 1.297513 1.427175 1.180515 1.249994 1.205888 1.100656 1.185788 1.564867 1.584615 1.501703 1.306520 1.351134 1.435441 1.157776 1.228482 1.177459 1.245473 1.230886 1.323562 1.423497 1.399114 2.262108 2.265110 2.193360 2.273654 2.330754 2.150020 2.964146 2.574850 2.500429 2.596195 2.690646 1.153240 1.193806 1.061051 1.089534 1.115239 1.128064 1.158893 1.084223 1.009704 1.230093 1.181286 1.378148 1.333300 1.230661 1.189152 1.196670 1.121782 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5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|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 0.74384 1.22402 0.97430 1.01171 1.08309 0.93349 1.80260 1.79642 1.78824 0.22749 0.22828 0.22892 0.91927 0.83744 0.73373 0.96770 0.86892 0.67501 0.74105 1.22736 0.97784 1.00560 1.13747 0.59238 1.79838 1.79647 1.79625 0.20996 0.20941 0.20844 0.70752 0.69081 0.69800 0.52967 0.41312 0.29664 1.13287 0.85893 0.97667 1.02461 1.19207 0.98680 1.07942 0.49258 0.37120 0.44477 1.13287 0.85892 0.97816 1.02394 1.21507 1.22259 0.81924 0.49918 0.50592 0.28591 1.17436 0.81406 0.71929 0.60477 0.85630 0.85605 0.89135 -0.02430 0.00066 0.09082 1.17442 0.81401 0.72409 0.50493 0.84415 0.85332 0.85024 0.03800 -0.06240 -0.06693 1.17450 0.81388 0.72062 0.73041 0.74052 0.89788 0.91917 0.09935 0.05967 0.21243 1.17428 0.81410 0.71998 0.65777 0.83780 0.93110 0.89548 0.04867 0.24063 0.15656 1.17428 0.81415 0.71928 0.66260 0.84711 0.88862 0.92196 0.09189 0.14504 0.22334 1.17451 0.81390 0.71899 0.80090 0.91875 0.84895 0.76635 0.11215 0.10252 0.15043 1.17426 0.81418 0.72039 0.64200 0.85822 0.90744 0.90554 0.06913 0.16250 0.14626 1.17427 0.81424 0.72368 0.71536 0.90468 0.90802 0.88783 0.21801 0.21681 0.18078 1.17426 0.81425 0.72276 0.71626 0.91644 0.90553 0.88128 0.23983 0.21608 0.16882 1.17427 0.81425 0.72352 0.71744 0.90806 0.87467 0.91888 0.22266 0.14983 0.24385 1.17432 0.81425 0.73325 0.78261 0.93464 0.82635 0.92323 0.23328 0.13731 0.18353 0.51248 0.26289 0.50801 0.22416 0.51327 0.21932 0.51049 0.27674 0.51540 0.25228 0.51459 0.28006 0.50615 0.16521 0.51296 0.27996 0.50495 0.22109 0.51069 0.27219 0.51082 0.27693 0.51352 0.27193 0.51295 0.27365 0.51288 0.27052 0.51032 0.27253 0.51367 0.26977 0.51086 0.27721 0.51051 0.26843 0.50258 0.23918 0.50296 0.23899 0.50053 0.20680 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 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 H H H H -0.044461 0.963627 -0.559921 -0.541800 0.016645 0.326179 -0.368426 -0.476349 -0.488287 -0.407464 -0.399921 -0.743666 -0.755499 -0.747435 -0.742776 0.224631 0.267826 0.267407 0.212773 0.232318 0.205344 0.328638 0.207085 0.273961 0.217128 0.212253 0.214546 0.213405 0.216592 0.217147 0.216555 0.211923 0.221063 0.258240 0.258047 0.292670 0.00000 -1.79096504e+00 1.97935571e+00 -1.46823815e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5522 5.0310 -3.7319 7.7434 -119.1708 -108.7385 -112.5872 16.3452 -9.9680 -0.7904 -5.6720 4.7603 0.9116 16.3452 -9.9680 -0.7904 -114.7837 34.2838 -47.2796 -18.3680 64.5004 -42.7183 -39.9476 5.1384 -14.3135 -12.7782 -5022.7702 -1047.5204 -663.6769 220.9002 -163.0677 19.7519 50.3445 -118.3943 32.8911 -1018.3027 -1036.7134 -280.8436 -40.4027 -24.7957 2.6266 0 -1439.2611685 4.172E-9 3.634E-5 -4.2169587,3.5391823,0.6777765,12.1522558,-7.4109488,-0.5876777 C01 [X(C11H21Cl1O2S1)] -1.790965 1.9793557 -1.4682382 @ 0.000012192 0.000008353 -0.000006645 -0.000129895 0.000097774 0.000086816 0.000025254 -0.000147570 -0.000121464 0.000033923 0.000041291 0.000072791 0.000019483 0.000058169 0.000027041 -0.000063421 0.000000244 0.000015273 0.000080842 -0.000101137 -0.000083068 0.000018357 -0.000033356 -0.000033643 -0.000044107 -0.000017781 -0.000004317 -0.000018309 -0.000024337 0.000055453 -0.000027913 0.000025167 0.000040957 0.000045560 -0.000006666 -0.000026605 0.000010703 -0.000002293 0.000012119 0.000028322 -0.000000543 0.000013508 -0.000010111 0.000075350 -0.000037334 -0.000016210 0.000008382 -0.000012914 0.000018456 0.000005119 0.000029172 0.000011983 -0.000007300 0.000007764 0.000000616 0.000000422 0.000014933 0.000002968 0.000013452 0.000001276 -0.000007619 -0.000001862 -0.000018175 -0.000010126 0.000018045 0.000000243 -0.000002892 0.000017189 -0.000019052 0.000005331 0.000010361 -0.000012682 -0.000002463 -0.000000740 0.000011155 -0.000011713 0.000007881 -0.000001978 0.000010875 0.000019174 0.000006004 -0.000003030 -0.000013147 -0.000013130 0.000010291 0.000011038 -0.000004202 -0.000007436 -0.000007775 -0.000005465 0.000003542 -0.000013203 -0.000008497 -0.000007431 -0.000002269 0.000008389 -0.000004431 -0.000011323 0.000014809 0.000010625 -0.000016970 -0.000013430 0.000006159 -0.000001781 0.000009370 0.000011624 -0.000007358 -0.000004472 231.6344999999999 AuxInfo=1/0/N:12,13,14,15,9,11,8,5,10,7,6,1,3,4,2/E:(1,2,3)(13,14)/CRV:13.1,14.1/rA:36ClSO1O1CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s5;s2;s5;s5;s1s7s8;s7s9;s6;s6;s6;s2;s5;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000289893 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H21ClO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 231.6344999999999 0 1 AuxInfo=1/0/N:12,13,14,15,9,11,8,5,10,7,6,1,3,4,2/E:(1,2,3)(13,14)/CRV:13.1,14.1/rA:36ClSO1O1CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s5;s2;s5;s5;s1s7s8;s7s9;s6;s6;s6;s2;s5;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21149.inp" -scrdir="/scratch/" chk=000289893-Freq.chk nprocshared=4 mem=3GB #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 000289893 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 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 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 3 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 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| 0.000409 0.000125 0.079161 0.028761 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.595586e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1371.2960167860 208 468 208 68 68 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 0 231.6344999999999 