Gaussian 09 GINC-KIMIK2026 CBGUSER 000246322 EM64L-G09RevD.01 30-Jan-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 369.16109999999975 0 1 AuxInfo=1/0/N:24,18,20,22,9,10,19,13,16,17,12,23,21,11,15,14,2,1,8,7,6,5,4,3/E:(5,6)/CRV:3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,22.1/rA:39ClClSOO1NN2N2CCC3C3C3C3C3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6s9;s6s7;s11;s8s12;s3s7s8;s4s5s12;s3;s16;s4;s17;s17;s1s19;s20;s2s21s22;s18;s9;s9;s10;s10;s13;s16;s16;s18;s18;s19;s20;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3026.inp" -scrdir="/scratch/" chk=000246322.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 000246322 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 35 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 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 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 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 4 4 5 6 6 6 7 7 8 8 9 9 9 10 10 11 12 12 13 16 16 16 17 17 18 18 18 19 19 20 20 21 22 22 24 24 24 21 23 14 16 15 18 15 9 10 11 11 14 13 14 10 25 26 27 28 12 13 15 29 17 30 31 19 20 24 32 33 21 34 22 35 23 23 36 37 38 39 1.7143 1.7128 1.7496 1.8223 1.3777 1.4648 1.2121 1.4893 1.4883 1.4039 1.383 1.3565 1.3493 1.375 1.5186 1.096 1.0935 1.0958 1.0974 1.4232 1.4172 1.4678 1.103 1.4905 1.1092 1.1112 1.4044 1.4064 1.5137 1.1047 1.1057 1.3961 1.0916 1.396 1.0913 1.4001 1.3983 1.0916 1.1005 1.0975 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 9 10 11 13 6 6 10 10 25 6 6 9 9 27 6 6 7 11 11 13 8 8 12 3 3 7 4 4 5 3 3 3 17 17 30 16 16 19 4 4 4 24 24 32 17 17 21 17 17 22 1 1 19 20 20 23 2 2 21 18 18 18 37 37 38 3 4 6 6 7 8 9 9 9 9 9 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 16 18 11 11 14 14 25 26 25 26 26 27 28 27 28 28 7 12 12 13 15 15 12 29 29 7 8 8 5 12 12 17 30 31 30 31 31 19 20 20 24 32 33 32 33 33 21 34 34 22 35 35 19 23 23 23 36 36 21 22 22 37 38 39 38 39 39 103.2722 117.8447 124.543 125.6232 117.1568 116.2685 115.1002 120.3261 120.6965 120.7481 111.4276 120.4485 114.8967 121.5152 121.0608 110.6604 116.439 122.7078 120.2482 117.4214 122.7512 119.8267 122.5479 117.146 120.3054 119.225 114.5959 126.1783 121.5821 109.4026 128.9984 104.0978 110.6232 110.7322 113.313 113.0395 105.1673 119.9875 120.1708 119.8416 109.8105 108.5432 100.5638 112.7714 113.4225 110.9553 119.372 120.6808 119.9468 120.528 119.9535 119.518 119.5268 119.8707 120.6025 119.4454 120.5045 120.05 120.053 119.7371 120.2098 111.2139 111.7084 111.4157 107.2222 107.3752 107.6797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 14 14 14 18 18 15 15 15 11 11 11 11 9 9 10 10 14 14 11 11 14 14 13 13 25 25 26 26 6 6 7 7 11 11 15 15 11 11 13 13 3 3 30 30 31 31 16 16 20 20 16 16 19 19 4 4 4 32 32 32 33 33 33 17 17 34 34 17 17 35 35 1 1 19 19 20 20 36 36 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 14 14 16 16 16 15 15 18 18 18 9 9 10 10 11 11 11 11 11 11 14 14 13 13 14 14 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 24 24 24 24 24 24 24 24 24 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 7 8 17 30 31 5 12 24 32 33 25 26 27 28 7 12 7 12 6 12 3 8 12 29 3 7 27 28 27 28 13 15 13 15 8 29 8 29 4 5 4 5 19 20 19 20 19 20 21 34 21 34 22 35 22 35 37 38 39 37 38 39 37 38 39 1 23 1 23 23 36 23 36 2 22 2 22 2 21 2 21 -2.1362 178.1811 -175.2234 62.7376 -53.4529 -1.4275 177.2078 -78.5163 45.1782 161.6836 132.3872 -5.4629 2.8863 -133.5016 -46.671 142.2398 -123.7641 65.1468 -167.0938 4.2284 179.2602 -1.0972 0.141 -179.5731 178.5434 -1.1135 -148.0831 0.3974 -0.1402 148.3402 165.6806 -14.6241 -5.0802 174.6151 2.8532 -177.4415 -176.8514 2.8539 154.027 -27.4689 -26.2848 152.2194 -92.7217 87.316 27.5214 -152.4409 147.0505 -32.9118 -179.6639 0.5738 0.2986 -179.4638 179.7484 -0.521 -0.214 179.5166 68.5999 -51.1606 -171.6426 -52.5858 -172.3462 67.1718 -179.7823 60.4572 -60.0247 179.817 -0.1595 -0.4189 179.6046 -0.0136 179.9158 -179.7453 0.1841 -0.0424 179.9555 179.934 -0.0681 -179.8474 0.1546 0.2228 -179.7751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 234 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= 17391 NPrTT= 86451 LenC2= 12799 LenP2D= 38572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 6.19D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.00317 0.00457 0.00652 0.00875 0.01072 0.01199 0.01559 0.01568 0.01747 0.01916 0.01952 0.02009 0.02031 0.02071 0.02085 0.02100 0.02105 0.02113 0.02120 0.02125 0.02129 0.02220 0.02269 0.02757 0.03306 0.03784 0.04662 0.05104 0.05178 0.05624 0.05679 0.05835 0.06286 0.06532 0.06723 0.10233 0.10919 0.11633 0.11705 0.12267 0.13780 0.14042 0.15610 0.15820 0.16000 0.16002 0.16004 0.16032 0.16061 0.16086 0.17243 0.20233 0.21271 0.22350 0.22992 0.23382 0.23746 0.24306 0.24601 0.24645 0.24986 0.24999 0.25003 0.25006 0.25093 0.25378 0.25541 0.26559 0.26937 0.27967 0.30229 0.30978 0.31689 0.32215 0.32493 0.32631 0.32704 0.33114 0.33276 0.33438 0.33751 0.33941 0.33974 0.34071 0.34085 0.34128 0.34215 0.34334 0.34414 0.34633 0.34672 0.34813 0.36636 0.36893 0.37344 0.41714 0.42053 0.42194 0.43935 0.45311 0.45940 0.46104 0.46972 0.47940 0.48886 0.50193 0.52536 0.54149 0.56778 0.96031 RFO step: Lambda=-1.77819171D-07. 