Gaussian 09 GINC-KIMIK2031 CBGUSER 000063736 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 341.73009999999977 0 1 AuxInfo=1/0/N:18,19,24,22,23,16,17,20,14,8,10,15,21,13,9,12,11,7,1,6,5,4,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1/rA:42ClSO1NNN2C3CC3CC3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4s6;s5;;s2s8;s3s4s9;s6s9;s4;s9;s12;s13;s13;s5;s5;s14;s1s15s20;s16;s17;s22s23;s8;s8;s10;s10;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27406.inp" -scrdir="/scratch/" chk=000063736.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000063736 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 35 32 16 14 14 14 12 12 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 1 1 1 34.9688527 31.9720718 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 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 3 0 0 2 2 2 0 0 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 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 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 R42 R43 R44 1 2 2 3 4 4 4 5 5 5 6 6 8 8 8 9 9 9 10 10 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 22 22 23 23 24 21 7 10 11 7 11 13 8 18 19 7 12 10 25 26 11 12 14 27 28 15 16 17 20 29 21 30 22 31 23 32 33 34 35 36 37 38 21 39 24 40 24 41 42 1.7209 1.7621 1.8026 1.2288 1.406 1.4104 1.4369 1.4599 1.4633 1.4633 1.2955 1.399 1.5236 1.0986 1.098 1.479 1.3958 1.3999 1.0956 1.0931 1.3999 1.3884 1.3884 1.3941 1.0864 1.3953 1.0885 1.3949 1.0866 1.395 1.0866 1.0958 1.0962 1.0958 1.0972 1.0961 1.0944 1.3928 1.087 1.3949 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 11 8 8 18 7 2 2 4 5 5 5 10 10 25 11 11 12 2 2 2 8 8 27 3 3 4 6 6 9 4 4 16 9 9 20 12 12 21 13 13 22 13 13 23 5 5 5 33 33 34 5 5 5 36 36 37 14 14 21 1 1 15 16 16 24 17 17 24 22 22 23 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 10 11 13 13 18 19 19 12 4 6 6 10 25 26 25 26 26 12 14 14 8 27 28 27 28 28 4 9 9 9 15 15 16 17 17 20 29 29 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 36 37 38 37 38 38 21 39 39 15 20 20 24 40 40 24 41 41 23 42 42 98.6487 120.4833 122.8186 116.6702 110.5451 110.5516 110.3549 118.5998 120.1577 115.3785 124.3417 109.8501 110.7976 109.1282 110.4666 109.1096 107.4317 118.834 120.5077 120.648 110.3429 109.7929 105.6561 110.072 112.3733 108.4896 126.0793 118.3915 115.4723 122.1737 118.8677 118.9469 119.5515 119.5215 120.9269 119.8073 121.3869 118.8057 120.6183 119.3717 120.0096 119.5411 120.9456 119.5133 119.5339 120.9517 119.5144 110.5969 112.1873 110.6145 108.3615 106.5034 108.3742 110.2881 112.5956 111.9894 107.4765 104.6482 109.4506 119.993 119.1922 120.8147 120.0122 120.0013 119.9865 119.9976 120.0007 120.0017 119.9981 119.9977 120.0042 120.0023 119.9943 120.0033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 7 7 7 11 11 13 13 7 7 13 13 7 7 11 11 18 18 18 19 19 19 8 8 8 19 19 19 8 8 8 18 18 18 12 12 7 7 5 5 5 25 25 25 26 26 26 12 12 14 14 11 11 14 14 11 11 12 12 6 6 9 9 4 4 17 17 4 4 16 16 9 9 29 29 12 12 30 30 13 13 31 31 13 13 32 32 14 14 39 39 16 16 40 40 17 17 41 41 2 2 2 2 2 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 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 22 22 22 22 23 23 23 23 7 7 10 10 10 7 7 7 7 11 11 11 11 13 13 13 13 8 8 8 8 8 8 18 18 18 18 18 18 19 19 19 19 19 19 7 7 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24 24 4 6 8 27 28 2 6 2 6 3 9 3 9 16 17 16 17 10 25 26 10 25 26 33 34 35 33 34 35 36 37 38 36 37 38 2 4 9 15 2 27 28 2 27 28 2 27 28 3 4 3 4 6 15 6 15 20 29 20 29 21 30 21 30 22 31 22 31 23 32 23 32 21 39 21 39 1 20 1 20 24 40 24 40 24 41 24 41 1 15 1 15 23 42 23 42 22 42 22 42 -116.1524 60.0025 179.9971 -58.5067 58.2943 172.5758 -3.2161 -9.412 174.7961 179.532 2.337 1.4013 -175.7936 -88.0843 91.8665 89.9988 -90.0505 -178.4846 59.1866 -58.9068 59.0209 -63.3079 178.5987 58.8902 -62.221 176.6391 -178.5004 60.3883 -60.7515 170.4029 50.3601 -73.4906 47.7973 -72.2455 163.9038 -174.9089 1.0642 1.8007 -179.4614 -179.9813 58.6881 -62.3449 -57.4563 -178.7868 60.1802 60.4295 -60.901 178.0659 -177.1206 0.3025 1.7145 179.1376 -2.4264 178.8366 178.7401 0.0031 -178.8392 0.9938 -0.0253 179.8077 -178.8201 0.9576 -0.0409 179.7368 179.9514 -0.0485 0.0014 -179.9986 -179.9373 0.0233 0.0128 179.9733 0.0851 179.9717 -179.7522 0.1344 -179.9965 0.1009 0.2272 -179.6753 -0.0092 -179.9905 179.9907 0.0094 -0.0191 179.9799 -179.9802 0.0188 179.9748 -0.1227 0.09 179.9926 0.0028 -179.9878 179.9841 -0.0065 0.0114 -179.998 -179.9876 0.003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 252 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 42 42 42 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= 17766 NPrTT= 88966 LenC2= 14645 LenP2D= 44492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.87D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00007 0.00074 0.00255 0.00745 0.00792 0.00944 0.01245 0.01355 0.01550 0.01778 0.01785 0.01939 0.02107 0.02117 0.02127 0.02130 0.02156 0.02157 0.02158 0.02159 0.02166 0.02174 0.02175 0.02194 0.02207 0.02212 0.02238 0.02311 0.02415 0.03261 0.04080 0.04634 0.05222 0.05262 0.05654 0.07047 0.07096 0.07492 0.07578 0.09138 0.11152 0.12708 0.13263 0.15306 0.15940 0.15984 0.15995 0.16000 0.16000 0.16002 0.16002 0.16005 0.16014 0.16041 0.16052 0.16101 0.16213 0.17866 0.18465 0.19163 0.21584 0.21994 0.22000 0.22394 0.22990 0.23453 0.23635 0.24402 0.24849 0.24951 0.24981 0.25000 0.25089 0.25105 0.25578 0.25905 0.27423 0.30175 0.31296 0.33528 0.33798 0.33935 0.34034 0.34094 0.34121 0.34181 0.34237 0.34327 0.34508 0.34582 0.35012 0.35135 0.35175 0.35208 0.35226 0.35248 0.35267 0.35277 0.35895 0.36834 0.37877 0.38078 0.39823 0.40080 0.41939 0.42313 0.42395 0.42782 0.44169 0.45333 0.45862 0.46259 0.46409 0.46501 0.46591 0.46736 0.47464 0.49740 0.66397 0.89829 RFO step: Lambda=-2.30368101D-09. 