Gaussian 09 GINC-KIMIK2080 CBGUSER 000145347 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 380.4846999999997 0 1 AuxInfo=1/0/N:22,23,24,25,18,19,20,21,14,15,16,17,12,13,8,9,10,11,6,7,5,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(22,23,24,25)/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/rA:37SSSSCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s2s3s4;;;s1s6;s2s6;s3s7;s4s7;s6;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14s18;s15s19;s16s20;s17s21;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22594.inp" -scrdir="/scratch/" chk=000145347.chk nprocshared=4 mem=3GB #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 000145347 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 32 32 32 32 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 31.9720718 31.9720718 31.9720718 31.9720718 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 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 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 (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 1 1 2 2 3 3 4 4 6 6 6 7 7 7 8 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25 5 8 5 9 5 10 5 11 8 9 12 10 11 13 14 15 16 17 18 19 20 21 22 26 23 27 24 28 25 29 22 30 23 31 24 32 25 33 34 35 36 37 1.8321 1.7928 1.8471 1.7951 1.8322 1.7929 1.8473 1.7952 1.4253 1.4258 1.4244 1.4253 1.4257 1.4244 1.4053 1.4055 1.4053 1.4055 1.4022 1.402 1.402 1.4022 1.3872 1.0883 1.3874 1.0882 1.3871 1.0884 1.3872 1.0883 1.3882 1.0886 1.3882 1.0886 1.3882 1.0887 1.3881 1.0887 1.0858 1.0857 1.0858 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 5 1 1 1 2 2 3 8 8 9 10 10 11 1 1 6 2 2 6 3 3 7 4 4 7 6 6 18 7 7 20 8 8 22 9 9 23 10 10 24 11 11 25 12 12 22 12 12 23 13 13 24 13 13 25 14 14 18 15 15 19 16 16 20 17 17 21 1 2 3 4 5 5 5 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 8 9 10 11 2 3 4 3 4 4 9 12 12 11 13 13 6 14 14 6 15 15 7 16 16 7 17 17 18 19 19 20 21 21 22 26 26 23 27 27 24 28 28 25 29 29 22 30 30 23 31 31 24 32 32 25 33 33 18 34 34 19 35 35 20 36 36 21 37 37 101.5473 101.6993 101.5401 101.681 108.3067 114.2611 109.8675 109.8754 105.9107 108.295 125.6539 117.1531 117.1903 125.6521 117.1525 117.193 124.2279 114.9339 120.8275 124.3845 114.8478 120.7666 124.2325 114.9283 120.8296 124.3842 114.8466 120.7681 120.6897 120.6837 118.6257 120.6867 120.6752 118.6374 120.6953 121.009 118.295 120.7162 121.0102 118.2717 120.6931 121.0154 118.2907 120.717 121.0089 118.2721 120.9819 120.6602 118.357 120.9824 120.663 118.3534 120.9912 120.6561 118.3515 120.9868 120.6525 118.3594 119.6482 120.1885 120.163 119.6538 120.1803 120.1659 119.6421 120.1938 120.1637 119.6523 120.1828 120.165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 8 8 8 5 5 9 9 9 5 5 10 10 10 5 5 11 11 11 5 5 9 9 12 12 8 8 12 12 8 8 9 9 11 11 13 13 10 10 13 13 10 10 11 11 1 1 6 6 2 2 6 6 3 3 7 7 4 4 7 7 6 6 19 19 6 6 18 18 7 7 21 21 7 7 20 20 8 8 26 26 9 9 27 27 10 10 28 28 11 11 29 29 12 12 30 30 12 12 31 31 13 13 32 32 13 13 33 33 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 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 20 20 20 20 21 21 21 21 5 5 5 8 8 5 5 5 9 9 5 5 5 10 10 5 5 5 11 11 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 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 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 2 3 4 6 14 1 3 4 6 15 1 2 4 7 16 1 2 3 7 17 1 14 1 14 2 15 2 15 18 19 18 19 3 16 3 16 4 17 4 17 20 21 20 21 22 26 22 26 23 27 23 27 24 28 24 28 25 29 25 29 22 30 22 30 23 31 23 31 24 32 24 32 25 33 25 33 18 34 18 34 19 35 19 35 20 36 20 36 21 37 21 37 14 34 14 34 15 35 15 35 16 36 16 36 17 37 17 37 -60.4384 62.3749 -175.6891 31.9423 -149.2442 59.3586 -66.0791 177.1681 -29.1822 151.2011 62.3446 -175.6982 -60.4497 31.9074 -149.2156 -66.0238 177.2137 59.4007 -29.2219 151.1473 -0.4208 -179.1678 178.9675 0.2205 -1.0356 178.5596 179.5764 -0.8285 0.3593 -179.2834 179.8005 0.1577 -0.373 -179.187 179.0553 0.2414 -1.0386 178.5714 179.5332 -0.8567 0.3793 -179.306 179.8571 0.1718 -179.5324 0.7795 -0.6748 179.6371 -179.4271 0.0603 0.9411 -179.5715 -179.6274 0.711 -0.7087 179.6297 -179.402 0.0775 0.9526 -179.5679 -0.5061 179.8482 179.1439 -0.5018 0.4245 -179.9806 -179.2256 0.3693 -0.5556 179.8365 179.136 -0.4719 0.4418 -179.9739 -179.2498 0.3344 0.5343 -179.6917 -179.7693 0.0047 -0.3439 179.6277 -179.845 0.1266 0.539 -179.6794 -179.7903 -0.0088 -0.3233 179.6185 -179.8168 0.125 0.0532 -179.7208 179.7069 -0.0671 -0.3366 179.6918 -179.9406 0.0878 0.0901 -179.6915 179.7067 -0.0749 -0.3716 179.6866 -179.9651 0.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 18145 NPrTT= 89810 LenC2= 15183 LenP2D= 45464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.13D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00440 0.01171 0.01334 0.01458 0.01577 0.01636 0.01659 0.01663 0.01704 0.01812 0.01878 0.02006 0.02017 0.02018 0.02019 0.02108 0.02125 0.02125 0.02129 0.02137 0.02152 0.02153 0.02156 0.02194 0.02197 0.02201 0.02243 0.02252 0.02252 0.02285 0.02425 0.02656 0.09704 0.09861 0.13114 0.13780 0.15194 0.15967 0.15996 0.15998 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16013 0.16315 0.18752 0.20473 0.21400 0.22031 0.22062 0.22195 0.22359 0.22486 0.22584 0.22772 0.23411 0.23552 0.23617 0.23737 0.24095 0.24611 0.24870 0.24915 0.24917 0.25789 0.26259 0.26609 0.26745 0.34954 0.34961 0.34968 0.34971 0.35002 0.35008 0.35017 0.35086 0.35297 0.35306 0.35307 0.35309 0.35337 0.35524 0.38477 0.38756 0.39236 0.39552 0.42169 0.42728 0.42899 0.42919 0.45016 0.45028 0.45042 0.45401 0.45937 0.46089 0.46101 0.46168 0.46864 0.47388 0.47402 0.49216 RFO step: Lambda=-5.32414968D-08. 