1 2 3 0.00176271 0.00000220 0.00000000 0.00000111 0.00000034 0.00000034 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.42385 3.42049 3.43025 3.62202 2.65369 2.82261 2.38084 2.78389 2.78200 2.59415 2.60612 2.55565 2.56679 2.59500 2.91327 2.06865 2.07179 2.07057 2.06451 2.72983 2.68880 2.79513 2.06499 2.85020 2.07901 2.07914 2.67734 2.68147 2.89400 2.08629 2.08209 2.66285 2.06848 2.66353 2.06957 2.66596 2.66657 2.06690 2.08395 2.08564 2.08996 1.74622 2.03084 2.25634 2.34394 2.05352 2.00299 2.02256 2.04431 2.08310 2.06908 2.01422 2.05047 2.02000 2.05912 2.10021 2.00730 2.01781 2.16411 2.09940 2.02250 2.15227 2.10811 2.16919 2.03451 2.07949 2.08181 1.98279 2.21857 2.13414 1.94077 2.20822 1.90685 1.86113 1.85183 1.97016 1.97119 1.89578 2.09969 2.11067 2.07283 1.93577 1.89499 1.80553 1.94313 1.95511 1.92398 2.10296 2.10092 2.07931 2.10795 2.09084 2.08439 2.06855 2.11553 2.09911 2.09277 2.10892 2.08150 2.11939 2.07306 2.09073 1.93470 1.93620 1.91327 1.90244 1.88784 1.88814 -0.02022 3.12739 -3.04913 1.09967 -0.91906 -0.01508 3.13696 -1.50292 0.63741 2.68119 2.15366 -0.31896 0.21427 -2.25090 -0.61005 2.59729 -2.16294 1.04441 -3.06348 0.01499 3.12478 -0.02372 0.00198 3.13990 -3.13309 0.01508 -2.60580 0.01114 0.01283 2.62977 3.07244 -0.04313 -0.00048 -3.11606 -0.00839 3.13696 3.10790 -0.02994 3.09710 -0.03349 -0.01724 3.13535 -1.63935 1.50250 0.42818 -2.71316 2.58730 -0.55404 -3.13457 0.00911 0.00677 -3.13273 3.13544 -0.00924 -0.00590 3.13261 1.15143 -0.96476 -3.04891 -0.96074 -3.07693 1.12210 -3.12410 1.04289 -1.04126 3.13704 -0.00271 -0.00663 3.13682 0.00094 -3.13910 -3.13758 0.00556 -0.00226 3.14113 3.13743 -0.00237 -3.13661 0.00324 0.00346 -3.13988 -0.00008 -0.00008 -0.00006 0.00008 -0.00005 0.00000 -0.00007 0.00001 0.00000 -0.00002 0.00001 0.00005 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00005 0.00004 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00005 0.00003 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00006 -0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00002 -0.00009 0.00007 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00003 -0.00003 0.00001 0.00000 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00009 -0.00001 -0.00005 -0.00013 -0.00002 -0.00010 -0.00008 -0.00021 -0.00017 0.00008 -0.00008 0.00004 -0.00001 0.00009 0.00000 -0.00002 -0.00002 -0.00002 0.00014 0.00000 -0.00012 -0.00001 0.00000 0.00001 0.00002 0.00004 -0.00005 -0.00005 -0.00001 -0.00002 0.00003 -0.00004 0.00002 0.00001 -0.00005 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00013 0.00020 0.00012 0.00093 0.00005 -0.00001 -0.00001 -0.00007 0.00004 0.00003 0.00002 -0.00018 0.00003 -0.00012 0.00010 0.00009 -0.00013 0.00022 -0.00008 -0.00001 -0.00015 0.00016 0.00002 -0.00006 0.00003 -0.00004 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00016 -0.00002 0.00012 0.00012 0.00010 -0.00017 0.00002 -0.00005 0.00003 -0.00004 -0.00001 -0.00013 0.00003 0.00005 0.00009 -0.00010 -0.00002 0.00012 0.00007 -0.00010 0.00003 -0.00009 0.00003 0.00006 -0.00010 -0.00002 0.00012 0.00004 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0.00012 0.00017 -0.00017 0.00003 -0.00005 0.00002 -0.00001 -0.00006 -0.00004 0.00000 0.00008 0.00003 -0.00004 -0.00005 0.00009 0.00004 -0.00010 0.00007 -0.00006 0.00004 0.00002 -0.00003 -0.00005 0.00008 0.00006 -0.00006 0.00000 -0.00003 0.00003 0.00025 -0.00012 -0.00012 -0.00002 -0.00004 0.00010 0.00096 0.00093 0.00108 -0.00003 -0.00015 0.00075 0.00070 0.00068 -0.00262 -0.00313 0.00166 0.00124 0.00183 0.00195 -0.00102 -0.00090 0.00049 0.00038 -0.00036 -0.00053 0.00033 -0.00013 0.00002 0.00018 0.00030 -0.00014 -0.00008 -0.00052 -0.00007 -0.00039 0.00006 -0.00026 -0.00043 0.00004 -0.00014 0.00033 -0.00110 -0.00124 -0.00143 -0.00156 -0.00115 -0.00118 -0.00119 -0.00122 -0.00119 -0.00122 -0.00003 -0.00003 0.00000 0.00001 0.00003 0.00001 0.00000 -0.00002 -0.00030 -0.00015 -0.00031 -0.00022 -0.00006 -0.00022 -0.00031 -0.00016 -0.00032 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00003 3.42364 3.42028 3.43014 3.62209 2.65350 2.82259 2.38074 2.78368 2.78162 2.59377 2.60625 2.55561 2.56682 2.59500 2.91341 2.06866 2.07177 2.07058 2.06453 2.72995 2.68870 2.79511 2.06500 2.85017 2.07903 2.07917 2.67735 2.68144 2.89393 2.08630 2.08208 2.66292 2.06844 2.66354 2.06958 2.66598 2.66664 2.06687 2.08399 2.08565 2.08994 1.74624 2.03098 2.25725 2.34602 2.05351 2.00294 2.02278 2.04440 2.08309 2.06887 2.01425 2.05045 2.02031 2.05890 2.10022 2.00730 2.01771 2.16429 2.09930 2.02255 2.15192 2.10843 2.16922 2.03444 2.07952 2.08172 1.98280 2.21864 2.13415 1.94084 2.20815 1.90666 1.86115 1.85189 1.97028 1.97135 1.89562 2.09972 2.11062 2.07285 1.93575 1.89493 1.80548 1.94313 1.95519 1.92400 2.10292 2.10088 2.07939 2.10799 2.09074 2.08445 2.06849 2.11557 2.09912 2.09274 2.10887 2.08158 2.11946 2.07300 2.09073 1.93467 1.93623 1.91353 1.90232 1.88772 1.88812 -0.02026 3.12749 -3.04817 1.10059 -0.91798 -0.01511 3.13681 -1.50217 0.63812 2.68188 2.15104 -0.32209 0.21592 -2.24966 -0.60822 2.59925 -2.16396 1.04351 -3.06299 0.01536 3.12442 -0.02425 0.00230 3.13977 -3.13307 0.01526 -2.60551 0.01101 0.01274 2.62925 3.07237 -0.04352 -0.00042 -3.11631 -0.00882 3.13700 3.10776 -0.02960 3.09600 -0.03473 -0.01867 3.13378 -1.64050 1.50132 0.42700 -2.71438 2.58611 -0.55526 -3.13461 0.00909 0.00677 -3.13272 3.13548 -0.00922 -0.00590 3.13259 1.15113 -0.96491 -3.04922 -0.96096 -3.07700 1.12188 -3.12441 1.04273 -1.04157 3.13704 -0.00270 -0.00662 3.13682 0.00093 -3.13913 -3.13757 0.00556 -0.00226 3.14111 3.13744 -0.00237 -3.13661 0.00325 0.00347 -3.13985 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000020 0.006631 0.001763 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.564199e-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 3 3 4 4 5 6 6 6 7 7 8 8 9 9 9 10 10 11 12 12 13 16 16 16 17 17 18 18 18 19 19 20 20 21 22 22 24 24 24 21 23 14 16 15 18 15 9 10 11 11 14 13 14 10 25 26 27 28 12 13 15 29 17 30 31 19 20 24 32 33 21 34 22 35 23 23 36 37 