Gaussian 09 GINC-KIMIK2031 CBGUSER 000257662 EM64L-G09RevD.01 22-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 376.31899999999973 0 1 AuxInfo=1/0/N:25,26,21,22,23,24,14,17,18,19,20,12,13,11,15,16,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(15,16)(17,18)(19,20,21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,21.1,22.1/rA:40SSOOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;s1;s2;s9s10;s9;s10;s12s13;s3;s4;s15;s15;s16;s16;s17;s18;s19;s20;s21s22;s23s24;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30072.inp" -scrdir="/scratch/" chk=000257662.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257662 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 32 32 16 16 16 16 16 16 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 2 2 2 2 3 4 9 9 10 10 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 3 5 6 9 4 7 8 10 15 16 11 12 11 13 27 14 28 14 29 30 17 18 19 20 21 31 22 32 23 33 24 34 25 35 25 36 26 37 26 38 39 40 1.7087 1.4376 1.4308 1.7215 1.7088 1.4308 1.4376 1.7215 1.3814 1.3814 1.3984 1.4025 1.3984 1.4025 1.104 1.3974 1.0992 1.3974 1.0992 1.0912 1.3995 1.4037 1.3995 1.4037 1.3978 1.0929 1.3952 1.0869 1.3978 1.0929 1.3952 1.0869 1.3988 1.0904 1.4006 1.0899 1.3988 1.0904 1.4006 1.0899 1.0878 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 6 4 4 4 7 7 8 1 2 1 1 11 2 2 11 9 9 10 9 9 14 10 10 14 12 12 13 3 3 17 4 4 19 15 15 21 15 15 22 16 16 23 16 16 24 17 17 25 18 18 25 19 19 26 20 20 26 21 21 22 23 23 24 1 1 1 1 1 1 2 2 2 2 2 2 3 4 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 26 26 26 5 6 9 6 9 9 7 8 10 8 10 10 15 16 11 12 12 11 13 13 10 27 27 14 28 28 14 29 29 13 30 30 17 18 18 19 20 20 21 31 31 22 32 32 23 33 33 24 34 34 25 35 35 25 36 36 26 37 37 26 38 38 22 39 39 24 40 40 106.7299 106.6409 96.8489 121.5705 110.5757 111.3358 106.6384 106.7321 96.8491 121.5701 111.3389 110.5733 121.3104 121.3063 120.5305 119.3509 120.117 120.5324 119.3492 120.1168 119.7352 120.1293 120.131 120.1078 120.0341 119.8567 120.108 120.0332 119.8574 119.8142 120.0928 120.0927 122.4155 114.9314 122.5724 122.4154 114.9325 122.5715 117.9536 121.5741 120.468 118.1648 119.9632 121.8718 117.9542 121.5743 120.4673 118.1653 119.9625 121.872 120.6787 119.3653 119.9558 120.4492 119.6324 119.9179 120.6786 119.3651 119.9561 120.4493 119.6329 119.9174 120.1792 119.9524 119.8684 120.1791 119.9529 119.868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 9 3 3 5 5 6 6 7 8 10 4 4 7 7 8 8 1 1 2 2 1 1 12 12 1 1 11 11 2 2 13 13 2 2 11 11 9 9 28 28 10 10 29 29 3 3 18 18 3 3 17 17 4 4 20 20 4 4 19 19 15 15 31 31 15 15 32 32 16 16 33 33 16 16 34 34 17 17 35 35 18 18 36 36 19 19 37 37 20 20 38 38 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 4 4 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 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 3 3 3 9 9 9 9 9 9 4 4 4 10 10 10 10 10 10 15 15 16 16 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 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 25 25 25 25 26 26 26 26 26 26 26 26 15 15 15 11 12 11 12 11 12 16 16 16 11 13 11 13 11 13 17 18 19 20 10 27 10 27 14 28 14 28 9 27 9 27 14 29 14 29 13 30 13 30 12 30 12 30 21 31 21 31 22 32 22 32 23 33 23 33 24 34 24 34 25 35 25 35 25 36 25 36 26 37 26 37 26 38 26 38 22 39 22 39 21 39 21 39 24 40 24 40 23 40 23 40 61.5075 -69.8249 175.4437 88.9278 -90.6135 -160.2927 20.166 -21.9617 158.4969 69.8085 -61.5231 -175.4573 -88.8372 90.703 22.0505 -158.4093 160.3815 -20.0783 -40.0102 143.1788 40.0151 -143.1744 -179.6339 1.1342 -0.0961 -179.328 179.7741 -0.6581 0.2309 179.7987 179.6337 -1.1344 0.097 179.329 -179.775 0.6568 -0.2328 -179.8011 -0.3653 179.8329 -179.9338 0.2643 0.3662 -179.8319 179.9352 -0.2629 -177.0031 2.2486 -0.435 178.8167 176.9211 -2.9261 0.1157 -179.7315 177.0018 -2.2493 0.4341 -178.817 -176.9201 2.9276 -0.1152 179.7325 0.3621 -179.7848 -178.8983 0.9548 0.2818 -179.9693 -179.874 -0.1251 -0.3611 179.7864 178.8986 -0.9539 -0.2821 179.9692 179.8733 0.1246 0.0191 -179.953 -179.8331 0.1948 -0.3507 179.6213 179.9011 -0.1268 -0.0197 179.9525 179.8319 -0.1958 0.351 -179.6213 -179.9009 0.1268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 94114 LenC2= 14343 LenP2D= 42841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 7.13D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00267 0.00565 0.01037 0.01181 0.01812 0.01844 0.01886 0.02039 0.02052 0.02069 0.02073 0.02085 0.02091 0.02093 0.02097 0.02097 0.02100 0.02104 0.02106 0.02107 0.02110 0.02111 0.02112 0.02113 0.02117 0.02117 0.02125 0.02128 0.02149 0.02207 0.02307 0.02677 0.06500 0.09064 0.10345 0.11367 0.11486 0.13497 0.14932 0.15740 0.15858 0.15943 0.15994 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16008 0.16024 0.16076 0.16617 0.17177 0.18834 0.19643 0.21754 0.21999 0.22000 0.22024 0.22092 0.23228 0.23475 0.23528 0.24157 0.24749 0.24856 0.24996 0.25009 0.25046 0.25273 0.30244 0.33267 0.33416 0.33767 0.33774 0.34484 0.34560 0.34673 0.34676 0.34772 0.34789 0.34821 0.34848 0.35069 0.35113 0.35170 0.35171 0.41465 0.41548 0.41620 0.41866 0.41895 0.42041 0.44857 0.45306 0.45330 0.45553 0.45609 0.45705 0.45845 0.45994 0.46025 0.46255 0.46322 0.46737 0.48825 0.52544 0.53701 1.01644 1.03018 1.05048 RFO step: Lambda=-7.02280289D-09. 1 2 3 0.00197016 0.00000166 0.00000000 0.00000088 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 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 3.82715 3.07301 3.07075 3.55856 3.82608 3.07107 3.07275 3.55801 2.61962 2.61965 2.65185 2.65433 2.65179 2.65455 2.06985 2.67231 2.06856 2.67217 2.06834 2.06724 2.69218 2.69238 2.69239 2.69234 2.66138 2.06847 2.66167 2.06835 2.66136 2.06851 2.66168 2.06836 2.67979 2.06959 2.67932 2.06952 2.67973 2.06957 2.67936 2.06956 2.07024 2.07025 1.92717 1.91061 1.65379 2.11064 1.89857 1.90798 1.91801 1.92095 1.65173 2.11112 1.90419 1.90211 2.01815 2.02069 2.05868 2.05626 2.16823 2.05572 2.05890 2.16855 2.00672 2.14015 2.13576 2.06283 2.09699 2.12314 2.06248 2.09869 2.12180 2.09750 2.09280 2.09288 2.08670 2.09027 2.10551 2.08771 2.08945 2.10529 2.08348 2.07484 2.12481 2.08281 2.07610 2.12425 2.08353 2.07521 2.12440 2.08297 2.07620 2.12398 2.09665 2.09277 2.09374 2.09729 2.09224 2.09364 2.09678 2.09270 2.09369 2.09732 2.09223 2.09362 2.10020 2.09153 2.09144 2.10007 2.09158 2.09152 1.23709 -1.12794 -3.09017 1.53010 -1.61782 -2.77290 0.36236 -0.43437 