1 2 0.00163149 0.00000093 0.00000041 0.00000010 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 3.54869 3.47169 3.55470 3.48804 3.54868 3.47169 3.55470 3.48804 2.72715 2.72603 2.76123 2.72715 2.72602 2.76123 2.64899 2.64966 2.64899 2.64966 2.70809 2.70733 2.70809 2.70733 2.69117 2.06939 2.69042 2.06968 2.69117 2.06939 2.69042 2.06968 2.63275 2.07094 2.63270 2.07084 2.63275 2.07094 2.63269 2.07084 2.06880 2.06863 2.06880 2.06863 1.75613 1.75555 1.75614 1.75555 1.93128 2.00233 1.88067 1.88066 1.83020 1.93128 2.20315 2.04110 2.03888 2.20315 2.04110 2.03888 2.16791 1.99559 2.11732 2.19093 1.97289 2.11869 2.16792 1.99559 2.11732 2.19093 1.97289 2.11869 2.09698 2.09932 2.08680 2.09698 2.09932 2.08680 2.11055 2.08259 2.09002 2.10993 2.08592 2.08720 2.11056 2.08259 2.09002 2.10993 2.08592 2.08720 2.11068 2.06730 2.10520 2.10915 2.06874 2.10528 2.11068 2.06730 2.10520 2.10915 2.06874 2.10528 2.08948 2.08554 2.10810 2.09000 2.08402 2.10898 2.08948 2.08554 2.10810 2.09000 2.08401 2.10898 -1.04504 1.08712 -3.03668 0.59697 -2.61785 0.99676 -1.20514 3.02004 -0.49472 2.68593 1.08715 -3.03666 -1.04503 0.59698 -2.61784 -1.20517 3.02002 0.99674 -0.49470 2.68594 -0.10429 3.11541 3.04862 -0.01487 0.04486 -3.13884 -3.10804 -0.00855 -0.00231 -3.12958 -3.13368 0.02224 -0.10430 3.11540 3.04861 -0.01488 0.04486 -3.13883 -3.10804 -0.00855 -0.00231 -3.12958 -3.13367 0.02224 -3.04492 0.10359 0.02580 -3.10888 3.08812 -0.07191 -0.01624 3.10691 -3.04491 0.10359 0.02580 -3.10887 3.08812 -0.07191 -0.01624 3.10691 0.00897 -3.13699 3.13634 -0.00962 -0.01154 3.13596 -3.13889 0.00861 0.00896 -3.13699 3.13634 -0.00962 -0.01155 3.13596 -3.13890 0.00860 -0.01878 3.13388 3.11587 -0.01466 0.02767 -3.13472 -3.09546 0.02533 -0.01878 3.13388 3.11587 -0.01466 0.02768 -3.13472 -3.09546 0.02533 0.00137 3.13175 -3.13577 -0.00539 -0.01358 -3.13407 3.12198 0.00149 0.00137 3.13175 -3.13577 -0.00538 -0.01358 -3.13406 3.12198 0.00149 0.00004 0.00001 0.00002 -0.00001 0.00004 0.00001 0.00002 -0.00001 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 0.00001 0.00002 0.00001 0.00002 0.00003 0.00002 0.00003 0.00002 0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00001 0.00001 0.00000 0.00000 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0.00003 0.00003 -0.00004 0.00012 -0.00023 -0.00007 -0.00005 -0.00006 0.00014 0.00013 -0.00004 0.00012 -0.00024 -0.00008 -0.00006 -0.00006 0.00014 0.00014 -0.00014 -0.00005 -0.00010 -0.00001 0.00022 0.00007 0.00022 0.00007 -0.00013 -0.00005 -0.00009 -0.00001 0.00021 0.00008 0.00021 0.00008 0.00019 0.00011 0.00003 -0.00005 -0.00021 -0.00006 -0.00020 -0.00005 0.00019 0.00011 0.00003 -0.00005 -0.00020 -0.00006 -0.00019 -0.00005 0.00013 0.00000 0.00009 0.00000 0.00013 0.00000 0.00009 0.00000 0.00011 0.00003 0.00009 0.00011 0.00003 0.00009 -0.00003 0.00008 -0.00003 0.00008 0.00009 -0.00001 0.00009 -0.00001 0.00008 0.00003 -0.00004 0.00005 0.00008 0.00003 -0.00004 0.00005 -0.00003 0.00002 0.00005 0.00001 -0.00003 0.00002 0.00005 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00015 0.00021 -0.00016 0.00022 0.00014 0.00002 -0.00007 -0.00007 -0.00018 0.00014 -0.00007 0.00002 0.00006 -0.00007 0.00002 0.00006 -0.00014 0.00013 -0.00002 0.00028 -0.00015 -0.00011 -0.00014 0.00013 -0.00002 0.00028 -0.00015 -0.00011 -0.00006 -0.00001 0.00006 -0.00006 -0.00001 0.00006 0.00003 -0.00009 0.00006 0.00007 -0.00007 0.00000 0.00003 -0.00009 0.00006 0.00007 -0.00007 0.00000 0.00004 -0.00008 0.00004 -0.00003 0.00000 0.00003 0.00004 -0.00008 0.00004 -0.00003 0.00000 0.00003 -0.00001 0.00003 -0.00002 0.00002 0.00003 -0.00005 -0.00001 0.00003 -0.00002 0.00002 0.00003 -0.00005 -0.00033 -0.00030 -0.00015 0.00128 0.00080 -0.00095 -0.00102 -0.00106 0.00182 0.00136 -0.00029 -0.00015 -0.00033 0.00130 0.00081 -0.00104 -0.00108 -0.00096 0.00185 0.00138 -0.00070 -0.00019 -0.00075 -0.00024 -0.00116 -0.00066 -0.00111 -0.00061 0.00030 0.00044 0.00025 0.00039 -0.00071 -0.00019 -0.00077 -0.00025 -0.00118 -0.00068 -0.00112 -0.00061 0.00030 0.00045 0.00025 0.00040 0.00052 0.00036 0.00004 -0.00011 0.00081 0.00069 0.00036 0.00024 0.00053 0.00037 0.00004 -0.00012 0.00082 0.00070 0.00037 0.00024 -0.00015 -0.00011 -0.00029 -0.00025 0.00008 0.00013 0.00022 0.00027 -0.00015 -0.00011 -0.00030 -0.00026 0.00008 0.00013 0.00022 0.00028 0.00012 0.00002 0.00027 0.00017 0.00013 0.00002 0.00026 0.00014 0.00012 0.00002 0.00028 0.00018 0.00013 0.00002 0.00026 0.00015 -0.00006 0.00004 -0.00010 0.00000 -0.00035 -0.00023 -0.00040 -0.00028 -0.00006 0.00004 -0.00011 0.00000 -0.00035 -0.00024 -0.00040 -0.00029 3.54882 3.47170 3.55479 3.48804 3.54882 3.47169 3.55479 3.48804 2.72726 2.72606 2.76132 2.72726 2.72605 2.76132 2.64897 2.64974 2.64897 2.64974 2.70818 2.70732 2.70818 2.70732 2.69124 2.06941 2.69038 2.06973 2.69125 2.06941 2.69038 2.06973 2.63272 2.07096 2.63274 2.07085 2.63272 2.07096 2.63274 2.07085 2.06881 2.06864 2.06881 2.06864 1.75598 1.75576 1.75598 1.75577 1.93142 2.00235 1.88060 1.88059 1.83002 1.93142 2.20308 2.04112 2.03893 2.20308 2.04112 2.03893 2.16778 1.99572 2.11729 2.19121 1.97274 2.11858 2.16778 1.99572 2.11729 2.19122 1.97274 2.11858 2.09692 2.09931 2.08686 2.09693 2.09931 2.08686 2.11058 2.08249 2.09009 2.11000 2.08585 2.08719 2.11058 2.08249 2.09009 2.11000 2.08585 2.08719 2.11072 2.06723 2.10523 2.10912 2.06874 2.10531 2.11072 2.06723 2.10524 2.10912 2.06874 2.10531 2.08948 