Gaussian 09 GINC-KIMIK2123 CBGUSER 000025906 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 304.2777999999998 0 1 AuxInfo=1/0/N:23,21,22,17,16,19,20,14,13,15,11,10,18,12,7,6,5,4,9,8,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:35SO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s6;s2s4s6;s3s5s7;s4;s5;s1s10;s6;s7;s11s12;s13;s14s16;s1;s18;s18;s19;s20;s21s22;s10;s11;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3597.inp" -scrdir="/scratch/" chk=000025906.chk nprocshared=8 mem=31GB #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 000025906 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 32 16 16 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 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 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 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 (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 1 1 2 3 4 4 4 5 5 6 6 6 7 7 10 10 11 11 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 12 18 8 9 5 8 10 9 11 7 8 13 9 14 12 24 15 25 15 16 26 17 27 28 17 29 30 19 20 21 31 22 32 23 33 23 34 35 1.783 1.7868 1.2248 1.2248 1.3965 1.4771 1.4001 1.4771 1.4001 1.3964 1.4772 1.4001 1.4773 1.4 1.3952 1.0877 1.3952 1.0867 1.3934 1.3952 1.0866 1.3951 1.0868 1.0874 1.3935 1.0862 1.0862 1.3929 1.3927 1.3948 1.0871 1.3948 1.0871 1.3946 1.0861 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 12 5 5 8 4 4 9 7 7 8 6 6 9 2 2 4 3 3 5 4 4 12 5 5 15 1 1 10 6 6 16 7 7 17 11 11 12 13 13 17 14 14 16 1 1 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 18 8 10 10 9 11 11 8 13 13 9 14 14 4 6 6 5 7 7 12 24 24 15 25 25 10 15 15 16 26 26 17 27 27 12 28 28 17 29 29 16 30 30 19 20 20 21 31 31 22 32 32 23 33 33 23 34 34 22 35 35 101.2428 120.4818 119.9187 119.5995 120.4768 119.9106 119.6126 120.4773 119.9144 119.6083 120.4751 119.917 119.6079 120.5081 120.4483 119.0435 120.4813 120.4733 119.0454 119.9768 120.0362 119.9855 119.9872 121.32 118.6928 119.9844 119.9091 120.1065 119.98 121.3407 118.6793 119.9857 121.3311 118.6832 120.1002 118.8819 121.0179 120.1021 119.937 119.9609 120.1008 119.9487 119.9504 119.8392 119.8508 120.31 119.8426 121.4348 118.7213 119.8385 121.161 119.0005 120.0055 120.0076 119.9868 120.0032 120.0073 119.9896 120.0002 120.0015 119.9983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 12 12 8 8 10 10 5 5 10 10 5 5 8 8 4 4 11 11 4 4 9 9 8 8 13 13 7 7 13 13 7 7 8 8 6 6 14 14 6 6 9 9 4 4 24 24 5 5 25 25 1 1 10 10 6 6 26 26 7 7 27 27 13 13 29 29 1 1 20 20 1 1 19 19 18 18 31 31 18 18 32 32 19 19 33 33 20 20 34 34 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 12 12 18 18 5 5 5 5 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 7 7 7 7 8 8 8 8 13 13 13 13 9 9 9 9 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 15 19 20 9 11 9 11 2 6 2 6 12 24 12 24 3 7 3 7 15 25 15 25 9 14 9 14 2 4 2 4 16 26 16 26 3 5 3 5 17 27 17 27 1 15 1 15 12 28 12 28 11 28 11 28 17 29 17 29 16 30 16 30 14 30 14 30 21 31 21 31 22 32 22 32 23 33 23 33 23 34 23 34 22 35 22 35 21 35 21 35 -60.0226 120.0031 -59.993 119.9776 -0.0415 179.9926 179.9402 -0.0256 -179.9735 0.0181 0.0447 -179.9637 0.0048 -179.5554 179.9867 0.4265 179.995 0.0544 -0.039 -179.9796 0.0313 -179.9858 -179.9348 0.0481 0.0218 -179.9965 -179.9718 0.01 179.9836 -0.008 -0.0228 179.9856 0.0143 179.9968 -179.9794 0.0032 -179.985 -0.0443 0.0332 179.9739 -0.0161 179.9944 179.9658 -0.0237 -179.9639 0.0104 -0.4034 179.5709 -0.0162 -179.9794 -179.9995 0.0373 179.9696 -0.068 -0.0047 179.9577 -0.0325 179.9816 179.9845 -0.0014 -0.0021 -179.9932 179.9877 -0.0034 0.0264 -179.9825 -179.9877 0.0034 179.9978 -0.4202 0.0274 179.6094 -179.9893 -0.0329 -0.0189 179.9375 -0.0231 179.8942 -179.6164 0.3009 0.0062 179.9883 -179.9511 0.0309 0.0105 179.9924 -179.9068 0.0751 -0.002 -179.984 -179.9841 0.034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 210 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 35 35 35 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= 13861 NPrTT= 71394 LenC2= 11698 LenP2D= 37156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.41D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00833 0.01056 0.01326 0.01637 0.01767 0.01811 0.01880 0.01883 0.01911 0.02021 0.02074 0.02115 