2.70089 1.13328 -1.23351 3.09226 -1.59600 1.55089 0.37476 -2.76155 2.71374 -0.42257 -1.63438 1.54737 1.61129 -1.57120 3.12772 0.02099 -0.00711 -3.11383 -3.12489 -0.00547 0.00994 3.12936 -3.13086 -0.02404 0.00508 3.11190 3.12992 0.01016 -0.00601 -3.12577 -0.01034 3.13309 -3.12941 0.01402 0.00850 -3.13493 3.12796 -0.01548 -3.06814 0.06270 0.03293 -3.11941 3.07064 -0.06399 -0.03035 3.11820 3.06864 -0.06326 -0.03167 3.11961 -3.06978 0.06258 0.03049 -3.12034 -0.01820 3.12959 3.13445 -0.00094 0.01307 -3.13362 -3.13568 0.00082 0.01685 -3.13058 -3.13471 0.00104 -0.01452 3.13211 3.13657 0.00002 0.00124 -3.13462 3.13663 0.00077 0.00136 3.13723 -3.13513 0.00073 -0.00118 3.13524 -3.13693 -0.00050 0.00000 -3.13643 3.13655 0.00012 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00002 -0.00004 0.00009 0.00008 -0.00004 -0.00002 0.00009 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00013 0.00017 0.00003 -0.00009 -0.00001 0.00006 -0.00012 0.00012 0.00005 -0.00008 -0.00001 -0.00006 -0.00002 0.00000 -0.00003 0.00003 -0.00005 0.00002 0.00003 -0.00004 0.00006 -0.00002 0.00000 -0.00002 0.00002 -0.00001 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0.00010 0.00014 0.00001 0.00004 0.00007 0.00008 -0.00001 0.00000 -0.00002 -0.00004 0.00006 0.00004 0.00004 0.00001 0.00001 -0.00003 -0.00007 -0.00003 -0.00006 -0.00002 0.00004 0.00002 0.00005 0.00003 -0.00003 -0.00004 -0.00004 -0.00005 0.00004 0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00004 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00004 -0.00003 -0.00001 0.00000 -0.00006 -0.00004 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00003 0.00000 0.00001 0.00004 0.00003 0.00002 0.00000 3.82731 3.07301 3.07074 3.55865 3.82619 3.07105 3.07276 3.55810 2.61961 2.61965 2.65186 2.65432 2.65179 2.65454 2.06985 2.67231 2.06856 2.67217 2.06833 2.06724 2.69216 2.69240 2.69237 2.69235 2.66139 2.06847 2.66166 2.06835 2.66138 2.06851 2.66166 2.06836 2.67978 2.06959 2.67933 2.06952 2.67971 2.06957 2.67937 2.06956 2.07024 2.07025 1.92724 1.91046 1.65400 2.11066 1.89847 1.90797 1.91815 1.92074 1.65189 2.11116 1.90409 1.90210 2.01805 2.02062 2.05870 2.05622 2.16825 2.05567 2.05892 2.16858 2.00668 2.14022 2.13573 2.06283 2.09697 2.12316 2.06248 2.09872 2.12178 2.09749 2.09281 2.09289 2.08670 2.09027 2.10551 2.08777 2.08939 2.10529 2.08347 2.07487 2.12479 2.08281 2.07607 2.12428 2.08352 2.07526 2.12436 2.08297 2.07616 2.12401 2.09666 2.09276 2.09375 2.09729 2.09225 2.09364 2.09679 2.09268 2.09370 2.09731 2.09224 2.09362 2.10020 2.09153 2.09144 2.10007 2.09158 2.09152 1.23725 -1.12775 -3.09002 1.52944 -1.61858 -2.77342 0.36175 -0.43495 2.70022 1.13342 -1.23336 3.09239 -1.59721 1.54975 0.37374 -2.76248 2.71269 -0.42354 -1.63470 1.54704 1.61058 -1.57190 3.12760 0.02086 -0.00713 -3.11387 -3.12479 -0.00534 0.00995 3.12940 -3.13079 -0.02395 0.00507 3.11191 3.12989 0.01012 -0.00596 -3.12573 -0.01030 3.13310 -3.12940 0.01400 0.00843 -3.13497 3.12790 -0.01550 -3.06810 0.06272 0.03298 -3.11937 3.07061 -0.06403 -0.03039 3.11815 3.06868 -0.06325 -0.03165 3.11960 -3.06976 0.06255 0.03053 -3.12035 -0.01824 3.12956 3.13444 -0.00095 0.01308 -3.13362 -3.13566 0.00083 0.01681 -3.13061 -3.13472 0.00104 -0.01458 3.13207 3.13656 0.00002 0.00124 -3.13462 3.13663 0.00076 0.00137 3.13724 -3.13511 0.00075 -0.00117 3.13527 -3.13693 -0.00049 0.00004 -3.13640 3.13657 0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.008012 0.001970 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.558515e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 2 2 2 2 3 4 9 9 10 10 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 3 5 6 9 4 7 8 10 15 16 11 12 11 13 27 14 28 14 29 30 17 18 19 20 21 31 22 32 23 33 24 34 25 35 25 36 26 37 26 38 39 40 2.0252 1.6262 1.625 1.8831 2.0247 1.6251 1.626 1.8828 1.3862 1.3863 1.4033 1.4046 1.4033 1.4047 1.0953 1.4141 1.0946 1.4141 1.0945 1.0939 1.4246 1.4247 1.4248 1.4247 1.4083 1.0946 1.4085 1.0945 1.4083 1.0946 1.4085 1.0945 1.4181 1.0952 1.4178 1.0951 1.418 1.0952 1.4179 1.0952 1.0955 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 5 5 6 4 4 4 7 7 8 1 2 1 1 11 2 2 11 9 9 10 9 9 14 10 10 14 12 12 13 3 3 17 4 4 19 15 15 21 15 15 22 16 16 23 16 16 24 17 17 25 18 18 25 19 19 26 20 20 26 21 21 22 23 23 24 1 1 1 1 1 1 2 2 2 2 2 2 3 4 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 26 26 26 5 6 9 6 9 9 7 8 10 8 10 10 15 16 11 12 12 11 13 13 10 27 27 14 28 28 14 29 29 13 30 30 17 18 18 19 20 20 21 31 31 22 32 32 23 33 33 24 34 34 25 35 35 25 36 36 26 37 37 26 38 38 22 39 39 24 40 40 110.4185 109.4699 94.7552 120.9307 108.7801 109.3191 109.8937 110.0623 94.6373 120.9585 109.1019 108.9826 115.6312 115.7769 117.9536 117.8148 124.2305 117.7839 117.9665 124.2488 114.9765 122.6218 122.3702 118.1915 120.1488 121.6471 118.1716 120.2462 121.57 120.1778 119.9089 119.9133 119.559 119.7639 120.6366 119.6171 119.7166 120.6242 119.3745 118.8797 121.7428 119.3361 118.952 121.7106 119.3775 118.9009 121.7192 119.3452 118.9576 121.695 120.1293 119.9071 119.9626 120.1661 119.8767 119.9566 120.1365 119.9029 119.9598 120.1674 119.8761 119.9558 120.3323 119.836 119.8308 120.3252 119.839 119.8352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 9 3 3 5 5 6 6 7 8 10 4 4 7 7 8 8 1 1 2 2 1 1 12 12 1 1 11 11 2 2 13 13 2 2 11 11 9 9 28 28 10 10 29 29 3 3 18 18 3 3 17 17 4 4 20 20 4 4 19 19 15 15 31 31 15 15 32 32 16 16 33 33 16 16 34 34 17 17 35 35 18 18 36 36 19 19 37 37 20 20 38 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 4 4 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 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 3 3 3 9 9 9 9 9 9 4 4 4 10 10 10 10 10 10 15 15 16 16 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 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 25 25 25 25 26 26 26 26 26 26 26 15 15 15 11 12 11 12 11 12 16 16 16 11 13 11 13 11 13 17 18 19 20 10 27 10 27 14 28 14 28 9 27 9 27 14 29 14 29 13 30 13 30 12 30 12 30 21 31 21 31 22 32 22 32 23 33 23 33 24 34 24 34 25 35 25 35 25 36 25 36 26 37 26 37 26 38 26 38 22 39 22 39 21 39 21 39 24 40 24 40 23 40 23 70.8802 -64.6264 -177.0539 87.6681 -92.6945 -158.8755 20.7619 -24.8877 154.7498 64.9321 -70.675 177.1736 -91.4439 88.8593 21.472 -158.2249 155.4856 -24.2113 -93.643 88.658 92.3202 -90.0233 179.205 1.2028 -0.4072 -178.4094 -179.0431 -0.3135 0.5696 179.2992 -179.3851 -1.3772 0.291 178.2989 