2.08557 2.10808 2.09002 2.08405 2.10892 2.08948 2.08557 2.10809 2.09002 2.08405 2.10893 -1.04537 1.08683 -3.03682 0.59825 -2.61705 0.99582 -1.20616 3.01898 -0.49289 2.68729 1.08685 -3.03681 -1.04536 0.59828 -2.61703 -1.20621 3.01894 0.99578 -0.49285 2.68733 -0.10498 3.11522 3.04787 -0.01511 0.04369 -3.13950 -3.10915 -0.00916 -0.00202 -3.12914 -3.13343 0.02263 -0.10501 3.11521 3.04784 -0.01513 0.04368 -3.13951 -3.10916 -0.00916 -0.00200 -3.12913 -3.13342 0.02264 -3.04440 0.10395 0.02584 -3.10899 3.08894 -0.07122 -0.01588 3.10715 -3.04439 0.10396 0.02585 -3.10899 3.08894 -0.07122 -0.01588 3.10715 0.00882 -3.13710 3.13604 -0.00987 -0.01147 3.13609 -3.13867 0.00888 0.00881 -3.13710 3.13604 -0.00987 -0.01147 3.13609 -3.13868 0.00888 -0.01866 3.13390 3.11614 -0.01449 0.02781 -3.13470 -3.09520 0.02547 -0.01866 3.13389 3.11615 -0.01448 0.02781 -3.13470 -3.09520 0.02548 0.00131 3.13179 -3.13587 -0.00539 -0.01393 -3.13430 3.12158 0.00121 0.00130 3.13179 -3.13587 -0.00539 -0.01393 -3.13430 3.12158 0.00121 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000011 0.006107 0.001632 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.098315e-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 1 1 2 2 3 3 4 4 6 6 6 7 7 7 8 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25 5 8 5 9 5 10 5 11 8 9 12 10 11 13 14 15 16 17 18 19 20 21 22 26 23 27 24 28 25 29 22 30 23 31 24 32 25 33 34 35 36 37 1.8779 1.8371 1.8811 1.8458 1.8779 1.8371 1.8811 1.8458 1.4431 1.4426 1.4612 1.4431 1.4426 1.4612 1.4018 1.4021 1.4018 1.4021 1.4331 1.4327 1.4331 1.4327 1.4241 1.0951 1.4237 1.0952 1.4241 1.0951 1.4237 1.0952 1.3932 1.0959 1.3932 1.0958 1.3932 1.0959 1.3932 1.0958 1.0948 1.0947 1.0948 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 5 1 1 1 2 2 3 8 8 9 10 10 11 1 1 6 2 2 6 3 3 7 4 4 7 6 6 18 7 7 20 8 8 22 9 9 23 10 10 24 11 11 25 12 12 22 12 12 23 13 13 24 13 13 25 14 14 18 15 15 19 16 16 20 17 17 21 1 2 3 4 5 5 5 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 8 9 10 11 2 3 4 3 4 4 9 12 12 11 13 13 6 14 14 6 15 15 7 16 16 7 17 17 18 19 19 20 21 21 22 26 26 23 27 27 24 28 28 25 29 29 22 30 30 23 31 31 24 32 32 25 33 33 18 34 34 19 35 35 20 36 36 21 37 37 100.6191 100.5854 100.6194 100.5858 110.654 114.7251 107.7543 107.7541 104.8628 110.6543 126.2314 116.9466 116.819 126.2314 116.9466 116.8191 124.2124 114.3387 121.3134 125.5312 113.0386 121.392 124.2124 114.3388 121.3133 125.5313 113.0385 121.3919 120.1481 120.282 119.5649 120.1482 120.2819 119.5648 120.9258 119.3234 119.7496 120.8898 119.5143 119.5875 120.9259 119.3235 119.7494 120.8898 119.5143 119.5875 120.933 118.4477 120.6188 120.8452 118.5302 120.6238 120.9329 118.4476 120.619 120.8452 118.5302 120.6237 119.7186 119.4928 120.7855 119.7483 119.4053 120.8355 119.7186 119.4928 120.7855 119.7483 119.4053 120.8355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 8 8 8 5 5 9 9 9 5 5 10 10 10 5 5 11 11 11 5 5 9 9 12 12 8 8 12 12 8 8 9 9 11 11 13 13 10 10 13 13 10 10 11 11 1 1 6 6 2 2 6 6 3 3 7 7 4 4 7 7 6 6 19 19 6 6 18 18 7 7 21 21 7 7 20 20 8 8 26 26 9 9 27 27 10 10 28 28 11 11 29 29 12 12 30 30 12 12 31 31 13 13 32 32 13 13 33 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 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 20 20 20 20 21 21 21 5 5 5 8 8 5 5 5 9 9 5 5 5 10 10 5 5 5 11 11 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 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 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 2 3 4 6 14 1 3 4 6 15 1 2 4 7 16 1 2 3 7 17 1 14 1 14 2 15 2 15 18 19 18 19 3 16 3 16 4 17 4 17 20 21 20 21 22 26 22 26 23 27 23 27 24 28 24 28 25 29 25 29 22 30 22 30 23 31 23 31 24 32 24 32 25 33 25 33 18 34 18 34 19 35 19 35 20 36 20 36 21 37 21 37 14 34 14 34 15 35 15 35 16 36 16 36 17 37 17 -59.8765 62.2876 -173.9888 34.2041 -149.9915 57.1104 -69.0495 173.0357 -28.3451 153.8923 62.2889 -173.988 -59.8757 34.2043 -149.9912 -69.051 173.0344 57.1092 -28.3444 153.8931 -5.9752 178.4999 174.6732 -0.8517 2.5702 -179.842 -178.0775 -0.4897 -0.1326 -179.3118 -179.5465 1.2743 -5.9759 178.499 174.6726 -0.8525 2.5703 -179.842 -178.0775 -0.4897 -0.1321 -179.3117 -179.5459 1.2745 -174.461 5.9353 1.478 -178.1257 176.9365 -4.1203 -0.9305 178.0127 -174.4607 5.9355 1.4785 -178.1253 176.9362 -4.1204 -0.9307 178.0127 0.5137 -179.7362 179.6988 -0.5511 -0.6614 179.6773 -179.8454 0.4933 0.5136 -179.7364 179.6991 -0.551 -0.6615 179.6772 -179.8459 0.4928 -1.076 179.558 178.526 -0.84 1.5857 -179.6063 -177.3568 1.4513 -1.0761 179.5579 178.5261 -0.84 1.5859 -179.6062 -177.3567 1.4512 0.0784 179.436 -179.6662 -0.3086 -0.7781 -179.5687 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 380.4846999999997 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4.934739 0.000000 3.350527 1.845790 3.459703 4.522246 2.867226 1.442551 5.854457 2.573814 0.000000 3.509537 4.548432 1.837140 3.385630 2.858857 4.934719 1.443145 4.267866 5.059787 0.000000 3.459739 4.522250 3.350526 1.845791 2.867234 5.854464 1.442550 5.059807 5.732558 2.573813 0.000000 4.218287 4.236664 4.816859 6.449526 4.616862 1.461179 7.020231 2.475655 2.473457 6.043914 7.233355 0.000000 4.816912 6.449532 4.218285 4.236666 4.616874 7.020239 1.461180 6.043946 7.233354 2.475654 2.473458 8.177222 0.000000 2.731812 4.787317 4.500579 5.671372 4.091860 2.480007 5.535441 1.401787 3.836762 4.876808 5.854319 2.835831 6.397486 0.000000 4.751483 2.720039 4.441928 5.633096 4.108128 2.480748 7.064048 3.837997 1.402140 6.179722 6.952621 2.834202 8.457544 