38 39 1.8118 1.81 1.8152 1.9167 1.4043 1.4937 1.2599 1.4732 1.4722 1.3728 1.3791 1.3524 1.3583 1.3732 1.5416 1.0947 1.0963 1.0957 1.0925 1.4446 1.4229 1.4791 1.0927 1.5083 1.1002 1.1002 1.4168 1.419 1.5314 1.104 1.1018 1.4091 1.0946 1.4095 1.0952 1.4108 1.4111 1.0938 1.1028 1.1037 1.106 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 14 15 9 10 11 13 6 6 10 10 25 6 6 9 9 27 6 6 7 11 11 13 8 8 12 3 3 7 4 4 5 3 3 3 17 17 30 16 16 19 4 4 4 24 24 32 17 17 21 17 17 22 1 1 19 20 20 23 2 2 21 18 18 18 37 37 38 3 4 6 6 7 8 9 9 9 9 9 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 16 18 11 11 14 14 25 26 25 26 26 27 28 27 28 28 7 12 12 13 15 15 12 29 29 7 8 8 5 12 12 17 30 31 30 31 31 19 20 20 24 32 33 32 33 33 21 34 34 22 35 35 19 23 23 23 36 36 21 22 22 37 38 39 38 39 39 100.0512 116.3584 129.2787 134.2981 117.6583 114.7628 115.884 117.1304 119.3529 118.5495 115.4061 117.4832 115.7376 117.9788 120.3332 115.01 115.6117 123.9943 120.2867 115.8808 123.3162 120.786 124.2853 116.5686 119.1458 119.2788 113.6057 127.1145 122.2775 111.198 126.5214 109.2546 106.6349 106.1022 112.8819 112.9407 108.6204 120.3032 120.9324 118.7643 110.9112 108.5751 103.4491 111.3329 112.0196 110.2357 120.4905 120.374 119.1354 120.7769 119.7964 119.4265 118.5192 121.2108 120.2699 119.9069 120.832 119.261 121.4323 118.7773 119.7903 110.8501 110.9362 109.6225 109.0018 108.1653 108.1823 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 14 14 14 18 18 15 15 15 11 11 11 11 9 9 10 10 14 14 11 11 14 14 13 13 25 25 26 26 6 6 7 7 11 11 15 15 11 11 13 13 3 3 30 30 31 31 16 16 20 20 16 16 19 19 4 4 4 32 32 32 33 33 33 17 17 34 34 17 17 35 35 1 1 19 19 20 20 36 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 14 14 16 16 16 15 15 18 18 18 9 9 10 10 11 11 11 11 11 11 14 14 13 13 14 14 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 24 24 24 24 24 24 24 24 24 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 7 8 17 30 31 5 12 24 32 33 25 26 27 28 7 12 7 12 6 12 3 8 12 29 3 7 27 28 27 28 13 15 13 15 8 29 8 29 4 5 4 5 19 20 19 20 19 20 21 34 21 34 22 35 22 35 37 38 39 37 38 39 37 38 39 1 23 1 23 23 36 23 36 2 22 2 22 2 21 2 -1.1583 179.1862 -174.7023 63.0062 -52.6584 -0.8642 179.7346 -86.1107 36.5212 153.621 123.3956 -18.2748 12.2765 -128.9672 -34.9535 148.8139 -123.9271 59.8403 -175.5244 0.8586 179.0368 -1.359 0.1132 179.9029 -179.5128 0.864 -149.3016 0.6384 0.7349 150.6749 176.038 -2.4714 -0.0275 -178.5369 -0.4805 179.7348 178.0695 -1.7152 177.4509 -1.9191 -0.9879 179.6421 -93.9277 86.0868 24.5331 -155.4524 148.2414 -31.744 -179.5978 0.5221 0.3879 -179.4921 179.6476 -0.5292 -0.338 179.4852 65.972 -55.2769 -174.6898 -55.0464 -176.2953 64.2918 -178.9978 59.7534 -59.6595 179.7389 -0.155 -0.3796 179.7265 0.0536 -179.8574 -179.7703 0.3188 -0.1293 179.9734 179.7617 -0.1356 -179.7144 0.1857 0.198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 369.16109999999975 AuxInfo=1/0/N:24,18,20,22,9,10,19,13,16,17,12,23,21,11,15,14,2,1,8,7,6,5,4,3/E:(5,6)/CRV:3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,22.1/rA:39ClClSOO1NN2N2CCC3C3C3C3C3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6s9;s6s7;s11;s8s12;s3s7s8;s4s5s12;s3;s16;s4;s17;s17;s1s19;s20;s2s21s22;s18;s9;s9;s10;s10;s13;s16;s16;s18;s18;s19;s20;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.111649 0.000000 5.896035 6.688306 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7.417005 5.759454 6.754202 6.509189 4.212834 8.190778 1.508259 0.000000 13.916819 15.045383 8.105809 1.493662 2.753882 5.414227 6.205226 5.559703 6.720956 5.534700 5.023840 3.762459 4.208607 6.352418 2.462830 9.034174 10.489846 0.000000 2.776021 4.125489 3.636729 9.912407 9.666646 7.183294 5.312839 6.215207 6.855470 8.144920 6.655981 7.640286 7.363727 5.101445 9.075938 2.537433 1.416786 11.365840 0.000000 4.626267 4.098531 3.562344 9.708524 9.499221 7.049307 5.215591 6.069785 6.960718 8.261077 6.532012 7.486188 7.203321 4.983323 8.900048 2.547261 1.418971 11.149865 2.440406 0.000000 1.811826 2.815995 4.827120 11.261227 11.051640 8.541520 6.679053 7.472571 8.173058 9.505694 8.032117 9.005262 8.672081 6.412932 10.450610 3.834147 2.453336 12.724792 1.409122 2.814756 0.000000 4.123468 2.779676 4.773357 11.083174 10.906746 8.430837 6.603792 7.353350 8.263454 9.607082 7.931292 8.876212 8.537476 6.321040 10.299411 3.843648 2.459048 12.533163 2.822145 1.409482 2.441211 0.000000 2.814607 1.810046 5.302999 11.797985 11.617869 9.097019 7.235516 7.976300 8.802905 10.168337 8.595121 9.558784 9.198144 6.938525 11.006653 4.347364 2.839125 13.265221 2.445408 2.441540 1.410765 1.411089 0.000000 14.302718 15.726813 8.781404 2.491829 3.334637 5.989092 6.858683 6.275703 7.119090 5.809614 5.673205 4.493292 4.959085 7.042382 3.237455 9.678174 11.147171 1.531440 11.879725 11.953341 13.262077 13.329011 13.937198 0.000000 9.464086 10.474568 5.987740 6.548397 4.754662 2.185534 3.628395 5.961302 1.094682 2.286802 3.347294 4.646845 5.774200 4.974546 5.155088 5.026326 6.244494 7.443704 7.036734 6.915249 8.272075 8.170953 8.780589 7.945988 0.000000 8.447967 9.955450 5.120683 6.222215 4.763351 2.201186 2.913742 5.161001 1.096343 2.279065 2.861867 4.160071 5.105332 4.159860 4.901826 4.300551 5.590624 7.262688 6.131993 6.581159 7.457240 7.832814 8.217522 7.536315 1.852052 0.000000 10.708648 12.313166 6.522391 4.673533 2.878209 2.203779 3.937195 5.418490 2.272031 1.095697 2.943994 3.468530 4.729039 5.009777 3.411484 6.335341 7.774711 5.338701 8.367059 8.747282 9.750828 10.080620 10.532919 5.340796 3.186592 2.579673 0.000000 11.557910 12.768593 7.229621 5.048645 2.802047 