Gaussian 09 GINC-KIMIK2074 CBGUSER 000259527 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 318.3506999999998 0 1 AuxInfo=1/0/N:20,23,18,19,21,22,14,15,16,17,7,8,9,10,6,11,4,5,12,13,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:42SSNC3C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s4;s4;s4;s5s7;s5s8;s2s3;s1;s2;s12;s12;s13;s13;s14;s15;s18s19;s16;s17;s21s22;s6;s6;s7;s8;s9;s10;s3;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1336.inp" -scrdir="/scratch/" chk=000259527.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000259527 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 32 32 14 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 1 1 1 1 31.9720718 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 6 12 11 13 5 11 30 6 7 8 9 10 24 25 9 26 10 27 28 29 31 32 14 15 16 17 18 33 19 34 21 35 22 36 20 37 20 38 39 23 40 23 41 42 1.8274 1.7639 1.824 1.7617 1.4213 1.4743 1.026 1.4881 1.4071 1.4026 1.4156 1.4087 1.1064 1.1101 1.3901 1.091 1.3949 1.0906 1.0872 1.0864 1.1138 1.1129 1.3965 1.3961 1.3982 1.3951 1.3991 1.0904 1.3992 1.0923 1.3984 1.0904 1.3993 1.0931 1.3994 1.0884 1.3991 1.0885 1.0889 1.3996 1.0888 1.3988 1.089 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 11 5 5 11 6 6 7 3 3 9 1 1 1 4 4 24 4 4 9 4 4 10 5 5 7 5 5 8 2 2 2 3 3 31 1 1 14 2 2 16 12 12 18 12 12 19 13 13 21 13 13 22 14 14 20 15 15 20 18 18 19 16 16 23 17 17 23 21 21 22 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 12 13 11 30 30 7 8 8 9 10 10 4 24 25 24 25 25 9 26 26 10 27 27 7 28 28 8 29 29 3 31 32 31 32 32 14 15 15 16 17 17 18 33 33 19 34 34 21 35 35 22 36 36 20 37 37 20 38 38 19 39 39 23 40 40 23 41 41 22 42 42 103.8648 105.54 119.0678 114.7216 113.0748 120.434 120.5623 119.0022 118.0815 122.247 119.5091 109.9114 110.0111 105.5132 112.6729 112.0912 106.35 120.812 119.6949 119.4923 120.9614 119.8829 119.1554 119.908 120.3052 119.7812 119.8041 120.7592 119.4326 107.3586 106.13 110.9912 113.9192 110.4055 107.9806 118.3978 120.0726 121.4403 116.2801 122.1806 121.4749 119.088 120.7422 120.1694 119.0805 120.6642 120.2552 119.0226 120.9858 119.9915 119.0101 120.9881 120.0017 120.0747 119.8965 120.0288 120.094 119.8352 120.0704 120.2213 119.8767 119.902 120.1526 119.8325 120.0145 120.2151 119.7289 120.0552 120.1217 119.9136 119.9646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 6 6 13 13 13 11 11 11 11 30 30 5 5 5 30 30 30 7 7 7 8 8 8 6 6 8 8 6 6 7 7 3 3 10 10 3 3 9 9 4 4 26 26 4 4 27 27 1 1 15 15 1 1 14 14 2 2 17 17 2 2 16 16 12 12 33 33 12 12 34 34 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 38 16 16 40 40 17 17 41 41 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 12 12 12 12 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 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 6 6 6 12 12 11 11 11 13 13 5 5 5 5 11 11 11 11 11 11 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 4 24 25 14 15 3 31 32 16 17 9 10 9 10 2 31 32 2 31 32 1 24 25 1 24 25 9 26 9 26 10 27 10 27 7 28 7 28 8 29 8 29 5 28 5 28 5 29 5 29 18 33 18 33 19 34 19 34 21 35 21 35 22 36 22 36 20 37 20 37 20 38 20 38 23 40 23 40 23 41 23 41 19 39 19 39 18 39 18 39 22 42 22 42 21 42 21 42 71.9877 -52.6397 -166.9707 107.0269 -76.3572 -81.9165 155.902 38.8274 -138.5263 44.3526 160.828 -23.8306 22.2745 -162.3842 173.7858 -69.0162 52.6726 -47.0234 70.1745 -168.1366 75.2005 -161.7228 -41.8016 -104.3397 18.737 138.6583 -179.8955 -0.2018 -0.3482 179.3454 179.7808 -0.0041 0.2342 -179.5508 174.8493 -4.2864 -0.6236 -179.7592 -174.7663 4.4894 0.5106 179.7663 0.546 179.6862 -179.1483 -0.0081 -0.3209 -179.5865 179.4656 0.2 176.4827 -3.3085 -0.0848 -179.8759 -176.7299 3.4024 -0.2191 179.9132 -176.8099 3.2631 0.3331 -179.5939 177.1469 -2.7507 0.1737 -179.7239 0.2823 -179.7343 -179.9254 0.0581 0.3262 -179.8833 -179.8056 -0.0151 -0.5405 179.6827 179.3873 -0.3896 -0.4757 179.8634 179.4229 -0.238 -0.1759 179.9181 179.8406 -0.0654 -0.1322 179.7738 -179.9222 -0.0162 0.2446 -179.7922 -179.9789 -0.0158 0.2706 -179.6925 179.9304 -0.0327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 252 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= 17020 NPrTT= 84793 LenC2= 13936 LenP2D= 42284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.52D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00239 0.00329 0.00435 0.00782 0.00902 0.00948 0.01433 0.01629 0.01820 0.01930 0.01959 0.02003 0.02028 0.02043 0.02061 0.02075 0.02099 0.02099 0.02100 0.02101 0.02102 0.02104 0.02107 0.02110 0.02111 0.02118 0.02119 0.02126 0.02140 0.02154 0.02175 0.02249 0.02404 0.02770 0.04948 0.06352 0.06583 0.06779 0.07635 0.11707 0.12044 0.13825 0.14416 0.15729 0.15824 0.15901 0.15943 0.15983 0.15989 0.15999 0.16002 0.16004 0.16006 0.16017 0.16038 0.16077 0.16134 0.16439 0.17767 0.20482 0.21692 0.21912 0.22024 0.22107 0.22205 0.22327 0.22713 0.22992 0.23454 0.23677 0.23933 0.24368 0.25046 0.25084 0.25848 0.27031 0.29634 0.30612 0.32236 0.32594 0.32866 0.32995 0.33355 0.34273 0.34452 0.34625 0.34712 0.34762 0.34776 0.34838 0.34949 0.34952 0.34983 0.34991 0.35051 0.35105 0.35248 0.35646 0.36388 0.40821 0.41501 0.41676 0.41771 0.41895 0.42277 0.43604 0.44200 0.44488 0.45452 0.45730 0.45783 0.45838 0.45944 0.46064 0.46156 0.46381 0.46861 0.48439 0.51590 0.61014 RFO step: Lambda=-6.98110304D-08. 