179.3311 0.5822 -0.3445 -179.0933 -0.5925 179.5129 -179.302 0.8034 0.4872 -179.6183 179.2186 -0.8868 -175.7917 3.5927 1.8868 -178.7288 175.9347 -3.6666 -1.7391 178.6596 175.8202 -3.6245 -1.8147 178.7406 -175.8853 3.5854 1.7471 -178.7821 -1.0429 179.3123 179.5909 -0.0539 0.749 -179.543 -179.6612 0.0469 0.9657 -179.3692 -179.6058 0.0593 -0.8317 179.4568 179.7125 0.001 0.0711 -179.6007 179.7157 0.0439 0.0779 179.7498 -179.6299 0.0419 -0.0677 179.6362 -179.7326 -0.0287 -0.0002 -179.7041 179.711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 376.31899999999973 AuxInfo=1/0/N:25,26,21,22,23,24,14,17,18,19,20,12,13,11,15,16,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(15,16)(17,18)(19,20,21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,21.1,22.1/rA:40SSOOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;s1;s2;s9s10;s9;s10;s12s13;s3;s4;s15;s15;s16;s16;s17;s18;s19;s20;s21s22;s23s24;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.420306 0.000000 1.708726 5.830739 0.000000 5.829542 1.708778 5.732279 0.000000 1.437583 6.554875 2.529943 7.046383 0.000000 1.430797 5.458835 2.523331 5.975203 2.503514 0.000000 5.459310 1.430780 5.977858 2.523319 6.701067 5.120434 0.000000 6.555110 1.437582 7.047051 2.530021 7.545937 6.701320 2.503493 0.000000 1.721502 4.009316 2.566104 4.521904 2.601870 2.608271 4.380660 5.002283 0.000000 4.009302 1.721497 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0.95224 0.89878 0.78436 0.16136 0.07278 0.23689 1.17440 0.81412 0.75730 0.51530 0.94254 0.92042 0.75367 0.12309 -0.03550 0.23424 1.17440 0.81416 0.75833 0.50207 0.91842 0.94262 0.75727 -0.06246 0.14321 0.23899 1.17440 0.81412 0.75730 0.51528 0.94149 0.92073 0.75440 0.12130 -0.03425 0.23479 1.17440 0.81416 0.75833 0.50208 0.91761 0.94282 0.75788 -0.06209 0.14373 0.23810 1.17438 0.81417 0.75520 0.51731 0.93191 0.92436 0.76823 0.07659 0.04872 0.23956 1.17438 0.81417 0.75520 0.51730 0.93183 0.92403 0.76864 0.08000 0.04666 0.23822 0.49681 0.19286 0.50494 0.20682 0.50493 0.20679 0.51257 0.22583 0.50784 0.19828 0.51420 0.22719 0.50785 0.19828 0.51420 0.22720 0.51773 0.24823 0.51810 0.24677 0.51773 0.24824 0.51810 0.24677 0.51885 0.24601 0.51885 0.24600 0.0834 -0.1283 -4.6582 4.6607 -158.9165 -143.8845 -178.4013 -0.0481 0.4229 7.6858 1.4843 16.5162 -18.0006 -0.0481 0.4229 7.6858 6.2507 89.4532 -82.0537 0.6371 125.4953 -50.3123 0.1207 -5.0453 -61.5923 2.3871 -13019.3010 -3391.3289 -888.3901 20.7839 -80.0175 26.0005 214.2136 -144.0958 206.7843 -2884.6456 -2893.1533 -726.7764 57.5854 -39.2159 10.6625 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 0 376.31899999999973 AuxInfo=1/0/N:25,26,21,22,23,24,14,17,18,19,20,12,13,11,15,16,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(15,16)(17,18)(19,20,21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,21.1,22.1/rA:40SSOOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;s1;s2;s9s10;s9;s10;s12s13;s3;s4;s15;s15;s16;s16;s17;s18;s19;s20;s21s22;s23s24;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.640412 0.000000 2.025242 6.103598 0.000000 6.160720 2.024677 5.941214 0.000000 1.626164 6.895785 3.007318 7.512821 0.000000 1.624972 5.650978 2.989309 6.363708 2.828675 0.000000 5.625774 1.625139 6.229652 2.996610 7.011970 5.169010 0.000000 6.885046 1.626030 7.484858 3.000334 7.949205 6.998919 2.829094 0.000000 1.883110 4.109416 2.877502 4.738182 2.856958 2.865538 4.511118 5.192454 0.000000 4.111254 1.882819 4.712459 2.874148 5.196737 4.529089 2.861598 2.860191 2.366726 0.000000 2.827154 2.824417 3.569874 3.610187 4.105854 3.149064 3.125453 4.096173 1.403301 1.403267 0.000000 2.826208 4.670911 3.630039 5.245692 3.116551 4.099198 5.429522 5.413569 1.404610 2.788165 2.481885 0.000000 4.671551 2.828232 5.254906 3.581981 5.406479 5.435425 4.108766 3.138738 2.788583 1.404727 2.482168 2.451462 0.000000 4.145977 4.147108 4.789503 4.748834 4.510576 5.246343 5.252000 4.529279 2.418553 2.418341 2.863381 1.414123 1.414052 0.000000 2.907261 7.339016 1.386241 7.092372 3.581502 3.506429 7.298548 8.781089 4.183603 6.047945 4.843493 4.930772 6.639573 6.144498 0.000000 7.398775 2.908975 7.080779 1.386257 8.814299 7.444704 3.520331 3.574274 6.073290 4.181709 4.881336 6.630633 4.887337 6.105257 8.129319 0.000000 3.734867 8.531981 2.428944 8.261903 3.819631 4.564530 8.608186 9.895440 5.059908 7.093278 5.951451 5.510627 7.481887 6.764407 1.424640 9.340985 0.000000 3.684625 7.605484 2.431560 7.310001 4.602241 3.666824 7.297471 9.152856 4.991280 6.596596 5.338871 5.974365 7.414561 7.133226 1.424744 8.179331 2.475515 0.000000 8.589927 3.723838 8.286041 2.429774 9.921013 8.737774 4.562842 3.792866 7.116596 5.052000 5.982418 7.472922 5.462268 6.722796 9.380656 1.424754 10.529844 9.511840 0.000000 7.669077 3.700751 7.249962 2.430975 9.198490 7.471554 3.703719 4.612606 6.623630 4.996804 5.381506 7.406147 5.940104 7.098047 8.125328 1.424724 9.415911 7.926705 2.475445 0.000000 4.958598 9.772037 3.707845 9.433049 4.980775 5.530177 9.734133 11.188254 6.407712 8.416427 7.233400 6.909866 8.866092 8.171892 2.445679 10.430259 1.408341 2.841779 11.649851 10.375405 0.000000 4.919944 8.979873 3.709470 8.617839 5.598354 4.819075 8.604275 10.541548 6.353528 8.004961 6.741314 7.282481 8.809816 8.477795 2.445424 9.411951 2.841040 1.408496 10.745665 9.055568 2.460081 0.000000 9.833552 4.951361 9.447518 3.708447 11.218815 9.875890 5.533789 4.958716 8.440580 6.401553 7.265268 8.856970 6.864131 8.130471 10.460633 2.445808 11.636690 10.467325 1.408332 2.841655 12.686112 11.631075 0.000000 9.045540 4.933587 8.559572 3.709145 10.589444 8.782675 4.853611 5.606114 8.031976 6.358155 6.782064 8.801145 7.247706 8.441508 9.359218 2.445521 10.646345 9.061065 2.841011 1.408498 11.535012 10.101234 2.459979 0.000000 5.450748 9.972155 4.203877 9.592540 5.759101 5.637366 9.734190 11.480925 6.960005 8.816678 7.572721 7.685961 9.456945 8.935105 2.819092 10.464027 2.449354 2.449727 11.749861 10.216002 1.418084 1.417837 12.685666 11.289684 0.000000 10.037311 5.454183 9.570422 4.204125 11.521757 9.897623 5.656455 5.752730 8.842711 6.959405 7.609224 9.447988 7.645776 8.895836 10.453120 2.819329 11.691639 10.267828 2.449405 2.449760 12.635850 11.341270 1.418049 1.417855 12.477548 0.000000 2.970490 2.961600 3.649084 3.719562 4.454690 2.736841 2.691215 4.430068 2.196865 2.194241 1.095320 3.477308 3.475823 3.958395 4.743177 4.811560 