AuxInfo=1/0/N:12,13,14,15,9,11,8,5,10,7,6,1,3,4,2/E:(1,2,3)(13,14)/CRV:13.1,14.1/rA:36ClSO1O1CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s5;s2;s5;s5;s1s7s8;s7s9;s6;s6;s6;s2;s5;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.427192 0.000000 3.631607 1.638892 0.000000 3.613736 1.633449 2.865062 0.000000 3.305982 4.844141 5.570893 5.351842 0.000000 4.696948 6.379290 7.043237 6.916754 1.578818 0.000000 2.823172 1.987609 2.921827 2.980559 2.958854 4.439900 0.000000 2.813968 4.284032 4.590529 5.156476 1.555057 2.613935 2.503996 0.000000 3.885659 4.310773 5.407465 4.728018 1.555121 2.622086 2.499284 2.548271 0.000000 1.908573 2.878318 3.109949 3.815504 2.581442 3.992738 1.523044 1.540533 2.980797 0.000000 3.282442 2.912464 4.224270 3.193183 2.591715 4.010747 1.523686 2.993457 1.556353 2.560788 0.000000 5.520771 7.199077 8.088785 7.448694 2.557316 1.555440 5.345839 3.959588 3.082450 5.134552 4.498729 0.000000 5.762531 6.843316 7.461839 7.624892 2.604710 1.553710 4.858360 3.187957 3.145277 4.601942 4.592208 2.527489 0.000000 4.863315 7.160804 7.549746 7.719378 2.561405 1.555587 5.321117 3.026080 3.970918 4.450744 5.151560 2.511482 2.528560 0.000000 5.259662 1.921268 2.856330 2.849656 5.924871 7.325083 3.054714 5.464808 5.017662 4.313749 3.731340 8.091695 7.453317 8.331419 0.000000 2.814816 4.963024 5.699325 5.178295 1.111395 2.165163 3.322097 2.152735 2.163965 2.808798 2.816911 2.709593 3.522561 2.746491 6.283037 0.000000 3.799670 2.440363 3.168627 3.728002 3.394950 4.667841 1.108936 2.796641 2.823947 2.145347 2.199224 5.680788 4.723000 5.621429 2.844120 4.032714 0.000000 2.915937 5.031964 5.077581 5.858905 2.205280 2.855493 3.447976 1.102684 3.514800 2.153739 3.985132 4.245752 3.556260 2.654857 6.366230 2.486118 3.786119 0.000000 3.789914 4.575048 4.806557 5.684354 2.200236 2.875329 2.776255 1.110633 2.851716 2.149918 3.416541 4.324911 2.861441 3.399754 5.425315 3.085091 2.608961 1.781481 0.000000 4.561151 5.079616 6.314408 5.211189 2.196903 2.855566 3.448348 3.510493 1.104507 3.976386 2.169044 2.711263 3.481507 4.274876 5.711830 2.493268 3.827903 4.364066 3.871044 0.000000 4.694778 4.618413 5.652986 5.288714 2.192511 2.867293 2.786428 2.851569 1.108930 3.405149 2.185944 3.466831 2.794380 4.296829 4.964525 3.087152 2.656949 3.871217 2.707887 1.778498 0.000000 2.405499 2.976652 2.612368 4.159576 3.556164 4.827367 2.186128 2.220322 4.000894 1.101588 3.516467 6.093149 5.276497 5.096054 4.364738 3.818415 2.486711 2.519686 2.514749 5.035643 4.262744 0.000000 4.271646 3.070538 4.578476 3.222750 3.540661 4.810128 2.180711 3.988849 2.193476 3.514693 1.106039 5.133884 5.194954 6.085141 3.337456 3.828267 2.522912 5.026836 4.230087 2.509691 2.484820 4.351708 0.000000 2.846028 3.076738 4.383885 2.842931 2.895851 4.347690 2.156936 3.412580 2.206890 2.841114 1.104403 4.650859 5.226792 5.327751 4.227259 2.675142 3.097443 4.223585 4.099609 2.499636 3.107840 3.822478 1.780599 0.000000 5.179163 7.178560 8.084265 7.219115 2.763836 2.209880 5.468984 4.195201 