Gaussian 09 GINC-KIMIK2035 CBGUSER 000035539 EM64L-G09RevD.01 5-May-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 326.30979999999977 0 1 AuxInfo=1/0/N:19,20,25,14,15,16,17,23,24,10,11,12,13,21,22,5,6,18,7,8,9,2,4,3,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2,24.2/rA:40SN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s2s4s5;s2s3s6;s1s3s4;s5;s5;s6;s6;s10;s11;s12;s13;s1;s14s15;s16s17;s18;s18;s21;s22;s23s24;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25271.inp" -scrdir="/scratch/" chk=000035539.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 000035539 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 32 14 14 14 12 12 12 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 31.9720718 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 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 0 2 2 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 9 18 7 8 8 9 7 9 7 10 11 8 12 13 14 26 15 27 16 28 17 29 19 30 19 31 20 32 20 33 21 22 34 35 23 36 24 37 25 38 25 39 40 1.7806 1.7872 1.3395 1.3428 1.3428 1.3426 1.3394 1.3428 1.4469 1.3949 1.3948 1.4393 1.3987 1.3987 1.395 1.0873 1.3949 1.0874 1.395 1.0875 1.3949 1.0875 1.3947 1.0861 1.395 1.0862 1.3948 1.0861 1.3949 1.0861 1.3924 1.3924 1.086 1.0861 1.395 1.0871 1.3949 1.0871 1.3946 1.0861 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 8 7 7 7 10 8 8 12 2 2 4 2 2 3 1 1 3 5 5 14 5 5 15 6 6 16 6 6 17 10 10 19 11 11 19 12 12 20 13 13 20 1 1 21 14 14 15 16 16 17 18 18 23 18 18 24 21 21 25 22 22 25 23 23 24 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 18 8 9 9 10 11 11 12 13 13 4 5 5 3 6 6 3 4 4 14 26 26 15 27 27 16 28 28 17 29 29 19 30 30 19 31 31 20 32 32 20 33 33 21 22 22 15 34 34 17 35 35 23 36 36 24 37 37 25 38 38 25 39 39 24 40 40 101.318 113.0748 113.3741 113.0802 120.0012 119.9972 120.0016 120.2726 120.2682 119.4592 127.2085 116.4068 116.3847 126.6319 116.6825 116.6856 116.6798 116.6896 126.6305 119.9985 121.7649 118.234 120.0017 121.7773 118.2182 120.2741 121.5434 118.1799 120.2712 121.5479 118.1784 120.0002 120.0203 119.9794 119.9958 120.0216 119.9825 119.9924 120.0201 119.9873 119.9952 120.0226 119.9821 119.8491 119.8134 120.3375 120.0022 120.0027 119.9951 120.008 120.0023 119.9898 119.8359 121.1823 118.9818 119.8282 121.2038 118.968 119.9959 120.0018 120.0022 119.9991 120.0071 119.9938 120.0033 120.0023 119.9943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 9 9 8 8 7 7 9 9 8 8 9 9 7 7 10 10 11 11 7 7 11 11 7 7 10 10 12 12 13 13 8 8 13 13 8 8 12 12 5 5 26 26 5 5 27 27 6 6 28 28 6 6 29 29 10 10 30 30 11 11 31 31 12 12 32 32 13 13 33 33 1 1 22 22 1 1 21 21 18 18 36 36 18 18 37 37 21 21 38 38 22 22 39 39 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 9 9 18 18 7 7 8 8 8 8 9 9 7 7 9 9 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 3 4 21 22 4 5 3 6 2 6 1 4 2 5 1 3 2 4 2 4 14 26 14 26 15 27 15 27 2 3 2 3 16 28 16 28 17 29 17 29 19 30 19 30 19 31 19 31 20 32 20 32 20 33 20 33 15 34 15 34 14 34 14 34 17 35 17 35 16 35 16 35 23 36 23 36 24 37 24 37 25 38 25 38 25 39 25 39 24 40 24 40 23 40 23 40 -150.0106 30.0034 90.0011 -90.0211 0.0244 179.9979 -0.0256 179.9601 0.0244 -179.9613 179.994 -0.0215 -0.0221 -179.9956 -179.9952 0.0204 -29.9943 149.9821 149.9926 -30.0309 179.9898 -0.616 0.0028 179.397 -179.9899 -0.6121 -0.0029 179.3749 29.9906 -150.0222 -150.0116 29.9756 179.9891 0.5869 -0.0087 -179.411 -179.9881 0.5984 0.0098 -179.4037 -0.0043 179.8693 -179.4197 0.4538 0.0045 179.8657 -179.3952 0.4659 0.0031 -179.8669 179.4252 -0.4448 -0.0052 -179.8674 179.4277 -0.4344 0.0059 179.9994 -179.8677 0.1258 -0.006 -179.9995 -179.8672 0.1393 0.0016 179.9959 179.8716 -0.1341 -0.0005 -179.9949 179.8617 -0.1326 179.9794 -0.0539 0.0017 179.9684 -179.9738 0.0366 0.0039 -179.9857 -0.0078 179.973 -179.9753 0.0056 -0.0034 -179.96 179.9864 0.0298 0.0083 179.9687 -179.9726 -0.0122 -0.0027 -179.963 179.954 -0.0064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 216 240 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 40 40 40 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= 17020 NPrTT= 87305 LenC2= 14233 LenP2D= 44056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 8.90D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00569 0.00825 0.01228 0.01904 0.01942 0.01946 0.02010 0.02102 0.02117 0.02132 0.02139 0.02143 0.02153 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02161 0.02162 0.02167 0.02171 0.02183 0.02267 0.02337 0.02471 0.02496 0.03203 0.04529 0.05423 0.14042 0.15880 0.15983 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16009 0.16009 0.20994 0.21985 0.21993 0.22000 0.22001 0.22009 0.22065 0.22818 0.23491 0.23548 0.24379 0.24735 0.24992 0.25005 0.25007 0.25050 0.25233 0.25501 0.25893 0.27492 0.28934 0.35101 0.35109 0.35113 0.35120 0.35162 0.35219 0.35257 0.35263 0.35265 0.35266 0.35268 0.35268 0.35271 0.35277 0.35339 0.38996 0.40812 0.42132 0.42232 0.42239 0.42340 0.42587 0.42843 0.45961 0.46028 0.46310 0.46418 0.46454 0.46474 0.46485 0.46489 0.46532 0.46774 0.47185 0.48721 0.51702 0.52130 0.56118 0.56484 0.57109 0.61232 RFO step: Lambda=-1.12537145D-08. 