1 2 3 0.00413729 0.00001036 0.00000000 0.00000633 0.00000001 0.00000001 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 R42 R43 R44 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 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 3.44307 3.44944 3.59648 2.38344 2.65908 2.73421 2.75822 2.79937 2.79216 2.79304 2.49354 2.64893 2.90936 2.11652 2.09006 2.78612 2.70687 2.68076 2.07775 2.07832 2.68970 2.66722 2.66711 2.65292 2.06852 2.64297 2.06420 2.66799 2.06874 2.66811 2.06872 2.08674 2.11561 2.08762 2.08685 2.11629 2.08444 2.68115 2.06560 2.67293 2.06949 2.67286 2.06953 2.07022 1.72996 2.11884 2.11341 2.05093 1.96942 1.97817 1.95239 2.06412 2.01338 2.09817 2.17164 1.92352 1.96004 1.88479 1.91991 1.90522 1.86859 2.09312 2.09315 2.09692 1.88339 1.88948 1.86130 1.94532 1.97944 1.90100 2.10309 2.18951 1.99058 2.12808 2.07068 2.08442 2.08404 2.08502 2.11404 2.10395 2.06542 2.11381 2.07182 2.07798 2.13339 2.08201 2.08983 2.11134 2.08188 2.09019 2.11111 1.91702 1.98140 1.90953 1.88805 1.88322 1.88188 1.90995 1.97100 1.93047 1.88680 1.87672 1.88603 2.06581 2.11674 2.10064 2.07361 2.06613 2.14345 2.09615 2.09003 2.09700 2.09626 2.09000 2.09692 2.09599 2.09364 2.09354 3.13154 -0.01005 3.00614 -1.16935 0.87381 3.14146 -0.00013 -0.00158 3.14001 -3.14148 0.00004 0.00152 -3.14015 -1.58688 1.56905 1.55332 -1.57394 -2.70602 1.43003 -0.62625 1.33528 -0.81186 -2.86813 0.98084 -1.13536 3.04494 -3.04712 1.11986 -0.98302 -3.04831 1.13231 -0.98385 0.98425 -1.11832 3.04871 -3.14115 0.00044 -0.00068 -3.14101 -3.13145 1.07934 -1.07365 -0.96101 -3.03341 1.09679 1.08446 -0.98794 -3.14093 3.14124 -0.00028 -0.00079 3.14088 0.00061 3.14094 -3.14054 -0.00022 3.14157 -0.00031 -0.00046 3.14085 3.14114 0.00093 0.00078 -3.13944 -3.13733 -0.00035 -0.01031 3.12667 3.13738 0.00104 0.01037 -3.12597 0.00055 -3.14157 -3.14075 0.00032 3.14103 -0.00070 -0.00199 3.13947 0.00331 3.14068 -3.13361 0.00376 -0.00342 -3.14072 3.13285 -0.00445 3.14149 0.00003 0.00042 -3.14104 0.00347 3.13910 -3.13389 0.00174 -0.00341 -3.13904 3.13387 -0.00176 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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0.00001 0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00004 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00003 -0.00002 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00009 -0.00002 -0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00013 -0.00001 0.00002 -0.00001 0.00010 -0.00003 -0.00002 -0.00002 0.00000 -0.00004 0.00004 -0.00008 -0.00006 0.00010 0.00015 -0.00009 -0.00002 0.00001 -0.00002 0.00001 -0.00008 -0.00004 0.00013 0.00009 -0.00006 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00004 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00030 -0.00019 0.00461 0.00464 0.00465 0.00051 0.00039 0.00046 0.00035 -0.00031 -0.00035 -0.00027 -0.00030 -0.00248 -0.00246 -0.00252 -0.00250 0.00113 0.00104 0.00104 0.00110 0.00101 0.00101 -0.00022 -0.00025 -0.00023 -0.00019 -0.00022 -0.00020 0.00081 0.00079 0.00084 0.00072 0.00070 0.00075 -0.00027 -0.00015 -0.00011 -0.00006 0.00116 0.00121 0.00123 0.00113 0.00118 0.00120 0.00114 0.00119 0.00121 0.00007 0.00011 0.00011 0.00015 0.00012 0.00007 0.00008 0.00003 -0.00006 -0.00004 -0.00002 0.00000 -0.00006 -0.00006 -0.00002 -0.00001 0.00004 0.00003 0.00003 0.00001 -0.00001 -0.00005 0.00000 -0.00004 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00002 0.00002 3.44308 3.44946 3.59657 2.38342 2.65907 2.73422 2.75820 2.79940 2.79215 2.79303 2.49353 2.64895 2.90933 2.11653 2.09004 2.78615 2.70686 2.68075 2.07771 2.07832 2.68970 2.66721 2.66712 2.65293 2.06852 2.64297 2.06420 2.66798 2.06874 2.66812 2.06872 2.08674 2.11562 2.08763 2.08685 2.11628 2.08444 2.68115 2.06560 2.67294 2.06949 2.67285 2.06953 2.07022 1.72982 2.11883 2.11343 2.05092 1.96952 1.97814 1.95236 2.06409 2.01338 2.09812 2.17168 1.92344 1.95998 1.88489 1.92006 1.90514 1.86856 2.09313 2.09313 2.09693 1.88331 1.88944 1.86143 1.94540 1.97938 1.90096 2.10311 2.18951 1.99057 2.12808 2.07068 2.08443 2.08407 2.08499 2.11403 2.10394 2.06543 2.11381 2.07181 2.07798 2.13339 2.08201 2.08983 2.11134 2.08188 2.09020 2.11109 1.91704 1.98138 1.90953 1.88808 1.88320 1.88187 1.90999 1.97096 1.93046 1.88681 1.87673 1.88602 2.06581 2.11674 2.10064 2.07360 2.06612 2.14346 2.09615 2.09003 2.09699 2.09626 2.08999 2.09692 2.09599 2.09364 2.09354 3.13124 -0.01025 3.01075 -1.16471 0.87846 -3.14122 0.00026 -0.00112 3.14036 3.14140 -0.00030 0.00125 -3.14045 -1.58935 1.56659 1.55080 -1.57645 -2.70488 1.43107 -0.62520 1.33639 -0.81084 -2.86712 0.98062 -1.13561 3.04472 -3.04732 1.11964 -0.98322 -3.04750 1.13310 -0.98301 0.98497 -1.11762 3.04946 -3.14142 0.00029 -0.00079 -3.14107 -3.13029 1.08055 -1.07241 -0.95988 -3.03223 1.09799 1.08560 -0.98675 -3.13972 3.14131 -0.00017 -0.00068 3.14103 0.00073 3.14100 -3.14047 -0.00019 3.14151 -0.00035 -0.00047 3.14085 