Gaussian 09 GINC-KIMIK2023 CBGUSER 000211674 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 307.7568999999998 0 1 AuxInfo=1/0/N:11,9,10,7,8,18,19,16,17,12,13,20,6,15,14,1,4,5,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,14.3,15.3,19.1/rA:39ClSS1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s4s5;s2s4;s2s3s5;s5;s15;s15;s16;s17;s1s18s19;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20900.inp" -scrdir="/scratch/" chk=000211674.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000211674 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 35 32 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 13 14 14 6 12 13 12 14 15 7 8 21 9 22 23 10 24 25 11 26 27 11 28 29 30 31 32 33 34 35 16 17 18 36 19 37 20 38 20 39 1.7246 1.8332 1.764 1.6421 1.5111 1.4913 1.4774 1.4999 1.3584 1.4546 1.5451 1.5458 1.1203 1.5338 1.1096 1.1064 1.5332 1.1079 1.1094 1.5343 1.107 1.107 1.5344 1.107 1.107 1.106 1.1076 1.1209 1.119 1.1149 1.1098 1.4043 1.4056 1.3968 1.0895 1.3955 1.0927 1.3971 1.0904 1.3983 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 A74 A75 A76 13 6 6 12 12 12 14 4 4 4 7 7 8 6 6 6 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 11 11 28 9 9 9 10 10 30 4 4 4 5 5 32 2 2 2 4 4 34 2 2 3 5 5 16 15 15 18 15 15 19 16 16 20 17 17 20 1 1 18 2 4 4 4 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 12 13 13 14 15 15 7 8 21 8 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 11 28 29 28 29 29 10 30 31 30 31 31 5 32 33 32 33 33 4 34 35 34 35 35 3 5 5 16 17 17 18 36 36 19 37 37 20 38 38 20 39 39 18 19 19 107.0904 114.0025 114.378 109.5917 122.0979 116.4019 120.9338 109.4374 109.0459 110.6519 109.1918 109.1294 109.3632 110.536 109.4445 110.9741 110.1416 109.7642 105.8799 110.5871 110.8678 109.3988 109.9323 110.1529 105.795 111.4099 109.5477 110.0603 109.8509 109.8919 105.9327 111.2775 110.1115 109.6031 109.8965 109.8682 105.9448 111.1252 110.0416 109.737 110.0438 109.7415 106.0239 107.8093 110.5139 113.93 108.8391 107.7446 107.8744 107.3578 106.6575 108.9014 110.354 115.2716 107.9622 116.3451 119.4509 124.1003 118.529 120.0832 121.3811 119.265 120.5721 120.1506 119.2285 120.3583 120.4056 118.9393 120.4702 120.5874 118.9812 120.442 120.5754 118.8882 118.9115 122.2003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D109 D110 D111 D112 D113 D114 D115 14 14 14 13 13 12 12 12 13 13 13 6 6 6 13 13 13 6 6 6 12 12 12 14 14 14 15 15 15 12 12 15 15 12 12 14 14 4 4 4 8 8 8 21 21 21 4 4 4 7 7 7 21 21 21 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 5 5 17 17 5 5 16 16 15 15 36 36 15 15 37 37 16 16 38 38 17 17 39 39 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 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 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 14 14 6 6 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 15 15 15 15 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 34 35 3 5 7 8 21 7 8 21 5 32 33 5 32 33 2 34 35 2 34 35 4 32 33 4 32 33 2 3 2 3 16 17 16 17 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 11 28 29 11 28 29 11 28 29 10 30 31 10 30 31 10 30 31 9 30 31 9 30 31 9 30 31 18 36 18 36 19 37 19 37 20 38 20 38 20 39 20 39 1 19 1 19 1 18 1 18 -17.6944 -135.9822 107.7419 169.216 -14.3348 -177.0607 -57.6799 62.649 55.7273 175.1082 -64.563 150.1772 31.3398 -90.2996 -80.1745 160.9881 39.3488 -167.0968 -51.2296 71.3776 63.4591 179.3263 -58.0664 42.423 162.3246 -80.9519 -129.0168 -9.1152 107.6083 2.4386 178.5955 173.4968 -10.3464 -71.3517 107.7257 117.1017 -63.8208 177.8286 56.3491 -60.1442 58.5377 -62.9418 -179.4352 -60.9553 177.5652 61.0719 -178.2214 59.5755 -56.7249 -58.6881 179.1088 62.8084 60.6601 -61.543 -177.8433 -57.0643 -178.8179 65.0933 64.0021 -57.7515 -173.8403 -179.7999 58.4466 -57.6423 57.2328 -64.8763 178.9585 179.9825 57.8735 -58.2918 -63.8174 174.0736 57.9084 54.7361 176.881 -66.8203 176.3137 -61.5414 54.7573 -67.5186 54.6263 170.925 -54.7791 -176.9228 66.7746 67.4544 -54.6893 -170.9919 -176.3506 61.5058 -54.7968 178.3518 -2.9208 -0.7131 178.0142 -178.5559 2.4468 0.4947 -178.5026 0.3021 179.6667 -178.4307 0.9339 0.1275 -179.4405 179.1243 -0.4437 -179.7358 0.322 0.9005 -179.0418 179.5177 -0.54 -0.9148 179.0274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 70599 LenC2= 12392 LenP2D= 38081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.68D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00260 0.00421 0.00486 0.00551 0.00584 0.00688 0.01061 0.01127 0.01215 0.01792 0.01839 0.01876 0.02041 0.02067 0.02101 0.02115 0.02124 0.02130 0.02131 0.02136 0.02250 0.03651 0.03750 0.03906 0.04145 0.04426 0.04796 0.04806 0.04854 0.05010 0.05371 0.05504 0.05615 0.05824 0.06012 0.06490 0.06776 0.07211 0.08007 0.08023 0.08041 0.08113 0.08145 0.08324 0.09108 0.10316 0.10721 0.11240 0.11701 0.12040 0.12190 0.14797 0.15947 0.15969 0.15999 0.16017 0.16523 0.17437 0.18330 0.19081 0.19745 0.20621 0.21882 0.22022 0.23133 0.23865 0.24467 0.24843 0.25002 0.26152 0.26445 0.26970 0.27704 0.27890 0.28597 0.28755 0.28835 0.29159 0.30996 0.31547 0.31804 0.31968 0.32045 0.32348 0.32596 0.32675 0.32828 0.32872 0.32919 0.32930 0.32936 0.32977 0.33029 0.33050 0.33145 0.33974 0.34575 0.34721 0.34775 0.34876 0.35729 0.38226 0.41701 0.41873 0.43426 0.44200 0.45177 0.45982 0.46141 0.47551 0.59836 RFO step: Lambda=-5.43000418D-08. 