1 2 0.00122354 0.00000089 0.00000054 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 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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.45440 3.49355 2.59127 2.59622 2.59933 2.57316 2.60377 2.56138 2.79926 2.68516 2.68606 2.79966 2.68535 2.68572 2.66347 2.06712 2.66360 2.06813 2.66344 2.06701 2.66319 2.06733 2.67567 2.07022 2.67589 2.07014 2.67563 2.07023 2.67582 2.07006 2.66799 2.66813 2.07111 2.07104 2.67281 2.06840 2.67218 2.06824 2.67296 2.07011 2.67367 2.07020 2.07072 1.77421 2.03358 2.00762 2.00842 2.09982 2.09514 2.08822 2.09925 2.09645 2.08748 2.15739 2.07115 2.05464 2.15663 2.06771 2.05885 1.98828 2.09218 2.20273 2.09624 2.06878 2.11816 2.09483 2.06880 2.11956 2.09628 2.06870 2.11821 2.09587 2.06836 2.11896 2.09640 2.09273 2.09405 2.09752 2.09152 2.09414 2.09666 2.09265 2.09387 2.09706 2.09182 2.09431 2.08238 2.08903 2.11064 2.09316 2.09479 2.09523 2.09303 2.09502 2.09514 2.08425 2.09322 2.10570 2.08358 2.09384 2.10575 2.09641 2.08850 2.09828 2.09717 2.08838 2.09764 2.09430 2.09464 2.09424 -3.13132 0.01203 1.65007 -1.54203 -0.00100 3.13960 -0.00073 3.14075 0.00165 -3.13983 -3.14068 -0.00099 0.00159 -3.13901 3.13905 -0.00054 -0.00052 3.14013 -3.14140 -0.00075 -3.14070 0.00100 0.00019 -3.14131 3.14093 -0.00043 0.00005 -3.14132 0.00013 -3.14156 -3.14118 0.00031 -3.14144 0.00012 -0.00013 3.14143 3.14140 -0.00019 0.00009 -3.14151 -0.00031 3.14137 3.14118 -0.00033 -0.00015 3.14140 3.14120 -0.00042 0.00012 -3.14156 -3.14144 0.00006 -0.00004 -3.14151 3.14156 0.00008 0.00021 -3.14137 -3.14148 0.00013 0.00003 -3.14158 -3.14153 0.00005 -0.00007 3.14133 -3.14157 -0.00017 0.00003 -3.14137 3.14150 0.00011 3.09622 -0.05035 0.00578 -3.14079 -3.09752 0.04895 -0.00727 3.13920 -0.00124 3.14034 -3.13782 0.00376 0.00424 -3.13956 3.14091 -0.00288 -0.00171 -3.13939 3.13989 0.00222 0.00020 3.13788 -3.13918 -0.00150 0.00002 0.00001 -0.00002 -0.00003 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00000 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0.00000 -0.00003 -0.00002 -0.00005 -0.00007 -0.00010 -0.00006 -0.00008 0.00016 0.00009 0.00016 0.00009 0.00001 0.00003 0.00001 0.00003 0.00002 0.00006 0.00002 0.00006 0.00007 0.00009 0.00010 0.00012 0.00008 0.00010 0.00011 0.00013 -0.00002 -0.00008 -0.00004 -0.00010 -0.00003 -0.00005 -0.00008 -0.00010 -0.00005 -0.00004 -0.00006 -0.00005 -0.00003 -0.00004 -0.00005 -0.00006 0.00001 0.00001 0.00006 0.00007 0.00002 0.00001 0.00004 0.00004 0.00000 -0.00008 0.00005 -0.00004 -0.00007 -0.00007 -0.00012 -0.00013 0.00001 0.00001 0.00010 0.00009 0.00013 0.00007 0.00014 0.00008 0.00000 -0.00003 0.00001 -0.00002 -0.00007 -0.00004 -0.00001 0.00002 3.45449 3.49364 2.59123 2.59615 2.59935 2.57314 2.60374 2.56132 2.79921 2.68516 2.68606 2.79964 2.68534 2.68571 2.66347 2.06712 2.66360 2.06813 2.66343 2.06701 2.66318 2.06733 2.67567 2.07022 2.67589 2.07013 2.67564 2.07023 2.67582 2.07006 2.66793 2.66812 2.07111 2.07104 2.67284 2.06840 2.67217 2.06823 2.67294 2.07011 2.67369 2.07020 2.07072 1.77421 2.03363 2.00759 2.00846 2.09983 2.09514 2.08821 2.09927 2.09645 2.08746 2.15734 2.07120 2.05465 2.15662 2.06776 2.05881 1.98828 2.09217 2.20274 2.09625 2.06879 2.11815 2.09484 2.06882 2.11953 2.09629 2.06872 2.11818 2.09588 2.06837 2.11893 2.09640 2.09276 2.09403 2.09751 2.09155 2.09412 2.09666 2.09268 2.09385 2.09705 2.09184 2.09430 2.08226 2.08909 2.11071 2.09316 2.09479 2.09523 2.09303 2.09502 2.09514 2.08422 2.09325 2.10571 2.08355 2.09389 2.10574 2.09640 2.08852 2.09826 2.09716 2.08840 2.09762 2.09431 2.09462 2.09425 -3.13105 0.01224 1.65181 -1.54034 -0.00126 3.13940 -0.00052 3.14089 0.00166 -3.13975 -3.14098 -0.00121 0.00167 -3.13900 3.13931 -0.00036 -0.00029 3.14042 -3.14116 -0.00044 -3.14070 0.00097 0.00017 -3.14135 3.14086 -0.00053 -0.00001 -3.14140 0.00029 -3.14147 -3.14101 0.00040 -3.14143 0.00015 -0.00012 3.14146 3.14142 -0.00014 0.00011 -3.14145 -0.00024 3.14146 3.14127 -0.00021 -0.00007 3.14150 3.14131 -0.00030 0.00010 3.14154 -3.14148 -0.00003 -0.00007 -3.14157 3.14148 -0.00002 0.00016 -3.14141 -3.14154 0.00008 0.00000 3.14157 -3.14158 -0.00001 -0.00006 3.14134 -3.14151 -0.00011 0.00005 -3.14135 3.14154 0.00014 3.09622 -0.05043 0.00583 -3.14082 -3.09759 0.04888 -0.00739 3.13908 -0.00123 3.14034 -3.13772 0.00385 0.00437 -3.13948 3.14105 -0.00280 -0.00171 -3.13942 3.13990 0.00220 0.00013 3.13784 -3.13919 -0.00148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000005 0.006852 0.001224 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.732445e-08 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 R42 R43 1 1 2 2 3 3 4 4 5 5 5 6 6 6 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 9 18 7 8 8 9 7 9 7 10 11 8 12 13 14 26 15 27 16 28 17 29 19 30 19 31 20 32 20 33 21 22 34 35 23 36 24 37 25 38 25 39 40 1.828 1.8487 1.3712 1.3739 1.3755 1.3617 1.3779 1.3554 1.4813 1.4209 1.4214 1.4815 1.421 1.4212 1.4094 1.0939 1.4095 1.0944 1.4094 1.0938 1.4093 1.094 1.4159 1.0955 1.416 1.0955 1.4159 1.0955 1.416 1.0954 1.4118 1.4119 1.096 1.0959 1.4144 1.0946 1.4141 1.0945 1.4145 1.0955 1.4148 1.0955 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 7 8 7 7 7 10 8 8 12 2 2 4 2 2 3 1 1 3 5 5 14 5 5 15 6 6 16 6 6 17 10 10 19 11 11 19 12 12 20 13 13 20 1 1 21 14 14 15 16 16 17 18 18 23 18 18 24 21 21 25 22 22 25 23 23 24 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 18 8 9 9 10 11 11 12 13 13 4 5 5 3 6 6 3 4 4 14 26 26 15 27 27 16 28 28 17 29 29 19 30 30 19 31 31 20 32 32 20 33 33 21 22 22 15 34 34 17 35 35 23 36 36 24 37 37 25 38 38 25 39 39 24 40 40 101.6548 116.5157 115.0283 115.0738 120.3111 120.0427 119.6462 120.2784 120.1179 119.6037 123.6093 118.6682 117.7225 123.5657 118.4709 117.9634 113.9199 119.873 126.2071 120.1059 118.5324 121.3617 120.0249 118.5333 121.4418 120.1078 118.528 121.3643 120.0844 118.5081 121.4075 120.1149 119.9047 119.9803 120.1789 119.8355 119.9856 120.1299 119.9003 119.9699 120.1524 