3.14108 0.00087 0.00076 -3.13945 -3.13729 -0.00033 -0.01028 3.12668 3.13736 0.00099 0.01037 -3.12601 0.00055 -3.14157 -3.14076 0.00031 3.14103 -0.00070 -0.00200 3.13946 0.00328 3.14066 -3.13362 0.00376 -0.00345 -3.14074 3.13286 -0.00443 3.14150 0.00004 0.00043 -3.14103 0.00347 3.13910 -3.13389 0.00174 -0.00338 -3.13902 3.13390 -0.00174 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.020047 0.004137 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.116045e-08 Optimization completed on the basis of negligible forces. -- 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 R42 R43 R44 1 2 2 3 4 4 4 5 5 5 6 6 8 8 8 9 9 9 10 10 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 22 22 23 23 24 21 7 10 11 7 11 13 8 18 19 7 12 10 25 26 11 12 14 27 28 15 16 17 20 29 21 30 22 31 23 32 33 34 35 36 37 38 21 39 24 40 24 41 42 1.822 1.8254 1.9032 1.2613 1.4071 1.4469 1.4596 1.4814 1.4775 1.478 1.3195 1.4018 1.5396 1.12 1.106 1.4744 1.4324 1.4186 1.0995 1.0998 1.4233 1.4114 1.4114 1.4039 1.0946 1.3986 1.0923 1.4118 1.0947 1.4119 1.0947 1.1043 1.1195 1.1047 1.1043 1.1199 1.103 1.4188 1.0931 1.4145 1.0951 1.4144 1.0951 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 11 8 8 18 7 2 2 4 5 5 5 10 10 25 11 11 12 2 2 2 8 8 27 3 3 4 6 6 9 4 4 16 9 9 20 12 12 21 13 13 22 13 13 23 5 5 5 33 33 34 5 5 5 36 36 37 14 14 21 1 1 15 16 16 24 17 17 24 22 22 23 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 10 11 13 13 18 19 19 12 4 6 6 10 25 26 25 26 26 12 14 14 8 27 28 27 28 28 4 9 9 9 15 15 16 17 17 20 29 29 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 36 37 38 37 38 38 21 39 39 15 20 20 24 40 40 24 41 41 23 42 42 99.1192 121.4007 121.0896 117.5096 112.8397 113.3409 111.8636 118.2651 115.3582 120.216 124.4258 110.2094 112.302 107.9904 110.0027 109.1613 107.0621 119.9268 119.9285 120.1447 107.9103 108.2591 106.6444 111.4585 113.4137 108.9192 120.4984 125.4498 114.0518 121.9298 118.6415 119.4287 119.4065 119.4627 121.1256 120.5474 118.3401 121.1125 118.7066 119.0594 122.234 119.2902 119.7382 120.9711 119.2827 119.759 120.9577 109.8371 113.526 109.4082 108.1776 107.9004 107.8237 109.4321 112.93 110.6077 108.1056 107.5283 108.0617 118.362 121.2803 120.3577 118.809 118.3805 122.8105 120.1003 119.75 120.1493 120.1071 119.7481 120.1444 120.0913 119.9569 119.9509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 7 7 7 11 11 13 13 7 7 13 13 7 7 11 11 18 18 18 19 19 19 8 8 8 19 19 19 8 8 8 18 18 18 12 12 7 7 5 5 5 25 25 25 26 26 26 12 12 14 14 11 11 14 14 11 11 12 12 6 6 9 9 4 4 17 17 4 4 16 16 9 9 29 29 12 12 30 30 13 13 31 31 13 13 32 32 14 14 39 39 16 16 40 40 17 17 41 2 2 2 2 2 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 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 22 22 22 22 23 23 23 7 7 10 10 10 7 7 7 7 11 11 11 11 13 13 13 13 8 8 8 8 8 8 18 18 18 18 18 18 19 19 19 19 19 19 7 7 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24 4 6 8 27 28 2 6 2 6 3 9 3 9 16 17 16 17 10 25 26 10 25 26 33 34 35 33 34 35 36 37 38 36 37 38 2 4 9 15 2 27 28 2 27 28 2 27 28 3 4 3 4 6 15 6 15 20 29 20 29 21 30 21 30 22 31 22 31 23 32 23 32 21 39 21 39 1 20 1 20 24 40 24 40 24 41 24 41 1 15 1 15 23 42 23 42 22 42 22 179.424 -0.5761 172.2392 -66.9989 50.0655 -180.0076 -0.0075 -0.0908 179.9093 180.0067 0.0025 0.087 -179.9172 -90.9213 89.8997 88.9987 -90.1803 -155.0433 81.9345 -35.8812 76.5062 -46.5161 -164.3318 56.198 -65.0513 174.4623 -174.5874 64.1633 -56.3231 -174.6554 64.8767 -56.3702 56.3931 -64.0748 174.6782 -179.9747 0.0251 -0.0389 -179.9668 -179.4186 61.8415 -61.5155 -55.0618 -173.8016 62.8414 62.135 -56.6048 -179.9619 179.9796 -0.016 -0.0453 179.9591 0.0351 179.9624 -179.94 -0.0127 179.9989 -0.0177 -0.0261 179.9574 179.9742 0.0532 0.0445 -179.8764 -179.7558 -0.0202 -0.5908 179.1448 179.7585 0.0598 0.594 -179.1047 0.0315 -179.9986 -179.9515 0.0184 179.9676 -0.0399 -0.114 179.8785 0.1896 179.9479 -179.5426 0.2156 -0.196 -179.9501 179.499 -0.2551 179.9942 0.0017 0.0241 -179.9684 0.1985 179.857 -179.5587 0.0998 -0.1953 -179.8538 179.5578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 0 0 0 341.73009999999977 AuxInfo=1/0/N:18,19,24,22,23,16,17,20,14,8,10,15,21,13,9,12,11,7,1,6,5,4,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1/rA:42ClSO1NNN2C3CC3CC3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4s6;s5;;s2s8;s3s4s9;s6s9;s4;s9;s12;s13;s13;s5;s5;s14;s1s15s20;s16;s17;s22s23;s8;s8;s10;s10;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.680476 0.000000 6.665715 5.102210 0.000000 6.705298 2.751526 2.353890 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7.207500 7.847905 9.569657 7.495443 8.596191 7.884272 2.789549 1.119891 9.788705 8.815977 9.311195 8.660251 9.339818 2.576249 3.720079 4.381494 3.447417 10.449859 6.838896 8.815252 7.550798 3.812147 2.676729 3.108786 1.800646 0.000000 7.798678 4.453888 8.515403 6.398651 2.132801 4.624323 5.060605 2.716338 6.959856 2.798029 7.319374 5.698701 7.146718 8.090377 5.815080 7.953078 7.398363 3.406625 1.103036 8.175186 7.120591 8.894049 8.403182 9.097803 2.932619 3.765468 3.293919 2.210814 9.039910 5.087404 8.037565 7.041667 4.235484 3.823965 3.660045 1.780427 1.799116 0.000000 2.912990 7.906854 5.010358 5.890182 10.248177 5.345833 6.103092 9.703539 3.449198 8.176972 4.684091 3.944462 7.157742 2.181553 3.454951 7.870043 7.883112 11.669905 10.184377 