1 2 3 0.00188195 0.00000130 0.00000000 0.00000071 0.00000005 0.00000005 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 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 3.67658 3.48478 3.65148 3.47990 2.66083 2.71986 1.93044 2.83648 2.68635 2.68033 2.69662 2.69073 2.08163 2.08444 2.65449 2.07269 2.66438 2.07192 2.07381 2.06895 2.08660 2.07650 2.67642 2.67495 2.68179 2.67358 2.67279 2.06980 2.67390 2.06912 2.66745 2.07098 2.67359 2.06628 2.67439 2.07082 2.67271 2.07127 2.07083 2.67396 2.07066 2.66913 2.07091 2.06971 1.73835 1.84157 2.20875 2.03106 2.02321 2.11796 2.11326 2.05194 2.07487 2.14411 2.06384 1.99038 1.83978 1.77994 1.96640 1.96820 1.90592 2.11907 2.08376 2.08026 2.12501 2.08234 2.07580 2.10697 2.08397 2.09221 2.09943 2.10883 2.07438 2.01334 1.74241 1.88193 1.96347 1.94339 1.90743 2.09341 2.09456 2.09506 2.01743 2.17371 2.09198 2.09283 2.08483 2.10546 2.09252 2.07971 2.11095 2.09501 2.09451 2.09365 2.08701 2.11918 2.07689 2.09657 2.08983 2.09677 2.09708 2.09107 2.09502 2.09230 2.09534 2.09554 2.10126 2.08324 2.09868 2.10947 2.07889 2.09466 2.08162 2.10043 2.10113 1.24270 -0.92331 -2.91355 1.53808 -1.62217 -1.36833 2.80666 0.81574 -2.93209 0.22178 -2.82512 0.34602 0.09208 -3.01996 2.07249 -2.22748 -0.07941 -0.84559 1.13763 -2.99749 1.49192 -2.69497 -0.52758 -1.64119 0.45510 2.62249 -3.12466 0.00121 0.00875 3.13461 3.13155 -0.01857 -0.00188 3.13119 -3.12292 0.02778 -0.00951 3.14119 3.12843 0.02293 0.01622 -3.08929 -0.00303 3.12941 -3.12893 0.00351 -0.01073 3.09549 3.13936 -0.03761 3.12662 -0.00322 0.00369 -3.12615 -3.12600 0.01574 -0.00309 3.13865 -3.13099 0.01735 -0.00106 -3.13591 3.13560 0.01064 0.00678 -3.11818 -0.00136 -3.13649 3.12834 -0.00680 0.00015 -3.13685 -3.14159 0.00460 -0.00368 -3.14083 3.13117 -0.00598 -0.00790 -3.13030 3.11747 -0.00493 -0.00158 -3.13925 3.13353 -0.00414 0.00218 3.13986 3.13917 -0.00634 0.00262 3.14026 3.13973 -0.00581 0.00320 -3.13444 3.12542 -0.01221 0.00001 0.00003 -0.00005 0.00003 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00008 -0.00007 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00004 -0.00001 0.00004 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 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0.00004 0.00008 0.00004 -0.00001 0.00014 0.00009 0.00005 0.00004 -0.00007 -0.00008 -0.00005 -0.00008 0.00004 0.00000 -0.00003 -0.00007 -0.00006 -0.00011 -0.00001 0.00004 0.00004 0.00009 -0.00003 -0.00008 -0.00002 -0.00007 0.00007 0.00000 0.00010 0.00003 -0.00003 0.00004 0.00002 0.00008 0.00013 0.00012 -0.00025 0.00022 0.00003 0.00001 0.00000 -0.00006 -0.00003 0.00006 -0.00003 0.00004 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00002 0.00003 0.00009 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00003 0.00001 0.00001 0.00003 0.00000 0.00001 0.00002 0.00000 0.00054 0.00008 0.00003 -0.00013 0.00000 0.00004 -0.00001 -0.00003 -0.00011 0.00012 -0.00002 0.00032 -0.00002 -0.00031 -0.00005 0.00001 0.00004 -0.00001 0.00001 0.00000 0.00004 -0.00004 0.00000 0.00005 0.00000 -0.00005 -0.00002 0.00007 -0.00005 0.00016 -0.00011 0.00013 -0.00003 -0.00010 -0.00005 -0.00015 0.00017 -0.00003 -0.00005 -0.00001 0.00007 0.00002 -0.00008 0.00007 0.00000 0.00003 -0.00003 -0.00006 -0.00001 0.00007 -0.00001 -0.00014 0.00014 0.00001 -0.00002 0.00001 0.00002 -0.00010 0.00008 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00002 -0.00004 0.00006 -0.00002 0.00003 0.00001 -0.00004 0.00013 0.00001 0.00010 0.00216 0.00178 0.00071 0.00074 0.00080 -0.00167 -0.00186 -0.00016 0.00015 -0.00071 -0.00041 -0.00056 -0.00061 -0.00078 0.00001 -0.00004 -0.00021 -0.00014 0.00003 0.00004 -0.00027 -0.00010 -0.00009 -0.00007 -0.00011 0.00005 0.00001 0.00005 0.00010 -0.00007 -0.00003 0.00029 0.00030 0.00000 0.00001 -0.00033 -0.00026 -0.00002 0.00005 -0.00001 -0.00003 0.00003 0.00001 0.00006 0.00000 0.00002 -0.00005 -0.00045 -0.00069 -0.00006 -0.00031 0.00033 0.00023 -0.00006 -0.00016 -0.00022 -0.00032 -0.00004 -0.00014 0.00021 0.00020 0.00001 0.00001 0.00011 0.00004 0.00036 0.00029 0.00013 -0.00005 0.00024 0.00006 0.00002 0.00002 0.00011 0.00012 0.00005 0.00001 0.00005 0.00001 -0.00003 0.00005 0.00004 0.00011 -0.00009 -0.00017 0.00009 0.00001 0.00004 -0.00005 0.00004 -0.00005 -0.00007 0.00002 -0.00004 0.00005 3.67671 3.48490 3.65123 3.48012 2.66086 2.71986 1.93044 2.83642 2.68632 2.68039 2.69659 2.69077 2.08163 2.08445 2.65450 2.07269 2.66437 2.07192 2.07382 2.06895 2.08663 2.07648 2.67645 2.67504 2.68179 2.67357 2.67280 2.06979 2.67387 2.06912 2.66744 2.07098 2.67358 2.06629 2.67437 2.07083 2.67274 2.07128 2.07084 2.67400 2.07067 2.66915 2.07093 2.06971 1.73889 1.84166 2.20878 2.03093 2.02321 2.11800 2.11325 2.05191 2.07476 2.14423 2.06382 1.99070 1.83976 1.77964 1.96635 1.96821 1.90595 2.11905 2.08377 2.08026 2.12505 2.08230 2.07580 2.10702 2.08397 2.09216 2.09940 2.10890 2.07433 2.01351 1.74230 1.88206 1.96344 1.94329 1.90737 2.09327 2.09474 2.09503 2.01738 2.17370 2.09204 2.09285 2.08475 2.10553 2.09252 2.07975 2.11092 2.09494 2.09450 2.09372 2.08700 2.11904 2.07703 2.09657 2.08982 2.09677 2.09710 2.09097 2.09511 2.09230 2.09536 2.09552 2.10127 2.08325 2.09866 2.10943 2.07895 2.09464 2.08165 2.10044 2.10109 1.24282 -0.92330 -2.91345 1.54024 -1.62039 -1.36762 2.80740 0.81654 -2.93376 0.21993 -2.82528 0.34617 0.09137 -3.02037 2.07194 -2.22809 -0.08019 -0.84557 1.13758 -2.99770 1.49179 -2.69494 -0.52754 -1.64146 0.45500 2.62240 -3.12473 0.00110 0.00880 3.13463 3.13160 -0.01848 -0.00195 3.13116 -3.12263 