119.8522 119.9954 119.3117 119.6928 120.9309 119.9292 120.0227 120.0481 119.9219 120.0356 120.0425 119.4188 119.9326 120.648 119.3804 119.9682 120.6508 120.1154 119.662 120.2226 120.1589 119.6553 120.1858 119.9945 120.014 119.9911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 9 9 8 8 7 7 9 9 8 8 9 9 7 7 10 10 11 11 7 7 11 11 7 7 10 10 12 12 13 13 8 8 13 13 8 8 12 12 5 5 26 26 5 5 27 27 6 6 28 28 6 6 29 29 10 10 30 30 11 11 31 31 12 12 32 32 13 13 33 33 1 1 22 22 1 1 21 21 18 18 36 36 18 18 37 37 21 21 38 38 22 22 39 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 9 9 18 18 7 7 8 8 8 8 9 9 7 7 9 9 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 3 4 21 22 4 5 3 6 2 6 1 4 2 5 1 3 2 4 2 4 14 26 14 26 15 27 15 27 2 3 2 3 16 28 16 28 17 29 17 29 19 30 19 30 19 31 19 31 20 32 20 32 20 33 20 33 15 34 15 34 14 34 14 34 17 35 17 35 16 35 16 35 23 36 23 36 24 37 24 37 25 38 25 38 25 39 25 39 24 40 24 40 23 40 23 -179.4117 0.6895 94.5418 -88.3521 -0.057 179.8856 -0.0419 179.9518 0.0945 -179.8992 -179.9479 -0.0567 0.0908 -179.8523 179.8544 -0.0309 -0.0296 179.9165 -179.9888 -0.0428 -179.9487 0.0571 0.0107 -179.9835 179.9622 -0.0248 0.0027 -179.9843 0.0077 -179.9983 -179.9762 0.0179 -179.9914 0.0067 -0.0075 179.9906 179.989 -0.0111 0.0051 -179.995 -0.018 179.9873 179.9761 -0.0186 -0.0088 179.9891 179.9778 -0.0243 0.007 180.0017 -179.9911 0.0036 -0.0021 -179.9955 179.998 0.0046 0.0118 -179.9872 -179.9935 0.0075 0.0016 180.0007 -179.9963 0.0027 -0.004 179.9848 -179.9987 -0.0099 0.0015 -179.9872 179.9949 0.0062 177.4004 -2.8846 0.3311 -179.9539 -177.475 2.8049 -0.4168 179.8631 -0.071 179.9282 -179.7839 0.2153 0.2428 -179.8833 179.961 -0.1652 -0.0981 -179.8738 179.9027 0.127 0.0115 179.7872 -179.8617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 326.30979999999977 AuxInfo=1/0/N:19,20,25,14,15,16,17,23,24,10,11,12,13,21,22,5,6,18,7,8,9,2,4,3,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2,24.2/rA:40SN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s2s4s5;s2s3s6;s1s3s4;s5;s5;s6;s6;s10;s11;s12;s13;s1;s14s15;s16s17;s18;s18;s21;s22;s23s24;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.461695 0.000000 2.668329 2.399529 0.000000 2.668612 2.399579 2.399408 0.000000 5.035594 2.368875 4.120338 2.368538 0.000000 5.035387 2.368601 2.368621 4.120285 4.737337 0.000000 3.884070 1.339465 2.673438 1.339400 1.446901 3.558423 0.000000 3.889387 1.342787 1.342763 2.681012 3.564226 1.439273 2.237658 0.000000 1.780591 2.681104 1.342624 1.342806 3.564068 3.563963 2.237689 2.244132 0.000000 6.231980 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4.730762 7.667564 6.891559 7.402202 5.933647 8.941587 8.286968 0.000000 7.772897 5.116577 7.061559 5.101416 2.832598 7.504349 4.313899 6.449292 6.413037 2.448244 2.449194 7.386638 8.857349 1.415904 1.416021 8.642494 9.926273 7.172162 0.000000 7.664100 5.114958 5.105236 7.062961 7.502101 2.832978 6.445958 4.314496 6.421616 7.386830 8.854303 2.448395 2.448645 8.643743 9.924280 1.415884 1.415982 9.217458 9.834921 0.000000 2.822513 5.898921 4.918266 3.590850 5.432015 7.237575 4.862095 5.873789 3.678728 6.822854 4.923910 8.339077 7.656780 7.627185 5.992750 9.623724 9.039959 1.411838 7.273099 9.938816 0.000000 2.827922 5.801727 4.874255 3.482934 5.292212 7.182894 4.745882 5.806461 3.618606 6.683512 4.770275 8.269969 7.628716 7.478187 5.835710 9.563908 9.016139 1.411911 7.117509 9.899044 2.456827 0.000000 4.141771 6.889222 6.197934 4.534167 5.961148 8.467645 5.705745 7.052343 4.895395 7.327813 5.134594 9.489846 8.982705 7.909625 5.940202 10.817638 10.376334 2.440387 7.307131 11.221010 1.414390 2.832385 0.000000 4.144894 6.804828 6.162090 4.447822 5.832449 8.419862 5.605589 6.995208 4.849321 7.196669 4.985807 9.427972 8.957891 7.764444 5.780132 10.763307 10.354705 2.439685 7.150689 11.184788 2.831438 1.414057 2.450192 0.000000 4.665380 7.294682 6.731040 4.899233 6.146970 8.997542 6.036876 7.546549 5.381247 7.503957 5.163867 9.986336 9.565513 7.975486 5.833261 11.341695 10.973558 2.817580 7.245785 11.792773 2.451289 2.451860 1.414472 1.414845 0.000000 6.699611 2.483240 4.894937 4.075498 2.168053 4.425754 2.709727 3.800229 4.917270 1.093875 3.439185 4.019377 5.844455 2.188125 3.923217 5.212032 6.717767 6.971622 3.448500 6.455760 7.391789 7.263387 8.050221 7.930946 8.302338 0.000000 4.630933 4.066826 4.866705 2.452524 2.168923 6.364223 2.704868 4.933547 3.754904 3.439606 1.094406 6.916007 7.411903 3.925196 2.189473 8.324914 8.740224 3.747278 3.450254 9.145761 3.918701 3.763424 4.083256 3.932809 4.089627 4.327120 0.000000 6.656045 2.477904 4.073276 4.890161 4.419854 2.168041 3.791634 2.709177 4.915901 4.017629 5.838478 1.093814 3.438627 5.212495 6.713636 2.188084 3.923272 7.671607 6.454512 3.448560 8.287601 8.201441 9.329910 9.252144 9.772455 3.027627 6.385163 0.000000 4.497652 4.069742 2.460266 4.874089 6.368309 2.168136 4.937308 2.705767 3.770058 6.922178 7.413859 3.438612 1.093984 8.331153 8.742884 3.923898 2.188562 6.240996 9.150305 3.449192 7.032543 7.021507 8.398835 8.388828 9.000080 6.392779 7.299089 4.326229 0.000000 8.637418 4.911263 7.244573 5.874543 3.444962 6.947614 4.689392 6.271317 6.994051 2.174010 3.926551 6.428952 8.367593 1.095515 3.444339 7.481263 9.197454 8.464388 2.180632 8.810828 8.695484 8.547820 8.992848 8.848554 9.066535 2.524971 5.020701 5.368362 8.906910 0.000000 7.144264 5.877071 7.225115 4.884069 3.444237 8.323988 4.685793 7.019499 6.227295 3.925049 2.173292 8.553677 9.534117 3.444314 1.095470 9.915701 10.771035 6.074576 2.180758 