1.093070 2.185270 9.160012 9.171262 9.747308 10.071692 10.235907 7.942460 7.660415 2.537027 4.364070 7.574229 7.598271 11.836118 12.343650 12.102170 10.699896 10.807661 9.174098 0.000000 11.113641 5.201409 5.192646 4.650483 8.919901 6.659235 5.447801 7.504012 6.716297 6.959968 5.394466 7.223937 3.429322 7.720009 8.590751 2.174174 3.926945 9.557164 9.852816 8.997330 9.352461 1.095125 3.443911 2.180817 7.511620 7.039241 7.095303 7.624931 7.616369 9.130749 2.518643 5.021512 9.097190 9.715931 10.584947 10.847984 10.028145 9.637912 9.827665 0.000000 11.122543 5.179267 5.212200 4.651150 8.800463 6.654035 5.440066 7.370868 6.726730 6.949027 5.406006 7.226663 3.429260 7.736816 8.594396 3.926813 2.174229 9.622749 9.161565 9.012645 9.361854 3.443907 1.095149 2.180751 6.804816 7.408158 7.655168 7.143591 7.638729 9.130925 5.021389 2.518461 9.626701 9.454500 10.671168 10.263508 8.933299 8.821697 9.846330 4.349733 0.000000 12.155243 5.779217 5.851648 5.366824 9.461490 7.524315 6.215495 7.981116 7.597918 7.637879 6.165699 8.145932 3.907254 8.616294 9.568372 3.440647 3.440694 10.084550 10.169777 9.956088 10.350063 2.179074 2.178975 1.095515 7.628643 7.672808 8.108690 8.143195 8.449310 10.114303 4.353481 4.353329 9.810814 9.987317 11.171527 11.246942 10.075401 9.970336 10.786185 2.511529 2.511324 0.000000 0.1806589 0.1425697 0.0829728 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= 270 270 270 270 270 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17766 NPrTT= 88966 LenC2= 14383 LenP2D= 43406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.44D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 269 270 271 271 271 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1792.38817958359 -1791.99919754678 0.388982036805 -1792.65911393746 -0.659916390679 -1792.69145705383 -0.032343116372 -1792.84884694521 -0.157389891379 -1792.87006578411 -0.021218838900 -1792.87323564604 -0.003169861925 -1792.87373523885 -0.000499592813 -1792.87378189883 -0.000046659979 -1792.87378445439 -0.000002555558 -1792.87374317473 0.000041279659 -1792.87374414064 -0.000000965910 -1792.87374358868 0.000000551961 -1792.87374444592 -0.000000857246 -1792.87374447694 -0.000000031015 -1792.87374447933 -0.000000002395 -1792.87374447953 -0.000000000198 -1792.87374447962 -0.000000000085 -1792.87374447955 0.000000000062 -1792.87374448 19 1.787574091597e+03 -8.693041325028e+03 2.873437854675e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.45468609e+00 4.83233040e-02 3.99196847e-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 40 41 42 17 16 8 7 7 7 6 6 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 1 1 1 0.030588280 -0.030492342 -0.005575326 -0.032964316 0.030687040 -0.034734305 -0.008958120 0.050237695 0.022868009 -0.001785913 -0.001238193 -0.003093243 0.002654202 -0.008144485 0.003464213 0.020177590 -0.014696512 -0.002134934 0.005980686 0.006725954 0.007936966 0.009067865 -0.000646105 -0.005609850 -0.014147253 0.012599240 0.002623949 0.004090218 -0.019274287 0.014489429 0.029885151 -0.033088718 -0.011817981 -0.001288249 -0.014292726 -0.004552420 0.000085902 -0.008070005 -0.001172860 0.006989603 0.001819894 0.003377108 0.004742496 -0.017875830 -0.007931207 0.005975197 0.004940424 -0.013599897 -0.004915881 -0.004723747 0.013638289 0.002136257 -0.009855492 -0.004445818 0.005356344 -0.012862371 0.010457385 0.010819454 0.012683644 0.010129622 -0.029659151 0.015305050 -0.002204970 -0.000979808 0.007188992 -0.007493145 -0.005844753 -0.000489135 0.008649852 -0.008738455 0.009023956 0.000052610 -0.009493973 0.012009338 0.001224931 -0.000383439 -0.001975929 -0.005248086 0.002719908 -0.002913854 -0.001447165 -0.001949014 -0.001728068 0.006353644 -0.003721210 0.005527467 0.001554943 -0.002642526 -0.002570363 -0.002156185 0.004910081 -0.001911080 -0.003482358 0.002420781 -0.004751665 0.003262569 0.000419220 0.000061953 -0.006295690 -0.012731420 0.007760118 0.002005238 0.000176826 -0.003615458 0.004442858 -0.003473455 -0.004952012 0.000819366 -0.007577701 0.012364447 0.004055841 0.005072778 0.003468987 -0.000224591 0.005234064 -0.000823822 0.001345823 -0.000012970 0.003933306 -0.004735554 -0.003676137 -0.000058511 0.004950944 -0.004559158 0.004713204 0.000251995 0.050237695 0.011649992 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1792.91193189568 -1792.91196969562 -0.000037799936 -1792.91196957098 0.000000124641 -1792.91196992035 -0.000000349369 -1792.91196993842 -0.000000018068 -1792.91196995092 -0.000000012504 -1792.91196995192 -0.000000000996 -1792.91196995198 -0.000000000059 -1792.91196995200 -0.000000000028 -1792.91196995 9 1.785914997285e+03 -8.592570845252e+03 2.824341796191e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.709780 -88.108668 -18.749196 -14.074995 -14.010543 -13.998886 -10.019868 -10.018396 -9.981128 -9.968516 -9.963002 -9.934960 -9.934109 -9.929690 -9.929484 -9.929117 -9.926696 -9.923401 -9.923274 -9.921027 -9.920563 -9.920447 -9.916712 -9.915659 -9.188800 -7.709764 -7.014563 -7.000936 -7.000377 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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 40 41 42 Cl S O N N N C C 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 H H H -0.049015 0.241310 -0.226735 -0.296671 -0.089636 0.027438 -0.281222 -0.322214 0.148996 -0.616221 0.120513 0.111822 0.409236 -0.317083 -0.334891 -0.308149 -0.309513 -0.615118 -0.614003 -0.244674 -0.074944 -0.213584 -0.213038 -0.229917 0.195319 0.223025 0.292175 0.286053 0.276149 0.283316 0.248239 0.248067 0.228522 0.190507 0.225329 0.227095 0.190493 0.226477 0.261319 0.231618 0.231392 0.232216 0.00000 -1.70796308e+00 -2.26903015e-01 1.22248524e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3412 -0.5767 0.3107 4.3904 -145.0134 -152.9372 -149.5149 1.3834 -1.1332 -3.4419 4.1418 -3.7821 -0.3597 1.3834 -1.1332 -3.4419 -41.5547 51.6322 -64.9846 -124.0940 35.8658 -18.9790 -21.7255 46.5106 -11.8741 7.6350 -8480.0958 -6960.1263 -554.8194 370.8061 -171.9888 -141.2461 106.4245 -212.1114 199.3424 -2472.3928 -1577.9591 -1217.7250 89.9470 -102.2332 -23.2559 0 -1792.91197 7.712E-9 5.029E-6 3.0792974,-2.8118657,-0.2674317,1.0285516,-0.8424715,-2.5589969 C01 [X(C18H18Cl1N3O1S1)] -1.7079631 -0.226903 0.1222485 @ -0.000006830 0.000008238 0.000000641 -0.000001011 0.000012573 0.000001573 -0.000004897 -0.000014110 -0.000001350 -0.000007746 0.000005489 0.000001418 -0.000008355 -0.000004765 0.000005910 -0.000003475 0.000002974 -0.000000732 0.000001434 -0.000011019 -0.000003536 0.000006196 -0.000000477 -0.000000961 0.000002279 -0.000007878 -0.000000912 -0.000001331 -0.000014274 -0.000005409 0.000009363 0.000023231 0.000001434 0.000007527 -0.000003193 0.000004445 0.000006221 -0.000006410 -0.000007515 -0.000007227 0.000008613 -0.000001151 -0.000011534 0.000003692 -0.000000790 -0.000001516 -0.000001184 0.000001997 -0.000001832 0.000004064 0.000001684 0.000013205 0.000002468 0.000001532 -0.000001539 0.000004897 -0.000007510 -0.000000114 -0.000004568 0.000000940 0.000016203 -0.000008577 0.000001028 -0.000000856 0.000000150 -0.000001552 0.000000420 -0.000000801 0.000001576 -0.000002216 0.000001444 -0.000002928 -0.000002991 0.000000868 0.000003600 0.000000157 0.000000939 0.000000553 0.000001505 0.000001239 0.000001924 0.000002586 0.000000817 0.000002144 0.000001242 0.000000382 -0.000000072 0.000001349 -0.000001146 0.000000934 0.000000435 -0.000001022 -0.000002864 -0.000000689 -0.000000473 0.000000813 -0.000001172 0.000000182 -0.000000093 -0.000004724 -0.000001186 0.000003019 0.000000272 -0.000003628 -0.000000767 0.000001078 -0.000002150 0.000001887 -0.000003027 0.000000810 0.000002664 0.000002150 0.000001036 0.000000969 0.000001737 0.000001974 0.000000139 -0.000000549 -0.000000350 -0.000002562 -0.000000680 0.000000267 0.000000100 -0.000001048 0.000000865 -0.000002219 341.73009999999977 AuxInfo=1/0/N:18,19,24,22,23,16,17,20,14,8,10,15,21,13,9,12,11,7,1,6,5,4,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1/rA:42ClSO1NNN2C3CC3CC3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4s6;s5;;s2s8;s3s4s9;s6s9;s4;s9;s12;s13;s13;s5;s5;s14;s1s15s20;s16;s17;s22s23;s8;s8;s10;s10;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000063736 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H18ClN3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 341.73009999999977 0 1 AuxInfo=1/0/N:18,19,24,22,23,16,17,20,14,8,10,15,21,13,9,12,11,7,1,6,5,4,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1/rA:42ClSO1NNN2C3CC3CC3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4s6;s5;;s2s8;s3s4s9;s6s9;s4;s9;s12;s13;s13;s5;s5;s14;s1s15s20;s16;s17;s22s23;s8;s8;s10;s10;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4320.inp" -scrdir="/scratch/" chk=000063736-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 000063736 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 35 32 16 14 14 14 12 12 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 1 1 1 34.9688527 31.9720718 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 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 3 0 0 2 2 2 0 0 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 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 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| 0.000066 0.000015 0.095711 0.026517 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.077010e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2189.4020097326 292 672 292 94 94 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 42 42 42 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 0 0 0 341.73009999999977 AuxInfo=1/0/N:18,19,24,22,23,16,17,20,14,8,10,15,21,13,9,12,11,7,1,6,5,4,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1/rA:42ClSO1NNN2C3CC3CC3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4s6;s5;;s2s8;s3s4s9;s6s9;s4;s9;s12;s13;s13;s5;s5;s14;s1s15s20;s16;s17;s22s23;s8;s8;s10;s10;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.933102 0.000000 6.900323 5.087071 0.000000 6.818658 2.740809 2.352992 0.000000 9.049199 4.147100 8.937858 6.632706 0.000000 5.206864 2.738148 4.169990 2.412576 5.197267 0.000000 6.396898 1.825367 3.631415 1.407124 5.310326 1.319528 0.000000 8.921669 2.791862 7.775387 5.429787 1.481363 4.412703 4.211150 0.000000 4.620939 4.608509 2.433422 2.450717 7.671228 2.478019 2.784705 6.806887 0.000000 7.504621 1.903176 6.466347 4.168618 2.477985 2.887249 2.838172 1.539565 5.310014 0.000000 6.095278 4.120663 1.261264 1.446880 7.784184 2.910650 2.488975 6.693569 1.474353 5.318420 0.000000 4.105665 4.040871 3.698253 2.779814 6.486088 1.401753 2.336210 5.794492 1.432412 4.265194 2.516491 0.000000 8.266800 2.969588 2.768977 1.459586 7.113223 3.730604 2.496294 5.746593 3.792541 4.771617 