4.957695 0.000000 4.500596 5.671372 2.731811 4.787318 4.091862 5.535411 2.480006 4.876799 5.854293 1.401787 3.836760 6.397438 2.835828 5.187169 6.881284 0.000000 4.441972 5.633103 4.751483 2.720038 4.108138 7.064067 2.480747 6.179754 6.952631 3.837996 1.402140 8.457561 2.834203 6.881323 8.182776 4.957693 0.000000 4.662054 5.436339 5.590289 7.281281 5.467895 2.508390 7.444991 2.835285 3.795051 6.485602 7.799011 1.433058 8.427395 2.436434 4.267059 6.635247 8.967360 0.000000 5.411851 4.669950 5.572442 7.267979 5.476233 2.509729 8.069432 3.797419 2.835031 7.023929 8.239844 1.432657 9.294609 4.268267 2.436432 7.371447 9.499668 2.476323 0.000000 5.590335 7.281286 4.662053 5.436342 5.467905 7.444991 2.508392 6.485627 7.799004 2.835287 3.795051 8.427383 1.433057 6.635288 8.967336 2.436433 4.267059 8.529663 9.541280 0.000000 5.572501 7.267986 5.411849 4.669950 5.476246 8.069452 2.509729 7.023971 8.239850 3.797418 2.835031 9.294623 1.432657 7.371506 9.499659 4.268264 2.436431 9.541307 10.442512 2.476322 0.000000 4.089218 5.662933 5.466003 6.961957 5.265470 2.883899 6.808048 2.458655 4.323174 5.989664 7.214076 2.459106 7.639292 1.424106 5.137812 6.099892 8.284075 1.393192 3.757190 7.718174 8.682010 0.000000 5.630226 4.083601 5.426574 6.932185 5.280328 2.884551 8.095643 4.324525 2.458178 7.090305 8.126586 2.457663 9.424431 5.138082 1.423710 7.591685 9.386222 3.756559 1.393163 9.788136 10.539405 4.915824 0.000000 5.466034 6.961960 4.089217 5.662935 5.265477 6.808031 2.883900 5.989670 7.214057 2.458656 4.323174 7.639258 2.459105 6.099911 8.284040 1.424106 5.137811 7.718149 8.681961 1.393192 3.757189 7.017886 8.976510 0.000000 5.426630 6.932194 5.630224 4.083601 5.280341 8.095668 2.884550 7.090348 8.126598 4.324524 2.458179 9.424453 2.457663 7.591741 9.386222 5.138080 1.423710 9.788170 10.539416 3.756558 1.393162 8.976559 10.528464 4.915822 0.000000 2.792579 5.400197 4.828576 5.729358 4.389070 3.465646 5.257322 2.160496 4.728292 4.799016 5.617678 3.930715 5.922507 1.095073 5.939742 5.060266 6.503396 3.425435 5.363122 6.140922 6.793516 2.185164 6.210429 5.755377 7.059514 0.000000 5.365214 2.767892 4.747665 5.678552 4.410613 3.467483 7.369617 4.731071 2.163003 6.553612 7.145751 3.928960 8.801316 5.940838 1.095229 7.339525 8.336532 5.361682 3.424139 9.385370 9.793423 6.210510 2.183181 8.751420 9.596238 6.875728 0.000000 4.828579 5.729356 2.792581 5.400200 4.389070 5.257275 3.465646 4.798988 5.617643 2.160497 4.728291 5.922437 3.930713 5.060244 6.503348 1.095073 5.939741 6.140855 6.793437 3.425433 5.363119 5.755332 7.059444 2.185162 6.210427 5.103327 7.005714 0.000000 4.747701 5.678559 5.365214 2.767891 4.410620 7.369639 3.467482 6.553643 7.145764 4.731069 2.163003 8.801338 3.928961 7.339560 8.336539 5.940836 1.095229 9.385397 9.793440 5.361682 3.424139 8.751453 9.596248 6.210509 2.183182 7.005753 8.414042 6.875726 0.000000 5.757021 6.385233 6.546360 8.353642 6.524540 3.491473 8.472350 3.931109 4.652206 7.457362 8.874540 2.179646 9.419698 3.437059 4.873681 7.497143 10.053113 1.095894 2.676954 9.435067 10.561450 2.167310 4.066929 8.551002 10.852422 4.339823 5.948198 6.908858 10.480696 0.000000 6.363806 5.765036 6.532166 8.342616 6.531704 3.492878 9.012133 4.654904 3.930793 7.918346 9.254485 2.180153 10.183281 4.875535 3.436851 8.139739 10.518478 2.678222 1.095839 10.335647 11.361432 4.068313 2.167290 9.408369 11.517179 5.950838 4.337715 7.480646 10.838159 2.410249 0.000000 6.546409 8.353648 5.757020 6.385234 6.524551 8.472355 3.491474 7.457391 8.874535 3.931111 4.652205 9.419692 2.179644 7.497192 10.053092 3.437059 4.873679 9.435075 10.561427 1.095894 2.676952 8.551036 10.852391 2.167311 4.066926 6.908934 10.480670 4.339823 5.948196 10.313252 11.326883 0.000000 6.532228 8.342624 6.363804 5.765036 6.531717 9.012156 3.492878 7.918394 9.254494 4.654904 3.930793 10.183299 2.180153 8.139807 10.518470 4.875533 3.436850 10.335681 11.361434 2.678222 1.095839 9.408426 11.517170 4.068313 2.167288 7.480737 10.838141 5.950836 4.337714 11.326912 12.246264 2.410247 0.000000 4.907870 6.728881 6.350327 7.844894 6.214345 3.978474 7.440244 3.441917 5.417888 6.663408 7.929406 3.456093 8.114147 2.182125 6.204674 6.622093 8.931052 2.168125 4.642703 8.073416 9.124122 1.094761 5.886671 7.378733 9.500599 2.506499 7.284630 6.276987 9.437783 2.511690 4.766145 8.810341 9.758287 0.000000 6.694426 4.894562 6.304017 7.807542 6.231374 3.979019 9.051515 5.419188 3.440932 8.021463 9.069213 3.455190 10.393295 6.205262 2.180745 8.494186 10.330313 4.643016 2.168551 10.740968 11.518687 5.887314 1.094671 9.891509 11.496169 7.284981 2.502065 7.909729 10.512470 4.765972 2.512484 11.809570 12.502876 6.806241 0.000000 6.350353 7.844895 4.907868 6.728883 6.214350 7.440220 3.978475 6.663408 7.929383 3.441918 5.417888 8.114104 3.456092 6.622105 8.931013 2.182125 6.204673 8.073381 9.124062 2.168126 4.642702 7.378724 9.500540 1.094761 5.886670 6.277026 9.437745 2.506496 7.284630 8.810295 9.758217 2.511693 4.766146 7.628530 10.383230 0.000000 6.304075 7.807551 6.694425 4.894561 6.231386 9.051545 3.979018 8.021511 9.069228 5.419187 3.440933 10.393325 3.455190 8.494248 10.330317 6.205260 2.180745 10.741010 11.518705 4.643015 2.168552 9.891567 11.496175 5.887313 1.094671 7.909804 10.512463 7.284980 2.502065 11.809610 12.502896 4.765969 2.512483 10.383297 12.462520 6.806241 0.000000 0.3537664 0.1229547 0.1091087 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= 288 288 288 288 289 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 18145 