10.945878 6.009771 5.854010 5.699105 5.533082 5.451719 5.018676 2.525459 7.783304 9.581418 4.349443 0.000000 8.561047 4.906792 5.875172 7.241689 6.941352 3.445028 6.263725 4.689219 6.997001 6.425138 8.361380 2.173950 3.925677 7.479223 9.192481 1.095520 3.444157 9.840860 8.807900 2.180506 10.492964 10.424820 11.637042 11.574421 12.138687 5.365090 8.899522 2.524892 5.019408 7.407282 10.273276 0.000000 7.005949 5.877945 4.890590 7.230404 8.325222 3.444494 7.020177 4.686747 6.240739 8.556985 9.533919 3.925123 2.173241 9.919516 10.771631 3.444231 1.095430 8.765072 10.948291 2.180795 9.527063 9.519085 10.900381 10.892648 11.522312 7.787789 9.579585 5.018691 2.524717 10.278423 11.701455 4.349335 0.000000 8.808537 6.187374 8.157533 6.170999 3.928581 8.549171 5.409882 7.530386 7.493461 3.440553 3.441443 8.356201 9.916692 2.181474 2.181853 9.567825 10.954284 8.105605 1.095983 10.801829 8.139675 7.983066 8.038036 7.877858 7.905787 4.356631 4.358429 7.384233 10.234154 2.511702 2.512306 9.657040 11.988802 0.000000 8.694410 6.185460 6.175084 8.158907 8.546345 3.928927 7.526700 5.410444 7.502417 8.355497 9.913251 3.440707 3.440907 9.568183 10.951790 2.181567 2.181730 10.282384 10.801144 1.095948 11.001566 10.965684 12.295843 12.262762 12.878541 7.384330 10.229389 4.356706 4.357358 9.658955 11.985971 2.511709 2.512300 11.740915 0.000000 2.939579 5.876643 4.801274 3.802745 5.655882 7.026609 4.984461 5.753120 3.727078 6.981085 5.316161 8.135845 7.375946 7.847251 6.414541 9.366852 8.716138 2.175663 7.604629 9.627929 1.094552 3.444789 2.185610 3.925948 3.446953 7.458797 4.424817 8.141522 6.746782 8.875987 6.521622 10.245355 9.169725 8.493208 10.665924 0.000000 2.949307 5.704615 4.722485 3.622472 5.418129 6.928059 4.783976 5.632424 3.622809 6.740233 5.063947 8.011633 7.325499 7.591098 6.154629 9.259316 8.673525 2.176042 7.341234 9.556472 3.444944 1.094467 3.926817 2.185270 3.447368 7.234034 4.181099 7.987350 6.727406 8.620308 6.267347 10.123092 9.156034 8.227636 10.601625 4.342657 0.000000 4.997903 7.555731 6.954259 5.302203 6.538580 9.151565 6.382182 7.759689 5.696968 7.841982 5.663322 10.134674 9.677408 8.333506 6.331236 11.453047 11.051119 3.432525 7.666597 11.873012 2.175790 3.927835 1.095454 3.444290 2.181892 8.588884 4.685658 9.948929 9.111413 9.391988 6.009644 12.248828 11.574847 8.323606 12.938627 2.514496 5.022257 0.000000 5.003019 7.419542 6.898232 5.171462 6.329906 9.073796 6.223401 7.668141 5.627287 7.624077 5.422792 10.032497 9.637295 8.088174 6.063023 11.362689 11.015866 3.431993 7.400661 11.813041 3.926936 2.175457 3.444025 1.095501 2.181873 8.390375 4.451900 9.820025 9.095791 9.146140 5.727961 12.143930 11.562711 8.047649 12.883637 5.021437 2.514077 4.351557 0.000000 5.761028 8.206616 7.787295 5.853034 6.839872 10.012200 6.904665 8.548281 6.430644 8.135071 5.712620 10.952157 10.625857 8.446700 6.154056 12.323577 12.034939 3.913359 7.564592 12.822369 3.443816 3.444017 2.179925 2.180014 1.095780 9.007833 4.697579 10.679810 10.082076 9.519472 5.588673 13.088022 12.602080 8.097429 13.911972 4.353356 4.353246 2.514005 2.513412 0.000000 0.2658438 0.1330568 0.0915977 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= 271 271 272 272 272 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 17020 NPrTT= 87305 LenC2= 14041 LenP2D= 43256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 8.50D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 273 273 273 273 273 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1369.76732474164 -1369.83560022989 -0.068275488252 -1370.08845795339 -0.252857723496 -1370.10321718114 -0.014759227752 -1370.13255658010 -0.029339398960 -1370.13543059012 -0.002874010017 -1370.13573277762 -0.000302187505 -1370.13574958266 -0.000016805036 -1370.13575999631 -0.000010413651 -1370.13586140560 -0.000101409289 -1370.13586146436 -0.000000058760 -1370.13586169922 -0.000000234860 -1370.13586186723 -0.000000168009 -1370.13586188593 -0.000000018702 -1370.13586188638 -0.000000000451 -1370.13586188645 -0.000000000066 -1370.13586188651 -0.000000000063 -1370.13586189 17 1.365995759468e+03 -7.349224520045e+03 2.541524584863e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306094. IVT= 270918 IEndB= 270918 NGot= 939524096 MDV= 73286643 LenX= 73286643 LenY= 73203258 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.80668163e-01 7.04819983e-01 -4.75466551e-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 16 7 7 7 6 6 6 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 0.013906889 -0.030756774 0.013170399 0.008386659 0.006538971 0.000013585 -0.007703362 -0.018380304 0.005388853 -0.010301409 -0.009953462 0.002737744 -0.000838130 0.001082675 0.000113445 0.010613765 -0.002285206 -0.001485311 -0.014115993 0.031522675 -0.004260931 0.025630317 -0.001272465 -0.001025946 -0.013629976 -0.011248477 -0.000274885 0.012024260 0.012765847 0.003228423 -0.017484993 -0.001829937 -0.004723608 0.005940499 0.014406454 0.003004094 0.001307320 -0.015324616 -0.004168915 0.006489002 0.007089345 0.002729672 -0.009143752 -0.000421105 -0.003310561 0.004303100 0.007776586 0.002671072 0.001843657 -0.008335893 -0.003412956 -0.003704791 0.005907090 0.002196566 -0.006125449 0.012542170 -0.001604020 0.013825424 -0.001855014 -0.002033180 0.006677520 -0.008618015 -0.010926567 -0.003393995 0.004842595 0.013635606 -0.003520319 -0.002488209 -0.010069544 -0.007803132 0.005100451 0.005236881 -0.011340628 0.003686037 -0.005538670 0.004338291 -0.005736843 0.000045474 0.001331503 -0.007228937 0.001509222 -0.006670498 0.002391766 