3.367895 5.186737 4.543004 1.106705 3.505182 2.797596 8.250487 2.449575 6.000635 4.385964 4.802517 2.901279 4.036557 6.185369 5.240411 4.426352 0.000000 6.481732 8.260505 9.093093 8.549687 3.524653 2.197281 6.372809 4.786824 4.123175 6.081340 5.581388 1.105953 2.789766 2.703283 9.122471 3.698382 6.636074 4.928665 5.045644 3.747214 4.360204 6.979816 6.190007 5.756538 1.787606 0.000000 5.897546 7.081651 8.140856 7.282207 2.878686 2.222802 5.272823 4.352808 2.805814 5.378074 4.229818 1.104803 2.770210 3.498704 7.756978 3.163411 5.532194 4.869930 4.608269 2.160260 3.059736 6.382867 4.646747 4.476532 1.790104 1.780522 0.000000 5.652717 6.597433 7.007101 7.579636 2.874672 2.219267 4.664146 2.874149 3.511457 4.275526 4.750652 3.511997 1.105934 2.815417 7.184064 3.873252 4.380649 3.172306 2.243385 4.121541 3.047342 4.748283 5.393002 5.471438 4.386568 3.807235 3.806256 0.000000 6.099374 6.680367 7.474733 7.432382 2.899641 2.217930 4.737345 3.627725 2.849909 4.833524 4.300764 2.782390 1.105499 3.510717 7.045479 3.872583 4.494308 4.251562 3.224522 3.065700 2.229179 5.565592 4.686608 5.052470 3.799337 3.153041 2.566643 1.790905 0.000000 6.702271 7.946221 8.535357 8.704387 3.558809 2.192512 5.960488 4.167256 4.158693 5.637375 5.649967 2.764934 1.106041 2.734927 8.544563 4.342334 5.817897 4.353557 3.846810 4.329273 3.819593 6.276454 6.228434 6.233560 3.794700 2.568245 3.095790 1.781084 1.781884 0.000000 4.833112 7.052072 7.220355 7.801625 2.911370 2.222285 5.262110 2.783137 4.357105 4.221122 5.405316 3.495287 2.746172 1.104803 8.217780 3.255914 5.449712 2.175411 2.975503 4.888502 4.548751 4.650015 6.368346 5.679124 3.848884 3.697941 4.383592 2.579317 3.800121 3.007929 0.000000 5.942678 8.230854 8.642399 8.770667 3.524128 2.197115 6.357732 4.088682 4.797346 5.543473 6.096795 2.678280 2.816874 1.105858 9.336225 3.706514 6.600422 3.714149 4.332771 4.945376 5.030094 6.173316 6.968163 6.283638 3.053071 2.396473 3.696543 3.238711 3.809422 2.568293 1.779949 0.000000 4.391122 7.097045 7.469714 7.475531 2.744414 2.211101 5.405506 3.237781 4.215569 4.429531 5.193498 2.826661 3.505059 1.106664 8.458977 2.470814 5.904043 2.729723 3.907156 4.453265 4.784572 5.103439 6.194434 5.140203 2.661614 3.134070 3.862624 3.809443 4.386031 3.783415 1.789726 1.788112 0.000000 5.584340 2.482326 2.956138 3.765653 5.999828 7.297372 3.210983 5.357975 5.191532 4.329943 4.130101 8.210620 7.232931 8.263635 1.098784 6.512217 2.649181 6.237029 5.112768 6.001742 4.946235 4.211611 3.838738 4.807310 8.490986 9.185307 7.911162 6.827542 6.842823 8.301091 8.032104 9.245431 8.504930 0.000000 5.544106 2.484512 3.767941 3.025087 5.759946 7.097063 3.157630 5.581632 4.620518 4.609335 3.380323 7.689451 7.203503 8.254128 1.099039 6.134556 2.968273 6.576227 5.550802 5.154254 4.535191 4.894951 2.698102 3.924409 7.866178 8.717583 7.224578 7.075738 6.666015 8.273657 8.267842 9.207392 8.412338 1.836432 0.000000 5.860254 2.437938 3.091402 3.000665 6.903481 8.347365 3.993043 6.413164 6.021865 5.147003 4.646931 