1 2 0.00138135 0.00000087 0.00000047 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 A73 A74 A75 A76 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 D109 D110 D111 D112 D113 D114 D115 3.44539 3.77655 3.47244 3.21923 2.82947 2.73044 2.70694 2.89065 2.62072 2.73529 2.92826 2.93758 2.09847 2.92523 2.09774 2.08990 2.92729 2.08819 2.09421 2.92256 2.09143 2.09722 2.92306 2.09796 2.09129 2.09160 2.09692 2.07991 2.09304 2.07578 2.08029 2.67543 2.67843 2.67117 2.06959 2.66297 2.06600 2.65732 2.06641 2.66538 2.06661 1.81494 2.07079 2.09743 1.96422 2.13193 2.02486 2.12331 1.92397 2.00880 1.83557 1.93244 1.87849 1.87713 1.94444 1.90908 1.90387 1.90160 1.93512 1.86804 1.93485 1.92342 1.91104 1.92579 1.90566 1.86153 1.94465 1.91519 1.90620 1.92824 1.90552 1.86207 1.94824 1.90861 1.91151 1.90520 1.92665 1.86152 1.93590 1.92376 1.90751 1.92372 1.90698 1.86448 1.99018 1.93304 1.89642 1.84825 1.88513 1.90900 1.95899 1.82990 1.80851 1.96303 1.95656 1.93716 2.01408 2.07912 2.18998 2.08343 2.10901 2.08917 2.10301 2.09662 2.08322 2.09881 2.09130 2.09296 2.07221 2.10565 2.10523 2.07759 2.10342 2.10218 2.07951 2.07814 2.12553 -0.27305 -2.40910 1.84151 3.05948 -0.08282 2.47192 -1.61059 0.45177 -1.27396 0.92671 2.98907 1.29271 -0.78979 -2.88701 -1.28812 2.91256 0.81533 -1.64820 0.41044 2.60785 0.92311 2.98174 -1.10403 0.87623 3.00609 -1.23353 -2.34833 -0.21847 1.82509 -0.18430 2.95652 3.04490 -0.09747 -0.90210 2.17899 2.15697 -1.04513 -3.06721 1.11259 -0.92525 0.97293 -1.13045 3.11490 -1.07419 3.10562 1.06778 3.11425 0.97709 -1.06530 -0.97262 -3.10979 1.13100 1.07533 -1.06184 -3.10423 -0.97094 -3.11217 1.13557 1.13684 -1.00439 -3.03984 -3.09487 1.04709 -0.98836 0.97685 -1.13317 3.11593 3.11264 1.00262 -1.03147 -1.12997 3.04320 1.00911 0.96138 3.09687 -1.14224 3.09511 -1.05259 0.99148 -1.14552 0.98997 3.03404 -0.96859 -3.10410 1.13536 1.14342 -0.99209 -3.03582 -3.09898 1.04870 -0.99503 3.07304 -0.09697 -0.00874 3.10443 -3.07901 0.07866 0.00188 -3.12364 0.00806 3.13525 -3.10533 0.02186 0.00545 -3.13708 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0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00008 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00002 -0.00004 0.00002 0.00000 0.00002 -0.00001 0.00003 0.00004 0.00000 -0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00009 -0.00001 0.00019 -0.00009 -0.00031 0.00042 -0.00013 -0.00007 -0.00003 0.00015 -0.00003 0.00003 -0.00003 0.00004 -0.00005 0.00003 0.00005 -0.00001 -0.00007 0.00007 -0.00001 0.00002 -0.00007 -0.00002 -0.00001 -0.00005 0.00002 0.00002 -0.00005 0.00006 -0.00001 0.00004 0.00001 0.00002 -0.00001 -0.00005 -0.00002 0.00006 0.00002 -0.00005 0.00000 -0.00004 -0.00001 -0.00016 0.00004 -0.00007 0.00007 0.00021 -0.00009 0.00003 0.00000 -0.00018 0.00009 0.00013 -0.00010 0.00001 0.00006 -0.00007 0.00011 -0.00010 0.00000 -0.00002 0.00008 -0.00006 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00031 0.00018 0.00037 0.00049 0.00033 -0.00079 -0.00092 -0.00087 -0.00065 -0.00078 -0.00073 -0.00035 -0.00036 -0.00024 -0.00057 -0.00058 -0.00046 -0.00045 -0.00037 -0.00033 -0.00030 -0.00022 -0.00018 0.00134 0.00135 0.00138 0.00110 0.00110 0.00114 -0.00113 -0.00131 -0.00090 -0.00108 0.00126 0.00154 0.00102 0.00129 -0.00009 -0.00014 -0.00005 0.00004 -0.00002 0.00008 0.00008 0.00002 0.00011 0.00022 0.00027 0.00026 0.00007 0.00011 0.00011 0.00007 0.00011 0.00011 -0.00003 0.00005 0.00003 -0.00004 0.00004 0.00003 -0.00009 -0.00001 -0.00002 -0.00016 -0.00018 -0.00017 -0.00017 -0.00019 -0.00018 -0.00022 -0.00025 -0.00024 -0.00008 -0.00002 -0.00005 -0.00013 -0.00007 -0.00009 -0.00012 -0.00006 -0.00009 0.00016 0.00009 0.00012 0.00019 0.00012 0.00015 0.00013 0.00006 0.00009 0.00010 0.00011 -0.00017 -0.00015 -0.00015 -0.00028 0.00013 0.00000 0.00011 0.00006 0.00009 0.00004 -0.00003 -0.00008 0.00010 0.00005 -0.00013 0.00000 -0.00008 0.00004 0.00009 -0.00003 0.00014 0.00002 3.44550 3.77686 3.47235 3.21929 2.82942 2.73055 2.70675 2.89032 2.62087 2.73527 2.92827 2.93756 2.09845 2.92522 2.09774 2.08991 2.92721 2.08819 2.09422 2.92257 2.09145 2.09720 2.92308 2.09795 2.09129 2.09160 2.09694 2.07987 2.09306 2.07579 2.08030 2.67542 2.67846 2.67121 2.06958 2.66294 2.06599 2.65730 2.06641 2.66540 2.06661 1.81485 2.07078 2.09762 1.96413 2.13163 2.02528 2.12318 1.92389 2.00877 1.83573 1.93241 1.87851 1.87710 1.94448 1.90903 1.90389 1.90165 1.93511 1.86797 1.93492 1.92341 1.91107 1.92572 1.90565 1.86153 1.94461 1.91521 1.90622 1.92819 1.90558 1.86206 1.94828 1.90861 1.91154 1.90519 1.92660 1.86150 1.93596 1.92378 1.90746 1.92372 1.90694 1.86447 1.99002 1.93308 1.89636 1.84832 1.88534 1.90891 1.95902 1.82990 1.80833 1.96312 1.95669 1.93706 2.01409 2.07918 2.18991 2.08354 2.10891 2.08918 2.10298 2.09670 2.08315 2.09882 2.09130 2.09296 2.07222 2.10563 2.10525 2.07758 2.10342 2.10218 2.07951 2.07812 2.12555 -0.27274 -2.40892 1.84188 3.05997 -0.08249 2.47113 -1.61151 0.45090 -1.27461 0.92593 2.98834 1.29236 -0.79015 -2.88725 -1.28869 2.91198 0.81488 -1.64865 0.41006 2.60752 0.92280 2.98152 -1.10421 0.87757 3.00744 -1.23215 -2.34723 -0.21736 1.82623 -0.18543 2.95520 3.04400 -0.09855 -0.90084 2.18052 2.15798 -1.04384 -3.06730 1.11245 -0.92529 0.97297 -1.13046 3.11498 -1.07411 3.10564 1.06789 3.11448 0.97735 -1.06504 -0.97256 -3.10968 1.13111 1.07540 -1.06172 -3.10412 -0.97097 -3.11212 1.13560 1.13680 -1.00435 -3.03982 -3.09496 1.04708 -0.98839 0.97669 -1.13335 3.11576 3.11247 1.00243 -1.03165 -1.13019 3.04295 1.00887 0.96130 3.09685 -1.14229 3.09498 -1.05265 0.99139 -1.14564 0.98991 3.03395 -0.96842 -3.10401 1.13547 1.14361 -0.99197 -3.03567 -3.09884 1.04876 -0.99494 3.07314 -0.09686 -0.00891 3.10428 -3.07916 0.07838 0.00201 -3.12364 0.00816 3.13531 -3.10525 0.02190 0.00541 -3.13716 3.13105 -0.01153 3.13827 -0.00057 0.01112 -3.12772 3.13814 -0.00619 -0.00247 3.13638 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000010 0.005765 0.001381 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.255252e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 13 14 14 6 12 13 12 14 15 7 8 21 9 22 23 10 24 25 11 26 27 11 28 29 30 31 32 33 34 35 16 17 18 36 19 37 20 38 20 39 1.8232 1.9985 1.8375 1.7035 1.4973 1.4449 1.4324 1.5297 1.3868 1.4475 1.5496 1.5545 1.1105 1.548 1.1101 1.1059 1.5491 1.105 1.1082 1.5466 1.1067 1.1098 1.5468 1.1102 1.1067 1.1068 1.1096 1.1006 1.1076 1.0985 1.1008 1.4158 1.4174 1.4135 1.0952 1.4092 1.0933 1.4062 1.0935 1.4105 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A73 A74 A75 A76 13 6 6 12 12 12 14 4 4 4 7 7 8 6 6 6 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 11 11 28 9 9 9 10 10 30 4 4 4 5 5 32 2 2 2 4 4 34 2 2 3 5 5 16 15 15 18 15 15 19 16 16 20 17 17 20 1 1 18 2 4 4 4 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 12 13 13 14 15 15 7 8 21 8 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 11 28 29 28 29 29 10 30 31 30 31 31 5 32 33 32 33 33 4 34 35 34 35 35 3 5 5 16 17 17 18 36 36 19 37 37 20 38 38 20 39 39 18 19 19 103.9883 118.6476 120.1736 112.5415 122.1508 116.016 121.6568 110.2352 115.096 105.1706 110.7208 107.6293 107.5515 111.4082 109.3825 109.0835 108.9534 110.8741 107.0306 110.8587 110.2038 109.4948 110.3397 109.1864 106.658 111.4204 109.7322 109.217 110.4798 109.1781 106.6886 111.6257 109.3551 109.5217 109.1601 110.3889 106.6574 110.9189 110.2234 109.2922 110.2209 109.2617 106.8267 114.0288 110.7549 108.6571 105.8971 108.0099 109.3774 112.2417 104.8454 103.6199 112.4731 112.1029 110.991 115.3984 119.1247 125.4769 119.3716 120.8373 119.7007 120.4933 120.1274 119.3595 120.253 119.8228 119.9178 118.7292 120.6448 120.6209 119.037 120.517 120.446 119.1473 119.0684 121.7841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D108 D109 D110 D111 D112 D113 D114 14 14 14 13 13 12 12 12 13 13 13 6 6 6 13 13 13 6 6 6 12 12 12 14 14 14 15 15 15 12 12 15 15 12 12 14 14 4 4 4 8 8 8 21 21 21 4 4 4 7 7 7 21 21 21 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 5 5 17 17 5 5 16 16 15 15 36 36 15 15 37 37 16 16 38 38 17 17 39 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 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 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 13 13 13 14 14 6 6 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 15 15 15 15 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 34 35 3 5 7 8 21 7 8 21 5 32 33 5 32 33 2 34 35 2 34 35 4 32 33 4 32 33 2 3 2 3 16 17 16 17 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 11 28 29 11 28 29 11 28 29 10 30 31 10 30 31 10 30 31 9 30 31 9 30 31 9 30 31 18 36 18 36 19 37 19 37 20 38 20 38 20 39 20 39 1 19 1 19 1 18 1 -15.6447 -138.0314 105.5109 175.2953 -4.7451 141.6307 -92.2803 25.8846 -72.9926 53.0964 171.2613 74.0671 -45.2515 -165.4137 -73.8041 166.8773 46.7151 -94.4351 23.5162 149.4185 52.8901 170.8414 -63.2563 50.2043 172.2365 -70.6761 -134.5496 -12.5173 104.5701 -10.5594 169.3959 174.4602 -5.5845 -51.6866 124.8467 123.5851 -59.8817 -175.7383 63.7468 -53.0127 55.7451 -64.7698 178.4706 -61.5464 177.9387 61.1792 178.4336 55.983 -61.0375 -55.7273 -178.178 64.8016 61.6119 -60.8388 -177.8592 -55.6307 -178.3142 65.0631 65.136 -57.5475 -174.1702 -177.3228 59.9937 -56.629 55.9694 -64.9259 178.5296 178.341 57.4457 -59.0988 -64.7423 174.3624 57.8179 55.0833 177.4377 -65.4457 177.3367 -60.3089 56.8077 -65.6334 56.7211 173.8377 -55.4959 -177.8518 65.0512 65.5131 -56.8428 -173.9399 -177.5582 60.0859 -57.0112 176.0723 -5.556 -0.5009 177.8708 -176.4144 4.5069 0.1076 -178.9712 0.4615 179.6367 -177.9226 1.2525 0.312 -179.7416 179.3898 -0.6638 179.8173 -0.0326 0.642 -179.2079 179.797 -0.353 -0.1494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7568999999998 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4.472768 4.565366 2.276845 4.535046 3.708409 3.629277 4.486225 5.783483 4.709872 4.654350 5.713788 6.433216 6.119004 0.000000 7.338292 3.254312 4.453537 2.082873 2.148088 3.439798 4.441964 4.404718 5.811484 5.779424 6.430555 1.107589 2.542145 2.912435 3.126645 3.300291 4.431911 4.668100 5.526474 5.600927 3.549865 4.740293 4.283055 4.236912 4.704695 6.587579 5.912562 5.877844 6.541867 7.436168 6.709941 1.801974 0.000000 9.862340 2.515026 