2.484907 4.238921 0.000000 4.095007 6.026640 2.920629 3.766818 8.939770 3.764174 4.202110 8.158940 1.418597 6.644507 2.504620 2.470854 4.984481 0.000000 2.780592 5.164090 4.894908 4.202955 6.833876 2.429700 3.626648 6.430127 2.465999 4.935950 3.815612 1.423330 5.661740 2.844179 0.000000 9.036268 3.543531 3.403743 2.479023 7.579770 4.562009 3.361755 6.193964 4.616113 5.333697 3.325821 5.082354 1.411430 5.727004 6.471775 0.000000 9.042359 3.525175 3.420519 2.479685 7.500464 4.557663 3.354632 6.102965 4.624602 5.325630 3.336316 5.084465 1.411373 5.739710 6.474425 2.458365 0.000000 10.433595 5.222257 10.184866 7.848042 1.477550 6.579542 6.583301 2.465108 9.044254 3.768303 9.070867 7.890926 8.167494 10.334887 8.255425 8.480851 8.522691 0.000000 8.806435 4.801321 9.270224 7.053777 1.478013 5.433766 5.719735 2.472630 7.843520 3.125342 8.093415 6.604419 7.653316 9.031038 6.789259 8.342515 7.884739 2.448304 0.000000 2.791087 6.823715 4.322879 4.900937 9.195364 4.253155 5.028200 8.619320 2.451050 7.091469 3.795747 2.851605 6.226428 1.403867 2.473776 6.975947 6.987010 10.615529 9.168730 0.000000 1.821997 6.427434 5.108544 5.040232 8.218734 3.700381 4.763771 7.825945 2.798989 6.326446 4.273341 2.427812 6.475935 2.424096 1.398598 7.261682 7.268423 9.638789 8.122559 1.418806 0.000000 10.429732 4.455603 4.430092 3.769617 8.361323 5.887358 4.629263 6.917299 5.950051 6.301471 4.582497 6.460729 2.436232 7.006076 7.861868 1.411840 2.831831 9.108214 9.175482 8.301220 8.643954 0.000000 10.435035 4.441006 4.442981 3.770038 8.289665 5.884000 4.624091 6.836124 5.956648 6.294624 4.590115 6.462402 2.436143 7.016477 7.864068 2.831675 1.411901 9.147012 8.762566 8.310536 8.649639 2.450997 0.000000 11.063715 4.839836 4.869617 4.271311 8.690189 6.446857 5.144528 7.211883 6.518923 6.729011 5.099941 7.050453 2.811738 7.570563 8.472965 2.448877 2.448981 9.423298 9.368118 8.895145 9.261093 1.414452 1.414415 0.000000 9.437664 2.914451 7.849764 5.531018 2.169822 4.803879 4.440014 1.120016 7.079052 2.191885 6.838679 6.173701 5.686277 8.446289 6.902204 6.254687 5.779497 2.946528 2.681415 8.988565 8.274843 6.845381 6.415373 6.917995 0.000000 9.578563 2.965120 7.997618 5.657263 2.104702 4.924913 4.554845 1.106013 7.230660 2.170559 6.984005 6.313737 5.791832 8.606880 7.038912 5.989494 6.235932 2.526406 3.390915 9.148334 8.422984 6.590175 6.814198 6.977407 1.790145 0.000000 7.139356 2.478348 6.581027 4.383065 2.767102 2.867305 3.050249 2.194915 5.256040 1.099495 5.407219 4.140066 5.110917 6.526334 4.673090 5.490445 5.900192 3.957694 3.598959 6.876013 6.046558 6.548260 6.894386 7.180161 3.114686 2.504777 0.000000 6.846557 2.455749 6.402403 4.227244 2.793682 2.587668 2.864959 2.219341 5.003841 1.099799 5.208574 3.854891 5.029700 6.264436 4.369570 5.823011 5.467142 4.238151 2.893721 6.592964 5.750236 6.865181 6.566927 7.192207 2.593215 3.113298 1.789579 0.000000 4.971923 6.636267 2.597991 4.116428 9.833728 4.638527 4.846708 8.958084 2.164451 7.470414 2.692208 3.451358 5.107594 1.094613 3.938505 5.769039 5.785626 11.208160 9.962302 2.181078 3.430016 6.935001 6.948811 7.457357 9.187041 9.351420 7.392660 7.147467 0.000000 2.937252 5.209304 5.841460 4.817794 6.174181 2.640193 3.954295 5.985367 3.451655 4.577893 4.688342 2.174714 6.245352 3.936460 1.092329 7.038016 7.038069 7.579884 6.055566 3.470145 2.186086 8.415812 8.415875 9.026130 6.534020 6.653497 4.250553 3.945617 5.030687 0.000000 8.666865 3.749003 3.549921 2.690333 7.574623 4.432325 3.408084 6.278601 4.467006 5.327130 3.370454 4.878477 2.173350 5.525026 6.185011 1.094728 3.444394 8.468104 8.429259 6.694444 6.945326 2.186881 3.926273 3.447116 6.528901 6.010158 5.260525 5.878210 5.617803 6.737334 0.000000 8.678401 3.719076 3.578116 2.691793 7.434783 4.425023 3.396295 6.120094 4.482705 5.313642 3.388836 4.882789 2.173516 5.548341 6.190336 3.444537 1.094719 8.542689 7.612803 6.714936 6.958070 3.926421 2.186788 3.447090 5.704685 6.438053 5.993218 5.241268 5.647772 6.737952 4.338625 0.000000 10.714027 5.198282 10.152808 7.826211 2.123649 6.712167 6.621545 2.693805 9.128316 3.925322 9.077578 8.035471 8.060979 10.436435 8.474000 8.190813 8.526045 1.104255 3.401526 10.776650 9.853996 8.762894 9.076037 9.186659 3.337408 2.294056 3.928708 4.625269 11.274397 7.854438 8.095379 8.685512 0.000000 11.216770 5.529151 10.572975 8.224372 2.181074 7.162650 7.031879 2.825313 9.595222 4.303454 9.509162 8.508652 8.400902 10.920607 8.963696 8.748428 8.585055 1.119534 2.798714 11.277320 10.354548 9.244456 9.090404 9.406275 2.884013 2.879820 4.712270 4.734245 11.752478 8.338768 8.861026 8.575152 1.801129 0.000000 10.622464 6.156531 11.004738 8.696030 2.118575 7.214741 7.377787 3.411130 9.691101 4.542741 9.849202 8.455012 9.121260 10.922268 8.652849 9.456928 9.511555 1.104720 2.668043 11.077591 10.003991 10.141784 10.192538 10.490366 3.924240 3.560564 4.602650 4.871896 11.847057 7.872107 9.389234 9.486895 1.785969 1.797467 0.000000 9.055700 5.808962 10.177125 7.997487 2.118975 6.204389 6.630609 3.416326 8.599062 4.033563 8.971025 7.288313 8.670647 9.717272 7.290227 9.334440 8.953098 2.668931 1.104313 9.722204 8.576544 10.200788 9.854057 10.441178 3.732433 4.208541 4.302420 3.780648 10.694540 6.442089 9.354122 8.672133 3.657892 3.116324 2.410186 0.000000 9.568162 5.088441 9.604013 7.390442 2.174499 6.016319 6.145159 2.824675 8.356147 