5.999971 4.945730 6.055394 5.025185 7.167016 6.316143 7.224669 6.391340 7.302693 7.369132 0.000000 2.922890 5.765082 3.706078 6.275914 2.642613 4.393423 6.478239 6.474746 2.171542 3.882334 3.459286 1.094633 3.453521 2.195982 4.851328 7.660368 5.156208 6.048465 8.494727 8.415764 6.532247 7.252503 9.878246 9.811011 7.460706 10.471012 4.363911 0.000000 5.765610 2.928285 6.285896 3.630678 6.466747 6.484401 4.414432 2.682604 3.882646 2.172592 3.460071 3.452918 1.094518 2.195013 7.670560 4.780569 8.503653 8.427190 5.074390 5.993121 9.887840 9.822820 6.455527 7.195559 10.481885 7.394175 4.362422 4.375606 0.000000 5.003048 5.005112 5.583640 5.525599 5.099132 6.210809 6.222146 5.125139 3.414737 3.414643 3.957312 2.176955 2.176939 1.093935 6.896528 6.838118 7.352186 7.986225 7.289754 7.932007 8.755294 9.290872 8.691887 9.233933 9.632314 9.571118 5.052278 2.534008 2.532700 0.000000 3.750482 8.574642 2.649587 8.352234 3.500051 4.893281 8.824350 9.823316 4.888034 6.989778 5.955518 5.061346 7.175589 6.293720 2.175778 9.513773 1.094589 3.456814 10.621768 9.747229 2.191711 3.935258 11.795572 11.020226 3.452920 11.978773 6.197374 4.538992 8.172488 6.748372 0.000000 3.662885 6.878191 2.655024 6.616110 4.880365 3.313688 6.426826 8.467657 4.763720 6.078065 4.831663 5.913987 7.053254 6.972934 2.176610 7.404375 3.457242 1.094523 8.777915 7.050805 3.935953 2.191460 9.685732 8.164050 3.452874 9.415901 4.262664 6.177018 8.033707 7.913511 4.343738 0.000000 8.628112 3.729020 8.408113 2.651258 9.839554 8.932184 4.878472 3.455556 7.010976 4.874996 5.980939 7.167283 5.008581 6.251395 9.587293 2.176131 10.660158 9.872760 1.094610 3.456950 11.849566 11.152172 2.191474 3.935261 12.075520 3.452815 6.242333 8.165605 4.446409 6.685272 10.639881 9.212455 0.000000 6.941572 3.689740 6.516145 2.654140 8.520139 6.616741 3.368415 4.903328 6.105846 4.775344 4.878576 7.045672 5.887259 6.942299 7.304952 2.176659 8.640633 6.997988 3.457290 1.094531 9.547993 8.102547 3.935849 2.191305 9.311382 3.452813 4.352702 8.021862 6.134017 7.865364 9.053148 6.074825 4.344107 0.000000 5.761121 10.696805 4.596307 10.349161 5.528975 6.443766 10.730166 12.065665 7.188478 9.261952 8.117503 7.537148 9.599915 8.794823 3.440781 11.373560 2.172761 3.936922 12.554095 11.371885 1.095178 3.450824 13.608312 12.533686 2.182126 13.601185 8.130714 7.030781 10.608579 9.277877 2.530331 5.031119 12.705502 10.573748 0.000000 5.701738 9.388193 4.598628 9.004090 6.490209 5.337884 8.858470 10.987061 7.102664 8.592293 7.329658 8.134100 9.507811 9.293021 3.440432 9.675428 3.936140 2.172546 11.035639 9.162405 3.450788 1.095144 11.823843 10.110060 2.181811 11.405324 6.768026 8.185152 10.501222 10.157782 5.030376 2.529407 11.535001 8.165005 4.352980 0.000000 10.757203 5.748403 10.383464 4.597066 12.091607 10.862628 6.439820 5.497956 9.284902 7.179336 8.145976 9.590730 7.489506 8.752492 11.426774 3.440873 12.564840 11.487733 2.172698 3.936786 13.635178 12.657316 1.095167 3.450722 13.679971 2.182055 8.182390 10.599680 6.950389 9.212979 12.673029 10.732319 2.529871 5.031004 14.532028 12.872512 0.000000 9.454771 5.721182 8.917657 4.598060 11.041729 9.049979 5.382142 6.506027 8.619693 7.110713 7.371936 9.499355 8.103722 9.258874 9.588800 3.440505 10.900849 9.131034 3.936134 2.172556 11.686992 10.068735 3.450720 1.095162 11.310211 2.181833 6.846377 10.488613 8.135296 10.103091 11.371256 8.192760 5.030405 2.529158 12.707203 9.959337 4.352921 0.000000 6.501365 11.020141 5.299223 10.606849 6.735823 6.606850 10.731504 12.544162 8.047198 9.900290 8.649014 8.767820 10.552008 10.023914 3.914616 11.429755 3.439623 3.439866 12.719452 11.114932 2.181050 2.180772 13.609059 12.133311 1.095526 13.341478 8.342778 8.511198 11.575292 10.707164 4.359535 4.359174 13.078071 10.194811 2.510100 2.509651 14.607847 12.090101 0.000000 11.086540 6.505019 10.582100 5.299471 12.586983 10.898789 6.626566 6.729689 9.926431 8.046806 8.685130 10.542985 8.728312 9.984574 11.415925 3.914854 12.656153 11.165820 3.439673 3.439923 13.553682 12.184255 2.181052 2.180836 13.338226 1.095527 8.408421 11.564182 8.445786 10.645242 12.974962 10.299810 4.359352 4.359101 14.521588 12.187099 2.510062 2.509736 14.165563 0.000000 0.2685567 0.0810903 0.0683479 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= 282 282 282 282 282 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 94114 LenC2= 14049 LenP2D= 41492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 8.89D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 280 280 280 280 280 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1938.67321319377 -1938.99099383876 -0.317780644988 -1939.15373747277 -0.162743634007 -1938.23662103898 0.917116433784 -1939.61602584089 -1.379404801913 -1939.67792421233 -0.061898371433 -1939.68286418965 -0.004939977323 -1939.68356016825 -0.000695978602 -1939.68380230202 -0.000242133772 -1939.68383567414 -0.000033372118 -1939.68357779891 0.000257875234 -1939.68358945778 -0.000011658871 -1939.68358420793 0.000005249848 -1939.68359169882 -0.000007490893 -1939.68359202508 -0.000000326257 -1939.68359203177 -0.000000006689 -1939.68359203203 -0.000000000259 -1939.68359203209 -0.000000000058 -1939.68359203210 -0.000000000016 -1939.68359203 19 1.935882511239e+03 -9.736061152203e+03 3.272710442736e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299526 IEndB= 299526 NGot= 939524096 MDV= 939333931 LenX= 939333931 LenY= 939241074 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. 