5.298680 2.112213 3.998212 2.661171 2.887446 3.008822 4.222684 4.306095 4.459020 3.357940 1.098457 3.813464 5.367546 6.270992 6.063932 7.595728 7.421782 8.074771 3.711382 2.283768 3.342450 3.529251 2.444149 4.752719 4.980441 5.053265 4.882382 5.560509 4.156022 4.198243 3.608784 0.000000 9.480116 2.498363 5.118864 2.109606 3.581922 3.427098 3.890291 4.192394 5.409611 5.629211 5.929500 2.712724 1.100840 3.555878 4.960859 5.532224 6.008900 6.926795 7.311063 7.684736 4.176753 3.594201 3.896019 4.411602 3.933315 5.959836 5.939527 6.147216 6.301507 7.029071 5.814603 3.642136 2.389928 1.812401 0.000000 4.963937 5.122806 4.555223 4.311489 2.695873 5.160083 6.421304 5.864564 7.459117 6.981332 7.960176 2.869010 5.088943 3.763759 2.181818 1.095178 3.443918 2.171506 3.923626 3.417894 4.722198 7.011352 6.283054 5.295943 6.484361 8.377994 7.205648 6.685826 7.643086 8.792684 8.499650 2.606278 2.766877 6.138379 5.114900 0.000000 4.967096 4.523235 3.060589 4.475847 2.720357 4.291717 5.788526 3.716364 6.213127 4.346861 5.831244 3.939132 5.181092 2.998484 2.178404 3.440008 1.093281 3.928584 2.172064 3.423488 3.993321 6.318978 6.369406 2.670222 4.410627 7.316901 6.073732 4.040593 4.453063 6.441098 6.362232 4.015350 4.806799 5.745669 5.984751 4.347131 0.000000 2.924665 7.332298 6.033359 6.416697 4.653105 6.881806 8.147180 7.434137 8.867068 8.211808 9.297114 5.053756 7.392191 5.707502 3.449801 2.183912 3.928800 1.093495 3.449946 2.177051 6.146624 8.923336 8.019539 6.755330 8.250187 9.823799 8.352660 7.620268 8.796523 9.930101 10.027506 4.455895 5.196122 8.377331 7.547817 2.507965 5.021993 0.000000 2.923778 6.924246 4.988985 6.535265 4.666485 6.267873 7.671477 5.897948 7.863741 6.143231 7.569094 5.733994 7.459887 5.229438 3.445052 3.922402 2.178732 3.448205 1.093604 2.179127 5.619155 8.401612 8.101233 4.977165 6.749750 8.952578 7.416165 5.463909 6.238326 7.939359 8.306082 5.410036 6.517982 8.099205 8.165602 5.017110 2.509819 4.348080 0.000000 0.3481900 0.1533823 0.1255421 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 248 248 249 249 249 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 70599 LenC2= 12526 LenP2D= 38636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.98D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 248 249 250 250 250 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1947.13055255835 -1947.19559937981 -0.065046821455 -1947.41388050736 -0.218281127549 -1947.38011138143 0.033769125924 -1947.44490434538 -0.064792963949 -1947.45505249803 -0.010148152651 -1947.45542372861 -0.000371230582 -1947.45550372490 -0.000079996284 -1947.45551092953 -0.000007204636 -1947.45557880446 -0.000067874928 -1947.45557895802 -0.000000153556 -1947.45557900245 -0.000000044431 -1947.45557928897 -0.000000286519 -1947.45557935407 -0.000000065107 -1947.45557935612 -0.000000002048 -1947.45557935623 -0.000000000105 -1947.45557935629 -0.000000000059 -1947.45557935627 0.000000000020 -1947.45557936 18 1.941288718950e+03 -8.478443487226e+03 2.646133523341e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.13098172e+00 1.60559727e+00 1.31871439e+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 37 38 39 17 16 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.033038306 0.030860201 -0.009874837 0.004893170 -0.039513597 -0.004669197 -0.035167798 -0.020458805 -0.025886473 0.005176586 0.006397860 0.019462116 0.001956075 0.027903486 0.007785644 -0.008582726 -0.004838999 -0.008829702 0.000698803 -0.003758649 0.001068484 -0.002473247 0.000776946 0.001402598 0.008364547 -0.001684254 -0.002699483 -0.001591512 0.009372374 -0.000481709 0.005399768 0.004871107 -0.001487356 -0.000063316 0.000057964 -0.006922110 0.019121735 0.015173572 -0.001485711 0.006054809 0.013748772 0.012379545 0.009143422 -0.012345648 0.005214822 0.003701050 -0.002652407 0.002043863 0.005889377 -0.003231913 -0.002994277 -0.004054793 0.002647146 0.006566447 0.001973292 0.000676756 -0.007784492 0.015864560 -0.015377455 0.005946639 0.001037972 0.000778142 -0.000692291 -0.002197607 0.001663496 0.001490852 0.002583947 0.002135137 0.001380883 0.003857621 0.003039505 -0.000028719 0.001579654 -0.002443921 0.000731548 0.000153904 -0.000402457 -0.000129544 -0.000703533 0.000478967 0.001941400 0.000769206 -0.001121151 0.001669439 -0.000398276 0.000254349 -0.000040944 0.000722393 0.000587078 0.000461855 -0.001341231 -0.001052839 -0.000768010 -0.001586867 -0.016876797 -0.002518013 0.004399143 -0.000913769 -0.001390511 -0.010408781 0.002098206 0.003238863 -0.000864016 0.003178930 0.003022464 0.000919688 -0.002111003 0.002641423 0.000721769 -0.000659346 0.000651926 -0.001846107 0.001359364 0.001114707 -0.000664376 0.001383652 -0.001532137 0.039513597 0.009413217 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1947.48762534604 -1947.48766119096 -0.000035844923 -1947.48766114046 0.000000050502 -1947.48766133564 -0.000000195174 -1947.48766136232 -0.000000026683 -1947.48766137383 -0.000000011511 -1947.48766137465 -0.000000000818 -1947.48766137470 -0.000000000055 -1947.48766137465 0.000000000058 -1947.48766137 9 1.940459970332e+03 -8.494844814541e+03 2.654756269446e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 