0.02808 -0.00952 3.14120 3.12811 0.02267 0.01620 -3.08924 -0.00305 3.12938 -3.12891 0.00352 -0.01067 3.09548 3.13938 -0.03766 3.12617 -0.00391 0.00363 -3.12646 -3.12567 0.01596 -0.00314 3.13849 -3.13121 0.01703 -0.00111 -3.13605 3.13581 0.01085 0.00679 -3.11817 -0.00125 -3.13645 3.12870 -0.00651 0.00028 -3.13690 -3.14135 0.00465 -0.00366 -3.14081 3.13129 -0.00586 -0.00785 -3.13028 3.11751 -0.00492 -0.00161 -3.13920 3.13357 -0.00403 0.00210 3.13969 3.13926 -0.00633 0.00266 3.14021 3.13977 -0.00587 0.00312 -3.13442 3.12538 -0.01216 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000012 0.008430 0.001882 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.238153e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 6 12 11 13 5 11 30 6 7 8 9 10 24 25 9 26 10 27 28 29 31 32 14 15 16 17 18 33 19 34 21 35 22 36 20 37 20 38 39 23 40 23 41 42 1.9456 1.8441 1.9323 1.8415 1.408 1.4393 1.0215 1.501 1.4216 1.4184 1.427 1.4239 1.1016 1.103 1.4047 1.0968 1.4099 1.0964 1.0974 1.0948 1.1042 1.0988 1.4163 1.4155 1.4191 1.4148 1.4144 1.0953 1.415 1.0949 1.4116 1.0959 1.4148 1.0934 1.4152 1.0958 1.4143 1.0961 1.0958 1.415 1.0957 1.4124 1.0959 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 11 5 5 11 6 6 7 3 3 9 1 1 1 4 4 24 4 4 9 4 4 10 5 5 7 5 5 8 2 2 2 3 3 31 1 1 14 2 2 16 12 12 18 12 12 19 13 13 21 13 13 22 14 14 20 15 15 20 18 18 19 16 16 23 17 17 23 21 21 22 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 12 13 11 30 30 7 8 8 9 10 10 4 24 25 24 25 25 9 26 26 10 27 27 7 28 28 8 29 29 3 31 32 31 32 32 14 15 15 16 17 17 18 33 33 19 34 34 21 35 35 22 36 36 20 37 37 20 38 38 19 39 39 23 40 40 23 41 41 22 42 42 99.6 105.5144 126.5523 116.371 115.9216 121.3502 121.0808 117.5673 118.8811 122.8484 118.2496 114.0407 105.4117 101.9832 112.6666 112.7697 109.201 121.4136 119.3904 119.19 121.7542 119.3095 118.9346 120.7205 119.4026 119.8749 120.2882 120.827 118.8532 115.3562 99.8327 107.8265 112.4985 111.3479 109.2875 119.9438 120.0097 120.0379 115.5904 124.5445 119.8614 119.9105 119.4521 120.6339 119.8928 119.1589 120.9483 120.035 120.0066 119.9573 119.5767 121.4198 118.9968 120.1244 119.7387 120.1358 120.1539 119.8095 120.0361 119.88 120.0541 120.0655 120.3934 119.3607 120.2454 120.8638 119.1118 120.0153 119.2681 120.3456 120.3859 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 6 6 13 13 13 11 11 11 11 30 30 5 5 5 30 30 30 7 7 7 8 8 8 6 6 8 8 6 6 7 7 3 3 10 10 3 3 9 9 4 4 26 26 4 4 27 27 1 1 15 15 1 1 14 14 2 2 17 17 2 2 16 16 12 12 33 33 12 12 34 34 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 38 16 16 40 40 17 17 41 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 12 12 12 12 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 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 6 6 6 12 12 11 11 11 13 13 5 5 5 5 11 11 11 11 11 11 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 4 24 25 14 15 3 31 32 16 17 9 10 9 10 2 31 32 2 31 32 1 24 25 1 24 25 9 26 9 26 10 27 10 27 7 28 7 28 8 29 8 29 5 28 5 28 5 29 5 29 18 33 18 33 19 34 19 34 21 35 21 35 22 36 22 36 20 37 20 37 20 38 20 38 23 40 23 40 23 41 23 41 19 39 19 39 18 39 18 39 22 42 22 42 21 42 21 71.2013 -52.9015 -166.9343 88.1256 -92.9436 -78.3995 160.81 46.7386 -167.9961 12.7073 -161.8676 19.8256 5.2758 -173.031 118.7452 -127.625 -4.5499 -48.4485 65.1813 -171.7435 85.4808 -154.4102 -30.228 -94.0335 26.0754 150.2577 -179.0296 0.0694 0.5012 179.6002 179.4246 -1.0641 -0.1075 179.4038 -178.9303 1.5915 -0.5451 179.9767 179.2461 1.3136 0.9292 -177.0033 -0.1738 179.3019 -179.2745 0.2012 -0.6146 177.3583 179.8722 -2.1548 179.1419 -0.1845 0.2114 -179.115 -179.1066 0.9016 -0.1768 179.8314 -179.3928 0.9939 -0.0609 -179.6742 179.6568 0.6098 0.3884 -178.6587 -0.0777 -179.7077 179.2406 -0.3894 0.0084 -179.7284 -179.9999 0.2633 -0.2106 -179.9562 179.4029 -0.3426 -0.4525 -179.3529 178.6177 -0.2827 -0.0903 -179.8657 179.5382 -0.2372 0.1251 179.9005 179.8612 -0.3634 0.15 179.9236 179.8933 -0.3332 0.1831 -179.5903 179.0736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 318.3506999999998 AuxInfo=1/0/N:20,23,18,19,21,22,14,15,16,17,7,8,9,10,6,11,4,5,12,13,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:42SSNC3C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s4;s4;s4;s5s7;s5s8;s2s3;s1;s2;s12;s12;s13;s13;s14;s15;s18s19;s16;s17;s21s22;s6;s6;s7;s8;s9;s10;s3;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.079481 0.000000 6.536250 2.665543 0.000000 2.721368 6.810631 4.234709 0.000000 5.212975 4.026503 1.421280 2.816738 0.000000 1.827352 8.290242 5.722196 1.488097 4.304820 0.000000 3.365900 6.373378 3.708083 1.407085 2.428682 2.513088 0.000000 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7.848249 9.054728 2.176800 3.915622 3.444265 10.342603 10.515207 8.816639 8.422153 7.031486 6.577447 5.569729 5.171669 4.847540 11.302161 7.218699 0.000000 5.742758 3.084765 2.775330 4.220706 2.616564 5.477505 4.143163 3.563872 3.438994 2.715156 2.769392 5.230205 2.193198 6.317189 4.150786 3.453278 1.093426 6.502176 4.431679 5.670438 3.923119 2.167277 3.439312 5.981135 6.281025 5.020770 4.160550 3.970757 2.854169 3.436589 3.864276 2.469724 7.214282 3.448709 4.363191 0.000000 5.007710 10.348289 9.181942 6.230083 8.056590 5.621754 7.549013 5.821746 8.355193 6.830452 9.361341 3.441901 9.326156 2.176923 3.925970 10.130459 8.019107 1.095833 3.443146 2.181955 9.776059 7.573860 8.538537 4.997450 6.506602 