2.181206 4.493495 6.170168 2.295943 1.092492 3.404518 4.008156 5.417377 5.700863 3.716674 6.869463 8.282435 5.523980 9.078191 9.026909 10.416782 10.373707 11.007893 5.845628 2.630022 3.201631 1.845603 0.000000 10.746791 11.784367 4.768473 2.332473 3.990373 4.641690 3.855103 2.089683 5.948876 5.534547 3.430186 2.175571 1.092748 3.288571 2.730701 6.147666 7.449619 3.726988 8.275895 8.103321 9.551399 9.403250 10.063318 4.486535 6.759119 6.108614 5.428007 6.117198 0.000000 5.289715 6.663121 2.468071 7.506743 7.024650 4.514694 2.790567 4.319191 4.252115 5.464488 4.051601 5.164634 5.188076 3.014964 6.534695 1.100164 2.185317 8.905814 2.700953 3.443505 4.092326 4.619024 4.878114 9.395288 4.601339 3.567428 5.697836 6.418804 6.212520 0.000000 6.168974 6.658492 2.460484 7.330887 6.840401 4.308222 2.643558 4.223223 4.296837 5.533619 3.885326 5.007881 5.061505 2.909419 6.359073 1.100234 2.186089 8.720133 3.415180 2.742400 4.597066 4.124726 4.883053 9.477467 4.367426 4.034232 6.055928 6.304650 6.093146 1.787136 0.000000 14.242352 15.266641 8.466830 2.121429 2.425865 5.217182 6.348011 6.053475 6.489409 5.242086 5.075970 4.001932 4.711125 6.679977 2.580126 9.214448 10.685635 1.104016 11.627021 11.288602 12.989069 12.687972 13.480097 2.189587 7.091858 7.170027 5.195897 5.026560 4.414111 9.094521 8.781692 0.000000 14.438161 15.443403 8.477371 2.051949 3.743375 6.269236 6.826802 5.854312 7.637622 6.532054 5.747980 4.401892 4.561859 6.800522 3.283357 9.564222 10.974699 1.101792 11.885406 11.557967 13.211167 12.918148 13.691090 2.196473 8.334683 8.174242 6.380795 6.528595 3.872413 9.531833 9.258999 1.809491 0.000000 2.878245 4.980626 3.728702 9.660669 9.390437 6.971399 5.170819 6.091132 6.578727 7.800893 6.450840 7.416337 7.176091 5.007066 8.819085 2.754647 2.184882 11.091445 1.094590 3.439051 2.164643 3.916609 3.430432 11.472313 6.882962 5.734869 7.894212 8.789887 8.079789 2.496672 3.742557 11.396074 11.661572 0.000000 5.721427 4.948154 3.588102 9.272654 9.068864 6.711284 4.978974 5.812784 6.761948 8.004422 6.208683 7.118728 6.868291 4.778572 8.481628 2.759930 2.181128 10.681970 3.435413 1.095170 3.909895 2.168599 3.430443 11.596477 6.649299 6.552357 8.586597 8.683968 7.750685 3.781170 2.559934 10.760737 11.047954 4.350030 0.000000 4.981605 2.887167 5.554534 11.699714 11.548427 9.115294 7.347703 8.029923 8.998585 10.335743 8.635063 9.548211 9.196554 7.054079 10.943961 4.727876 3.453617 13.131947 3.915845 2.182472 3.427904 1.093756 2.167085 14.013417 8.825613 8.658632 10.878310 11.039800 10.030686 5.578832 4.843261 13.249654 13.467476 5.010244 2.508170 0.000000 13.912831 15.454704 8.639187 2.806249 2.875607 5.425805 6.524036 6.301809 6.409043 5.028381 5.290598 4.312915 5.016906 6.882129 3.062908 9.351104 10.839320 2.182573 11.521564 11.713148 12.921739 13.093924 13.653304 1.102778 7.251246 6.806642 4.465018 5.057979 4.766626 8.966192 9.149246 2.512677 3.109992 11.062789 11.404434 13.820074 0.000000 14.046726 15.571576 8.592872 2.723457 4.017116 6.395848 6.935101 6.057928 7.517651 6.313651 5.885912 4.636162 4.826378 6.943425 3.634454 9.637859 11.066276 2.184336 11.719371 11.920181 13.082662 13.263760 13.803660 1.103674 8.424040 7.798455 5.745888 6.514794 4.225009 9.346894 9.555189 3.106890 2.552568 11.269564 11.627927 13.979209 1.796327 0.000000 15.405307 16.816809 9.868516 3.443903 4.141988 6.921103 7.918232 7.341404 8.022333 6.642590 6.698879 5.538949 6.015676 8.123691 4.213304 10.757449 12.231177 2.169337 12.977735 13.016233 14.361412 14.397101 15.026006 1.105959 8.800955 8.491161 6.188671 6.546575 5.492165 10.477432 10.524912 2.554196 2.533194 12.571600 12.631004 15.063718 1.788778 1.789694 0.000000 0.5430096 0.0542323 0.0526571 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= 260 260 261 261 261 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 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= 17391 NPrTT= 86451 LenC2= 12689 LenP2D= 38130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 7.02D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 260 261 261 261 261 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2249.63341351459 -2249.59682642142 0.036587093173 -2249.91461254770 -0.317786126280 -2249.81754895090 0.097063596799 -2250.04349076927 -0.225941818373 -2250.05186063611 -0.008369866841 -2250.05366574535 -0.001805109238 -2250.05417168159 -0.000505936239 -2250.05420294691 -0.000031265323 -2250.05447877748 -0.000275830567 -2250.05448088270 -0.000002105222 -2250.05448040236 0.000000480345 -2250.05448351186 -0.000003109503 -2250.05448371134 -0.000000199483 -2250.05448372252 -0.000000011171 -2250.05448372295 -0.000000000437 -2250.05448372302 -0.000000000063 -2250.05448372305 -0.000000000033 -2250.05448372 18 2.243235305557e+03 -9.872909095003e+03 3.095639250613e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281464 IEndB= 281464 NGot= 939524096 MDV= 939346003 LenX= 939346003 LenY= 939259126 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.59611768e+00 -1.12424189e+00 2.49833349e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 17 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023685911 0.015368895 0.039560238 -0.047302545 0.008331924 -0.009936786 -0.006161296 0.029790460 -0.008018431 -0.008183290 0.012264803 -0.014233904 0.030474097 -0.046672640 0.041450892 -0.003274682 0.016520807 0.009503742 0.007698078 -0.006483893 -0.000496021 -0.006788434 0.006013046 -0.003971681 -0.007245562 -0.009833076 -0.002796941 0.012407907 -0.008975205 0.003417618 -0.014030926 -0.010459768 -0.003207783 0.002041296 0.001152219 0.000429639 