NPrTT= 89810 LenC2= 15036 LenP2D= 44822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.23D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 285 285 285 285 285 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -2397.67199310341 -2394.94511745552 2.726875647892 -2397.41845253402 -2.473335078501 -2398.18561188457 -0.767159350549 -2398.19426796901 -0.008656084437 -2398.24461625948 -0.050348290476 -2398.24963608060 -0.005019821114 -2398.25022882341 -0.000592742810 -2398.25028990981 -0.000061086401 -2398.25029130952 -0.000001399714 -2398.25042590470 -0.000134595177 -2398.25044347916 -0.000017574466 -2398.25044171032 0.000001768842 -2398.25044375979 -0.000002049472 -2398.25044380733 -0.000000047532 -2398.25044380854 -0.000000001213 -2398.25044380902 -0.000000000486 -2398.25044380906 -0.000000000038 -2398.25044380902 0.000000000039 -2398.25044381 19 2.391344412474e+03 -1.113032852832e+04 3.603454809726e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303204 IEndB= 303204 NGot= 402653184 MDV= 402460563 LenX= 402460563 LenY= 402366486 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. 4.43165936e-04 -1.17969819e+00 9.47157129e-04 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 16 16 16 16 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 -0.016361726 -0.003448549 0.024665656 -0.002294273 0.026965047 -0.005963304 0.016330452 -0.003404870 -0.024644480 0.002301385 0.026914290 0.005953360 -0.000033965 -0.001266456 -0.000028870 -0.010673751 0.007846452 0.002337713 0.010755744 0.007842149 -0.002366979 -0.001242558 -0.012340526 0.002439444 0.008064380 -0.000220699 -0.008171328 0.001290994 -0.012295427 -0.002421504 -0.008059043 -0.000142803 0.008204546 0.008275781 -0.006172582 -0.001889155 -0.008313843 -0.006045793 0.002054052 -0.019016879 0.014248420 0.003187232 -0.020616783 0.014765657 0.003665176 0.019042001 0.014207228 -0.003256186 0.020699282 0.014916416 -0.003676309 0.001103466 -0.021906581 0.010287386 0.018850626 0.008175818 -0.013475682 -0.001222075 -0.022067357 -0.010403282 -0.018842958 0.008043098 0.013395863 0.019756771 -0.011271461 -0.001592762 0.018769614 -0.013183138 0.000153642 -0.019801331 -0.011275214 0.001646533 -0.018893387 -0.013218711 -0.000053484 -0.006541373 0.001495460 0.000761872 -0.004666641 0.004511277 -0.001928884 0.006513823 0.001522666 -0.000741692 0.004671961 0.004435997 0.001887408 0.005290714 0.000034745 -0.003289440 0.001889804 -0.005774075 0.001197875 -0.005232988 0.000055337 0.003294292 -0.001853953 -0.005738960 -0.001196552 -0.000107288 -0.005521668 0.002685197 0.004374129 0.002427577 -0.003428756 0.000108605 -0.005515475 -0.002679213 -0.004314716 0.002402711 0.003390614 0.026965047 0.010360550 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2398.27054566807 -2398.27057060444 -0.000024936371 -2398.27057036027 0.000000244164 -2398.27057074752 -0.000000387249 -2398.27057077064 -0.000000023118 -2398.27057077448 -0.000000003840 -2398.27057077485 -0.000000000367 -2398.27057077487 -0.000000000025 -2398.27057077 8 2.389800756673e+03 -1.103071273081e+04 3.554641928505e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303204 IEndB= 303204 NGot= 402653184 MDV= 402460563 LenX= 402460563 LenY= 402366486 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 0.74110 1.22724 0.97924 1.00623 1.08468 0.84805 1.79680 1.80189 1.79528 0.21114 0.21005 0.21195 0.67910 0.74726 0.65216 0.53316 0.59771 0.50370 0.74110 1.22725 0.97914 1.00617 1.08799 0.85186 1.78770 1.79455 1.81176 0.21255 0.21185 0.20862 0.56208 0.64596 0.87293 0.25820 0.49119 0.88393 0.74110 1.22724 0.97924 1.00623 1.08468 0.84805 1.79680 1.80190 1.79527 0.21114 0.21005 0.21196 0.67909 0.74737 0.65206 0.53315 0.59794 0.50348 0.74110 1.22725 0.97914 1.00617 1.08799 0.85186 1.78770 1.79455 1.81176 0.21255 0.21185 0.20862 0.56208 0.64598 0.87291 0.25820 0.49125 0.88386 1.17466 0.81389 0.67464 1.06646 0.82160 0.82623 0.82364 0.32896 0.31374 0.31174 1.17431 0.81378 0.74715 0.47360 0.88323 0.88451 0.84072 -0.26825 -0.17659 0.05846 1.17431 0.81378 0.74715 0.47360 0.88324 0.88447 0.84075 -0.26827 -0.17647 0.05835 1.17441 0.81381 0.73569 0.71613 0.83288 0.89119 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1.17437 0.81401 0.75261 0.55677 0.90071 0.90242 0.81407 0.15215 0.17881 0.19562 1.17440 0.81414 0.75491 0.52491 0.88873 0.90599 0.81547 0.00969 0.16871 0.18399 1.17440 0.81414 0.75487 0.52509 0.90080 0.89065 0.81879 0.11688 0.03945 0.20581 1.17440 0.81414 0.75491 0.52491 0.88874 0.90591 0.81555 0.00969 0.16874 0.18396 1.17440 0.81414 0.75487 0.52509 0.90081 0.89057 0.81886 0.11687 0.03953 0.20574 0.51359 0.23629 0.51371 0.23707 0.51359 0.23629 0.51371 0.23707 0.51550 0.24182 0.51544 0.24144 0.51550 0.24182 0.51544 0.24144 0.51534 0.24973 0.51526 0.24910 0.51534 0.24973 0.51526 0.24910 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 S S S S 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 0.373254 0.365170 0.373254 0.365168 -1.155571 0.569076 0.569075 -0.340267 -0.343793 -0.340270 -0.343792 0.436842 0.436842 -0.284907 -0.288182 -0.284905 -0.288182 -0.441737 -0.441554 -0.441736 -0.441553 -0.240951 -0.240877 -0.240951 -0.240877 0.250123 0.249217 0.250123 0.249216 0.242681 0.243123 0.242681 0.243122 0.234928 0.235641 0.234928 0.235641 0.00000 -2.60435203e-05 -1.18679482e+00 -3.58087959e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 -3.0165 -0.0009 3.0165 -140.5214 -163.0541 -174.7716 0.0019 -9.4138 0.0027 18.9276 -3.6051 -15.3225 0.0019 -9.4138 0.0027 -0.0485 -149.7445 -0.1956 0.0095 -66.9281 -0.0646 -0.0488 -51.7455 -0.0591 -45.0277 -8774.5723 -2723.0295 -1433.1015 0.1452 -411.5248 0.0260 -0.2758 -10.8099 -0.1953 -1904.8635 -1912.5256 -644.0962 -0.0184 10.6513 -0.0002 0 -2398.2705708 8.477E-9 1.911E-5 14.0722083,-2.6802785,-11.3919298,0.0014132,-6.9989472,0.0019754 C01 [X(C21H12S4)] -0.000026 -1.1867948 -0.0003581 @ -0.000008329 -0.000018256 0.000049368 0.000021825 0.000012526 -0.000026646 0.000008487 -0.000018124 -0.000049734 -0.000021887 0.000012581 0.000026784 -0.000000089 0.000011942 0.000000318 0.000031333 -0.000013639 -0.000010090 -0.000030877 -0.000013265 0.000010288 -0.000045603 0.000003409 0.000011364 -0.000058957 0.000037478 0.000015714 0.000045552 0.000002777 -0.000011313 0.000058796 0.000037320 -0.000015879 0.000026335 -0.000008794 -0.000011256 -0.000026506 -0.000008536 0.000011642 0.000011069 0.000001963 -0.000004973 0.000030429 -0.000018967 0.000007811 -0.000010886 0.000002130 0.000004919 -0.000030400 -0.000018771 -0.000007815 -0.000020247 -0.000031134 0.000038221 0.000017594 0.000019023 -0.000001376 0.000020068 -0.000031413 -0.000038545 -0.000017653 0.000018740 0.000000987 0.000014842 -0.000003644 -0.000001645 -0.000008774 0.000009398 0.000002335 -0.000015039 -0.000003577 0.000001708 0.000008785 0.000009471 -0.000002078 -0.000016614 0.000004392 0.000003794 -0.000007710 0.000013278 0.000000517 0.000016557 0.000004512 -0.000003828 0.000007660 0.000013146 -0.000000529 0.000006852 0.000001845 -0.000006726 -0.000001183 -0.000012925 0.000002390 -0.000006740 0.000001818 0.000006723 0.000001238 -0.000012931 -0.000002329 0.000001478 -0.000003648 0.000007671 0.000010444 0.000001783 0.000008747 -0.000001444 -0.000003640 -0.000007705 -0.000010407 0.000001732 -0.000008832 380.4846999999997 AuxInfo=1/0/N:22,23,24,25,18,19,20,21,14,15,16,17,12,13,8,9,10,11,6,7,5,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(22,23,24,25)/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/rA:37SSSSCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s2s3s4;;;s1s6;s2s6;s3s7;s4s7;s6;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14s18;s15s19;s16s20;s17s21;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000145347 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C21H12S4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 380.4846999999997 0 1 AuxInfo=1/0/N:22,23,24,25,18,19,20,21,14,15,16,17,12,13,8,9,10,11,6,7,5,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(22,23,24,25)/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/rA:37SSSSCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s2s3s4;;;s1s6;s2s6;s3s7;s4s7;s6;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14s18;s15s19;s16s20;s17s21;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29411.inp" -scrdir="/scratch/" chk=000145347-Freq.chk nprocshared=8 mem=21GB #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 000145347 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 32 32 32 32 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 31.9720718 31.9720718 31.9720718 31.9720718 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 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 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 (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| 0.000055 0.000019 0.007139 0.002873 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.623917e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2687.9994288930 306 696 306 101 101 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 37 37 37 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 0 380.4846999999997 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3.459739 4.522250 3.350526 1.845790 2.867235 5.854464 1.442550 5.059807 5.732558 2.573813 0.000000 4.218287 4.236664 4.816859 6.449526 4.616862 1.461179 7.020230 2.475654 2.473457 6.043914 7.233355 0.000000 4.816912 6.449532 4.218285 4.236665 4.616874 7.020240 1.461180 6.043946 7.233353 2.475653 2.473458 8.177222 0.000000 2.731812 4.787316 4.500578 5.671372 4.091859 2.480007 5.535441 1.401786 3.836761 4.876808 5.854319 2.835831 6.397486 0.000000 4.751484 2.720039 4.441928 5.633097 4.108128 2.480749 7.064048 3.837997 1.402140 6.179723 6.952622 2.834203 8.457545 4.957695 0.000000 4.500596 5.671372 2.731812 4.787318 4.091863 5.535412 2.480006 4.876799 5.854294 1.401787 3.836760 6.397439 2.835828 5.187169 6.881285 0.000000 4.441972 5.633104 4.751483 2.720038 4.108139 7.064067 2.480748 6.179755 6.952631 3.837996 1.402140 8.457561 2.834203 6.881323 8.182777 4.957693 0.000000 4.662054 5.436339 5.590289 7.281281 5.467894 2.508390 7.444990 2.835285 3.795050 6.485602 7.799011 1.433057 8.427395 2.436434 4.267059 6.635247 8.967360 0.000000 5.411851 4.669950 5.572441 7.267979 5.476233 2.509729 8.069431 3.797419 2.835031 7.023929 8.239844 1.432657 9.294608 4.268266 2.436432 7.371447 9.499668 2.476323 0.000000 5.590336 7.281286 4.662053 5.436341 5.467906 7.444991 2.508392 6.485627 7.799004 2.835286 3.795051 8.427383 1.433057 6.635288 8.967337 2.436433 4.267059 8.529663 9.541279 0.000000 5.572501 7.267986 5.411849 4.669950 5.476247 8.069452 2.509729 7.023972 8.239851 3.797418 2.835031 9.294624 1.432657 7.371506 9.499660 4.268264 2.436432 9.541308 10.442512 2.476322 0.000000 4.089218 5.662933 5.466003 6.961958 5.265471 2.883900 6.808048 2.458655 4.323174 5.989665 7.214076 2.459107 7.639292 1.424106 5.137813 6.099892 8.284075 1.393192 3.757191 7.718174 8.682010 0.000000 5.630226 4.083601 5.426574 6.932186 