8.087259 4.922399 9.384160 6.838544 10.047776 10.160830 8.477039 2.516096 5.020785 11.156253 7.504787 0.000000 5.009518 6.752300 6.496264 5.334369 5.770247 5.682743 6.114609 4.680683 6.308521 4.929963 6.402737 3.442177 5.358801 3.925743 2.178406 5.924773 4.102205 3.442842 1.096068 2.180277 5.440569 3.369545 4.208604 5.758445 6.721075 6.838239 4.387138 7.142825 4.873154 7.292740 7.371261 5.602128 5.020932 2.522956 6.970857 4.008316 4.350011 0.000000 5.770671 8.828340 8.321610 6.473720 7.466842 6.406266 7.604468 5.744327 8.041380 6.305562 8.188526 3.926729 7.627378 3.444800 3.444991 8.222624 6.436816 2.181082 2.180403 1.095838 7.764818 5.844193 6.597825 6.058267 7.453352 8.318491 4.996510 9.014755 6.090192 9.221387 9.019493 7.234957 4.354939 4.357537 9.211103 6.190452 2.514208 2.511978 0.000000 9.613431 4.936663 7.020959 9.007686 7.446247 10.042025 8.780022 8.483366 8.033758 7.711674 6.423610 8.868030 3.440780 9.864551 7.486326 2.170224 3.925810 9.660865 7.220168 8.411497 1.095749 3.436424 2.182856 10.598519 10.821243 9.384200 8.895794 8.117331 7.598144 7.236969 7.171254 6.343957 10.909945 6.789535 2.496068 5.018852 10.588164 6.238842 8.485393 0.000000 5.361866 5.058430 5.201562 5.170033 4.763349 5.934030 5.342255 4.769273 5.155769 4.564684 5.203413 4.524964 3.433591 5.588827 3.162190 3.915525 2.170546 5.611431 3.207070 4.585248 3.435371 1.095881 2.178198 6.428867 6.800720 5.980202 5.055891 5.684889 4.747720 5.754407 6.277677 4.764064 6.602540 2.460332 5.011431 2.478022 6.642711 2.542617 5.053704 4.346957 0.000000 7.635770 5.770466 6.935897 7.643422 6.868040 8.401423 7.653298 7.241940 7.285886 6.857516 6.645019 6.778342 3.933025 7.728145 5.409772 3.445756 3.451151 7.536266 5.136241 6.335257 2.183508 2.181637 1.095242 8.919283 9.220951 8.199736 7.517397 7.586496 6.892090 7.326513 7.616593 6.325617 8.766264 4.800359 4.349420 4.340000 8.471648 4.215167 6.495002 2.520272 2.514667 0.000000 0.3019376 0.1352327 0.1062169 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= 265 265 265 265 265 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 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= 17020 NPrTT= 84793 LenC2= 14489 LenP2D= 44237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.23D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 273 273 273 273 274 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1622.70305921813 -1622.81450987409 -0.111450655958 -1623.05440025252 -0.239890378431 -1623.05034602317 0.004054229348 -1623.07359644601 -0.023250422833 -1623.07892606621 -0.005329620205 -1623.07898302906 -0.000056962849 -1623.07901568167 -0.000032652607 -1623.07909954988 -0.000083868211 -1623.07910715055 -0.000007600674 -1623.07910539665 0.000001753901 -1623.07910777497 -0.000002378320 -1623.07910783043 -0.000000055457 -1623.07910783093 -0.000000000500 -1623.07910783113 -0.000000000206 -1623.07910783116 -0.000000000030 -1623.07910783 16 1.617762625883e+03 -7.750134416911e+03 2.540688269718e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264010 IEndB= 264010 NGot= 402653184 MDV= 402486755 LenX= 402486755 LenY= 402405658 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.17400388e-01 -3.43549149e-01 6.30215253e-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 16 16 7 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 1 1 1 1 -0.025910003 0.021847348 -0.038871268 0.025227314 0.030718226 0.021099411 -0.012300569 0.004165402 0.013753025 -0.003032439 0.004945585 0.009628728 0.016235174 -0.000999249 -0.007193612 -0.001014854 0.014512907 0.021436889 -0.002149765 0.004857327 -0.003380008 -0.004409319 -0.000759117 0.004180381 0.001053276 0.000031528 -0.000925680 0.006002641 -0.003081480 0.003339451 -0.015397558 -0.003562979 -0.003905933 0.001114145 -0.003267944 0.003844757 -0.002380701 -0.006260474 -0.001481842 -0.009395375 -0.004647847 0.002654765 0.012694815 -0.002231439 -0.001035291 0.008890661 -0.004314240 0.002903517 -0.011879844 -0.000809795 -0.008746772 -0.008075329 -0.006066625 0.002077008 0.009150220 -0.003654451 0.000507914 0.001154548 -0.010891728 0.002600682 0.007933777 -0.005210461 0.001237664 -0.006664120 -0.002840637 -0.005022982 0.001959792 -0.010713960 -0.005486749 0.001596208 -0.001428260 -0.001884154 0.000763653 -0.003916774 -0.002584419 -0.002146353 0.002002385 -0.002307405 -0.002751145 -0.001346158 0.002207588 0.004939554 0.003001027 -0.003589850 0.001188839 -0.002746704 0.003703702 0.001301604 -0.002119094 -0.001783049 0.000133238 -0.000877143 -0.002223360 0.005124825 0.005077049 -0.004041287 -0.001553391 0.002950317 -0.000542489 -0.000495090 0.000767465 -0.001701431 0.000674723 0.002129968 0.002735045 0.000141694 0.002517300 0.001069355 -0.004045683 -0.002934804 0.001055111 0.004521016 -0.002030940 -0.000122277 0.000515743 -0.004804404 0.000915110 0.003617299 -0.002680715 0.001311980 -0.003021076 -0.001179554 -0.003228678 0.000687858 -0.004146858 -0.002203546 0.038871268 0.008103922 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1623.10254185064 -1623.10256415704 -0.000022306407 -1623.10256540741 -0.000001250368 -1623.10270812437 -0.000142716955 -1623.10271661029 -0.000008485928 -1623.10271469014 0.000001920155 -1623.10271704201 -0.000002351872 -1623.10271704715 -0.000000005144 -1623.10271704771 -0.000000000558 -1623.10271704776 -0.000000000052 -1623.10271704777 -0.000000000007 -1623.10271705 11 