0.000285328 0.002370174 0.000834798 0.025969639 -0.005240308 0.004070111 -0.023422483 0.034845807 -0.032103074 0.003641177 -0.028086110 0.008621388 -0.003380143 -0.008928208 0.003543549 0.002704179 0.001059114 -0.009840063 0.004229774 -0.000942190 -0.000237942 0.003908913 -0.002146946 -0.005270675 0.017279884 -0.008368127 -0.019149265 -0.000293951 -0.001403568 -0.007514950 0.027461038 -0.006216482 0.000280083 0.004458706 0.001917380 0.010113794 0.003364978 -0.000445650 -0.001577999 0.001503535 0.007307500 0.000760458 -0.007071131 0.002186068 -0.001484333 -0.003856847 -0.001342840 -0.000852305 -0.004012562 -0.005297991 0.002111551 -0.001365701 0.004678973 -0.002999184 -0.000965726 0.006892718 -0.000064901 0.002588937 0.000934168 0.000352769 0.006711654 -0.002010755 0.003155704 0.000509710 0.000073141 0.001692308 0.001874924 -0.000971550 -0.001571527 -0.001672129 0.000015970 -0.000936336 -0.000279540 -0.002402078 0.000662495 -0.001856508 0.004308555 -0.002739890 0.005735607 0.000195663 -0.001557144 0.047302545 0.012780402 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2250.08144706459 -2250.08146732926 -0.000020264670 -2250.08146708736 0.000000241896 -2250.08146749846 -0.000000411098 -2250.08146755329 -0.000000054831 -2250.08146756980 -0.000000016514 -2250.08146757155 -0.000000001745 -2250.08146757151 0.000000000043 -2250.08146757155 -0.000000000043 -2250.08146757 9 2.242084661010e+03 -9.790086883378e+03 3.054949314554e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281464 IEndB= 281464 NGot= 939524096 MDV= 939346003 LenX= 939346003 LenY= 939259126 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97483 1.00992 1.09272 0.92305 1.79758 1.80085 1.78888 0.22751 0.22783 0.22839 0.85988 0.89521 0.74723 0.84275 0.93842 0.69109 0.74384 1.22401 0.97480 1.00999 1.09267 0.92123 1.78154 1.80247 1.80331 0.22891 0.22768 0.22709 0.65407 0.91602 0.93271 0.55178 0.96695 0.94608 0.74111 1.22725 0.97905 1.00654 1.09423 0.85144 1.78949 1.79622 1.80822 0.21197 0.21121 0.20946 0.58779 0.67195 0.82298 0.31728 0.52993 0.85342 1.13239 0.85929 0.94802 0.90592 1.00936 1.16220 1.24409 0.21976 0.35712 0.45681 1.13251 0.85917 0.97150 0.86921 1.26136 1.08006 1.03943 0.40368 0.26704 0.37954 1.15930 0.83085 0.83702 0.74361 1.00464 0.98507 1.06126 0.16333 0.07046 0.24440 1.15965 0.83037 0.87692 0.73798 1.01630 1.02492 0.91718 0.07086 0.07198 0.29147 1.15977 0.83028 0.88976 0.74429 0.93584 1.09712 0.89189 -0.11573 0.24037 0.28626 1.17431 0.81430 0.75194 0.60635 0.88039 0.89995 0.85854 0.09174 0.17003 0.16100 1.17435 0.81425 0.75713 0.60324 0.87606 0.90716 0.84170 0.07505 0.19740 0.13157 1.17442 0.81397 0.77678 0.31188 0.89611 0.85372 0.79638 0.04583 0.01564 0.18120 1.17422 0.81401 0.74322 0.44781 0.88000 0.90659 0.85933 -0.04062 -0.08642 0.23504 1.17447 0.81395 0.77257 0.54449 0.90059 0.93509 0.73012 0.11456 0.18131 0.19385 1.17444 0.81421 0.77457 0.53705 0.89005 0.86807 0.78488 0.05696 0.25984 0.24270 1.17459 0.81380 0.79926 0.25847 0.89771 0.80629 0.74936 0.06757 0.07219 0.15674 1.17432 0.81409 0.71647 0.86283 0.86968 0.82370 0.95842 0.07933 0.16581 0.33962 1.17439 0.81400 0.75366 0.39479 0.89410 0.78615 0.90471 -0.19445 0.17813 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H H H H H H H H H H -0.013984 -0.005154 0.290473 -0.294974 -0.263490 -0.099929 0.002342 0.040150 -0.408532 -0.377915 0.134083 0.066809 -0.360991 -0.402754 0.204010 -0.804277 0.513417 -0.255738 -0.365204 -0.373543 -0.059416 -0.195666 -0.103727 -0.665578 0.244706 0.248903 0.245221 0.262267 0.289910 0.282969 0.294700 0.234263 0.225017 0.266956 0.250768 0.260507 0.245563 0.228795 0.219045 0.00000 1.83296061e+00 -1.24108569e+00 4.09009459e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6589 -3.1545 1.0396 5.7217 -163.0025 -162.3781 -153.8252 10.4429 9.2265 -0.4303 -3.2672 -2.6428 5.9101 10.4429 9.2265 -0.4303 734.1233 -87.4301 37.5897 134.3627 20.2810 -46.2230 103.6336 -27.3234 28.8236 -19.9908 -22643.9241 -1522.5730 -1098.3685 757.2610 255.8438 160.4758 147.7194 184.8242 179.6227 -4042.2128 -3796.7309 -464.2719 30.5389 58.1203 83.4908 0 -2250.0814676 6.545E-9 3.874E-5 -2.4291126,-1.9648739,4.3939865,7.764065,6.8596511,-0.3199322 C01 [X(C16H15Cl2N3O2S1)] 1.8329606 -1.2410857 0.4090095 @ 0.000043012 -0.000019892 -0.000059001 0.000081090 -0.000006776 0.000005335 0.000077903 0.000054129 -0.000016543 -0.000027881 -0.000051787 0.000014369 -0.000047935 0.000053992 -0.000010075 0.000051083 0.000102269 0.000099516 -0.000007420 -0.000034714 0.000040384 -0.000017825 -0.000015214 -0.000001588 -0.000015594 -0.000013849 -0.000020120 -0.000022908 -0.000042211 -0.000072573 -0.000008403 -0.000059389 -0.000046250 -0.000057596 0.000098648 -0.000065567 0.000009786 -0.000046799 0.000039716 -0.000037426 0.000079202 -0.000049660 0.000106480 -0.000056982 0.000035683 -0.000073413 -0.000094098 0.000013930 0.000030257 0.000016884 0.000011612 -0.000005566 0.000016860 0.000013467 0.000017184 -0.000003745 -0.000004092 -0.000008982 -0.000000562 -0.000019242 -0.000049167 0.000033688 0.000104658 0.000021770 -0.000006075 -0.000006860 -0.000132951 0.000005039 -0.000023870 0.000013757 0.000013535 -0.000059133 -0.000001769 -0.000002070 0.000005733 0.000012853 0.000001845 0.000005753 0.000003162 0.000005266 0.000011582 0.000017540 -0.000007078 0.000019630 -0.000006401 0.000000411 -0.000009054 0.000010736 0.000003158 0.000003674 0.000019959 0.000001230 0.000006781 0.000003540 -0.000004864 -0.000003218 -0.000005318 -0.000001409 -0.000004956 0.000003888 -0.000002564 -0.000003051 0.000008484 -0.000001451 0.000003868 0.000004336 -0.000002770 0.000000685 -0.000007136 -0.000005215 0.000014273 -0.000001809 0.000002447 0.000004119 -0.000001321 -0.000009091 0.000020086 369.16109999999975 AuxInfo=1/0/N:24,18,20,22,9,10,19,13,16,17,12,23,21,11,15,14,2,1,8,7,6,5,4,3/E:(5,6)/CRV:3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,22.1/rA:39ClClSOO1NN2N2CCC3C3C3C3C3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6s9;s6s7;s11;s8s12;s3s7s8;s4s5s12;s3;s16;s4;s17;s17;s1s19;s20;s2s21s22;s18;s9;s9;s10;s10;s13;s16;s16;s18;s18;s19;s20;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000246322 EM64L-G09RevD.01 30-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H15Cl2N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 369.16109999999975 0 1 AuxInfo=1/0/N:24,18,20,22,9,10,19,13,16,17,12,23,21,11,15,14,2,1,8,7,6,5,4,3/E:(5,6)/CRV:3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,22.1/rA:39ClClSOO1NN2N2CCC3C3C3C3C3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6s9;s6s7;s11;s8s12;s3s7s8;s4s5s12;s3;s16;s4;s17;s17;s1s19;s20;s2s21s22;s18;s9;s9;s10;s10;s13;s16;s16;s18;s18;s19;s20;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3846.inp" -scrdir="/scratch/" chk=000246322-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 000246322 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 35 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 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 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 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000159 0.000050 0.124819 0.027558 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.289533e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2242.9714561824 294 672 294 99 99 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 0 369.16109999999975 AuxInfo=1/0/N:24,18,20,22,9,10,19,13,16,17,12,23,21,11,15,14,2,1,8,7,6,5,4,3/E:(5,6)/CRV:3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,22.1/rA:39ClClSOO1NN2N2CCC3C3C3C3C3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6s9;s6s7;s11;s8s12;s3s7s8;s4s5s12;s3;s16;s4;s17;s17;s1s19;s20;s2s21s22;s18;s9;s9;s10;s10;s13;s16;s16;s18;s18;s19;s20;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.293561 0.000000 6.184909 7.033875 0.000000 12.467250 13.573387 6.615402 0.000000 12.260290 13.422923 6.887338 2.334288 0.000000 9.785385 10.887502 5.065627 4.400747 2.891450 0.000000 7.985386 9.043196 2.743193 4.821663 4.401371 2.328761 0.000000 8.718497 9.702053 2.679001 4.070394 4.896111 4.192269 2.440471 0.000000 9.297211 10.550340 5.503606 5.774349 4.083957 1.473169 2.990206 5.228082 0.000000 10.597442 11.943222 6.323783 4.817485 2.836989 1.472169 3.619635 5.375990 1.541638 0.000000 9.296872 10.402336 4.020289 3.749590 3.028835 1.372764 1.379100 2.824143 2.572030 2.621942 0.000000 10.247777 11.354629 4.549922 2.379473 2.448092 2.487715 2.449106 2.459030 3.842256 3.401707 1.444563 0.000000 9.902615 10.951928 3.938849 2.716634 3.706659 3.723980 2.762600 1.358287 4.978050 4.744911 2.430152 1.422854 0.000000 7.720415 8.714169 1.815211 4.873661 5.085131 3.561634 1.352391 1.373215 4.329806 4.833048 2.337180 2.735920 2.300696 0.000000 11.671407 12.805567 6.026907 1.404273 1.259887 3.026526 3.821798 3.794472 4.389757 3.439512 2.573273 1.479118 2.523228 4.214081 0.000000 5.305266 6.157135 1.916691 7.598248 7.282841 4.839831 2.898984 4.145135 4.788370 5.985863 4.255492 5.281556 5.150843 2.860617 6.704624 0.000000 4.107357 4.648912 2.802707 9.037877 8.785130 6.303569 4.400595 5.383568 6.132040 7.417006 5.759454 6.754202 6.509189 4.212835 8.190778 1.508259 0.000000 13.916819 15.045382 8.105810 1.493662 2.753882 5.414227 6.205226 5.559703 6.720956 5.534699 5.023840 3.762459 4.208607 6.352418 2.462830 9.034173 10.489846 0.000000 2.776021 4.125489 3.636729 9.912406 9.666645 7.183293 5.312839 6.215207 6.855470 8.144920 6.655981 7.640286 7.363727 5.101445 9.075938 2.537433 1.416786 11.365839 0.000000 4.626267 4.098531 3.562343 9.708523 9.499221 7.049306 5.215590 6.069785 6.960718 8.261077 6.532012 7.486188 7.203321 4.983324 8.900048 2.547261 1.418971 11.149865 2.440406 0.000000 1.811826 2.815995 4.827120 11.261227 11.051640 8.541520 6.679053 7.472572 8.173058 9.505695 8.032117 9.005263 8.672081 6.412933 10.450610 3.834147 2.453336 12.724792 1.409122 2.814756 0.000000 4.123468 2.779676 4.773357 11.083174 10.906746 8.430836 6.603792 7.353351 8.263454 9.607082 7.931293 8.876213 8.537476 6.321041 10.299412 3.843648 2.459048 12.533163 2.822146 1.409482 2.441211 0.000000 2.814607 1.810046 5.302999 11.797985 11.617869 9.097019 7.235516 7.976300 8.802905 10.168337 8.595121 9.558785 9.198144 6.938525 11.006653 4.347364 2.839125 13.265221 2.445408 2.441541 1.410764 1.411090 0.000000 14.302718 15.726813 8.781404 2.491829 3.334637 5.989092 6.858683 6.275702 7.119089 5.809614 5.673205 4.493291 4.959085 7.042381 3.237454 9.678174 11.147171 1.531439 11.879725 11.953341 13.262078 13.329011 13.937198 0.000000 9.464085 10.474568 5.987740 6.548396 4.754662 2.185535 3.628394 5.961301 1.094681 2.286801 3.347294 4.646845 5.774200 4.974546 5.155088 5.026325 6.244494 7.443703 7.036734 6.915249 8.272075 8.170953 8.780589 7.945988 0.000000 8.447967 9.955451 5.120683 6.222214 4.763350 2.201185 2.913742 5.161001 1.096343 2.279064 2.861867 4.160070 5.105332 4.159861 4.901826 4.300551 5.590625 7.262688 6.131993 6.581160 7.457241 7.832815 8.217522 7.536315 1.852051 0.000000 10.708648 12.313166 6.522391 4.673533 2.878208 2.203779 3.937195 5.418490 2.272032 1.095697 2.943994 3.468530 4.729039 5.009777 3.411484 6.335341 7.774711 5.338701 8.367059 8.747282 9.750828 10.080621 