9.088033 8.533180 9.310519 1.098792 7.169987 3.891185 7.256039 6.430027 6.668232 6.033914 5.099776 4.228276 4.978385 9.180422 10.137068 8.756248 8.257099 8.137068 9.628221 9.187665 10.336417 9.372055 1.820996 1.818607 0.000000 C11H21ClO2S 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 0 231.6344999999999 AuxInfo=1/0/N:12,13,14,15,9,11,8,5,10,7,6,1,3,4,2/E:(1,2,3)(13,14)/CRV:13.1,14.1/rA:36ClSO1O1CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s5;s2;s5;s5;s1s7s8;s7s9;s6;s6;s6;s2;s5;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9161253 0.2504155 0.2305589 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= 9870 NPrTT= 47347 LenC2= 8920 LenP2D= 28162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.77D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 200 200 201 201 201 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1438.57778867452 -1438.24455340400 0.333235270512 -1438.83823684358 -0.593683439572 -1438.85360810349 -0.015371259914 -1439.11246233706 -0.258854233569 -1439.22400650539 -0.111544168333 -1439.25626674677 -0.032260241375 -1439.26082443334 -0.004557686572 -1439.26125594287 -0.000431509531 -1439.26129023666 -0.000034293788 -1439.26129339040 -0.000003153744 -1439.26136917305 -0.000075782651 -1439.26136924178 -0.000000068727 -1439.26136924438 -0.000000002600 -1439.26136963210 -0.000000387724 -1439.26136965611 -0.000000024003 -1439.26136966297 -0.000000006865 -1439.26136966322 -0.000000000251 -1439.26136966327 -0.000000000043 -1439.26136966329 -0.000000000025 -1439.26136966 20 1.433856621516e+03 -6.133951351499e+03 1.889537343534e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 402653184 MDV= 166264211 LenX= 166264211 LenY= 166220506 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= 21736 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812834. 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= 21736 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= 9.52D-15 1.00D-09 XBig12= 2.31D+02 7.55D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.52D-15 1.00D-09 XBig12= 1.48D+02 2.71D+00. 108 vectors produced by pass 2 Test12= 9.52D-15 1.00D-09 XBig12= 3.54D-01 1.31D-01. 108 vectors produced by pass 3 Test12= 9.52D-15 1.00D-09 XBig12= 1.25D-04 2.04D-03. 59 vectors produced by pass 4 Test12= 9.52D-15 1.00D-09 XBig12= 7.81D-09 9.78D-06. 6 vectors produced by pass 5 Test12= 9.52D-15 1.00D-09 XBig12= 4.38D-13 7.98D-08. 3 vectors produced by pass 6 Test12= 9.52D-15 1.00D-09 XBig12= 2.03D-16 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 500 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.597 4.062 146.645 1.028 1.973 139.162 280.933 -11.548 275.491 -4.426 3.856 312.718 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2248.500S 2018-04-13T01:30:56.000+02:00 -100.68519 -88.27865 -18.75248 -18.75208 -9.97864 -9.97031 -9.94842 -9.92423 -9.92204 -9.91928 -9.91441 -9.91266 -9.89118 -9.88838 -9.88779 -9.16396 -7.87094 -6.98958 -6.97623 -6.97595 -5.89089 -5.88904 -5.88773 -0.95415 -0.86449 -0.81007 -0.75795 -0.73869 -0.71220 -0.68749 -0.68066 -0.62444 -0.62204 -0.60421 -0.57326 -0.55788 -0.51449 -0.49039 -0.46586 -0.44768 -0.42712 -0.42700 -0.41347 -0.41228 -0.40687 -0.39977 -0.39643 -0.38960 -0.38006 -0.37068 -0.36591 -0.34847 -0.34571 -0.33539 -0.33304 -0.32824 -0.32032 -0.30821 -0.30508 -0.28384 -0.27829 -0.27484 -0.25695 -0.24929 -0.23698 -0.22913 -0.22599 -0.22072 -0.07662 -0.03517 -0.02427 -0.01541 0.01723 0.05375 0.06830 0.07621 0.07898 0.09317 0.09844 0.10151 0.10758 0.11266 0.11767 0.12042 0.13294 0.13808 0.14137 0.14822 0.15067 0.15792 0.16494 0.16721 0.17237 0.17774 0.18417 0.18772 0.19354 0.19861 0.20422 0.20831 0.21451 0.22647 0.23667 0.24256 0.24793 0.25799 0.26379 0.28443 0.28763 0.29723 0.29897 0.31021 0.31633 0.32910 0.33743 0.34002 0.35487 0.37672 0.38320 0.39408 0.39828 0.40349 0.40602 0.42574 0.44281 0.44846 0.46062 0.47537 0.48756 0.50241 0.51194 0.53036 0.55643 0.55889 0.56822 0.59887 0.61359 0.63871 0.65521 0.67028 0.69460 0.72580 0.74079 0.75696 0.76162 0.78884 0.79867 0.80589 0.83968 0.85111 0.86683 0.86792 0.91232 0.91349 0.92544 0.94447 0.95038 0.96681 0.99689 1.01419 1.02295 1.03479 1.06138 1.07113 1.07812 1.08589 1.10148 1.10774 1.11597 1.12996 1.14071 1.16008 1.18165 1.20651 1.21874 1.24049 1.25554 1.30292 1.30814 1.31611 1.31980 1.38021 1.46121 1.49137 1.53135 5.08134 5.12264 5.14901 5.93008 5.94167 5.95088 7.35835 8.72026 22.42581 22.50859 22.52628 22.58037 22.61389 22.63873 22.64286 22.64689 22.67191 22.69478 22.69946 41.42296 41.44584 191.59437 217.59716 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 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 H H H H -0.044303 0.963494 -0.559877 -0.541761 0.016522 0.325809 -0.368422 -0.476427 -0.488413 -0.407831 -0.399825 -0.743516 -0.755450 -0.747362 -0.742743 0.224697 0.267853 0.267501 0.212858 0.232375 0.205464 0.328732 0.207062 0.273990 0.217124 0.212230 0.214536 0.213390 0.216623 0.217136 0.216571 0.211951 0.221061 0.258231 0.258057 0.292661 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 Cl S O O C C C C C C C C C C C -0.044303 0.963494 -0.559877 -0.541761 0.241219 0.325809 -0.100569 0.003933 -0.050575 -0.079099 0.081227 -0.099626 -0.108301 -0.097778 0.066206 0.00000 1.82455267e+00 -2.23791862e+00 -9.70897414e-01 1.92597325e+02 4.06220751e+00 1.46645071e+02 1.02784397e+00 1.97275544e+00 1.39162327e+02 -0.0028 -0.0014 0.0015 7.9827 12.0394 17.5564 39.1324 44.3171 53.0533 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 38.9127 44.0473 52.9599 87.4847 104.5612 137.2137 150.9589 163.6322 166.3098 176.9000 216.9940 223.1643 236.2954 247.5249 256.5452 266.1572 304.7802 317.9855 325.9736 338.3968 347.9712 379.2455 407.4177 437.4048 461.3793 486.6594 503.5387 523.1498 578.0807 659.0476 660.0981 762.3241 793.7273 803.4778 858.0436 879.2416 884.3128 917.3354 927.7772 931.1809 939.0811 945.4815 960.0085 984.2890 991.6514 1005.4369 1023.0337 1033.8196 1062.0230 1087.7636 1111.8149 1157.4894 1169.9556 1192.7518 1211.0835 1212.4928 1235.6112 