3.28235599e-02 -5.04704674e-02 -1.83266754e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 8 8 8 8 8 8 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 0.068300116 0.035623556 -0.083899296 -0.064807520 0.036539452 -0.086292715 0.026575842 0.023579925 -0.038602473 -0.024928852 0.023915734 -0.039496796 -0.140580724 -0.129507992 -0.044351784 0.019548590 0.066888303 0.192334654 -0.025697339 0.066895348 0.191632198 0.140620866 -0.131061059 -0.039429858 0.058057952 -0.023709783 -0.024889513 -0.057393444 -0.023056033 -0.027035639 -0.000214362 0.016317644 0.016654510 -0.015991220 -0.003299417 -0.006034233 0.016169681 -0.003470727 -0.005448056 0.000030088 -0.005061713 -0.003759875 -0.008031233 0.012078924 -0.000925375 0.008192907 0.011964821 -0.000579673 -0.006130918 -0.008563048 0.000075923 0.002243623 -0.000638474 0.001212292 0.005993342 -0.008595864 0.000277767 -0.002299572 -0.000633559 0.001138635 -0.009493432 -0.002170183 0.001583154 0.000580911 0.011122442 -0.002290093 0.009405960 -0.002271542 0.001914310 -0.000352043 0.011108671 -0.002281698 -0.008455282 0.006624097 -0.000333228 0.008535948 0.006545725 -0.000030779 0.000023429 -0.002741669 -0.002609132 0.001133185 0.001498998 0.002068928 -0.001187041 0.001534343 0.002026978 0.000013224 -0.000765270 -0.000975532 0.000914285 0.000556028 -0.000237536 0.004536428 0.000441770 0.000119839 -0.000867399 0.000554967 -0.000292910 -0.004530916 0.000498541 -0.000054581 -0.003214925 -0.001282503 0.000171960 0.000688098 0.003736897 -0.000524065 0.003193727 -0.001323780 0.000295916 -0.000630129 0.003747003 -0.000540276 -0.003925353 0.003211159 -0.000370474 0.003973501 0.003168269 -0.000221476 0.192334654 0.041230595 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1939.85746459021 -1939.85749259546 -0.000028005248 -1939.85747485386 0.000017741597 -1939.85749169203 -0.000016838171 -1939.85759862507 -0.000106933039 -1939.85760528462 -0.000006659552 -1939.85759729044 0.000007994180 -1939.85760557069 -0.000008280250 -1939.85760623634 -0.000000665648 -1939.85760624880 -0.000000012456 -1939.85760624941 -0.000000000611 -1939.85760625025 -0.000000000842 -1939.85760625041 -0.000000000156 -1939.85760625025 0.000000000159 -1939.85760625029 -0.000000000047 -1939.85760625 15 1.932257894524e+03 -9.481819917454e+03 3.149579328293e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299526 IEndB= 299526 NGot= 939524096 MDV= 939333931 LenX= 939333931 LenY= 939241074 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.306115 -88.305989 -18.808146 -18.808043 -18.796933 -18.796780 -18.796765 -18.796727 -9.994133 -9.994127 -9.977318 -9.977149 -9.974406 -9.967726 -9.967504 -9.963138 -9.930172 -9.930045 -9.927589 -9.927481 -9.927328 -9.927161 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0.117204 0.117430 0.126996 0.128043 0.132148 0.134276 0.142154 0.142622 0.144204 0.151568 0.153726 0.184650 0.189729 0.205454 0.206075 0.207944 0.208094 0.213821 0.233092 0.252214 0.254942 0.255093 0.256245 0.261045 0.261402 0.264880 0.275900 0.286118 0.293961 0.303876 0.305436 0.313054 0.315620 0.316689 0.319261 0.319836 0.326978 0.335028 0.341246 0.341718 0.342673 0.348304 0.354692 0.355425 0.357960 0.368650 0.369356 0.370544 0.372542 0.376179 0.377301 0.380898 0.385412 0.388170 0.388879 0.397125 0.398286 0.408296 0.411333 0.424547 0.433879 0.442558 0.447425 0.450202 0.457449 0.457941 0.463016 0.464551 0.477034 0.488200 0.538143 0.539268 0.550538 0.555655 0.562761 0.574589 0.582135 0.583627 0.590771 0.594938 0.603000 0.608674 0.610089 0.628730 0.634795 0.636390 0.639749 0.645139 0.651777 0.668220 0.669525 0.680341 0.685886 0.692716 0.693215 0.704474 0.717785 0.741412 0.751974 0.772827 0.785255 0.789876 0.795989 0.809170 0.815377 0.836691 0.840474 0.852619 0.862330 0.870246 0.888469 0.893230 0.901590 0.902446 0.918070 0.935326 0.937782 0.947059 0.952848 0.967889 0.992053 1.010233 1.024536 1.026971 1.029955 1.063917 1.074362 1.086097 1.092049 1.127173 1.147812 1.149171 1.210531 1.210846 1.228307 1.264663 1.279946 1.302216 1.386845 1.399021 1.410734 1.458440 1.458767 1.477884 1.488980 1.716455 1.717532 5.047172 5.062972 5.080176 5.102474 5.106654 5.110923 7.298808 7.394456 22.231023 22.249534 22.249779 22.483166 22.497616 22.505187 22.509658 22.535567 22.535790 22.597712 22.603052 22.603760 22.636440 22.640023 22.642694 22.727266 22.742708 22.742908 41.383874 41.390864 41.407455 41.413814 41.526216 41.527952 191.527175 191.642576 121.097797 121.097799 29.117768 29.117770 29.118551 29.118570 29.118646 29.118625 15.952835 15.953769 15.956930 15.956915 15.953586 15.954727 15.954689 15.955758 15.956416 15.956416 15.955493 15.955544 15.955985 15.955907 15.955234 15.955292 15.955140 15.955100 18.405753 18.405736 17.467465 17.467457 17.473272 17.473257 17.477427 17.477428 2.594629 2.601315 2.640681 2.640755 2.875558 2.876855 1.568759 1.563510 1.560248 1.871842 1.716170 1.620720 1.620752 1.981963 1.853239 2.316379 2.252665 1.706465 2.061455 1.468502 1.468447 1.640734 1.790283 1.453267 1.497463 1.518747 1.496245 1.603371 1.561978 1.839680 1.909418 1.249770 1.521761 1.450860 2.486116 1.455502 1.463521 2.533713 1.181115 1.181085 1.106964 1.531381 1.677494 1.726800 1.575326 1.340262 1.315201 1.647372 1.651723 1.424240 1.424237 1.560517 1.733389 1.576379 1.417435 2.133966 2.232855 2.140697 2.177487 2.321392 2.328949 2.031702 2.034768 1.559501 1.554024 1.745762 1.714526 2.941321 2.874247 2.010612 1.954267 2.657384 1.399561 1.399563 2.155502 1.881724 2.504242 2.715689 2.850657 2.895052 2.948088 1.894833 1.666290 1.686608 1.458812 1.520434 1.527487 1.318175 1.283148 1.147182 1.153743 1.223946 1.169684 1.460594 1.529227 1.337588 1.441521 1.379464 1.592202 1.865037 1.894363 1.394725 1.251040 1.313919 0.951070 0.958415 1.327017 1.276760 1.376138 1.221776 1.261883 1.355514 1.471951 1.539313 1.526933 1.589877 1.502195 1.663007 1.404847 1.424994 1.536030 1.473825 1.567033 1.318918 1.334074 1.541786 2.196986 2.084322 2.082566 1.992054 1.860396 2.063605 2.149333 1.553436 1.427391 1.680606 1.627313 1.641200 1.668443 1.974041 1.890491 1.981347 2.279642 2.048161 1.935647 2.079534 1.943316 1.872002 2.241605 1.749483 2.069808 1.905849 1.773172 1.904934 1.954902 1.894049 1.903787 2.341914 2.312422 2.229949 2.411838 2.459927 2.459758 3.205048 2.280728 2.238120 2.192500 2.681767 3.243041 2.849382 1.858970 1.795464 2.201750 2.101563 2.241504 2.177780 2.446234 2.699278 2.564368 2.558496 2.647313 2.823719 2.846244 2.662124 2.604996 2.605182 2.647727 2.600291 2.556739 2.529908 2.645986 2.490050 2.676701 2.937750 3.001209 2.777219 2.737827 2.768613 2.931712 2.947483 2.953274 2.975248 2.953133 2.916688 2.934526 2.965894 2.946974 3.138294 2.968722 2.993696 3.094299 3.061196 3.070907 3.136437 3.093693 3.066756 2.702092 2.881732 2.631607 2.526344 2.524462 2.622873 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74113 1.22722 0.97939 1.00363 1.16570 0.58572 1.79635 1.79665 1.79620 0.20915 0.20947 0.20942 0.69299 0.68974 0.68456 0.42767 0.43106 0.40160 0.74113 1.22722 0.97939 1.00362 1.16572 0.58565 1.79640 1.79656 1.79624 0.20914 0.20935 0.20954 0.69358 0.69040 0.68341 0.42489 0.41649 0.41828 1.13269 0.85896 0.97438 0.93258 1.13388 1.10817 1.06877 0.37182 0.37673 0.43479 1.13269 0.85896 0.97431 0.93253 1.14488 1.13363 