5.280328 2.884551 8.095643 4.324526 2.458178 7.090306 8.126587 2.457664 9.424431 5.138082 1.423710 7.591686 9.386223 3.756559 1.393163 9.788137 10.539406 4.915824 0.000000 5.466034 6.961960 4.089217 5.662935 5.265477 6.808031 2.883900 5.989670 7.214058 2.458656 4.323173 7.639258 2.459105 6.099911 8.284041 1.424105 5.137811 7.718149 8.681961 1.393191 3.757189 7.017887 8.976511 0.000000 5.426630 6.932194 5.630225 4.083601 5.280341 8.095668 2.884551 7.090348 8.126598 4.324524 2.458179 9.424453 2.457664 7.591741 9.386222 5.138080 1.423710 9.788170 10.539416 3.756559 1.393162 8.976560 10.528464 4.915823 0.000000 2.792579 5.400196 4.828576 5.729358 4.389070 3.465646 5.257322 2.160496 4.728291 4.799017 5.617678 3.930715 5.922507 1.095073 5.939742 5.060267 6.503396 3.425435 5.363122 6.140923 6.793517 2.185163 6.210429 5.755377 7.059515 0.000000 5.365214 2.767892 4.747665 5.678552 4.410612 3.467483 7.369617 4.731071 2.163004 6.553613 7.145751 3.928961 8.801316 5.940838 1.095229 7.339525 8.336532 5.361682 3.424140 9.385370 9.793423 6.210511 2.183182 8.751420 9.596238 6.875728 0.000000 4.828579 5.729356 2.792580 5.400199 4.389070 5.257275 3.465646 4.798988 5.617642 2.160497 4.728291 5.922437 3.930713 5.060243 6.503348 1.095073 5.939741 6.140854 6.793436 3.425434 5.363119 5.755332 7.059444 2.185163 6.210427 5.103328 7.005714 0.000000 4.747701 5.678559 5.365214 2.767890 4.410621 7.369639 3.467482 6.553643 7.145763 4.731069 2.163003 8.801338 3.928961 7.339560 8.336539 5.940836 1.095229 9.385397 9.793440 5.361682 3.424140 8.751453 9.596248 6.210509 2.183182 7.005753 8.414042 6.875726 0.000000 5.757021 6.385232 6.546359 8.353642 6.524539 3.491473 8.472350 3.931108 4.652205 7.457361 8.874539 2.179645 9.419698 3.437058 4.873681 7.497143 10.053113 1.095894 2.676954 9.435067 10.561450 2.167310 4.066929 8.551002 10.852422 4.339823 5.948198 6.908857 10.480696 0.000000 6.363807 5.765036 6.532166 8.342617 6.531704 3.492878 9.012133 4.654904 3.930793 7.918347 9.254486 2.180153 10.183281 4.875535 3.436851 8.139740 10.518478 2.678222 1.095839 10.335648 11.361433 4.068314 2.167290 9.408369 11.517180 5.950838 4.337715 7.480646 10.838159 2.410249 0.000000 6.546409 8.353648 5.757020 6.385233 6.524551 8.472355 3.491473 7.457391 8.874535 3.931110 4.652205 9.419692 2.179644 7.497192 10.053092 3.437059 4.873679 9.435075 10.561427 1.095894 2.676951 8.551036 10.852392 2.167311 4.066926 6.908934 10.480670 4.339824 5.948195 10.313252 11.326883 0.000000 6.532228 8.342624 6.363804 5.765036 6.531717 9.012156 3.492879 7.918394 9.254493 4.654904 3.930792 10.183299 2.180153 8.139807 10.518471 4.875533 3.436849 10.335681 11.361434 2.678222 1.095839 9.408426 11.517170 4.068312 2.167288 7.480737 10.838141 5.950837 4.337714 11.326912 12.246264 2.410247 0.000000 4.907870 6.728881 6.350328 7.844895 6.214346 3.978475 7.440244 3.441917 5.417888 6.663409 7.929406 3.456093 8.114148 2.182126 6.204675 6.622093 8.931053 2.168126 4.642703 8.073417 9.124122 1.094761 5.886671 7.378733 9.500599 2.506499 7.284631 6.276987 9.437783 2.511690 4.766146 8.810342 9.758288 0.000000 6.694426 4.894561 6.304017 7.807542 6.231373 3.979019 9.051514 5.419188 3.440933 8.021463 9.069213 3.455190 10.393295 6.205262 2.180744 8.494187 10.330313 4.643016 2.168552 10.740968 11.518687 5.887315 1.094671 9.891510 11.496169 7.284981 2.502065 7.909729 10.512470 4.765972 2.512484 11.809570 12.502876 6.806242 0.000000 6.350353 7.844895 4.907868 6.728883 6.214350 7.440220 3.978475 6.663408 7.929383 3.441917 5.417887 8.114104 3.456092 6.622105 8.931013 2.182124 6.204673 8.073381 9.124062 2.168125 4.642702 7.378724 9.500541 1.094761 5.886670 6.277027 9.437745 2.506496 7.284630 8.810295 9.758217 2.511693 4.766146 7.628530 10.383230 0.000000 6.304075 7.807551 6.694425 4.894561 6.231387 9.051546 3.979019 8.021511 9.069229 5.419187 3.440933 10.393325 3.455190 8.494248 10.330318 6.205260 2.180744 10.741010 11.518705 4.643016 2.168552 9.891567 11.496176 5.887313 1.094671 7.909805 10.512463 7.284980 2.502065 11.809610 12.502896 4.765969 2.512483 10.383298 12.462520 6.806241 0.000000 C21H12S4 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 0 380.4846999999997 AuxInfo=1/0/N:22,23,24,25,18,19,20,21,14,15,16,17,12,13,8,9,10,11,6,7,5,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(22,23,24,25)/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/rA:37SSSSCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s2s3s4;;;s1s6;s2s6;s3s7;s4s7;s6;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14s18;s15s19;s16s20;s17s21;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3537664 0.1229547 0.1091087 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= 18145 NPrTT= 89810 LenC2= 15036 LenP2D= 44822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.23D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 286 286 287 287 287 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -2397.79599031158 -2395.39625208727 2.399738224303 -2397.57129996396 -2.175047876689 -2398.21049320466 -0.639193240699 -2398.19508932779 0.015403876873 -2398.24764146829 -0.052552140505 -2398.27037653557 -0.022735067279 -2398.27052318060 -0.000146645033 -2398.27059435130 -0.000071170699 -2398.27059760043 -0.000003249129 -2398.27057816829 0.000019432146 -2398.27057896230 -0.000000794015 -2398.27057855437 0.000000407934 -2398.27057907958 -0.000000525209 -2398.27057910151 -0.000000021936 -2398.27057910258 -0.000000001071 -2398.27057910299 -0.000000000407 -2398.27057910310 -0.000000000111 -2398.27057910311 -0.000000000009 -2398.27057910 19 2.389800722538e+03 -1.103071252591e+04 3.554641795374e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1117932286. IVT= 304312 IEndB= 304312 NGot= 2818572288 MDV= 1715107071 LenX= 1715107071 LenY= 1715012994 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= 46971 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 2818571608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1117639320. 