1240.9678 1256.0176 1288.2443 1292.4547 1298.9344 1311.5493 1327.3588 1336.5650 1346.4570 1359.3949 1376.2968 1380.3988 1405.0790 1409.2918 1425.7226 1448.6448 1460.8891 1464.5918 1466.7647 1471.9140 1472.0833 1487.3826 1490.3762 1499.6702 2961.7368 2969.7090 2970.9268 2972.5587 2976.5319 2983.0443 3003.8560 3006.7351 3027.6805 3052.0116 3061.6607 3062.7933 3066.8504 3069.7626 3070.5800 3073.9849 3074.9559 3076.1761 3081.4858 3176.3226 3178.6853 2.9633 4.9222 4.2205 4.3072 7.4149 3.4462 1.2801 3.4923 2.8800 2.5789 2.1641 1.7458 1.8726 1.3017 1.8986 1.7761 4.2700 4.2088 2.1248 3.5179 3.2042 2.1685 4.0847 2.6388 2.2178 3.7273 3.5239 3.5489 7.3455 3.5874 3.7920 2.3790 7.1162 2.5693 1.7537 2.7053 2.6612 1.8489 1.6763 1.8073 1.2466 2.0440 1.4852 1.7993 1.9793 1.8529 1.4291 1.8359 1.2816 1.8404 2.8167 1.5536 1.1712 1.7031 1.6533 1.5062 2.2616 2.2140 1.4585 1.4039 1.1813 1.4341 1.2579 1.4539 1.4068 1.3855 1.4540 1.1974 1.1966 1.2065 1.0534 1.0559 1.0856 1.0545 1.0783 1.0490 1.0952 1.0511 1.0525 1.0581 1.0576 1.0744 1.0368 1.0379 1.0629 1.0387 1.0669 1.0778 1.0679 1.0249 1.0976 1.0990 1.0998 1.0992 1.0969 1.0983 1.0973 1.1006 1.0970 1.0884 1.1065 1.1076 0.0026 0.0056 0.0070 0.0194 0.0478 0.0382 0.0172 0.0551 0.0469 0.0475 0.0600 0.0512 0.0616 0.0470 0.0736 0.0741 0.2337 0.2507 0.1330 0.2373 0.2286 0.1838 0.3995 0.2975 0.2782 0.5201 0.5264 0.5723 1.4463 0.9180 0.9735 0.8146 2.6414 0.9773 0.7607 1.2322 1.2261 0.9167 0.8501 0.9233 0.6477 1.0766 0.8065 1.0271 1.1468 1.1036 0.8812 1.1561 0.8517 1.2830 2.0515 1.2264 0.9445 1.4275 1.4288 1.3046 2.0344 2.0088 1.3557 1.3727 1.1626 1.4256 1.2749 1.5093 1.4806 1.4799 1.5831 1.3363 1.3434 1.4034 1.2327 1.2645 1.3422 1.3259 1.3628 1.3297 1.3980 1.3420 1.3719 1.3847 1.4014 5.5529 5.3872 5.3973 5.5338 5.4221 5.5937 5.7298 5.6879 5.5355 6.0240 6.0698 6.0786 6.0914 6.0901 6.1010 6.1094 6.1312 6.1162 6.0893 6.5774 6.5936 2.7657 2.4707 1.4197 2.9730 0.1524 1.9604 0.3150 5.7029 0.7984 4.0952 0.5394 0.5751 0.4487 0.4415 1.0991 1.4282 7.8354 13.7884 1.5220 22.6016 1.5268 5.7577 15.0132 0.1202 2.7490 2.8230 4.8086 6.2281 45.1946 3.5607 14.0186 2.5967 46.5663 3.1478 11.2092 11.8484 25.3188 0.5514 3.6712 6.9289 1.3053 7.7284 49.2290 13.0515 27.9763 28.0205 0.9263 2.4567 7.8147 2.2313 5.9543 3.2027 5.8092 0.5835 2.2641 9.9754 7.7657 17.3761 20.8086 5.1117 13.2248 1.4586 0.4632 6.0262 4.0931 1.3796 2.6879 26.5351 26.0930 17.1913 10.1216 13.9470 7.2046 1.9942 6.6041 4.3087 14.6972 0.5721 9.7135 8.3699 30.7594 0.8813 22.7932 27.5776 23.1683 11.5406 46.7077 8.6662 18.8563 2.4717 20.9295 8.8221 1.2896 14.1619 37.8291 73.6650 90.5887 31.3944 23.0071 5.1616 1.3814 1.9611 17 16 8 8 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 1 1 1 1 0.00 0.01 -0.02 0.00 0.00 -0.01 0.01 -0.10 -0.10 -0.02 0.13 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 -0.01 0.01 0.00 0.01 0.03 0.00 -0.01 0.00 0.00 0.01 0.03 -0.01 -0.18 -0.07 -0.01 0.13 -0.13 0.02 0.04 0.17 0.01 -0.05 0.13 0.01 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