3.691290 8.485105 7.207499 7.847905 9.569656 7.495443 8.596190 7.884272 2.789549 1.119891 9.788705 8.815977 9.311195 8.660251 9.339818 2.576250 3.720079 4.381494 3.447416 10.449858 6.838896 8.815251 7.550798 3.812148 2.676729 3.108786 1.800645 0.000000 7.798679 4.453887 8.515403 6.398651 2.132800 4.624323 5.060605 2.716338 6.959856 2.798029 7.319375 5.698701 7.146718 8.090378 5.815081 7.953077 7.398364 3.406625 1.103035 8.175186 7.120592 8.894049 8.403181 9.097803 2.932619 3.765467 3.293919 2.210814 9.039910 5.087405 8.037565 7.041667 4.235484 3.823965 3.660045 1.780427 1.799115 0.000000 2.912989 7.906853 5.010358 5.890182 10.248177 5.345832 6.103092 9.703539 3.449198 8.176972 4.684090 3.944461 7.157742 2.181552 3.454950 7.870042 7.883112 11.669905 10.184376 1.093069 2.185269 9.160012 9.171262 9.747308 10.071692 10.235906 7.942460 7.660414 2.537027 4.364069 7.574229 7.598270 11.836118 12.343649 12.102169 10.699895 10.807660 9.174098 0.000000 11.113641 5.201409 5.192647 4.650483 8.919900 6.659235 5.447801 7.504012 6.716297 6.959967 5.394466 7.223936 3.429321 7.720009 8.590751 2.174173 3.926945 9.557163 9.852815 8.997330 9.352461 1.095125 3.443911 2.180816 7.511619 7.039241 7.095302 7.624931 7.616369 9.130749 2.518644 5.021512 9.097189 9.715930 10.584946 10.847983 10.028144 9.637912 9.827665 0.000000 11.122544 5.179267 5.212201 4.651151 8.800463 6.654036 5.440066 7.370869 6.726731 6.949028 5.406007 7.226663 3.429261 7.736817 8.594397 3.926814 2.174229 9.622750 9.161565 9.012646 9.361855 3.443907 1.095150 2.180751 6.804816 7.408158 7.655168 7.143592 7.638730 9.130926 5.021390 2.518462 9.626701 9.454500 10.671168 10.263508 8.933299 8.821698 9.846331 4.349733 0.000000 12.155243 5.779217 5.851648 5.366823 9.461490 7.524316 6.215494 7.981116 7.597918 7.637878 6.165699 8.145932 3.907253 8.616294 9.568372 3.440647 3.440694 10.084550 10.169777 9.956088 10.350063 2.179074 2.178976 1.095515 7.628642 7.672808 8.108690 8.143195 8.449310 10.114304 4.353481 4.353329 9.810813 9.987317 11.171527 11.246942 10.075402 9.970336 10.786185 2.511529 2.511324 0.000000 C18H18ClN3OS 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 0 0 0 341.73009999999977 AuxInfo=1/0/N:18,19,24,22,23,16,17,20,14,8,10,15,21,13,9,12,11,7,1,6,5,4,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1/rA:42ClSO1NNN2C3CC3CC3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4s6;s5;;s2s8;s3s4s9;s6s9;s4;s9;s12;s13;s13;s5;s5;s14;s1s15s20;s16;s17;s22s23;s8;s8;s10;s10;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1806589 0.1425697 0.0829728 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= 17766 NPrTT= 88966 LenC2= 14383 LenP2D= 43406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.44D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 268 268 270 271 271 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1792.44062099130 -1791.68819684783 0.752424143473 -1792.48204138871 -0.793844540879 -1792.83201785361 -0.349976464903 -1792.82497914138 0.007038712231 -1792.90105846919 -0.076079327816 -1792.91167017646 -0.010611707269 -1792.91186400818 -0.000193831713 -1792.91196952274 -0.000105514564 -1792.91197492998 -0.000005407242 -1792.91196835755 0.000006572428 -1792.91196807865 0.000000278901 -1792.91196876222 -0.000000683564 -1792.91196903099 -0.000000268777 -1792.91196910368 -0.000000072688 -1792.91196910669 -0.000000003007 -1792.91196910695 -0.000000000260 -1792.91196910697 -0.000000000027 -1792.91196910697 0.000000000008 -1792.91196911 19 1.785914955214e+03 -8.592570376110e+03 2.824341442057e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855173. IVT= 278410 IEndB= 278410 NGot= 939524096 MDV= 24245656 LenX= 24245656 LenY= 24159951 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= 42778 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927589368. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.86D-14 1.00D-09 XBig12= 6.96D+02 1.73D+01. AX will form 126 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 1 Test12= 1.86D-14 1.00D-09 XBig12= 3.24D+02 3.56D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 2 Test12= 1.86D-14 1.00D-09 XBig12= 1.17D+00 1.06D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 3 Test12= 1.86D-14 1.00D-09 XBig12= 1.21D-03 4.74D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 96 vectors produced by pass 4 Test12= 1.86D-14 1.00D-09 XBig12= 4.52D-07 6.23D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 17 vectors produced by pass 5 Test12= 1.86D-14 1.00D-09 XBig12= 3.91D-11 5.39D-07. 3 vectors produced by pass 6 Test12= 1.86D-14 1.00D-09 XBig12= 7.89D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 620 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 337.322 -39.704 305.455 2.529 1.977 152.924 581.400 -86.428 571.701 4.322 8.910 287.636 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4559.700S Thu Jun 1 10:06:29 2017 -100.70978 -88.10867 -18.74920 -14.07499 -14.01055 -13.99888 -10.01987 -10.01840 -9.98113 -9.96852 -9.96300 -9.93496 -9.93411 -9.92969 -9.92949 -9.92912 -9.92670 -9.92340 -9.92327 -9.92103 -9.92056 -9.92045 -9.91671 -9.91566 -9.18881 -7.70977 -7.01457 -7.00094 -7.00038 -5.73307 -5.72737 -5.71961 -0.97067 -0.92095 -0.85804 -0.84400 -0.81658 -0.78563 -0.77345 -0.74237 -0.70778 -0.70041 -0.69150 -0.68413 -0.66370 -0.64225 -0.61029 -0.60398 -0.57012 -0.56513 -0.56464 -0.55290 -0.52491 -0.51525 -0.50145 -0.47111 -0.45478 -0.44064 -0.43928 -0.43574 -0.43446 -0.41929 -0.40665 -0.40350 -0.40284 -0.40222 -0.39040 -0.38965 -0.38852 -0.36833 -0.35703 -0.35375 -0.35116 -0.34933 -0.34289 -0.34083 -0.33948 -0.33134 -0.32936 -0.32248 -0.32196 -0.31289 -0.30193 -0.29986 -0.27504 -0.26699 -0.24720 -0.24126 -0.23448 -0.23120 -0.23001 -0.22199 -0.20560 -0.16862 -0.08644 -0.07695 -0.05854 -0.05076 -0.02407 -0.02192 -0.00617 0.00835 0.01064 0.07266 0.07501 0.07855 0.09638 0.10163 0.10645 0.10900 0.11102 0.12056 0.12237 0.12823 0.12995 0.13343 0.13750 0.13972 0.14134 0.14422 0.14769 0.15441 0.16269 0.17202 0.17731 0.17897 0.18412 0.19268 0.20297 0.20480 0.20950 0.21103 0.21373 0.22373 0.22970 0.23119 0.24536 0.25357 0.25581 0.25923 0.26210 0.26688 0.27330 0.27478 0.27985 0.28427 0.29557 0.30053 0.30189 0.30798 0.31165 0.31885 0.32410 0.32837 0.33035 0.33463 0.33734 0.34030 0.34448 0.34906 0.35225 0.35618 0.36207 0.36360 0.36999 0.37502 0.37813 0.38222 0.39355 0.39492 0.39659 0.40181 0.41074 0.41600 0.41952 0.42504 0.43045 0.44361 0.45414 0.45966 0.46485 0.47386 0.47500 0.48875 0.49217 0.51111 0.52700 0.53106 0.53423 0.54509 0.58846 0.58894 0.59710 0.60422 0.61065 0.61688 0.62252 0.63248 0.63645 0.64523 0.65053 0.66089 0.67500 0.68154 0.68957 0.70262 0.71371 0.72582 0.73522 0.75903 0.77100 0.77962 0.79043 0.82915 0.84315 0.84515 0.85565 0.86016 0.87549 0.89733 0.90835 0.91006 0.91722 0.93114 0.93727 0.94716 0.95147 0.97143 0.98495 0.99957 1.00926 1.01331 1.01919 1.02794 1.03449 1.05672 1.07240 1.09004 1.10111 1.11089 1.11713 1.12426 1.13224 1.15197 1.15657 1.16972 1.18908 1.20510 1.21909 1.24818 1.25753 1.30405 1.32622 1.36209 1.42238 1.47283 1.48657 1.49966 1.51847 1.72600 5.14528 5.16117 5.30845 5.86832 5.90259 5.90341 7.44905 8.81051 22.26012 22.35160 22.43388 22.48053 22.49813 22.52050 22.54663 22.55862 22.55908 22.58603 22.59274 22.62161 22.63757 22.65579 22.67488 22.68552 22.75999 22.76478 31.51032 31.52400 31.56164 41.56673 191.70945 217.71296 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 40 41 42 Cl S O N N N C C 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 H H H -0.049011 0.241239 -0.226709 -0.296585 -0.089656 0.027491 -0.281356 -0.322223 0.149022 -0.616121 0.120491 0.111743 0.409240 -0.317028 -0.334858 -0.308197 -0.309445 -0.615169 -0.613920 -0.244681 -0.074957 -0.213564 -0.213049 -0.229919 0.195323 0.223027 0.292158 0.286031 0.276122 0.283316 0.248246 0.248052 0.228534 0.190507 0.225334 0.227087 0.190493 0.226446 0.261327 0.231606 0.231397 0.232214 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 S O N N N C C C C C C C C C C C C C C C C C C -0.049011 0.241239 -0.226709 -0.296585 -0.089656 0.027491 -0.281356 0.096127 0.149022 -0.037932 0.120491 0.111743 0.409240 -0.040906 -0.051541 -0.059951 -0.061393 0.029206 0.030106 0.016646 -0.074957 0.018042 0.018348 0.002295 0.00000 -1.69657783e+00 -2.57954409e-01 1.94475679e-01 3.37321757e+02 -3.97037106e+01 3.05455260e+02 2.52929082e+00 1.97739272e+00 1.52923693e+02 -5.1932 -3.1585 -0.0024 -0.0014 -0.0005 3.7522 11.1609 18.9057 22.1022 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.8797 18.7663 21.9883 29.2210 36.6781 58.7421 77.7810 88.1910 94.6344 97.0566 136.0977 141.7153 178.5572 190.7817 212.8471 220.1917 235.8268 244.2717 270.9836 288.6351 294.0624 317.3729 347.1399 361.2564 406.3789 413.3355 424.8873 431.9838 441.8386 458.7273 490.9720 541.6752 575.2042 578.2099 594.6772 612.3641 644.3055 649.6694 677.5122 688.9500 693.7712 695.9752 757.0998 774.6528 776.9397 815.2899 817.5453 837.7936 844.0809 889.2485 890.6517 916.1544 928.7660 975.0137 980.0200 990.0883 997.9895 1003.1360 1017.8082 1022.4579 1034.3566 1044.7860 1062.1733 1067.2584 1078.1351 1090.1848 1112.6924 1116.7522 1145.7209 1173.1870 1173.8098 1180.2556 1206.1071 1223.7219 1229.2102 1247.8249 1257.4778 1265.4231 1283.3933 1301.5121 1309.5324 1370.9428 1382.6966 1382.8278 1411.8734 1420.5523 1438.4426 1440.9185 1443.8531 1449.7709 1462.3465 1467.7769 1476.2208 1478.1440 1479.8985 1485.7665 1518.7351 1550.4684 1599.5209 1602.2925 1607.5839 1622.3296 2853.9870 2855.9781 2872.0642 3022.5841 3030.0416 3033.1824 3061.7189 3080.8910 3088.7693 3132.9135 3143.2294 3143.4199 3153.9743 3157.5940 3163.5011 3173.6877 3180.9784 3185.6253 2.4678 4.3476 4.8111 7.5593 4.9328 5.8825 4.4501 2.0073 9.6326 5.1267 6.3270 5.1848 3.8797 6.1311 1.0898 2.5384 1.6982 7.6286 4.1038 6.4858 8.9113 5.5571 2.7261 7.5195 2.8067 4.0289 4.9053 4.3713 2.6072 4.1611 4.0055 10.9441 5.8641 6.6600 9.8581 6.3967 9.9941 6.1308 5.0128 6.3591 6.8841 1.9186 1.9900 1.1721 3.2774 4.6688 4.5367 1.5886 1.2485 5.7728 1.5344 3.7244 1.9613 1.3896 1.3377 6.2338 1.3286 1.3715 3.0898 2.4492 1.5868 3.4057 1.9480 2.6295 1.5260 1.2862 1.8197 1.2845 1.5545 3.3039 1.0564 1.3262 2.2892 1.6941 3.2918 1.4036 1.5983 2.4507 5.2066 1.3026 1.3198 1.3545 9.9509 9.9607 4.9835 1.1391 2.2043 1.1141 1.1502 2.7070 1.0503 1.0596 1.0528 2.3514 1.0928 1.0550 10.6051 8.6789 6.6146 7.6970 6.4198 11.2836 1.0598 1.0631 1.0605 1.0732 1.0837 1.0780 1.0573 1.1010 1.1004 1.0852 1.0892 1.1081 1.0931 1.0892 1.0974 1.1017 1.0964 1.0938 0.0001 0.0009 0.0014 0.0038 0.0039 0.0120 0.0159 0.0092 0.0508 0.0285 0.0690 0.0614 0.0729 0.1315 0.0291 0.0725 0.0556 0.2682 0.1775 0.3184 0.4540 0.3298 0.1936 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