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 O O O 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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 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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74383 1.22402 0.97459 1.01041 1.08826 0.92757 1.79320 1.79133 1.80299 0.22830 0.22835 0.22737 0.79921 0.77628 0.92557 0.79046 0.75194 0.96821 0.74113 1.22721 0.97943 1.00661 1.09019 0.84484 1.79251 1.80042 1.80032 0.21195 0.21083 0.21088 0.62139 0.72067 0.71977 0.41916 0.68374 0.65607 0.74105 1.22735 0.97767 1.00898 1.07039 0.88009 1.79636 1.80362 1.79574 0.21224 0.21088 0.21224 0.65995 0.75391 0.65281 0.55201 0.82035 0.55255 1.15922 0.83106 0.81859 0.70789 0.96576 0.92529 1.17361 0.09886 0.01242 0.35803 1.15921 0.83101 0.81718 0.72508 1.03386 1.03440 0.99926 0.21108 0.17291 0.09430 1.17441 0.81408 0.73185 0.57385 0.87827 0.80630 0.88701 0.02697 0.04568 0.06177 1.17430 0.81418 0.72356 0.62983 0.85905 0.88268 0.91487 0.08201 0.13571 0.20561 1.17429 0.81418 0.72290 0.63517 0.91951 0.88737 0.85520 0.20479 0.10713 0.08339 1.17430 0.81426 0.72265 0.62666 0.90989 0.87470 0.86936 0.18082 0.13431 0.08445 1.17430 0.81424 0.72173 0.63432 0.86343 0.87533 0.91508 0.08251 0.13632 0.18680 1.17430 0.81429 0.72308 0.62570 0.87300 0.92002 0.86098 0.11774 0.19433 0.08543 1.17439 0.81409 0.73939 0.67553 0.77929 0.99993 0.82258 0.06117 0.25142 0.11011 1.17441 0.81414 0.72514 0.79610 0.90081 0.84358 0.85190 0.23998 0.13138 0.21106 1.17463 0.81407 0.76976 0.69017 0.85561 0.78910 0.85017 0.22517 0.28264 0.21037 1.17438 0.81406 0.76151 0.33526 0.82358 0.82334 0.92150 -0.01811 -0.05020 -0.04145 1.17437 0.81406 0.75300 0.54081 0.83874 0.88334 0.89760 0.09883 0.16119 0.16893 1.17440 0.81402 0.75878 0.52044 0.85242 0.84900 0.90615 0.18969 0.05091 0.18440 1.17437 0.81410 0.75273 0.52744 0.85955 0.85776 0.90095 0.16698 0.03086 0.12001 1.17438 0.81409 0.75364 0.52752 0.83776 0.88987 0.89028 0.07461 0.15874 0.07813 1.17451 0.81400 0.75132 0.65008 0.80161 0.80418 0.92583 0.09701 0.05261 0.04240 0.51693 0.28990 0.51377 0.30014 0.51354 0.26998 0.51549 0.25643 0.51315 0.27649 0.51462 0.28078 0.51322 0.29207 0.51313 0.29285 0.51410 0.27779 0.51477 0.28041 0.51307 0.29400 0.51502 0.22809 0.51336 0.23052 0.51278 0.22041 0.51319 0.19961 0.51426 0.24390 0.51137 0.21959 0.51115 0.23144 0.51085 0.23101 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl S S N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.051892 0.262856 0.071826 -0.050720 -0.078297 -0.000194 -0.421795 -0.403935 -0.391392 -0.404058 -0.388849 -0.427901 -0.688517 -0.661692 0.456123 -0.330872 -0.300216 -0.204745 -0.199016 -0.113525 0.193169 0.186089 0.216486 0.228083 0.210359 0.204599 0.194710 0.194024 0.208104 0.204816 0.192927 0.256886 0.256122 0.266812 0.287207 0.241840 0.269035 0.257409 0.258135 0.00000 1.91855275e+00 6.83973018e-01 1.62196352e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8765 1.7385 4.1226 6.6180 -142.7309 -150.6095 -141.9129 -0.3551 -6.3776 -13.7741 2.3536 -5.5251 3.1715 -0.3551 -6.3776 -13.7741 95.8428 -31.1090 72.6891 46.1258 -36.9341 27.3730 -4.9087 7.2716 31.5006 16.1690 -7184.2096 -3423.2121 -1315.3301 762.0068 106.7448 689.1322 -386.7111 115.1444 -323.5464 -1799.3111 -1364.7909 -791.9129 -120.9823 80.3948 206.8186 0 -1947.4876614 6.571E-9 2.051E-5 1.7498402,-4.1077714,2.3579312,-0.2640061,-4.7416063,-10.2406903 C01 [X(C15H19Cl1N2S2)] 1.9185527 0.683973 1.6219635 @ -0.000010850 0.000001836 0.000011546 0.000004048 -0.000001557 -0.000030725 -0.000028824 0.000009474 -0.000027259 0.000048040 -0.000014353 -0.000036325 0.000014540 0.000091053 0.000077288 -0.000048198 -0.000026501 0.000009225 0.000000465 0.000004237 -0.000005897 0.000020096 0.000026448 0.000002644 -0.000007675 0.000004489 0.000028112 -0.000018373 -0.000015509 0.000011395 0.000004447 0.000015280 0.000017666 -0.000026384 -0.000032002 -0.000030215 -0.000043599 0.000048595 -0.000014005 0.000052414 -0.000027566 -0.000032809 0.000001020 -0.000018425 -0.000001047 0.000008123 -0.000025020 -0.000017320 -0.000017307 0.000012410 -0.000020631 -0.000005763 0.000002823 -0.000010153 0.000016844 -0.000010018 -0.000004211 0.000000945 -0.000010172 0.000022588 0.000008179 0.000000756 -0.000001320 -0.000005382 -0.000007064 0.000001104 0.000003553 -0.000015279 0.000006381 0.000008342 0.000020967 -0.000004716 0.000002161 0.000009979 -0.000001198 0.000001397 -0.000006209 0.000012482 0.000001669 -0.000011045 0.000019103 0.000002466 0.000007371 0.000014556 0.000006312 0.000019752 0.000009981 0.000001214 0.000011423 0.000020339 0.000003206 0.000006076 0.000009182 -0.000010117 -0.000026720 -0.000009060 0.000005932 -0.000013165 -0.000006546 0.000005941 -0.000008994 -0.000011281 0.000008522 -0.000018321 -0.000020951 -0.000010188 -0.000011364 -0.000007007 0.000005217 0.000011522 0.000005018 -0.000003581 -0.000018051 0.000003731 0.000001148 0.000012844 0.000010333 307.7568999999998 AuxInfo=1/0/N:11,9,10,7,8,18,19,16,17,12,13,20,6,15,14,1,4,5,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,14.3,15.3,19.1/rA:39ClSS1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s4s5;s2s4;s2s3s5;s5;s15;s15;s16;s17;s1s18s19;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000211674 