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= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.07D-14 1.00D-09 XBig12= 1.14D+03 1.71D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 1.88D+02 1.97D+00. 111 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 3.04D+00 1.32D-01. 111 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 4.46D-03 5.48D-03. 99 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 1.36D-06 8.75D-05. 29 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 2.35D-10 1.07D-06. 3 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 8.02D-14 2.26D-08. 1 vectors produced by pass 7 Test12= 2.07D-14 1.00D-09 XBig12= 4.73D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 576 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 310.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 435.250 -0.001 298.478 -49.260 0.000 197.722 816.474 -0.004 738.120 -177.369 -0.001 434.596 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3938.500S 2017-07-21T18:46:52.000+02:00 -88.11284 -88.11284 -88.10498 -88.10497 -10.02258 -9.95525 -9.95525 -9.95069 -9.95069 -9.94158 -9.94158 -9.93194 -9.93194 -9.92008 -9.92008 -9.91872 -9.91872 -9.91844 -9.91844 -9.91782 -9.91782 -9.91522 -9.91522 -9.91517 -9.91517 -7.71383 -7.71383 -7.70610 -7.70609 -5.73745 -5.73745 -5.73247 -5.73246 -5.72957 -5.72957 -5.72468 -5.72468 -5.72236 -5.72235 -5.71488 -5.71488 -0.82603 -0.81414 -0.79029 -0.76783 -0.76779 -0.74091 -0.71102 -0.70624 -0.70460 -0.68718 -0.68702 -0.65800 -0.63388 -0.63298 -0.58225 -0.57233 -0.57206 -0.57176 -0.55753 -0.52208 -0.47951 -0.47928 -0.47895 -0.46436 -0.46340 -0.45753 -0.45651 -0.41885 -0.41071 -0.40799 -0.40481 -0.39049 -0.38887 -0.38227 -0.37025 -0.36681 -0.36680 -0.36474 -0.36149 -0.35063 -0.34455 -0.34394 -0.32927 -0.31758 -0.31426 -0.31132 -0.30415 -0.30261 -0.29898 -0.28769 -0.28308 -0.28295 -0.23942 -0.23599 -0.23526 -0.23197 -0.21787 -0.21629 -0.18589 -0.17965 -0.08419 -0.08408 -0.06708 -0.05595 -0.05132 -0.02494 -0.01951 -0.01641 -0.00741 -0.00115 0.01823 0.01959 0.03202 0.03854 0.03878 0.05493 0.10230 0.10256 0.11592 0.11747 0.12010 0.12212 0.12333 0.12446 0.13483 0.13587 0.13640 0.13853 0.16359 0.16696 0.18359 0.18637 0.19188 0.20150 0.20487 0.21411 0.21577 0.22481 0.23432 0.24309 0.24874 0.25111 0.25290 0.25476 0.26152 0.26755 0.28662 0.29318 0.30231 0.31073 0.31252 0.31257 0.31595 0.31607 0.33716 0.33747 0.34337 0.34611 0.34954 0.34980 0.35134 0.35587 0.35875 0.36253 0.36380 0.36764 0.36845 0.37011 0.37648 0.37816 0.37951 0.38341 0.38789 0.39354 0.39461 0.40096 0.40803 0.41007 0.41181 0.41222 0.41749 0.42105 0.42477 0.42596 0.42995 0.43138 0.43853 0.43872 0.45622 0.46647 0.47640 0.48554 0.49482 0.51653 0.52135 0.53845 0.54205 0.54465 0.55533 0.56886 0.57940 0.58138 0.58588 0.59377 0.59902 0.61024 0.61439 0.61634 0.62431 0.62925 0.63056 0.63976 0.64042 0.65126 0.66358 0.69352 0.70809 0.73521 0.74287 0.74971 0.75773 0.78569 0.80118 0.80890 0.82164 0.83751 0.86953 0.87813 0.88755 0.89751 0.90657 0.92405 0.93522 0.94224 0.94616 0.95258 0.95930 0.96245 0.96478 0.97577 0.98427 0.98449 1.00831 1.01013 1.02164 1.04682 1.11511 1.12166 1.12986 1.14550 1.15476 1.17347 1.18083 1.19593 1.20627 1.22215 1.24845 1.25228 1.27566 1.27634 1.41488 1.42184 1.45377 1.46089 5.08712 5.11230 5.13512 5.14463 5.15071 5.15346 5.17431 5.18559 5.23100 5.26655 5.27469 5.29467 7.35661 7.44100 7.55551 7.61466 22.25189 22.26691 22.47253 22.47508 22.48735 22.55765 22.55936 22.57251 22.58612 22.59995 22.60645 22.65721 22.66200 22.67374 22.67736 22.71357 22.71476 22.75808 22.76130 22.77662 22.77995 191.59340 191.69786 191.82340 191.89105 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 S S S S 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 0.373256 0.365170 0.373257 0.365168 -1.155563 0.569058 0.569061 -0.340273 -0.343805 -0.340276 -0.343804 0.436849 0.436848 -0.284899 -0.288178 -0.284897 -0.288178 -0.441732 -0.441549 -0.441732 -0.441549 -0.240953 -0.240876 -0.240952 -0.240876 0.250122 0.249216 0.250122 0.249216 0.242681 0.243122 0.242681 0.243122 0.234929 0.235641 0.234929 0.235641 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 S S S C C C C C C C C C C C C C C C C C C C C C 0.373256 0.365170 0.373257 0.365168 -1.155563 0.569058 0.569061 -0.340273 -0.343805 -0.340276 -0.343804 0.436849 0.436848 -0.034776 -0.038962 -0.034775 -0.038962 -0.199052 -0.198427 -0.199051 -0.198426 -0.006024 -0.005234 -0.006023 -0.005235 0.00000 -5.85359071e-06 -1.18677905e+00 -7.94650589e-06 4.35250447e+02 -1.04719664e-03 2.98477830e+02 -4.92596307e+01 -2.72147610e-04 1.97721567e+02 -8.9886 -4.4008 -2.7125 -0.0004 0.0018 0.0022 28.9827 29.7263 31.1296 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.9811 29.6823 31.1295 66.9944 109.2718 146.1185 153.6685 186.1030 206.9593 208.3427 222.2654 227.6497 240.6035 248.9369 288.0981 318.7463 334.6507 362.9095 366.9680 388.3792 401.1076 444.1794 461.7281 462.6750 468.8135 469.7046 484.2588 485.4857 524.1846 526.6388 535.6558 538.0495 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