1.03251 0.37134 0.38626 0.42613 1.13290 0.85885 0.98625 1.01337 1.05065 0.98606 1.21028 0.39827 0.37154 0.48379 1.13290 0.85884 0.98686 1.01423 1.23524 1.11057 0.89995 0.49494 0.43339 0.31808 1.13290 0.85884 0.98689 1.01386 1.22162 1.09488 0.92956 0.48836 0.42579 0.33313 1.13290 0.85885 0.98624 1.01370 1.04439 0.98583 1.21640 0.39539 0.37184 0.48575 1.17446 0.81388 0.75443 0.57631 0.81469 0.88289 0.86970 -0.04261 0.05112 0.12932 1.17446 0.81388 0.75455 0.57534 0.81995 0.88183 0.86553 -0.04264 0.05199 0.13015 1.17437 0.81397 0.75554 0.56838 0.88752 0.89482 0.83634 -0.07718 0.21553 0.19097 1.17441 0.81405 0.75959 0.55215 0.96306 0.84680 0.79600 0.12523 0.07430 0.12470 1.17441 0.81405 0.75975 0.55004 0.96465 0.84672 0.79430 0.13596 0.06968 0.11611 1.17442 0.81414 0.76008 0.52277 0.89898 0.88037 0.82188 -0.08124 0.18135 0.20444 1.17446 0.81406 0.77446 0.32742 0.83008 0.84396 0.85635 -0.02728 -0.01436 0.09837 1.17446 0.81406 0.77446 0.32738 0.83511 0.85397 0.84120 -0.04191 -0.03289 0.13106 1.17443 0.81407 0.75983 0.54012 0.87797 0.91334 0.80889 0.06225 0.17240 0.20169 1.17443 0.81407 0.76023 0.53914 0.91712 0.87502 0.80769 0.16044 0.07650 0.19410 1.17443 0.81407 0.75986 0.53965 0.88767 0.92440 0.78817 0.05143 0.17211 0.21245 1.17443 0.81407 0.76018 0.53963 0.92980 0.88425 0.78572 0.15865 0.07022 0.20308 1.17442 0.81418 0.75847 0.51458 0.90696 0.88061 0.81577 0.13031 0.00238 0.18753 1.17442 0.81418 0.75855 0.51525 0.88124 0.90722 0.81489 -0.01167 0.14977 0.18180 1.17442 0.81418 0.75849 0.51461 0.91895 0.88950 0.79488 0.12681 -0.01003 0.20339 1.17442 0.81418 0.75855 0.51510 0.89060 0.91803 0.79471 -0.02920 0.14644 0.20246 1.17445 0.81417 0.76013 0.53682 0.90268 0.89160 0.79548 0.11575 0.09251 0.14225 1.17445 0.81417 0.76013 0.53685 0.91322 0.90058 0.77597 0.10225 0.07675 0.17152 0.49734 0.17834 0.50507 0.20198 0.50540 0.20347 0.51155 0.23062 0.51020 0.23333 0.50984 0.23175 0.51017 0.23324 0.50990 0.23206 0.51451 0.24950 0.51443 0.24918 0.51451 0.24947 0.51444 0.24923 0.51479 0.24902 0.51479 0.24898 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S S O O O O O O 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 0.952339 0.952980 -0.392755 -0.393234 -0.491963 -0.485003 -0.485825 -0.491290 -0.024181 -0.025042 -0.260262 -0.230280 -0.225658 -0.177189 0.322476 0.323090 -0.324991 -0.318740 -0.324237 -0.320042 -0.185213 -0.185644 -0.185216 -0.185278 -0.225833 -0.225891 0.324322 0.292949 0.291134 0.257825 0.256469 0.258407 0.256588 0.258038 0.235993 0.236384 0.236019 0.236336 0.236189 0.236230 0.00000 8.60535516e-02 7.22794856e-01 -2.04471974e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2187 1.8372 -5.1972 5.5167 -144.7846 -139.7470 -178.7562 -1.3154 0.4131 14.1154 9.6447 14.6823 -24.3269 -1.3154 0.4131 14.1154 25.6068 71.7932 -105.9301 2.7527 219.1481 -168.1071 -7.6687 7.4311 -40.2347 3.3949 -13143.9757 -3656.8260 -1275.4948 -33.5697 -70.1194 14.8240 479.7704 -106.6422 283.7185 -2857.9496 -2837.0976 -875.7950 192.8868 -46.1061 3.6753 0 -1939.8576063 3.539E-9 5.638E-6 7.1705692,10.9159024,-18.0864716,-0.9779455,0.3071261,10.4944763 C01 [X(C18H14O6S2)] 0.0860536 0.7227949 -2.0447197 @ 0.000004955 0.000014336 -0.000018876 -0.000013208 0.000023701 -0.000003801 -0.000005015 -0.000011037 0.000005058 0.000002904 -0.000009181 0.000006038 -0.000005763 -0.000009431 0.000000109 0.000002017 0.000009568 0.000002583 -0.000006084 0.000000534 0.000002261 0.000010387 -0.000009951 -0.000001238 -0.000000395 -0.000002856 0.000002912 -0.000002974 -0.000003796 0.000004564 -0.000001547 -0.000002502 0.000011681 -0.000000411 -0.000000102 0.000002590 -0.000000486 0.000001969 0.000000581 -0.000000477 -0.000001099 0.000000274 -0.000004486 0.000002871 -0.000003562 0.000012874 -0.000007171 -0.000004141 0.000013575 -0.000004534 -0.000000349 -0.000002988 0.000008086 0.000002301 -0.000013390 -0.000007271 0.000005747 0.000002631 0.000007895 0.000003169 -0.000003068 0.000008009 -0.000002586 0.000005101 0.000000314 -0.000003216 0.000005291 0.000006914 0.000003985 -0.000005779 -0.000001691 0.000001097 -0.000002174 -0.000002986 -0.000006956 0.000004602 -0.000007474 -0.000002132 -0.000000325 0.000002241 -0.000000853 -0.000000696 0.000000560 0.000001783 -0.000001154 -0.000000870 0.000003570 -0.000000460 -0.000000441 0.000002988 -0.000002222 0.000001031 -0.000001995 0.000000557 -0.000000453 -0.000003422 0.000003717 -0.000000663 0.000002439 -0.000000728 -0.000002788 -0.000001102 0.000001650 -0.000000081 -0.000004325 -0.000000085 0.000001936 -0.000004546 0.000000357 -0.000003732 0.000002175 0.000001483 -0.000000387 -0.000000712 0.000001102 0.000001818 -0.000005099 0.000000712 -0.000001288 0.000001006 376.31899999999973 AuxInfo=1/0/N:25,26,21,22,23,24,14,17,18,19,20,12,13,11,15,16,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(15,16)(17,18)(19,20,21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,21.1,22.1/rA:40SSOOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;s1;s2;s9s10;s9;s10;s12s13;s3;s4;s15;s15;s16;s16;s17;s18;s19;s20;s21s22;s23s24;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000257662 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H14O6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 376.31899999999973 0 1 AuxInfo=1/0/N:25,26,21,22,23,24,14,17,18,19,20,12,13,11,15,16,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(15,16)(17,18)(19,20,21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,21.1,22.1/rA:40SSOOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;s1;s2;s9s10;s9;s10;s12s13;s3;s4;s15;s15;s16;s16;s17;s18;s19;s20;s21s22;s23s24;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31175.inp" -scrdir="/scratch/" chk=000257662-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000257662 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 32 32 16 16 16 16 16 16 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000050 0.087103 0.027237 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.333148e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2460.1251728381 304 704 304 101 101 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.31899999999973 AuxInfo=1/0/N:25,26,21,22,23,24,14,17,18,19,20,12,13,11,15,16,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(15,16)(17,18)(19,20,21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,21.1,22.1/rA:40SSOOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;s1;s2;s9s10;s9;s10;s12s13;s3;s4;s15;s15;s16;s16;s17;s18;s19;s20;s21s22;s23s24;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.640412 