0.000333483 -0.007036604 -0.000757076 0.001652836 0.003464622 0.005111659 0.001581745 -0.005872126 0.000239984 -0.002256537 0.003777125 0.004846746 0.001598110 0.001910719 -0.005535138 -0.002352823 -0.002849049 0.006277578 -0.000772579 0.006749445 -0.000789545 -0.000961548 0.005590889 -0.002792538 -0.000715665 0.004020075 0.000599492 0.003983199 -0.000771241 -0.002059928 -0.005945422 -0.003895907 0.003322644 0.003805312 -0.005929730 0.001618715 -0.002796052 0.031522675 0.008099067 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1370.16620348514 -1370.16623219171 -0.000028706567 -1370.16623224379 -0.000000052084 -1370.16623227730 -0.000000033508 -1370.16623231426 -0.000000036960 -1370.16623231477 -0.000000000512 -1370.16623231490 -0.000000000128 -1370.16623231491 -0.000000000013 -1370.16623231 8 1.364195127973e+03 -7.256932639849e+03 2.496530105699e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306094. IVT= 270918 IEndB= 270918 NGot= 939524096 MDV= 73286643 LenX= 73286643 LenY= 73203258 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= 41616 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 40 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|40 H 1S|2S 0.74108 1.22728 0.97884 1.00603 1.08722 0.86382 1.78947 1.79532 1.81003 0.21164 0.21127 0.20887 0.59370 0.66045 0.85001 0.25248 0.53200 0.89093 1.15972 0.83024 0.88286 0.75875 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0.51571 0.25471 0.51560 0.25336 0.51563 0.25361 0.51559 0.25329 0.51351 0.23139 0.51356 0.23183 0.51510 0.25242 0.51510 0.25233 0.51534 0.25268 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 S N N N C C C 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 0.289550 -0.068433 0.001563 0.047510 0.285138 0.291130 -0.033119 -0.050401 -0.418030 -0.352391 -0.341626 -0.351821 -0.341444 -0.230286 -0.234650 -0.230000 -0.232574 -0.164628 -0.226905 -0.226422 -0.224910 -0.219748 -0.212531 -0.216377 -0.230025 0.268636 0.284336 0.268803 0.280408 0.229773 0.230202 0.229588 0.231037 0.230765 0.231127 0.255106 0.254616 0.232480 0.232577 0.231975 0.00000 -4.32696064e-01 8.28474768e-01 -4.39853538e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0998 2.1058 -0.1118 2.3783 -117.5441 -143.9553 -151.3834 -2.8251 1.4148 0.1842 20.0835 -6.3277 -13.7558 -2.8251 1.4148 0.1842 46.0750 163.2612 41.9658 32.1068 23.7328 12.5095 -31.0156 0.2667 9.3222 -3.4304 -8460.1833 -4628.3768 -411.9805 -241.0168 -94.0190 -299.7703 9.5140 -152.9423 54.9082 -2395.6425 -1780.4720 -966.8628 11.4737 -32.5967 47.4138 0 -1370.1662323 7.122E-9 1.042E-5 14.9315725,-4.7044792,-10.2270933,-2.1003766,1.051906,0.1369138 C01 [X(C21H15N3S1)] -0.4326961 0.8284748 -0.0439854 @ 0.000003446 -0.000017066 -0.000010578 -0.000015929 -0.000043024 -0.000008974 -0.000012116 -0.000008187 0.000003735 0.000029667 -0.000007848 -0.000004766 0.000001497 -0.000010288 -0.000000898 -0.000009818 -0.000003317 0.000001494 0.000000531 0.000010803 0.000005636 0.000003361 0.000046904 0.000006332 0.000011553 0.000035282 0.000009477 -0.000006806 -0.000007566 -0.000007159 0.000009811 -0.000000712 0.000004669 -0.000002385 -0.000008256 0.000002223 -0.000001117 0.000012212 0.000001935 0.000004030 -0.000000553 0.000000574 -0.000005208 -0.000006918 -0.000005243 -0.000003339 0.000008001 0.000006892 -0.000002981 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AuxInfo=1/0/N:19,20,25,14,15,16,17,23,24,10,11,12,13,21,22,5,6,18,7,8,9,2,4,3,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2,24.2/rA:40SN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s2s4s5;s2s3s6;s1s3s4;s5;s5;s6;s6;s10;s11;s12;s13;s1;s14s15;s16s17;s18;s18;s21;s22;s23s24;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000035539 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C21H15N3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.30979999999977 0 1 AuxInfo=1/0/N:19,20,25,14,15,16,17,23,24,10,11,12,13,21,22,5,6,18,7,8,9,2,4,3,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2,24.2/rA:40SN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s2s4s5;s2s3s6;s1s3s4;s5;s5;s6;s6;s10;s11;s12;s13;s1;s14s15;s16s17;s18;s18;s21;s22;s23s24;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18129.inp" -scrdir="/scratch/" chk=000035539-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 000035539 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 32 14 14 14 12 12 12 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 31.9720718 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 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 0 2 2 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000075 0.000024 0.141592 0.027354 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.393206e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2026.0411876528 288 672 288 89 89 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 40 40 40 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 0 326.30979999999977 AuxInfo=1/0/N:19,20,25,14,15,16,17,23,24,10,11,12,13,21,22,5,6,18,7,8,9,2,4,3,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2,24.2/rA:40SN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s2s4s5;s2s3s6;s1s3s4;s5;s5;s6;s6;s10;s11;s12;s13;s1;s14s15;s16s17;s18;s18;s21;s22;s23s24;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.539141 0.000000 2.685908 2.422640 0.000000 2.765305 2.422895 2.423165 0.000000 5.211912 2.454275 4.229010 2.447789 0.000000 5.128443 2.454180 2.449089 4.229998 4.908400 0.000000 4.018463 1.371240 2.747740 1.377856 1.481304 3.694059 0.000000 3.964693 