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H19ClN2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 307.7568999999998 0 1 AuxInfo=1/0/N:11,9,10,7,8,18,19,16,17,12,13,20,6,15,14,1,4,5,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,14.3,15.3,19.1/rA:39ClSS1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s4s5;s2s4;s2s3s5;s5;s15;s15;s16;s17;s1s18s19;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10077.inp" -scrdir="/scratch/" chk=000211674-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000211674 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 35 32 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000376 0.000097 0.095976 0.027188 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.998001e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1952.1409110927 262 592 262 86 86 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7568999999998 AuxInfo=1/0/N:11,9,10,7,8,18,19,16,17,12,13,20,6,15,14,1,4,5,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,14.3,15.3,19.1/rA:39ClSS1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s4s5;s2s4;s2s3s5;s5;s15;s15;s16;s17;s1s18s19;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.734339 0.000000 6.839543 2.993966 0.000000 7.974839 2.865819 4.731422 0.000000 6.076722 2.789340 2.750928 2.495502 0.000000 7.971963 3.757621 5.320942 1.497293 3.229571 0.000000 9.290598 4.797669 6.769089 2.499604 4.703112 1.549570 0.000000 8.083417 3.590907 4.819985 2.575412 3.482643 1.554500 2.553855 0.000000 9.605786 6.011414 7.684880 3.875392 5.747202 2.558996 1.547966 2.988666 0.000000 8.439417 5.101752 6.040555 3.920683 4.797538 2.555552 2.979680 1.549055 2.548086 0.000000 9.692606 5.916346 7.351642 4.408580 5.894578 2.997128 2.556689 2.560925 1.546554 1.546815 0.000000 6.836454 3.121976 4.160144 1.444886 1.529664 2.530604 3.747464 3.442426 4.985001 4.755739 5.504712 0.000000 9.032694 1.998465 4.624639 1.432449 3.085332 2.539653 3.189744 3.113917 4.625792 4.572473 4.970719 2.393006 0.000000 6.948823 1.837535 1.703540 3.048519 1.386823 3.809827 5.224026 3.639231 6.288989 5.050282 6.191509 2.553611 3.024192 0.000000 4.631118 4.156731 3.141603 3.663406 1.447454 4.086323 5.583886 4.277859 6.403985 5.300631 6.526864 2.525335 4.484792 2.474964 0.000000 4.106335 5.164198 4.177953 4.405799 2.471793 4.989273 6.364235 5.478175 7.235850 6.466101 7.578444 3.036576 5.289565 3.572431 1.415776 0.000000 4.106833 4.840742 3.318937 4.505041 2.491448 4.511650 6.022293 4.299577 6.549394 5.008563 6.403994 3.657354 5.345546 3.139030 1.417362 2.449862 0.000000 2.792660 6.494553 5.123096 5.673478 3.771313 6.055164 7.402071 6.470583 8.091328 7.244397 8.402368 4.358598 6.649296 4.809470 2.456310 1.413520 2.835360 0.000000 2.795057 6.233163 4.437729 5.749053 3.778758 5.665727 7.109377 5.502337 7.482786 5.973734 7.356760 4.810783 6.690523 4.488263 2.450978 2.828839 1.409183 2.460925 0.000000 1.823220 6.923905 5.208936 6.223049 4.253756 6.324294 7.713695 6.459073 8.184770 7.010749 8.284872 5.072035 7.229720 5.154670 2.807902 2.426162 2.429948 1.406195 1.410459 0.000000 7.128934 4.493394 5.544995 2.084523 3.212027 1.110461 2.162537 2.165806 2.783982 2.777981 3.346132 2.542555 3.405185 4.113330 3.691844 4.451905 4.040736 5.351285 5.013644 5.573989 0.000000 10.146467 4.547797 6.880121 2.775270 5.094289 2.185218 1.110077 2.829040 2.178237 3.389694 2.832199 4.190014 2.931803 5.355677 6.165733 7.019039 6.647126 8.157840 7.838240 8.501731 3.084377 0.000000 9.404766 5.292360 7.303076 2.683171 4.982214 2.178264 1.105930 3.507376 2.199833 3.982671 3.520949 3.760791 3.468468 5.670973 5.816439 6.371070 6.429114 7.395919 7.447201 7.863445 2.489378 1.781706 0.000000 7.275580 3.299075 3.875368 2.819877 2.820014 2.196369 3.514642 1.105024 3.993508 2.193308 3.519345 3.247641 3.363691 2.894292 3.472081 4.787357 3.344249 5.736253 4.592517 5.633575 2.506763 3.836535 4.348408 0.000000 9.007217 3.189732 4.885131 2.847550 3.945943 2.189614 2.831322 1.108210 3.396990 2.180836 2.836495 3.909005 2.847992 3.753729 4.962493 6.193165 5.069127 7.287549 6.352988 7.333732 3.086574 2.654703 3.833282 1.775187 0.000000 10.629503 6.804785 8.686828 4.678577 6.738615 3.515301 2.185842 3.992054 1.106740 3.512243 2.194180 5.860650 5.285984 7.252887 7.448668 8.226501 7.645215 9.093086 8.570504 9.233024 3.793779 2.494409 2.537473 5.039673 4.221736 0.000000 8.967960 6.541468 7.898704 4.175888 5.789379 2.837146 2.181461 3.404493 1.109803 2.829324 2.179716 5.032909 5.185379 6.530400 6.214269 6.924479 6.294185 7.626805 7.059891 7.672313 2.605861 3.091895 2.509663 4.233198 4.081386 1.778194 0.000000 7.645459 5.677511 6.231972 4.218016 4.801697 2.832135 3.392753 2.184497 2.828262 1.110193 2.180001 4.794042 5.134419 5.289811 5.013063 6.076693 4.585814 6.678253 5.352496 6.343453 2.597032 4.072726 4.216894 2.509527 3.094922 3.840170 2.656887 0.000000 8.773619 5.389754 6.073199 4.745309 5.320086 3.512824 3.984747 2.184027 3.511462 1.106664 2.193192 5.527528 5.209311 5.348523 5.780018 7.046537 5.290795 