10.532920 5.340796 3.186592 2.579673 0.000000 11.557910 12.768593 7.229621 5.048645 2.802047 2.181207 4.493495 6.170169 2.295943 1.092493 3.404518 4.008156 5.417377 5.700863 3.716675 6.869463 8.282435 5.523980 9.078191 9.026909 10.416782 10.373707 11.007893 5.845628 2.630022 3.201631 1.845603 0.000000 10.746791 11.784367 4.768473 2.332472 3.990372 4.641690 3.855103 2.089683 5.948875 5.534546 3.430186 2.175571 1.092748 3.288571 2.730701 6.147667 7.449620 3.726988 8.275895 8.103321 9.551399 9.403251 10.063318 4.486535 6.759119 6.108614 5.428007 6.117198 0.000000 5.289715 6.663121 2.468072 7.506743 7.024649 4.514693 2.790566 4.319191 4.252115 5.464487 4.051601 5.164634 5.188076 3.014964 6.534695 1.100165 2.185318 8.905814 2.700953 3.443505 4.092326 4.619024 4.878115 9.395288 4.601339 3.567428 5.697836 6.418804 6.212520 0.000000 6.168973 6.658492 2.460484 7.330887 6.840400 4.308222 2.643558 4.223223 4.296838 5.533619 3.885327 5.007882 5.061506 2.909419 6.359073 1.100233 2.186089 8.720133 3.415180 2.742400 4.597066 4.124726 4.883053 9.477467 4.367426 4.034232 6.055928 6.304650 6.093147 1.787136 0.000000 14.242352 15.266641 8.466830 2.121429 2.425865 5.217181 6.348010 6.053474 6.489409 5.242086 5.075969 4.001931 4.711125 6.679976 2.580125 9.214447 10.685635 1.104016 11.627021 11.288601 12.989069 12.687972 13.480096 2.189587 7.091858 7.170026 5.195896 5.026560 4.414111 9.094520 8.781692 0.000000 14.438160 15.443403 8.477372 2.051949 3.743375 6.269236 6.826802 5.854311 7.637622 6.532054 5.747979 4.401891 4.561859 6.800522 3.283357 9.564222 10.974699 1.101793 11.885406 11.557967 13.211167 12.918148 13.691090 2.196473 8.334683 8.174242 6.380795 6.528596 3.872413 9.531833 9.258999 1.809491 0.000000 2.878245 4.980626 3.728702 9.660668 9.390436 6.971399 5.170819 6.091132 6.578727 7.800893 6.450840 7.416337 7.176091 5.007066 8.819085 2.754647 2.184882 11.091445 1.094590 3.439052 2.164643 3.916610 3.430432 11.472313 6.882961 5.734869 7.894212 8.789887 8.079790 2.496672 3.742557 11.396074 11.661571 0.000000 5.721427 4.948155 3.588101 9.272653 9.068863 6.711283 4.978974 5.812784 6.761948 8.004422 6.208683 7.118728 6.868291 4.778572 8.481628 2.759929 2.181128 10.681969 3.435414 1.095171 3.909895 2.168600 3.430444 11.596477 6.649299 6.552358 8.586597 8.683968 7.750685 3.781170 2.559933 10.760736 11.047953 4.350030 0.000000 4.981604 2.887166 5.554534 11.699714 11.548427 9.115294 7.347703 8.029923 8.998585 10.335743 8.635063 9.548211 9.196554 7.054080 10.943961 4.727876 3.453616 13.131947 3.915845 2.182471 3.427903 1.093755 2.167085 14.013417 8.825613 8.658632 10.878310 11.039800 10.030686 5.578832 4.843260 13.249653 13.467476 5.010245 2.508170 0.000000 13.912831 15.454703 8.639187 2.806249 2.875607 5.425805 6.524037 6.301808 6.409043 5.028381 5.290598 4.312914 5.016906 6.882128 3.062908 9.351104 10.839320 2.182572 11.521564 11.713148 12.921739 13.093924 13.653304 1.102777 7.251246 6.806642 4.465017 5.057980 4.766625 8.966192 9.149246 2.512676 3.109991 11.062789 11.404434 13.820074 0.000000 14.046726 15.571576 8.592872 2.723457 4.017116 6.395848 6.935102 6.057927 7.517651 6.313651 5.885912 4.636161 4.826378 6.943425 3.634454 9.637859 11.066276 2.184336 11.719371 11.920181 13.082662 13.263761 13.803660 1.103674 8.424039 7.798454 5.745887 6.514794 4.225009 9.346894 9.555189 3.106890 2.552568 11.269564 11.627927 13.979209 1.796326 0.000000 15.405307 16.816809 9.868516 3.443904 4.141988 6.921103 7.918233 7.341403 8.022333 6.642590 6.698879 5.538949 6.015677 8.123691 4.213304 10.757449 12.231177 2.169337 12.977735 13.016233 14.361412 14.397101 15.026006 1.105959 8.800955 8.491161 6.188671 6.546575 5.492164 10.477432 10.524913 2.554196 2.533195 12.571600 12.631004 15.063718 1.788778 1.789694 0.000000 C16H15Cl2N3O2S 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 0 369.16109999999975 AuxInfo=1/0/N:24,18,20,22,9,10,19,13,16,17,12,23,21,11,15,14,2,1,8,7,6,5,4,3/E:(5,6)/CRV:3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,22.1/rA:39ClClSOO1NN2N2CCC3C3C3C3C3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6s9;s6s7;s11;s8s12;s3s7s8;s4s5s12;s3;s16;s4;s17;s17;s1s19;s20;s2s21s22;s18;s9;s9;s10;s10;s13;s16;s16;s18;s18;s19;s20;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5430096 0.0542323 0.0526571 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= 17391 NPrTT= 86451 LenC2= 12689 LenP2D= 38130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 7.02D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 259 260 260 261 261 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2249.67648427284 -2249.57720469555 0.099279577288 -2249.90794236096 -0.330737665411 -2249.77645506813 0.131487292828 -2250.05890530293 -0.282450234795 -2250.07570388081 -0.016798577884 -2250.08035366410 -0.004649783283 -2250.08117553242 -0.000821868322 -2250.08121755826 -0.000042025838 -2250.08122438934 -0.000006831088 -2250.08140440314 -0.000180013798 -2250.08140803320 -0.000003630061 -2250.08140636974 0.000001663459 -2250.08140862963 -0.000002259884 -2250.08140871297 -0.000000083343 -2250.08140871698 -0.000000004013 -2250.08140871751 -0.000000000526 -2250.08140871750 0.000000000015 -2250.08140871748 0.000000000011 -2250.08140872 19 2.242084976769e+03 -9.790087597283e+03 3.054949755614e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281944 IEndB= 281944 NGot= 939524096 MDV= 939345523 LenX= 939345523 LenY= 939258646 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 610000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 8.72D+02 1.94D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 2.34D+02 2.61D+00. 