1.373862 1.375509 2.748489 3.695998 1.481519 2.334502 0.000000 1.827989 2.712639 1.361658 1.355426 3.663749 3.669642 2.306204 2.308878 0.000000 6.496044 2.856369 5.101357 3.747928 1.420928 5.126214 2.517515 4.229830 4.823550 0.000000 5.374960 3.748219 5.086127 2.833907 1.421402 6.177093 2.514537 4.849025 4.188506 2.457131 0.000000 6.427500 2.853006 3.747851 5.099309 5.122533 1.421024 4.223901 2.517374 4.826194 4.938482 6.509725 0.000000 5.257918 3.749591 2.839683 5.090826 6.178897 1.421219 4.849960 2.515517 4.200360 6.514104 7.364419 2.456525 0.000000 7.663964 4.265751 6.476123 4.900279 2.452491 6.505810 3.809091 5.639036 6.086848 1.409448 2.831038 6.204889 7.904871 0.000000 6.741984 4.906132 6.463899 4.243417 2.451963 7.360305 3.806636 6.115905 5.597855 2.829580 1.409518 7.512984 8.617342 2.451643 0.000000 7.578955 4.262390 4.901665 6.474748 6.501466 2.452581 5.633146 3.809093 6.091464 6.203379 7.900103 1.409430 2.830159 7.391900 8.860761 0.000000 6.618053 4.906467 4.248968 6.467867 7.360726 2.452351 6.115464 3.807597 5.609435 7.515806 8.616400 2.829695 1.409300 8.864236 9.812592 2.451503 0.000000 1.848706 5.284188 4.112985 2.945925 5.070608 6.512517 4.315402 5.152179 2.850374 6.481114 4.730762 7.667564 6.891559 7.402201 5.933646 8.941587 8.286968 0.000000 7.772896 5.116577 7.061559 5.101416 2.832598 7.504349 4.313899 6.449292 6.413037 2.448244 2.449194 7.386637 8.857349 1.415903 1.416021 8.642494 9.926274 7.172162 0.000000 7.664100 5.114959 5.105237 7.062961 7.502101 2.832978 6.445958 4.314496 6.421616 7.386830 8.854304 2.448395 2.448645 8.643743 9.924280 1.415884 1.415983 9.217458 9.834921 0.000000 2.822513 5.898921 4.918266 3.590850 5.432014 7.237576 4.862095 5.873789 3.678728 6.822854 4.923910 8.339077 7.656781 7.627186 5.992750 9.623724 9.039960 1.411838 7.273099 9.938817 0.000000 2.827922 5.801727 4.874255 3.482934 5.292212 7.182894 4.745882 5.806461 3.618606 6.683512 4.770274 8.269969 7.628717 7.478187 5.835709 9.563908 9.016140 1.411912 7.117509 9.899045 2.456827 0.000000 4.141771 6.889221 6.197933 4.534167 5.961147 8.467645 5.705745 7.052344 4.895395 7.327814 5.134594 9.489846 8.982705 7.909626 5.940202 10.817638 10.376334 2.440387 7.307131 11.221011 1.414389 2.832385 0.000000 4.144894 6.804828 6.162090 4.447823 5.832448 8.419862 5.605590 6.995208 4.849321 7.196669 4.985806 9.427972 8.957892 7.764444 5.780132 10.763307 10.354706 2.439686 7.150688 11.184789 2.831438 1.414057 2.450191 0.000000 4.665380 7.294682 6.731039 4.899232 6.146969 8.997541 6.036876 7.546549 5.381246 7.503957 5.163867 9.986336 9.565513 7.975486 5.833261 11.341694 10.973558 2.817580 7.245785 11.792773 2.451288 2.451859 1.414471 1.414844 0.000000 6.699611 2.483240 4.894937 4.075498 2.168053 4.425755 2.709727 3.800229 4.917270 1.093874 3.439185 4.019377 5.844455 2.188125 3.923216 5.212032 6.717768 6.971621 3.448500 6.455761 7.391789 7.263386 8.050221 7.930946 8.302338 0.000000 4.630933 4.066826 4.866705 2.452524 2.168923 6.364224 2.704869 4.933548 3.754903 3.439607 1.094406 6.916008 7.411904 3.925196 2.189473 8.324914 8.740224 3.747278 3.450254 9.145761 3.918701 3.763423 4.083256 3.932808 4.089627 4.327120 0.000000 6.656045 2.477904 4.073276 4.890160 4.419854 2.168041 3.791633 2.709177 4.915901 4.017628 5.838477 1.093814 3.438628 5.212495 6.713635 2.188085 3.923273 7.671606 6.454511 3.448561 8.287601 8.201441 9.329910 9.252144 9.772454 3.027627 6.385162 0.000000 4.497652 4.069742 2.460266 4.874088 6.368309 2.168136 4.937307 2.705767 3.770058 6.922178 7.413859 3.438612 1.093984 8.331153 8.742884 3.923898 2.188562 6.240995 9.150304 3.449192 7.032544 7.021507 8.398834 8.388828 9.000080 6.392779 7.299089 4.326229 0.000000 8.637418 4.911263 7.244573 5.874544 3.444962 6.947614 4.689392 6.271317 6.994051 2.174010 3.926551 6.428952 8.367593 1.095515 3.444339 7.481263 9.197455 8.464388 2.180632 8.810828 8.695484 8.547819 8.992848 8.848554 9.066534 2.524971 5.020701 5.368361 8.906910 0.000000 7.144265 5.877071 7.225115 4.884070 3.444237 8.323988 4.685793 7.019499 6.227295 3.925049 2.173292 8.553677 9.534117 3.444314 1.095470 9.915700 10.771036 6.074576 2.180757 10.945878 6.009771 5.854010 5.699105 5.533082 5.451719 5.018676 2.525460 7.783303 9.581418 4.349443 0.000000 8.561047 4.906792 5.875172 7.241688 6.941352 3.445028 6.263725 4.689218 6.997001 6.425138 8.361380 2.173950 3.925677 7.479224 9.192480 1.095520 3.444157 9.840859 8.807900 2.180506 10.492964 10.424820 11.637042 11.574421 12.138686 5.365090 8.899522 2.524892 5.019408 7.407282 10.273276 0.000000 7.005948 5.877946 4.890590 7.230403 8.325223 3.444494 7.020177 4.686747 6.240740 8.556985 9.533919 3.925124 2.173241 9.919517 10.771631 3.444232 1.095430 8.765072 10.948291 2.180796 9.527063 9.519086 10.900381 10.892649 11.522312 7.787789 9.579586 5.018692 2.524717 10.278423 11.701456 4.349336 0.000000 8.808537 6.187375 8.157533 6.171000 3.928581 8.549172 5.409882 7.530386 7.493462 3.440553 3.441443 8.356201 9.916693 2.181474 2.181854 9.567825 10.954284 8.105605 1.095983 10.801829 8.139675 7.983065 8.038036 7.877858 7.905787 4.356631 4.358429 7.384232 10.234154 2.511703 2.512306 9.657040 11.988803 0.000000 8.694410 6.185460 6.175084 8.158906 8.546346 3.928926 7.526700 5.410444 7.502417 8.355497 9.913251 3.440707 3.440906 9.568183 10.951790 2.181567 2.181730 10.282384 10.801144 1.095948 11.001566 10.965685 12.295843 12.262762 12.878540 7.384330 10.229389 4.356706 4.357358 9.658955 11.985971 2.511708 2.512300 11.740916 0.000000 2.939579 5.876643 4.801274 3.802745 5.655882 7.026610 