7.776854 6.222297 7.398299 3.787185 4.216408 5.030759 2.520923 2.496579 4.359476 3.839519 1.778087 0.000000 10.076337 6.968037 8.215544 5.453298 6.814723 3.998922 3.516830 3.520349 2.190969 2.191168 1.106827 6.475747 6.073265 7.148414 7.306758 8.339491 7.035389 9.041109 7.850740 8.802920 4.162879 3.841691 4.364452 4.360252 3.844920 2.540180 2.498784 2.499670 2.537536 0.000000 10.532226 5.762337 7.479681 4.633240 6.255976 3.413984 2.839383 2.840330 2.181080 2.180914 1.109646 5.875481 4.875030 6.342258 7.067098 8.181237 7.011135 9.113067 8.074378 9.045849 4.040719 2.663574 3.851413 3.844760 2.665785 2.504937 3.093012 3.093172 2.504559 1.779731 0.000000 6.228619 4.187557 4.865043 2.103859 2.115090 2.719979 3.848325 3.792935 4.901187 4.851940 5.566409 1.100643 3.338500 3.400391 2.491070 2.697986 3.549074 3.830712 4.472768 4.565367 2.276845 4.535045 3.708409 3.629278 4.486225 5.783483 4.709873 4.654350 5.713788 6.433216 6.119004 0.000000 7.338292 3.254313 4.453538 2.082873 2.148088 3.439798 4.441964 4.404718 5.811484 5.779423 6.430555 1.107589 2.542145 2.912436 3.126646 3.300291 4.431910 4.668100 5.526475 5.600928 3.549865 4.740293 4.283054 4.236912 4.704695 6.587578 5.912562 5.877844 6.541867 7.436168 6.709941 1.801973 0.000000 9.862340 2.515027 5.298680 2.112214 3.998213 2.661171 2.887447 3.008823 4.222685 4.306095 4.459021 3.357941 1.098458 3.813465 5.367547 6.270992 6.063932 7.595729 7.421783 8.074772 3.711382 2.283768 3.342450 3.529251 2.444150 4.752719 4.980442 5.053266 4.882382 5.560509 4.156022 4.198243 3.608784 0.000000 9.480116 2.498362 5.118863 2.109606 3.581922 3.427099 3.890291 4.192394 5.409611 5.629210 5.929501 2.712724 1.100839 3.555878 4.960859 5.532224 6.008900 6.926795 7.311063 7.684737 4.176753 3.594201 3.896019 4.411601 3.933315 5.959836 5.939527 6.147216 6.301507 7.029071 5.814603 3.642135 2.389928 1.812401 0.000000 4.963936 5.122806 4.555222 4.311488 2.695872 5.160083 6.421304 5.864564 7.459117 6.981331 7.960176 2.869010 5.088943 3.763758 2.181818 1.095178 3.443916 2.171506 3.923625 3.417894 4.722198 7.011352 6.283053 5.295942 6.484361 8.377994 7.205648 6.685826 7.643086 8.792684 8.499650 2.606278 2.766877 6.138379 5.114900 0.000000 4.967096 4.523235 3.060588 4.475847 2.720357 4.291717 5.788526 3.716364 6.213127 4.346860 5.831243 3.939132 5.181091 2.998483 2.178404 3.440008 1.093282 3.928584 2.172065 3.423489 3.993321 6.318978 6.369406 2.670222 4.410627 7.316902 6.073732 4.040593 4.453063 6.441098 6.362232 4.015350 4.806799 5.745669 5.984751 4.347130 0.000000 2.924665 7.332298 6.033358 6.416696 4.653105 6.881806 8.147180 7.434137 8.867068 8.211807 9.297114 5.053756 7.392191 5.707502 3.449800 2.183912 3.928800 1.093494 3.449946 2.177051 6.146624 8.923335 8.019538 6.755330 8.250187 9.823799 8.352660 7.620268 8.796523 9.930101 10.027506 4.455895 5.196122 8.377331 7.547817 2.507965 5.021993 0.000000 2.923778 6.924246 4.988984 6.535264 4.666485 6.267873 7.671477 5.897947 7.863741 6.143231 7.569093 5.733994 7.459886 5.229437 3.445051 3.922402 2.178732 3.448206 1.093604 2.179127 5.619155 8.401611 8.101232 4.977165 6.749750 8.952578 7.416164 5.463909 6.238327 7.939359 8.306082 5.410037 6.517982 8.099205 8.165602 5.017109 2.509819 4.348080 0.000000 C15H19ClN2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7568999999998 AuxInfo=1/0/N:11,9,10,7,8,18,19,16,17,12,13,20,6,15,14,1,4,5,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,14.3,15.3,19.1/rA:39ClSS1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s4s5;s2s4;s2s3s5;s5;s15;s15;s16;s17;s1s18s19;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3481900 0.1533823 0.1255421 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 70599 LenC2= 12526 LenP2D= 38636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.98D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 250 250 250 250 250 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1947.17365319742 -1947.20302594518 -0.029372747759 -1947.39750638049 -0.194480435317 -1947.34086610843 0.056640272061 -1947.47041809252 -0.129551984084 -1947.48446802004 -0.014049927521 -1947.48662463392 -0.002156613877 -1947.48686597703 -0.000241343116 -1947.48690347346 -0.000037496427 -1947.48690841884 -0.000004945386 -1947.48746483705 -0.000556418201 -1947.48746553952 -0.000000702471 -1947.48746508286 0.000000456652 -1947.48746580988 -0.000000727016 -1947.48746586438 -0.000000054497 -1947.48746586647 -0.000000002093 -1947.48746586680 -0.000000000332 -1947.48746586679 0.000000000007 -1947.48746586674 0.000000000050 -1947.48746587 19 1.940460693283e+03 -8.494845434109e+03 2.654756363867e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845559. IVT= 228136 IEndB= 228136 NGot= 939524096 MDV= 345774130 LenX= 345774130 LenY= 345705045 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= 34453 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602629025. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 5.35D+02 8.65D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 1.79D+02 3.36D+00. 117 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 1.55D+00 1.53D-01. 117 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 1.20D-03 4.44D-03. 