1.616504872380e+03 -7.831073597032e+03 2.581821708792e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264010 IEndB= 264010 NGot= 402653184 MDV= 402486755 LenX= 402486755 LenY= 402405658 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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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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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74106 1.22732 0.97823 1.00771 1.07281 0.87563 1.81240 1.78799 1.79434 0.20903 0.21271 0.21239 0.87494 0.56382 0.63629 0.96506 0.29550 0.56501 0.74106 1.22731 0.97826 1.00756 1.07686 0.85787 1.79516 1.79866 1.80111 0.21182 0.21096 0.21068 0.65228 0.70119 0.73156 0.55345 0.60167 0.67393 1.15906 0.83124 0.81130 0.73363 0.97295 1.04044 1.11430 0.13525 0.24692 0.31494 1.17436 0.81407 0.75270 0.35843 0.88519 0.84674 0.86410 -0.16670 0.00401 -0.09700 1.17442 0.81408 0.76678 0.30889 0.82702 0.86575 0.87122 -0.07565 0.02499 -0.08777 1.17436 0.81411 0.71326 0.87953 0.91164 0.86591 0.85436 0.19142 0.25732 0.21698 1.17441 0.81403 0.75369 0.55370 0.89895 0.83505 0.87111 0.07986 0.19253 0.19568 1.17441 0.81399 0.75427 0.55842 0.90905 0.83177 0.86245 0.14623 0.18719 0.13277 1.17433 0.81412 0.74513 0.55114 0.91718 0.85633 0.85764 0.17330 0.20723 0.13477 1.17431 0.81413 0.74472 0.51831 0.89521 0.85639 0.88643 0.11616 0.20267 0.19129 1.17436 0.81427 0.72110 0.82965 0.84957 0.89133 0.87125 0.15292 0.21602 0.17782 1.17446 0.81400 0.74193 0.61731 0.92586 0.83244 0.80160 0.03768 0.08968 0.17589 1.17446 0.81401 0.74565 0.64405 0.93083 0.82010 0.80990 -0.03930 0.09930 0.15859 1.17443 0.81406 0.75696 0.52632 0.93290 0.87248 0.79428 0.18049 0.03761 0.15275 1.17443 0.81397 0.75874 0.52535 0.92470 0.87491 0.79832 0.12388 0.02213 0.19241 1.17438 0.81413 0.75297 0.53013 0.92704 0.85236 0.83412 0.16141 0.05775 0.14588 1.17436 0.81404 0.75269 0.53372 0.91364 0.87897 0.82895 0.04327 0.10174 0.12202 1.17443 0.81416 0.75696 0.51748 0.92731 0.87348 0.80054 0.07548 0.07686 0.19874 1.17442 0.81412 0.75680 0.51763 0.93335 0.87211 0.79719 0.11482 0.06581 0.16860 1.17443 0.81417 0.75651 0.53198 0.90749 0.89038 0.80175 -0.02369 0.17200 0.21387 1.17443 0.81417 0.75755 0.51397 0.92323 0.86031 0.81651 0.07039 0.13407 0.14672 1.17442 0.81408 0.75615 0.53202 0.93084 0.85256 0.81910 0.12072 0.07501 0.16294 1.17440 0.81418 0.75429 0.52365 0.90340 0.87068 0.83376 -0.01528 0.18347 0.20996 0.51018 0.21683 0.50989 0.22246 0.51571 0.25085 0.51544 0.24254 0.51484 0.26556 0.51644 0.25521 0.49569 0.20298 0.51043 0.20827 0.51101 0.21676 0.51370 0.23151 0.51360 0.23287 0.51432 0.24307 0.51526 0.22777 0.51542 0.25543 0.51535 0.25285 0.51547 0.25401 0.51573 0.25550 0.51772 0.26023 0.51554 0.25274 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 S S N 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 H H H H 0.167758 0.168628 -0.360040 0.564103 0.510272 -0.878888 -0.369011 -0.370545 -0.431157 -0.399626 -0.698283 -0.210850 -0.157594 -0.242271 -0.208843 -0.250174 -0.163394 -0.215450 -0.214860 -0.238903 -0.211347 -0.237845 -0.252514 0.272995 0.267651 0.233436 0.242019 0.219596 0.228356 0.301326 0.281292 0.272237 0.254790 0.253529 0.242619 0.256972 0.229154 0.231801 0.230518 0.228769 0.222049 0.231724 0.00000 6.08517712e-02 1.11434773e-01 8.23117715e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1547 0.2832 2.0922 2.1169 -147.2773 -136.4575 -153.9326 2.9637 -7.8125 -0.4509 -1.3882 9.4317 -8.0435 2.9637 -7.8125 -0.4509 -65.4758 -32.6941 50.2762 5.3121 -37.4795 24.9074 12.6142 -7.1414 -10.2487 34.9234 -8437.5302 -3498.1350 -1553.6000 -148.8280 -1000.8969 29.0033 -417.4609 -814.3592 -306.7106 -1878.8984 -1860.3707 -850.2203 -85.0862 -301.7345 -6.2833 0 -1623.102717 5.499E-9 1.268E-5 -1.0320709,7.0122036,-5.9801327,2.2034483,-5.80838,-0.3352022 C01 [X(C20H19N1S2)] 0.0608518 0.1114348 0.8231177 @ -0.000028166 0.000016264 -0.000005411 -0.000016386 0.000042124 0.000055786 -0.000001545 -0.000010613 0.000002434 -0.000016276 0.000018337 -0.000020165 0.000004940 -0.000008077 -0.000020978 0.000021147 0.000011637 0.000002713 -0.000009877 0.000001952 0.000001027 0.000010115 0.000001925 0.000019452 0.000004885 -0.000003590 0.000021816 -0.000015803 -0.000007685 0.000002459 0.000033541 -0.000005168 -0.000033271 -0.000001578 -0.000005436 -0.000009237 -0.000005270 -0.000018760 -0.000028141 -0.000015534 -0.000023324 -0.000004327 0.000025803 -0.000023524 0.000010486 0.000011483 -0.000005899 0.000006124 -0.000026652 -0.000025052 -0.000016604 0.000003832 -0.000000432 -0.000004485 -0.000003535 0.000007513 0.000002667 -0.000006131 -0.000002583 0.000012340 0.000007488 0.000010563 0.000006043 0.000001649 0.000004369 0.000002403 -0.000003383 -0.000007711 0.000003130 0.000006804 -0.000002398 -0.000000416 -0.000002034 -0.000004587 -0.000012040 0.000000248 -0.000003112 -0.000004654 -0.000002463 -0.000001580 -0.000003360 0.000001899 -0.000000608 -0.000008286 -0.000008002 -0.000000674 -0.000004619 -0.000003924 0.000003025 -0.000002572 0.000015020 -0.000001891 0.000008520 -0.000001340 0.000015803 -0.000005277 0.000002592 0.000008726 0.000005372 0.000005302 -0.000005209 0.000003284 0.000001495 0.000008421 0.000001019 0.000008028 0.000021757 0.000013722 -0.000002209 0.000000432 0.000001489 0.000009129 0.000001382 -0.000003921 0.000002122 -0.000003090 -0.000000297 0.000001179 -0.000000977 0.000001286 -0.000007757 -0.000001526 0.000003673 -0.000000834 -0.000000721 0.000000817 318.3506999999998 AuxInfo=1/0/N:20,23,18,19,21,22,14,15,16,17,7,8,9,10,6,11,4,5,12,13,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:42SSNC3C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s4;s4;s4;s5s7;s5s8;s2s3;s1;s2;s12;s12;s13;s13;s14;s15;s18s19;s16;s17;s21s22;s6;s6;s7;s8;s9;s10;s3;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000259527 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C20H19NS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.3506999999998 0 1 AuxInfo=1/0/N:20,23,18,19,21,22,14,15,16,17,7,8,9,10,6,11,4,5,12,13,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:42SSNC3C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s4;s4;s4;s5s7;s5s8;s2s3;s1;s2;s12;s12;s13;s13;s14;s15;s18s19;s16;s17;s21s22;s6;s6;s7;s8;s9;s10;s3;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2711.inp" -scrdir="/scratch/" chk=000259527-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000259527 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 32 32 14 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 1 1 1 1 31.9720718 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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| 0.000115 0.000034 0.099561 0.026753 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.221903e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2009.6443393401 284 652 284 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 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 0 318.3506999999998 AuxInfo=1/0/N:20,23,18,19,21,22,14,15,16,17,7,8,9,10,6,11,4,5,12,13,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:42SSNC3C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s4;s4;s4;s5s7;s5s8;s2s3;s1;s2;s12;s12;s13;s13;s14;s15;s18s19;s16;s17;s21s22;s6;s6;s7;s8;s9;s10;s3;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.664270 0.000000 6.801404 2.861333 0.000000 2.901306 6.646600 4.281943 0.000000 5.452964 3.983869 1.408049 2.874639 0.000000 1.945563 8.089775 5.782865 1.500999 4.375546 0.000000 3.673025 6.196640 3.732851 1.421556 2.461188 2.548346 0.000000 3.753910 5.941727 3.763536 1.418368 2.457711 2.542225 2.428749 0.000000 4.890437 4.958363 2.441276 2.464864 1.426990 3.842558 1.404694 2.810735 0.000000 4.961151 4.633623 2.486965 2.470740 1.423875 3.845498 2.818928 1.409928 2.446861 0.000000 7.681268 1.932280 1.439285 5.292268 2.543234 6.767376 4.986900 4.464922 3.791135 3.064691 0.000000 1.844064 8.281654 6.796536 3.432865 5.537339 2.895244 4.507634 3.574362 5.437997 4.697932 7.358566 0.000000 7.814615 1.841484 3.627793 6.344031 4.226212 7.639423 6.042790 5.690931 5.058916 4.633715 3.004714 7.266689 0.000000 2.830863 9.318422 7.838583 4.399999 6.581906 3.646970 5.641986 4.361494 6.601851 5.548231 8.297321 1.416300 8.332168 0.000000 2.831141 7.224820 6.143262 3.679138 5.052492 3.701101 4.560223 3.505946 5.165647 4.267771 6.526315 1.415525 6.049606 2.452901 0.000000 8.816432 2.768139 4.996165 7.621623 5.622241 8.848253 7.307603 7.008027 6.361925 6.017015 4.312237 8.196320 1.419140 9.247829 6.889620 0.000000 6.469403 2.889184 3.522915 5.235380 3.623669 6.425649 5.101820 4.620666 4.366825 3.795913 3.252805 5.865485 1.414796 6.948617 4.639947 2.452547 0.000000 4.150664 9.413265 8.256042 5.351956 7.125982 4.847975 6.615992 4.973589 7.392362 5.964796 8.479655 2.450337 8.353060 1.414383 2.830154 9.170041 7.016747 0.000000 4.151145 7.350888 6.671182 4.778614 5.746463 4.889340 5.723650 4.245252 6.146679 4.799614 6.760256 2.449953 6.082862 2.829679 1.414966 6.789378 4.746060 2.448989 0.000000 4.674853 8.498101 7.726724 5.513083 6.755760 5.368416 6.652216 4.923884 7.194507 5.631384 7.767729 2.830892 7.319161 2.452048 2.452144 8.024032 6.030335 1.415226 1.414335 0.000000 8.667955 4.104052 5.994301 7.938243 6.367784 9.004077 7.728049 7.397423 6.982409 6.617721 5.444194 7.944910 2.451888 8.968881 6.576357 1.411554 2.830100 8.822577 6.379904 7.614397 0.000000 6.279561 4.185223 4.842846 5.700411 4.708507 6.652822 5.701837 5.204532 5.242240 4.700740 4.653757 5.520743 2.445263 6.583423 4.171751 2.819734 1.414805 6.564270 4.146374 5.479563 2.439560 0.000000 7.483044 4.675628 5.939562 7.090615 5.992954 8.006305 7.024923 6.615790 6.507167 6.067440 5.591922 6.690910 2.837787 7.703016 5.311715 2.452706 2.459057 7.570550 5.122336 6.385532 1.415000 1.412445 0.000000 2.477444 8.590725 6.297771 2.177333 4.907968 1.101553 3.440305 2.711863 4.617379 4.105667 7.152230 2.930129 8.171184 3.251161 3.898681 9.397916 6.948656 4.374810 4.875118 5.074307 9.555237 7.173461 8.538857 0.000000 2.427562 8.743048 6.290265 2.179741 4.914739 1.103041 2.736805 3.425178 4.120487 4.615404 7.412183 3.801754 8.387660 4.504234 4.679113 9.601893 7.228427 5.790674 5.928091 6.401274 9.790383 7.491629 8.824192 1.797037 0.000000 3.674445 7.011695 4.603112 2.180412 3.448516 2.760094 1.096818 3.426652 2.163097 3.915687 5.926147 4.896485 6.822567 6.050690 5.109472 8.014922 5.895489 7.164490 6.391444 7.312322 8.370431 6.384879 7.641941 3.775986 2.544300 0.000000 3.825355 6.610159 4.647219 2.176333 3.443790 2.749861 3.426241 1.096411 3.907099 2.164675 5.129752 3.252804 6.267398 3.714869 3.319431 7.531709 5.148628 4.173103 3.826550 4.223908 7.830706 5.588098 6.972763 2.497375 3.746168 4.338880 0.000000 5.654305 4.972267 2.660453 3.454612 2.185921 4.718196 2.170986 