4.984461 5.753120 3.727078 6.981085 5.316161 8.135845 7.375947 7.847251 6.414541 9.366852 8.716139 2.175663 7.604628 9.627930 1.094552 3.444789 2.185610 3.925948 3.446953 7.458797 4.424817 8.141521 6.746783 8.875987 6.521622 10.245355 9.169725 8.493208 10.665924 0.000000 2.949307 5.704615 4.722485 3.622472 5.418130 6.928060 4.783977 5.632425 3.622809 6.740234 5.063947 8.011633 7.325500 7.591099 6.154629 9.259316 8.673525 2.176042 7.341234 9.556473 3.444944 1.094467 3.926817 2.185270 3.447368 7.234035 4.181099 7.987350 6.727406 8.620308 6.267348 10.123092 9.156034 8.227637 10.601626 4.342657 0.000000 4.997903 7.555731 6.954259 5.302203 6.538579 9.151565 6.382183 7.759690 5.696968 7.841982 5.663321 10.134674 9.677409 8.333506 6.331236 11.453047 11.051119 3.432526 7.666597 11.873012 2.175790 3.927835 1.095455 3.444290 2.181892 8.588884 4.685658 9.948929 9.111413 9.391988 6.009644 12.248828 11.574847 8.323606 12.938627 2.514495 5.022257 0.000000 5.003019 7.419542 6.898232 5.171463 6.329906 9.073796 6.223402 7.668141 5.627286 7.624078 5.422792 10.032498 9.637295 8.088174 6.063023 11.362689 11.015867 3.431994 7.400661 11.813042 3.926935 2.175456 3.444025 1.095501 2.181873 8.390375 4.451900 9.820025 9.095791 9.146140 5.727962 12.143930 11.562711 8.047650 12.883638 5.021437 2.514077 4.351557 0.000000 5.761028 8.206616 7.787295 5.853035 6.839871 10.012200 6.904665 8.548281 6.430643 8.135071 5.712620 10.952157 10.625857 8.446700 6.154055 12.323577 12.034939 3.913359 7.564592 12.822369 3.443816 3.444017 2.179925 2.180013 1.095780 9.007833 4.697579 10.679810 10.082076 9.519472 5.588673 13.088022 12.602080 8.097429 13.911972 4.353356 4.353246 2.514005 2.513411 0.000000 C21H15N3S 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 0 326.30979999999977 AuxInfo=1/0/N:19,20,25,14,15,16,17,23,24,10,11,12,13,21,22,5,6,18,7,8,9,2,4,3,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2,24.2/rA:40SN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s2s4s5;s2s3s6;s1s3s4;s5;s5;s6;s6;s10;s11;s12;s13;s1;s14s15;s16s17;s18;s18;s21;s22;s23s24;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2658438 0.1330568 0.0915977 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= 17020 NPrTT= 87305 LenC2= 14041 LenP2D= 43256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 8.50D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 271 273 273 273 273 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1369.82350218776 -1369.86331721476 -0.039815027001 -1370.11649741756 -0.253180202803 -1370.12875682497 -0.012259407409 -1370.16178258699 -0.033025762018 -1370.16534294086 -0.003560353872 -1370.16585777606 -0.000514835198 -1370.16587631388 -0.000018537827 -1370.16589168158 -0.000015367698 -1370.16619742058 -0.000305738994 -1370.16619729933 0.000000121247 -1370.16619779962 -0.000000500290 -1370.16619806698 -0.000000267359 -1370.16619810272 -0.000000035746 -1370.16619810403 -0.000000001302 -1370.16619810429 -0.000000000267 -1370.16619810432 -0.000000000024 -1370.16619810434 -0.000000000020 -1370.16619810 18 1.364195304652e+03 -7.256932983829e+03 2.496530293420e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306566. IVT= 271390 IEndB= 271390 NGot= 939524096 MDV= 73286171 LenX= 73286171 LenY= 73202786 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= 41616 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878047247. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 9.51D+02 1.28D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 2.46D+02 3.01D+00. 120 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 1.47D+00 1.38D-01. 120 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 1.55D-03 3.95D-03. 101 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 3.94D-07 4.88D-05. 24 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 4.66D-11 5.26D-07. 3 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 5.24D-15 8.82D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 608 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 287.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 419.454 28.714 304.837 0.725 -1.557 137.950 745.864 53.422 616.574 1.266 -4.021 259.576 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4522.400S Fri May 5 14:14:11 2017 -88.10516 -14.01637 -14.01599 -14.01255 -10.00744 -9.99519 -9.99498 -9.94534 -9.92423 -9.92386 -9.91949 -9.91942 -9.91871 -9.91804 -9.91796 -9.91739 -9.91664 -9.91362 -9.91308 -9.91296 -9.91239 -9.91230 -9.91172 -9.91076 -9.91043 -7.70655 -5.72977 -5.72413 -5.71635 -0.95202 -0.84241 -0.83982 -0.79159 -0.78217 -0.78156 -0.72719 -0.70342 -0.69562 -0.68652 -0.68111 -0.68065 -0.66426 -0.62170 -0.60328 -0.55899 -0.55736 -0.55691 -0.54656 -0.53209 -0.52906 -0.50103 -0.48751 -0.46875 -0.46580 -0.43561 -0.41890 -0.41781 -0.41460 -0.41174 -0.40448 -0.39881 -0.39772 -0.38541 -0.38327 -0.38043 -0.37698 -0.37633 -0.35089 -0.34834 -0.33829 -0.33041 -0.31875 -0.31592 -0.31419 -0.31061 -0.30927 -0.30643 -0.30403 -0.30154 -0.29624 -0.23860 -0.23709 -0.23369 -0.23314 -0.22964 -0.22702 -0.21869 -0.21753 -0.21640 -0.10688 -0.09215 -0.05722 -0.04810 -0.04360 -0.04192 -0.03358 -0.00921 0.00816 0.03299 0.05090 0.09137 0.09243 0.10207 0.10542 0.10967 0.11705 0.12417 0.12499 0.12733 0.12994 0.13221 0.13321 0.13584 0.14211 0.14765 0.14880 0.15716 0.16598 0.18164 0.18789 0.19094 0.20084 0.20893 0.20944 0.21358 0.21601 0.21785 0.23139 0.23646 0.24457 0.25677 0.25793 0.26250 0.26340 0.27004 0.27733 0.27870 0.28644 0.29070 0.29408 0.30044 0.30526 0.31235 0.31743 0.31919 0.31951 0.32666 