117 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 9.42D-01 1.03D-01. 117 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 1.74D-03 4.90D-03. 100 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 3.90D-07 5.84D-05. 19 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 4.55D-11 5.44D-07. 3 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 9.96D-15 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 590 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 439.167 -6.810 201.955 2.404 -0.141 167.854 681.010 -42.685 424.542 20.284 -13.639 314.807 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4164.100S 2018-01-30T02:56:41.000+01:00 -100.71572 -100.71539 -88.10584 -18.80735 -18.76365 -14.04771 -14.01821 -14.01253 -10.03824 -10.01277 -10.00465 -9.98687 -9.98639 -9.96143 -9.96109 -9.95977 -9.95780 -9.94545 -9.94354 -9.94290 -9.93715 -9.93663 -9.93166 -9.89874 -9.19463 -9.19431 -7.70680 -7.02075 -7.02044 -7.00662 -7.00628 -7.00597 -7.00566 -5.72994 -5.72458 -5.71673 -1.00891 -0.94582 -0.93134 -0.91441 -0.84075 -0.83191 -0.78712 -0.78436 -0.76891 -0.73192 -0.70977 -0.69462 -0.68501 -0.68035 -0.63333 -0.59988 -0.59315 -0.58138 -0.57696 -0.55832 -0.53889 -0.51867 -0.50457 -0.48509 -0.47313 -0.47120 -0.46776 -0.45868 -0.43074 -0.42546 -0.42094 -0.41295 -0.40439 -0.40296 -0.39834 -0.39564 -0.38353 -0.37885 -0.37268 -0.36400 -0.35818 -0.34941 -0.34576 -0.34172 -0.33713 -0.33263 -0.32684 -0.31880 -0.31350 -0.30583 -0.29979 -0.29085 -0.28819 -0.28515 -0.26922 -0.26680 -0.25956 -0.24277 -0.23311 -0.22791 -0.22227 -0.21401 -0.20911 -0.09818 -0.07378 -0.07129 -0.06381 -0.04997 -0.01783 -0.00935 0.00938 0.02866 0.04287 0.04764 0.05811 0.07364 0.07818 0.08241 0.09327 0.09637 0.09989 0.10227 0.11057 0.12514 0.13595 0.14162 0.14331 0.14884 0.15162 0.15299 0.15731 0.16169 0.17126 0.18215 0.18837 0.19346 0.19501 0.20096 0.20724 0.21018 0.22256 0.22484 0.23483 0.23960 0.24286 0.24704 0.25084 0.25942 0.26009 0.26475 0.26649 0.27580 0.27897 0.28439 0.28744 0.29257 0.30360 0.30994 0.31535 0.31693 0.31906 0.32895 0.33398 0.33657 0.33807 0.34836 0.34865 0.35450 0.36112 0.36609 0.36994 0.37471 0.37902 0.38350 0.38972 0.39418 0.40112 0.40983 0.41911 0.42306 0.43293 0.43689 0.44962 0.45464 0.46658 0.46971 0.47283 0.49281 0.49515 0.50167 0.50731 0.51960 0.52738 0.53766 0.55865 0.57526 0.58528 0.59360 0.60327 0.61250 0.62002 0.62792 0.63641 0.64928 0.66024 0.67158 0.67842 0.69836 0.70919 0.71148 0.71629 0.72263 0.73612 0.75011 0.75323 0.77115 0.77858 0.81368 0.82374 0.82875 0.83692 0.84873 0.86688 0.88067 0.88581 0.89422 0.92246 0.92466 0.92536 0.93386 0.95179 0.95894 0.96570 0.98131 1.00351 1.02587 1.03202 1.04859 1.06299 1.06913 1.07592 1.07772 1.08971 1.09809 1.11305 1.11973 1.12980 1.14366 1.18015 1.19135 1.21058 1.23280 1.27803 1.27965 1.30566 1.33079 1.36437 1.41721 1.43589 1.52136 1.70154 1.76592 5.12030 5.13431 5.23498 5.84610 5.84936 5.88307 5.88877 5.91115 5.94713 7.43523 8.73873 8.89659 22.27657 22.31894 22.43041 22.46520 22.48392 22.49164 22.54559 22.55464 22.56472 22.58342 22.60204 22.61037 22.64283 22.66074 22.68818 22.75839 31.47921 31.51116 31.56549 41.51396 41.56340 191.69180 217.63340 217.80939 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 Cl S O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.014001 -0.005162 0.290527 -0.295010 -0.263575 -0.099997 0.002243 0.040093 -0.408521 -0.378017 0.134285 0.066876 -0.361107 -0.402758 0.204129 -0.804211 0.513356 -0.255794 -0.365220 -0.373461 -0.059408 -0.195686 -0.103695 -0.665469 0.244704 0.248916 0.245258 0.262289 0.289944 0.282963 0.294680 0.234258 0.225023 0.266942 0.250775 0.260514 0.245517 0.228771 0.219031 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl S O O N N N C C C C C C C C C C C C C C C C -0.014001 -0.005162 0.290527 -0.295010 -0.263575 -0.099997 0.002243 0.040093 0.085098 0.129530 0.134285 0.066876 -0.071163 -0.402758 0.204129 -0.226568 0.513356 0.203486 -0.098279 -0.122686 -0.059408 0.064829 -0.103695 0.027850 0.00000 -1.84764413e+00 1.27375580e+00 -1.74149060e-01 4.39167430e+02 -6.81021142e+00 2.01955300e+02 2.40399196e+00 -1.41455444e-01 1.67853502e+02 -6.4059 -1.8523 0.0006 0.0012 0.0018 0.5539 8.6518 12.0754 25.0089 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 8.3062 11.9725 25.0003 30.5111 32.6988 60.8254 68.9188 82.6135 100.1436 101.1982 113.1938 132.0408 142.0971 151.6536 182.0199 188.1617 212.0320 219.1757 237.2049 262.9958 275.8145 297.1822 319.2015 335.4801 352.4157 367.9937 415.5345 426.6464 432.9848 435.0622 443.7849 445.9549 522.3704 551.2005 588.4236 634.0138 643.9432 662.4632 671.7987 674.2801 708.6322 717.5768 725.1310 781.6856 784.7312 792.5509 816.1075 827.9851 833.9667 855.6343 887.7650 901.0090 916.0855 951.8331 957.4565 959.4893 980.2716 1002.3790 1003.6071 1031.6971 1093.9630 1097.7084 1109.6767 1110.9531 1120.9178 1121.3202 1124.1511 1137.7069 1148.4494 1153.9148 1175.3702 1215.7648 1225.4563 1241.5225 1260.4454 1275.7201 1282.9815 1291.2703 1356.5365 1365.6691 1370.6814 1384.7264 1390.3977 1431.9441 1444.4011 1456.6537 1461.1192 1461.5550 1462.7094 1479.5980 1484.0883 1520.7484 1534.4741 1569.9024 1596.5536 1610.6401 2993.0873 3030.5258 3052.2036 3080.5043 3088.0439 3093.3321 3095.5393 3119.2195 3126.6798 3146.2475 3157.7234 3172.6517 3177.6158 3185.7335 3210.2704 7.6971 8.1373 7.0733 4.1537 5.3571 4.8106 7.5809 5.6286 6.0327 3.2037 4.8101 3.6075 3.9571 3.9207 8.8189 7.8366 1.8383 2.7817 3.5593 6.9792 4.7863 7.5948 4.1387 5.6809 6.2760 6.2746 6.3488 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