3.908118 1.097414 3.442907 4.066248 6.352552 5.218292 7.576263 6.044261 6.432924 4.738512 8.399718 7.052024 8.169394 7.119011 5.646697 6.784352 5.570910 4.824726 2.486260 5.004497 0.000000 5.759680 4.426868 2.759479 3.448537 2.196320 4.704148 3.912781 2.162500 3.449897 1.094842 2.805816 5.198587 4.516896 5.877908 4.648868 5.869290 3.819469 6.049612 4.866895 5.582959 6.526672 4.776227 6.070713 4.778808 5.544549 5.009588 2.468982 4.363583 0.000000 7.281480 3.021100 1.021546 4.802372 2.074600 6.280100 3.973825 4.529922 2.574715 3.373532 2.097749 7.472167 3.957596 8.590115 6.847582 5.212921 4.037857 9.095029 7.474701 8.589073 6.264689 5.334254 6.324357 6.901265 6.648356 4.661545 5.492873 2.351021 3.761381 0.000000 8.610314 2.383619 2.122977 6.071399 3.319794 7.544903 5.753985 5.214349 4.529439 3.810784 1.104182 8.305357 3.848167 9.177022 7.529747 5.022695 4.292487 9.331748 7.720988 8.647700 6.258768 5.691976 6.547873 7.865271 8.141707 6.675910 5.828938 4.718600 3.429238 2.535066 0.000000 7.315963 2.498231 2.104860 5.059722 2.681391 6.460432 5.051578 4.010789 4.069701 2.657001 1.098836 6.762470 3.053360 7.586558 5.897311 4.363450 3.021433 7.638883 5.968027 6.883757 5.337643 4.313583 5.325410 6.718101 7.229498 6.078318 4.484716 4.591116 2.084610 2.996302 1.796718 0.000000 2.946591 10.190612 8.504336 4.723126 7.184885 3.671113 5.978182 4.872479 7.078606 6.174416 9.063995 2.175100 9.287830 1.095290 3.441258 10.249548 7.907878 2.186068 3.924873 3.448303 10.003319 7.597264 8.739834 3.126319 4.336289 6.261458 4.222229 8.038810 6.567141 9.221175 9.905551 8.391410 0.000000 2.941985 6.520541 5.503606 3.452538 4.477617 3.755205 4.015799 3.427259 4.485047 3.974353 5.968164 2.170922 5.307890 3.439046 1.094929 6.143594 3.897850 3.924992 2.189631 3.449965 5.858172 3.443193 4.623878 4.227903 4.642577 4.531811 3.580622 5.254826 4.488213 6.110323 7.022590 5.480388 4.335857 0.000000 9.846085 2.852922 5.465946 8.507069 6.293484 9.790492 8.116289 7.872995 7.062296 6.782081 4.659669 9.259742 2.184160 10.305259 7.965058 1.095914 3.445652 10.211841 7.848248 9.054728 2.176799 3.915621 3.444264 10.342603 10.515207 8.816639 8.422152 7.031486 6.577446 5.569729 5.171670 4.847540 11.302161 7.218698 0.000000 5.742757 3.084765 2.775330 4.220706 2.616564 5.477504 4.143163 3.563872 3.438994 2.715156 2.769392 5.230205 2.193199 6.317188 4.150785 3.453278 1.093426 6.502176 4.431679 5.670438 3.923118 2.167277 3.439312 5.981135 6.281025 5.020770 4.160549 3.970757 2.854168 3.436590 3.864277 2.469723 7.214282 3.448709 4.363192 0.000000 5.007710 10.348288 9.181941 6.230083 8.056589 5.621753 7.549013 5.821746 8.355193 6.830451 9.361340 3.441901 9.326156 2.176924 3.925969 10.130459 8.019107 1.095833 3.443146 2.181955 9.776059 7.573860 8.538536 4.997449 6.506602 8.087260 4.922398 9.384159 6.838543 10.047775 10.160830 8.477039 2.516097 5.020785 11.156253 7.504786 0.000000 5.009517 6.752300 6.496264 5.334369 5.770247 5.682742 6.114609 4.680683 6.308521 4.929963 6.402737 3.442177 5.358801 3.925742 2.178406 5.924774 4.102205 3.442841 1.096067 2.180276 5.440570 3.369546 4.208604 5.758444 6.721074 6.838238 4.387137 7.142825 4.873153 7.292740 7.371261 5.602128 5.020931 2.522955 6.970857 4.008316 4.350010 0.000000 5.770671 8.828340 8.321610 6.473720 7.466842 6.406265 7.604469 5.744328 8.041381 6.305562 8.188527 3.926730 7.627379 3.444801 3.444991 8.222624 6.436817 2.181082 2.180403 1.095838 7.764818 5.844194 6.597825 6.058267 7.453352 8.318492 4.996510 9.014754 6.090192 9.221387 9.019493 7.234957 4.354940 4.357538 9.211103 6.190452 2.514208 2.511979 0.000000 9.613431 4.936663 7.020959 9.007686 7.446247 10.042025 8.780022 8.483367 8.033759 7.711674 6.423610 8.868030 3.440780 9.864551 7.486327 2.170224 3.925809 9.660864 7.220168 8.411497 1.095749 3.436424 2.182857 10.598519 10.821244 9.384200 8.895793 8.117332 7.598144 7.236969 7.171254 6.343957 10.909945 6.789535 2.496067 5.018852 10.588164 6.238842 8.485393 0.000000 5.361866 5.058430 5.201562 5.170034 4.763350 5.934031 5.342256 4.769274 5.155769 4.564685 5.203413 4.524965 3.433591 5.588828 3.162190 3.915525 2.170546 5.611431 3.207070 4.585248 3.435370 1.095881 2.178197 6.428867 6.800720 5.980202 5.055891 5.684889 4.747720 5.754408 6.277677 4.764065 6.602541 2.460333 5.011431 2.478022 6.642711 2.542618 5.053705 4.346957 0.000000 7.635769 5.770465 6.935896 7.643423 6.868040 8.401423 7.653297 7.241940 7.285886 6.857516 6.645019 6.778342 3.933024 7.728146 5.409772 3.445756 3.451150 7.536266 5.136241 6.335257 2.183508 2.181636 1.095242 8.919283 9.220951 8.199736 7.517396 7.586495 6.892089 7.326513 7.616593 6.325617 8.766264 4.800358 4.349419 4.340000 8.471648 4.215167 6.495002 2.520272 2.514666 0.000000 C20H19NS2 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 0 318.3506999999998 AuxInfo=1/0/N:20,23,18,19,21,22,14,15,16,17,7,8,9,10,6,11,4,5,12,13,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:42SSNC3C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s4;s4;s4;s5s7;s5s8;s2s3;s1;s2;s12;s12;s13;s13;s14;s15;s18s19;s16;s17;s21s22;s6;s6;s7;s8;s9;s10;s3;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3019376 0.1352327 0.1062169 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= 84793 LenC2= 14489 LenP2D= 44237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.23D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 272 273 273 273 273 