0.33083 0.33725 0.33750 0.34086 0.34795 0.34902 0.35091 0.36003 0.36109 0.36377 0.36765 0.37345 0.37485 0.38203 0.38237 0.38317 0.38846 0.39295 0.39575 0.39793 0.39936 0.40518 0.40613 0.41030 0.41054 0.41899 0.42200 0.42747 0.42964 0.43482 0.44415 0.45626 0.45906 0.46277 0.46349 0.47948 0.48024 0.48460 0.49626 0.50878 0.51989 0.52974 0.55636 0.57318 0.57830 0.58402 0.58780 0.59421 0.59681 0.60665 0.60962 0.61805 0.62455 0.62517 0.62897 0.63757 0.65351 0.66387 0.66894 0.67842 0.68578 0.70230 0.70936 0.72113 0.72162 0.73150 0.74627 0.74721 0.76741 0.78114 0.82282 0.87213 0.88634 0.89820 0.90277 0.91075 0.91956 0.92313 0.93819 0.94561 0.96043 0.96820 0.98948 0.99052 0.99213 1.01345 1.02040 1.03581 1.04758 1.05305 1.06887 1.08425 1.11842 1.12330 1.12974 1.14703 1.17965 1.19193 1.19635 1.20669 1.24306 1.26927 1.29367 1.29894 1.34893 1.37036 1.38058 1.46806 1.48313 1.49488 1.50852 1.54522 5.13117 5.14915 5.21618 7.52321 22.28208 22.30080 22.37300 22.45196 22.49329 22.49846 22.51804 22.54137 22.55470 22.55514 22.59651 22.59787 22.62858 22.64719 22.67713 22.67878 22.68543 22.68605 22.76224 22.77113 22.77810 31.48468 31.55650 31.58304 191.79405 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 S N N N C C C 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 0.289576 -0.068413 0.001555 0.047515 0.285122 0.291149 -0.033104 -0.050402 -0.418046 -0.352385 -0.341589 -0.351847 -0.341387 -0.230278 -0.234680 -0.229996 -0.232585 -0.164668 -0.226902 -0.226428 -0.224926 -0.219755 -0.212519 -0.216365 -0.230046 0.268631 0.284317 0.268799 0.280387 0.229768 0.230207 0.229585 0.231034 0.230762 0.231129 0.255120 0.254626 0.232482 0.232571 0.231986 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 25 S N N N C C C C C C C C C C C C C C C C C C C C C 0.289576 -0.068413 0.001555 0.047515 0.285122 0.291149 -0.033104 -0.050402 -0.418046 -0.083753 -0.057272 -0.083048 -0.061000 -0.000510 -0.004473 -0.000411 -0.001550 -0.164668 0.003860 0.004701 0.030195 0.034871 0.019962 0.016207 0.001940 0.00000 4.10973794e-01 8.40446120e-01 1.49460449e-02 4.19454112e+02 2.87142866e+01 3.04836943e+02 7.25199797e-01 -1.55722470e+00 1.37950197e+02 -6.2093 -0.0011 -0.0009 -0.0008 1.0634 4.8372 10.7917 20.1903 34.7256 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.3318 20.1626 34.7098 36.2797 38.3687 64.5482 72.5855 100.2588 103.9542 150.1102 192.5574 205.9859 220.7377 229.0691 260.9617 274.8207 331.0939 370.4460 402.8353 403.9946 405.4226 411.6612 442.1967 451.3790 469.5696 495.3195 574.7170 609.9484 612.9610 615.0249 626.9925 644.5760 655.8101 677.8388 679.2353 695.1453 701.8487 704.8265 757.8418 768.9654 803.9780 805.7310 814.1170 844.7224 850.3554 865.5543 868.3527 909.1781 929.2568 958.6319 960.7775 979.2029 985.2790 989.2062 990.3187 999.7180 999.8031 1002.3875 1011.0955 1012.3208 1014.2931 1019.3707 1020.8717 1065.8834 1073.2461 1075.3611 1075.9312 1080.1051 1121.4598 1171.9521 1172.5052 1172.5709 1175.6214 1177.7689 1180.2881 1183.4459 1203.0989 1302.2934 1307.9133 1311.6848 1330.7055 1376.5998 1379.6694 1390.9050 1394.8404 1413.5843 1427.0594 1431.4034 1450.3390 1451.8114 1460.9371 1484.5684 1494.8658 1587.0513 1588.5784 1589.1317 1591.3203 1611.5763 1612.9643 3127.7436 3128.4161 3129.1248 3140.0719 3141.4544 3141.6599 3152.5831 3155.1053 3156.1421 3162.1659 3167.2936 3169.1516 3171.5701 3174.0925 3175.3015 4.0408 5.5438 5.7137 3.7345 4.0112 6.5972 5.3863 6.7054 6.2441 11.6619 4.8694 6.6057 5.4368 5.5598 6.1307 6.0961 7.9958 8.3035 2.8138 2.8498 2.8664 7.9204 3.6838 9.6946 3.6729 4.3228 8.1604 6.4787 6.5659 6.4688 7.9858 7.8570 7.2133 4.9864 6.8604 2.1604 1.7981 1.5202 1.5440 2.0398 2.3224 9.6225 7.4741 5.1480 1.2668 1.2459 1.2441 13.2860 1.3794 1.4396 1.4396 1.3901 6.4252 6.2655 6.2528 1.3771 1.3215 1.3730 1.3347 1.3337 3.3892 2.7323 2.2704 2.8072 1.5919 1.5865 2.0614 1.8757 3.9002 1.0907 1.0613 1.0539 4.6673 1.2480 1.2034 1.1147 5.4727 1.3054 1.4659 1.4133 3.9332 10.1936 4.8490 9.6093 6.7309 4.1799 2.0870 3.3649 3.9375 3.0470 2.1535 2.6266 3.2006 6.3660 6.3066 6.1846 6.4176 6.1357 6.1867 1.0854 1.0854 1.0850 1.0887 1.0894 1.0895 1.0933 1.0941 1.0944 1.0968 1.0953 1.0948 1.1013 1.0992 1.0990 0.0003 0.0013 0.0041 0.0029 0.0035 0.0162 0.0167 0.0397 0.0398 0.1548 0.1064 0.1651 0.1561 0.1719 0.2460 0.2713 0.5164 0.6714 0.2690 0.2740 0.2776 0.7908 0.4244 1.1638 0.4772 0.6249 1.5881 1.4201 1.4535 1.4417 1.8497 1.9233 1.8278 1.3499 1.8648 0.6151 0.5219 0.4450 0.5225 0.7107 0.8844 3.6806 2.9186 2.1643 0.5397 0.5499 0.5527 6.4705 0.7018 0.7795 0.7830 0.7853 3.6750 3.6123 3.6130 0.8109 0.7783 0.8128 0.8039 0.8053 2.0543 1.6728 1.3941 1.8791 1.0803 1.0809 1.4060 1.2893 2.8900 0.8827 0.8596 0.8537 3.8006 1.0200 0.9877 0.9199 4.6672 1.3044 1.4774 1.4327 4.1036 11.3813 5.4382 10.9531 7.7156 4.9211 2.5042 4.0621 4.8799 3.7839 2.7081 3.4107 4.2139 9.4471 9.3769 9.2020 9.5750 9.3890 9.4832 6.2563 6.2590 6.2595 6.3249 6.3344 6.3360 6.4019 6.4169 6.4229 6.4618 6.4738 6.4785 6.5268 6.5247 6.5288 0.0902 0.5292 0.2408 0.0429 0.2126 0.7374 0.6958 0.0369 0.2899 0.0186 0.9584 0.0806 0.3585 0.0959 0.1140 0.0563 2.6337 0.8130 0.0354 0.0059 0.0051 3.7320 0.0080 0.5159 8.4133 13.4233 2.4175 0.1927 2.0848 0.0633 32.8961 5.2973 21.7495 0.0010 8.2692 43.6823 103.5847 0.4653 54.9619 108.2206 0.0273 90.3397 5.9075 0.9756 0.2258 0.0398 0.0919 0.1896 2.9487 0.6604 6.3772 0.1910 14.6961 1.6325 0.9850 0.0255 0.1152 0.0670 0.3965 0.5119 19.9482 2.8634 25.9084 47.1366 7.8633 5.5325 0.3621 2.0773 2.3208 4.2947 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