77 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 2.43D-07 3.33D-05. 8 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 2.77D-11 3.23D-07. 3 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 3.78D-15 7.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 556 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.574 -25.220 197.792 -14.528 -10.202 186.289 501.594 -61.793 354.182 -57.923 -53.457 401.718 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4053.500S 2017-11-19T09:55:58.000+01:00 -100.70810 -88.09245 -88.03466 -14.06037 -14.03280 -10.00144 -9.98971 -9.97609 -9.96902 -9.96837 -9.94996 -9.93221 -9.93154 -9.93021 -9.92919 -9.90399 -9.90214 -9.90031 -9.89986 -9.89856 -9.18711 -7.69310 -7.63661 -7.01288 -6.99915 -6.99878 -5.71622 -5.71093 -5.70338 -5.66019 -5.65287 -5.64763 -0.91765 -0.86959 -0.81658 -0.77027 -0.76044 -0.73582 -0.70314 -0.69158 -0.68496 -0.67879 -0.65135 -0.63959 -0.59410 -0.57868 -0.57139 -0.55770 -0.54325 -0.51479 -0.50660 -0.48542 -0.46758 -0.45649 -0.44142 -0.43680 -0.42406 -0.41847 -0.41378 -0.40270 -0.39974 -0.39819 -0.38735 -0.37050 -0.36531 -0.35893 -0.35220 -0.34979 -0.34261 -0.34013 -0.32452 -0.32289 -0.31456 -0.31018 -0.30346 -0.29803 -0.28712 -0.27893 -0.27394 -0.27307 -0.25053 -0.24035 -0.21579 -0.20055 -0.18834 -0.17466 -0.07348 -0.06013 -0.04509 -0.02010 -0.01811 0.00212 0.05141 0.06020 0.06951 0.07675 0.08051 0.08199 0.08951 0.09267 0.10123 0.10768 0.11311 0.11536 0.12337 0.13102 0.13666 0.13790 0.14562 0.15168 0.15925 0.16366 0.16510 0.17320 0.17929 0.18650 0.18910 0.19264 0.19755 0.20275 0.20865 0.21402 0.21909 0.22507 0.22624 0.23584 0.24105 0.25791 0.26835 0.26984 0.27847 0.28534 0.28855 0.29048 0.29889 0.30914 0.32129 0.32444 0.33034 0.33207 0.33624 0.34484 0.34695 0.35501 0.36282 0.36884 0.37064 0.37652 0.38212 0.38513 0.39278 0.40002 0.41106 0.41556 0.42239 0.42807 0.43127 0.44064 0.44724 0.45379 0.46109 0.47984 0.48190 0.49026 0.49610 0.50026 0.50602 0.52485 0.53420 0.54140 0.55801 0.58504 0.59547 0.59910 0.61516 0.62949 0.63283 0.64176 0.65422 0.66875 0.67912 0.69205 0.70264 0.70759 0.73693 0.74086 0.74896 0.77213 0.78996 0.80650 0.83484 0.85610 0.86134 0.86684 0.88845 0.90439 0.91083 0.92766 0.93456 0.94758 0.95795 0.96597 0.99743 1.00865 1.01872 1.02776 1.02891 1.05321 1.06994 1.08831 1.10199 1.10791 1.11491 1.12354 1.15292 1.16288 1.17789 1.18665 1.19941 1.21751 1.24559 1.29634 1.31198 1.35213 1.37599 1.42100 1.44335 1.46224 1.50465 1.54126 5.12856 5.14805 5.15626 5.19931 5.20709 5.22736 5.87015 5.90125 5.90498 7.36670 7.48945 8.79841 22.26773 22.43168 22.44273 22.49990 22.52565 22.55339 22.56600 22.59421 22.59844 22.61286 22.65989 22.66608 22.67537 22.68627 22.75562 31.50760 31.52208 191.59301 191.74901 217.69962 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl S S N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.051917 0.262744 0.071988 -0.050670 -0.078290 0.000040 -0.421983 -0.403674 -0.391301 -0.404243 -0.388711 -0.427734 -0.688356 -0.661941 0.456153 -0.330875 -0.300176 -0.204710 -0.199071 -0.113488 0.193086 0.186054 0.216485 0.228059 0.210264 0.204602 0.194663 0.194002 0.208104 0.204816 0.192853 0.256841 0.256119 0.266738 0.287172 0.241817 0.268992 0.257383 0.258166 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 Cl S S N N C C C C C C C C C C C C C C C -0.051917 0.262744 0.071988 -0.050670 -0.078290 0.193127 -0.019443 0.034648 0.007963 -0.002136 0.008958 0.085226 -0.134446 -0.661941 0.456153 -0.089058 -0.031185 0.052672 0.059094 -0.113488 0.00000 -1.46732652e+00 -1.63385820e+00 1.39922735e+00 2.83573900e+02 -2.52204421e+01 1.97792121e+02 -1.45280538e+01 -1.02017177e+01 1.86289363e+02 -22.4856 -4.5801 -0.0011 0.0009 0.0010 7.6742 16.1556 28.2620 34.4661 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6494 28.1815 33.9232 45.7231 58.6838 85.5374 101.6240 119.8534 159.9505 191.6056 210.8188 224.2065 257.4522 263.0098 284.8828 305.4406 328.5502 350.4143 378.0626 402.1167 405.7689 410.9916 427.6813 444.3129 467.1590 489.3713 505.2784 525.0750 535.9384 564.9086 614.8998 623.0230 673.5370 707.6797 772.7496 779.4893 781.8390 816.6920 821.5889 834.5998 870.0308 876.1191 888.1412 891.9356 914.3735 918.0099 938.9885 957.0941 972.1757 996.1101 1000.5498 1042.0853 1045.2580 1052.5938 1070.6362 1072.2557 1087.1957 1107.4959 1109.1868 1128.0807 1167.9584 1178.9010 1189.8733 1196.7847 1234.8273 1249.7842 1256.5255 1260.0955 1271.4173 1287.1141 1297.5325 1301.9874 1326.8576 1331.3447 1334.7544 1341.7201 1344.4765 1357.1830 1364.2259 1391.0210 1395.6983 1404.2270 1446.1373 1454.2182 1461.0834 1463.2704 1464.4036 1469.9338 1474.6825 1477.5130 1582.7737 1594.8740 2964.0889 2966.4756 2969.2170 2971.2708 2975.3422 2987.0770 2988.4054 3033.2784 3034.0692 3040.9837 3041.2075 3046.3091 3056.4780 3093.4791 3135.0592 3146.0748 3160.5016 3173.5319 3180.1211 5.7125 3.9016 3.5346 6.4100 7.8974 7.5930 3.3851 5.5706 7.9330 5.0706 2.1946 3.2922 4.3214 3.5567 8.7343 3.0905 2.7823 5.6754 3.0009 5.6411 5.0950 2.9642 4.3673 2.5653 5.9092 2.1617 2.4758 3.9147 8.4392 3.2220 6.0287 7.0395 6.9993 3.8545 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