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1622.73416447546 -1622.81151449009 -0.077350014632 -1623.06764338548 -0.256128895390 -1623.07118972465 -0.003546339172 -1623.10019979847 -0.029010073817 -1623.10245978425 -0.002259985783 -1623.10252401588 -0.000064231631 -1623.10256157984 -0.000037563958 -1623.10264282090 -0.000081241057 -1623.10265188666 -0.000009065765 -1623.10264871719 0.000003169468 -1623.10265289811 -0.000004180918 -1623.10265298716 -0.000000089052 -1623.10265298762 -0.000000000457 -1623.10265298793 -0.000000000310 -1623.10265298791 0.000000000018 -1623.10265299 16 1.616505199659e+03 -7.831074626474e+03 2.581822434487e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 264478 IEndB= 264478 NGot= 402653184 MDV= 402486287 LenX= 402486287 LenY= 402405190 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652476 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 7.65D+02 1.25D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 1.68D+02 2.00D+00. 126 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 8.73D-01 7.03D-02. 126 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 4.83D-04 1.87D-03. 94 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 8.57D-08 2.42D-05. 10 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 8.92D-12 1.91D-07. 3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 2.50D-15 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 611 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.898 0.193 263.148 -3.522 8.374 183.792 640.499 7.059 475.677 -21.043 25.563 373.088 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6816.700S 2018-02-21T01:51:57.000+01:00 -88.08791 -88.07206 -14.02965 -9.97444 -9.95796 -9.94116 -9.93453 -9.92793 -9.91341 -9.91315 -9.91283 -9.91251 -9.91199 -9.91117 -9.91026 -9.90995 -9.90992 -9.90911 -9.90838 -9.90813 -9.90813 -9.90712 -9.90583 -7.68916 -7.67280 -5.71253 -5.70714 -5.69873 -5.69622 -5.69182 -5.68139 -0.87307 -0.78531 -0.78364 -0.77696 -0.72865 -0.71448 -0.69231 -0.68162 -0.68010 -0.67806 -0.66555 -0.63882 -0.60555 -0.58712 -0.55669 -0.55028 -0.54946 -0.53672 -0.52738 -0.52005 -0.49350 -0.46933 -0.46137 -0.45247 -0.42696 -0.41812 -0.41259 -0.40851 -0.40537 -0.40457 -0.40283 -0.38744 -0.38134 -0.37758 -0.37450 -0.37071 -0.37011 -0.35839 -0.34129 -0.33797 -0.33341 -0.33221 -0.32120 -0.31396 -0.30819 -0.30328 -0.30243 -0.28466 -0.27931 -0.26118 -0.25432 -0.23439 -0.22930 -0.22841 -0.22526 -0.19257 -0.18959 -0.17561 -0.05646 -0.04732 -0.04235 -0.03967 -0.03714 -0.03351 -0.00428 0.01934 0.02629 0.03209 0.05871 0.07461 0.08754 0.09115 0.09199 0.09353 0.09662 0.11676 0.12116 0.12362 0.12598 0.13026 0.13195 0.13616 0.14125 0.14575 0.15196 0.15327 0.15475 0.16044 0.16588 0.17560 0.17924 0.19546 0.20830 0.21118 0.21546 0.22604 0.22893 0.23057 0.23933 0.24881 0.25126 0.25846 0.26815 0.27095 0.27473 0.28474 0.28908 0.29156 0.29665 0.29971 0.30690 0.31423 0.31960 0.32827 0.33399 0.33694 0.34317 0.34801 0.34930 0.35367 0.35488 0.35866 0.36413 0.36660 0.37057 0.37851 0.38198 0.38560 0.38944 0.39214 0.39293 0.40243 0.40538 0.40794 0.41303 0.41989 0.42342 0.42478 0.42962 0.43102 0.43644 0.43797 0.44085 0.44542 0.45514 0.45892 0.46063 0.47652 0.47999 0.48283 0.50603 0.52226 0.52960 0.53836 0.54543 0.55794 0.56112 0.57023 0.59033 0.59934 0.60461 0.60831 0.61347 0.61842 0.62421 0.62921 0.63554 0.64415 0.66327 0.66996 0.67641 0.69097 0.69657 0.70042 0.71627 0.72739 0.74862 0.75759 0.76957 0.78090 0.81099 0.82456 0.84631 0.86591 0.89954 0.90723 0.91550 0.92957 0.93281 0.94092 0.94603 0.95590 0.96536 0.97382 0.99111 1.00364 1.01422 1.03869 1.04925 1.06096 1.06868 1.07983 1.09851 1.11782 1.12772 1.13365 1.14727 1.15457 1.18407 1.19458 1.23603 1.24153 1.25587 1.28656 1.32236 1.35566 1.36338 1.39218 1.46970 1.49230 1.51167 1.56382 5.13103 5.15550 5.16408 5.19001 5.23821 5.26329 7.45040 7.47667 22.27887 22.29085 22.31383 22.51222 22.52221 22.54190 22.54932 22.55037 22.56515 22.57861 22.60889 22.63910 22.64801 22.67001 22.67338 22.67573 22.70913 22.77213 22.78065 22.78915 31.52627 191.70316 191.72509 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 S S N 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 H H H H 0.167722 0.168736 -0.360022 0.564059 0.510174 -0.878771 -0.369061 -0.370564 -0.430961 -0.399772 -0.698205 -0.210752 -0.157499 -0.242303 -0.208797 -0.250170 -0.163632 -0.215429 -0.214908 -0.238900 -0.211349 -0.237845 -0.252504 0.272962 0.267640 0.233493 0.242013 0.219562 0.228384 0.301309 0.281263 0.272218 0.254782 0.253495 0.242634 0.257032 0.229129 0.231824 0.230511 0.228757 0.222049 0.231696 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 S S N C C C C C C C C C C C C C C C C C C C C 0.167722 0.168736 -0.058713 0.564059 0.510174 -0.338169 -0.135568 -0.128550 -0.211399 -0.171388 -0.144725 -0.210752 -0.157499 0.012479 0.044698 -0.007537 0.093400 0.013701 0.016917 -0.008389 0.017408 -0.015796 -0.020808 0.00000 -2.37663392e-01 -2.82337841e-01 7.46871864e-01 3.35897961e+02 1.92504932e-01 2.63148320e+02 -3.52227208e+00 8.37443023e+00 1.83792322e+02 -12.9616 -6.1053 -5.8818 0.0011 0.0016 0.0017 2.1483 16.1873 19.0698 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 -9.2288 16.0743 19.0462 25.4707 36.2432 46.0837 70.5189 72.6301 87.4482 117.1906 151.1321 175.1483 201.3200 224.4786 236.1817 276.3160 324.4684 346.1815 358.0965 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