0.000000 2.025242 6.103597 0.000000 6.160720 2.024676 5.941214 0.000000 1.626164 6.895785 3.007318 7.512821 0.000000 1.624971 5.650977 2.989309 6.363708 2.828675 0.000000 5.625774 1.625140 6.229652 2.996610 7.011971 5.169010 0.000000 6.885046 1.626030 7.484857 3.000334 7.949204 6.998919 2.829094 0.000000 1.883110 4.109416 2.877502 4.738182 2.856958 2.865537 4.511118 5.192454 0.000000 4.111254 1.882818 4.712459 2.874148 5.196737 4.529089 2.861598 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2.642612 4.393423 6.478240 6.474746 2.171542 3.882334 3.459286 1.094634 3.453521 2.195982 4.851328 7.660368 5.156207 6.048465 8.494727 8.415764 6.532246 7.252502 9.878246 9.811011 7.460705 10.471012 4.363912 0.000000 5.765610 2.928285 6.285895 3.630678 6.466747 6.484400 4.414432 2.682604 3.882646 2.172591 3.460070 3.452918 1.094517 2.195013 7.670559 4.780568 8.503652 8.427189 5.074391 5.993121 9.887839 9.822819 6.455526 7.195559 10.481884 7.394175 4.362422 4.375606 0.000000 5.003048 5.005112 5.583640 5.525599 5.099132 6.210809 6.222146 5.125139 3.414737 3.414643 3.957311 2.176954 2.176939 1.093935 6.896527 6.838117 7.352185 7.986224 7.289754 7.932007 8.755293 9.290871 8.691886 9.233933 9.632314 9.571118 5.052278 2.534008 2.532699 0.000000 3.750482 8.574642 2.649587 8.352234 3.500051 4.893280 8.824350 9.823316 4.888034 6.989779 5.955518 5.061347 7.175589 6.293720 2.175778 9.513773 1.094589 3.456813 10.621769 9.747229 2.191710 3.935257 11.795572 11.020226 3.452920 11.978774 6.197374 4.538992 8.172488 6.748372 0.000000 3.662884 6.878190 2.655024 6.616111 4.880365 3.313687 6.426826 8.467657 4.763719 6.078065 4.831663 5.913987 7.053253 6.972933 2.176610 7.404374 3.457241 1.094523 8.777915 7.050806 3.935953 2.191460 9.685732 8.164050 3.452873 9.415901 4.262665 6.177018 8.033707 7.913510 4.343738 0.000000 8.628113 3.729021 8.408113 2.651258 9.839555 8.932184 4.878472 3.455557 7.010977 4.874996 5.980939 7.167283 5.008582 6.251396 9.587293 2.176131 10.660158 9.872760 1.094610 3.456950 11.849567 11.152173 2.191473 3.935261 12.075520 3.452814 6.242333 8.165605 4.446410 6.685272 10.639881 9.212456 0.000000 6.941572 3.689740 6.516145 2.654140 8.520139 6.616741 3.368416 4.903328 6.105846 4.775345 4.878577 7.045672 5.887259 6.942299 7.304951 2.176659 8.640632 6.997988 3.457290 1.094531 9.547993 8.102548 3.935849 2.191305 9.311382 3.452813 4.352702 8.021863 6.134017 7.865364 9.053148 6.074825 4.344107 0.000000 5.761121 10.696804 4.596307 10.349161 5.528975 6.443766 10.730166 12.065665 7.188478 9.261952 8.117503 7.537149 9.599915 8.794823 3.440781 11.373560 2.172761 3.936921 12.554096 11.371885 1.095177 3.450824 13.608311 12.533686 2.182126 13.601185 8.130714 7.030781 10.608578 9.277876 2.530330 5.031119 12.705502 10.573748 0.000000 5.701738 9.388193 4.598628 9.004091 6.490209 5.337884 8.858470 10.987061 7.102664 8.592294 7.329659 8.134101 9.507811 9.293021 3.440433 9.675428 3.936141 2.172546 11.035639 9.162406 3.450788 1.095144 11.823843 10.110060 2.181811 11.405324 6.768027 8.185152 10.501222 10.157782 5.030376 2.529407 11.535001 8.165005 4.352980 0.000000 10.757203 5.748403 10.383464 4.597067 12.091607 10.862628 6.439821 5.497956 9.284902 7.179337 8.145976 9.590730 7.489507 8.752493 11.426774 3.440874 12.564840 11.487733 2.172698 3.936787 13.635179 12.657317 1.095168 3.450723 13.679972 2.182056 8.182390 10.599681 6.950389 9.212979 12.673029 10.732320 2.529871 5.031005 14.532028 12.872513 0.000000 9.454771 5.721182 8.917656 4.598060 11.041729 9.049979 5.382141 6.506027 8.619693 7.110713 7.371936 9.499356 8.103722 9.258874 9.588800 3.440505 10.900849 9.131034 3.936134 2.172556 11.686992 10.068735 3.450720 1.095162 11.310211 2.181833 6.846377 10.488613 8.135296 10.103090 11.371257 8.192761 5.030405 2.529158 12.707203 9.959337 4.352922 0.000000 6.501364 11.020140 5.299223 10.606849 6.735823 6.606849 10.731504 12.544162 8.047197 9.900291 8.649014 8.767820 10.552007 10.023914 3.914617 11.429755 3.439623 3.439867 12.719453 11.114933 2.181050 2.180772 13.609059 12.133311 1.095526 13.341478 8.342778 8.511197 11.575292 10.707163 4.359534 4.359174 13.078071 10.194811 2.510099 2.509651 14.607848 12.090102 0.000000 11.086540 6.505019 10.582099 5.299471 12.586982 10.898788 6.626566 6.729688 9.926430 8.046806 8.685129 10.542985 8.728312 9.984574 11.415924 3.914855 12.656152 11.165820 3.439673 3.439922 13.553682 12.184255 2.181052 2.180836 13.338226 1.095527 8.408421 11.564182 8.445785 10.645242 12.974962 10.299810 4.359352 4.359100 14.521587 12.187099 2.510062 2.509736 14.165563 0.000000 C18H14O6S2 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 0 376.31899999999973 AuxInfo=1/0/N:25,26,21,22,23,24,14,17,18,19,20,12,13,11,15,16,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(15,16)(17,18)(19,20,21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,21.1,22.1/rA:40SSOOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;s1;s2;s9s10;s9;s10;s12s13;s3;s4;s15;s15;s16;s16;s17;s18;s19;s20;s21s22;s23s24;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2685567 0.0810903 0.0683479 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= 18528 NPrTT= 94114 LenC2= 14049 LenP2D= 41492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 8.89D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 280 280 280 280 280 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1938.71791076025 -1938.97434861117 -0.256437850925 -1936.75952455349 2.214824057679 -1937.28765161005 -0.528127056559 -1931.59439010029 5.693261509760 -1939.10385563634 -7.509465536044 -1939.03959735999 0.064258276344 -1938.35070635103 0.688891008966 -1939.65627969068 -1.305573339658 -1936.46378088329 3.192498807397 -1939.48630406560 -3.022523182313 -1939.61203979614 -0.125735730544 -1939.84431053079 -0.232270734641 -1939.84866288772 -0.004352356934 -1939.85642270465 -0.007759816926 -1939.85750959710 -0.001086892452 -1939.85762376693 -0.000114169838 -1939.85774901225 -0.000125245313 -1939.85775761356 -0.000008601311 -1939.85776160633 -0.000003992769 -1939.85754938900 0.000212217328 -1939.85755327820 -0.000003889199 -1939.85754129480 0.000011983403 -1939.85755596305 -0.000014668254 -1939.85755852682 -0.000002563769 -1939.85755855422 -0.000000027405 -1939.85755855750 -0.000000003274 -1939.85755855960 -0.000000002099 -1939.85755855970 -0.000000000100 -1939.85755855964 0.000000000053 -1939.85755855973 -0.000000000090 -1939.85755856 31 1.932257946462e+03 -9.481819925849e+03 3.149579247989e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300022 IEndB= 300022 NGot= 939524096 MDV= 939333435 LenX= 939333435 LenY= 939240578 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523388 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= 620000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 2.05D-14 1.00D-09 XBig12= 2.22D+03 3.05D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 9.46D+02 4.87D+00. 120 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 5.75D+00 5.32D-01. 120 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 5.41D-03 6.61D-03. 107 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 1.01D-06 6.49D-05. 25 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 1.34D-10 7.31D-07. 3 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 2.06D-14 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 615 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 332.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 454.503 -1.948 349.305 -0.851 25.231 195.126 799.055 -5.142 944.668 -4.544 8.624 566.435 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5008.200S 2018-02-22T23:05:37.000+01:00 -88.30614 -88.30599 -18.80817 -18.80807 -18.79695 -18.79679 -18.79676 -18.79673 -9.99414 -9.99413 -9.97731 -9.97714 -9.97441 -9.96774 -9.96752 -9.96315 -9.93016 -9.93003 -9.92758 -9.92746 -9.92731 -9.92714 -9.92714 -9.92703 -9.92687 -9.92667 -7.89812 -7.89798 -5.91835 -5.91821 -5.91636 -5.91622 -5.91450 -5.91436 -0.99699 -0.99668 -0.94282 -0.94271 -0.90623 -0.90611 -0.84655 -0.78860 -0.78836 -0.75845 -0.74462 -0.69709 -0.69695 -0.68449 -0.68146 -0.66068 -0.65604 -0.59751 -0.57257 -0.56810 -0.56798 -0.54975 -0.54627 -0.52027 -0.48758 -0.48610 -0.47441 -0.46891 -0.46220 -0.45725 -0.45375 -0.43939 -0.43138 -0.43073 -0.41812 -0.41560 -0.41521 -0.41256 -0.39483 -0.39470 -0.38786 -0.38751 -0.38388 -0.37580 -0.37155 -0.35191 -0.34879 -0.33076 -0.33061 -0.32956 -0.32942 -0.30520 -0.30108 -0.28704 -0.28643 -0.27923 -0.27500 -0.27347 -0.27069 -0.26686 -0.26648 -0.24889 -0.24877 -0.24605 -0.24590 -0.23095 -0.22927 -0.16178 -0.15796 -0.10774 -0.10279 -0.07003 -0.05623 -0.05609 -0.05121 -0.04779 -0.03989 -0.02432 -0.00558 -0.00207 0.00858 0.05107 0.07909 0.07975 0.09038 0.09166 0.09183 0.10383 0.11130 0.11722 0.11744 0.12701 0.12805 0.13216 0.13428 0.14217 0.14263 0.14422 0.15157 0.15372 0.18465 0.18972 0.20547 0.20609 0.20797 0.20812 0.21384 0.23298 0.25225 0.25495 0.25511 0.25625 0.26112 0.26144 0.26491 0.27593 0.28611 0.29394 0.30393 0.30547 0.31306 0.31563 0.31666 0.31928 0.31982 0.32700 0.33505 0.34124 0.34171 0.34267 0.34832 0.35469 0.35542 0.35799 0.36876 0.36937 0.37061 0.37255 0.37617 0.37732 0.38090 0.38543 0.38819 0.38891 0.39714 0.39829 0.40834 0.41137 0.42455 0.43389 0.44256 0.44742 0.45021 0.45741 0.45788 0.46301 0.46455 0.47703 0.48822 0.53815 0.53926 0.55053 0.55563 0.56276 0.57457 0.58214 0.58363 0.59078 0.59494 0.60300 0.60866 0.61002 0.62872 0.63481 0.63641 0.63978 0.64514 0.65178 0.66822 0.66952 0.68033 0.68590 0.69271 0.69319 0.70447 0.71776 0.74141 0.75195 0.77281 0.78521 0.78983 0.79595 0.80918 0.81535 0.83665 0.84046 0.85257 0.86233 0.87023 0.88847 0.89323 0.90160 0.90245 0.91807 0.93533 0.93779 0.94704 0.95274 0.96787 0.99208 1.01018 1.02459 1.02702 1.02994 1.06386 1.07438 1.08615 1.09208 1.12717 1.14782 1.14918 1.21055 1.21086 1.22832 1.26467 1.27995 1.30224 1.38687 1.39904 1.41077 1.45846 1.45877 1.47791 1.48901 1.71643 1.71752 5.04717 5.06298 5.08014 5.10246 5.10664 5.11088 7.29879 7.39443 22.23101 22.24955 22.24980 22.48316 22.49762 22.50519 22.50966 22.53558 22.53581 22.59770 22.60306 22.60377 22.63644 22.64004 22.64270 22.72726 22.74272 22.74292 41.38387 41.39086 41.40745 41.41381 41.52619 41.52793 191.52716 191.64256 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S S O O O O O O 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 0.952260 0.952632 -0.392740 -0.393172 -0.491957 -0.484975 -0.485766 -0.491244 -0.024155 -0.024930 -0.260284 -0.230235 -0.225505 -0.177117 0.322294 0.322982 -0.324975 -0.318640 -0.324197 -0.319829 -0.185172 -0.185677 -0.185198 -0.185301 -0.225856 -0.225904 0.324299 0.292911 0.291078 0.257796 0.256474 0.258430 0.256558 0.257977 0.235984 0.236391 0.236008 0.236341 0.236191 0.236223 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 26 S S O O O O O O C C C C C C C C C C C C C C C C C C 0.952260 0.952632 -0.392740 -0.393172 -0.491957 -0.484975 -0.485766 -0.491244 -0.024155 -0.024930 0.064014 0.062677 0.065573 0.080679 0.322294 0.322982 -0.068501 -0.060210 -0.067639 -0.061852 0.050812 0.050714 0.050811 0.051040 0.010335 0.010319 0.00000 4.87999443e-02 1.04544758e+00 -1.90139338e+00 4.54503181e+02 -1.94766081e+00 3.49304855e+02 -8.51452848e-01 2.52306494e+01 1.95126048e+02 -15.2685 -10.4328 -4.7382 -2.4127 -0.0027 -0.0015 -0.0010 6.5145 14.9725 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.8590 -7.8049 14.6179 17.0110 27.0184 31.1455 33.7762 43.4327 72.5650 85.6614 88.8002 145.6844 149.3223 161.8729 163.5066 178.7560 180.4261 196.0060 216.0558 255.0834 299.7484 324.4049 324.9282 380.4263 381.8930 387.1880 393.3528 394.0312 414.1769 414.6883 424.5493 425.5789 460.3337 506.4014 510.5780 551.3275 562.8070 565.8599 604.9597 605.2625 628.6149 676.3603 678.8065 679.3364 694.5296 781.5614 781.6948 806.2400 811.1890 811.6171 822.3118 823.0906 834.1705 834.8089 920.6223 931.1896 931.6208 941.2098 942.7047 946.2594 967.4934 977.1928 977.5984 985.1113 985.3006 997.8015 997.9178 1001.5126 1013.1524 1013.3379 1042.2334 1055.3567 1073.9442 1074.0969 1092.2551 1147.0466 1147.7287 1172.6117 1172.6570 1173.0751 1194.7351 1194.9220 1267.1911 1300.6355 1301.2048 1380.5831 1380.6747 1389.4257 1409.1281 1435.0472 1436.6461 1436.8139 1454.6822 1454.7921 1568.8824 1568.9213 1571.4415 1585.3723 1585.5963 1592.3547 3134.9246 3135.0609 3145.9978 3146.0865 3154.8118 3155.4407 3159.5137 3159.5695 3164.5544 3171.3775 3171.4333 3178.3958 3178.5195 3179.4159 6.1702 6.1547 5.8153 6.1606 4.4789 5.4739 8.8067 6.0243 8.3186 7.7410 8.8738 9.3530 9.4614 6.2348 6.2539 8.8827 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