0.02120 0.02122 0.02124 0.02133 0.02144 0.02154 0.02155 0.02158 0.02158 0.02160 0.02161 0.02165 0.02166 0.02175 0.02190 0.02215 0.02279 0.03956 0.04842 0.14380 0.15917 0.15949 0.15999 0.16000 0.16000 0.16000 0.16001 0.16006 0.16020 0.16038 0.16048 0.17479 0.21515 0.22000 0.22026 0.22058 0.22481 0.22606 0.23534 0.24308 0.24500 0.24760 0.24997 0.25001 0.25007 0.25025 0.25548 0.25830 0.27320 0.32756 0.33251 0.33825 0.34791 0.35077 0.35110 0.35163 0.35186 0.35191 0.35199 0.35216 0.35253 0.35259 0.35262 0.35273 0.35526 0.35912 0.40090 0.41844 0.41916 0.42386 0.42407 0.42596 0.44257 0.45244 0.45877 0.46022 0.46061 0.46360 0.46463 0.46521 0.46630 0.46759 0.47130 0.50064 0.86524 0.93212 RFO step: Lambda=-1.02614132D-08. 1 2 0.00058027 0.00000026 0.00000008 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 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 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 3.46757 3.49102 2.40368 2.40827 2.69556 2.83115 2.67214 2.81233 2.68137 2.69543 2.82665 2.67775 2.83023 2.67643 2.66457 2.06807 2.65230 2.06832 2.69100 2.66269 2.06842 2.66336 2.06845 2.07022 2.68031 2.06963 2.06973 2.67154 2.67086 2.67210 2.06854 2.67309 2.06844 2.67332 2.06962 2.67257 2.06965 2.07014 1.79334 2.11270 2.10135 2.06913 2.12228 2.07606 2.08485 2.11605 2.08917 2.07797 2.11609 2.08839 2.07871 2.11685 2.11671 2.04962 2.12054 2.11301 2.04964 2.09426 2.06020 2.12872 2.10752 2.06337 2.11229 2.15967 2.03039 2.09312 2.09922 2.06199 2.12198 2.09946 2.06049 2.12324 2.09406 2.09595 2.09317 2.09470 2.09483 2.09366 2.09543 2.09438 2.09337 2.08775 2.08506 2.10903 2.08416 2.09299 2.10604 2.08420 2.09277 2.10622 2.09700 2.08807 2.09812 2.09684 2.08789 2.09845 2.09512 2.09399 2.09408 -0.04425 3.10148 -1.52844 1.66842 0.00096 -3.14082 -3.14138 0.00003 3.14158 -0.00005 0.00071 -3.14092 0.00113 -3.14019 -3.14118 0.00068 3.14007 -0.00145 -0.00133 3.14034 -0.00106 -3.14128 3.14035 0.00012 -0.00021 3.14123 3.14151 -0.00024 3.14124 -0.00032 -0.00048 3.14115 0.00036 -3.14137 -3.14111 0.00034 -3.14045 0.00107 0.00129 -3.14037 -0.00011 3.14155 3.14133 -0.00019 -3.13859 -0.00127 0.00272 3.14004 0.00092 -3.13931 3.14111 0.00087 3.13788 -0.00507 0.00025 3.14049 -0.00013 3.14152 -3.14158 0.00008 0.00034 -3.14138 -3.14132 0.00013 -0.00022 3.14150 3.14131 -0.00015 -3.09408 0.04901 -0.00852 3.13457 3.09119 -0.05260 0.00555 -3.13824 0.00610 -3.13592 -3.13700 0.00416 -0.00013 3.13821 -3.13951 -0.00117 -0.00079 -3.14144 3.14123 0.00058 -0.00222 3.13843 -3.14054 0.00011 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 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 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00005 0.00002 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00004 0.00003 -0.00007 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00004 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00005 0.00003 0.00003 -0.00006 -0.00006 -0.00003 -0.00004 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00012 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00005 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00003 -0.00003 0.00003 0.00000 -0.00001 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-0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00069 0.00053 -0.00012 -0.00007 -0.00009 -0.00006 -0.00005 -0.00003 0.00006 -0.00001 0.00002 -0.00005 0.00009 0.00000 0.00012 0.00003 0.00027 0.00011 0.00025 0.00009 -0.00004 0.00000 -0.00002 0.00002 -0.00007 -0.00002 -0.00005 0.00000 0.00002 0.00009 0.00000 0.00007 0.00000 0.00000 0.00001 0.00002 -0.00019 -0.00003 -0.00024 -0.00008 0.00001 -0.00001 0.00006 0.00003 -0.00024 -0.00008 -0.00015 0.00001 0.00004 -0.00002 0.00001 -0.00006 0.00016 0.00023 0.00002 0.00008 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00007 -0.00004 0.00002 0.00008 -0.00003 0.00012 0.00001 -0.00001 0.00007 -0.00008 0.00000 -0.00013 -0.00003 -0.00003 0.00008 0.00000 -0.00001 -0.00008 -0.00010 0.00008 0.00009 -0.00003 -0.00002 3.46772 3.49107 2.40369 2.40827 2.69557 2.83112 2.67214 2.81235 2.68134 2.69542 2.82662 2.67776 2.83019 2.67645 2.66457 2.06805 2.65235 2.06832 2.69094 2.66267 2.06842 2.66335 2.06845 2.07020 2.68032 2.06963 2.06973 2.67151 2.67087 2.67210 2.06853 2.67309 2.06844 2.67332 2.06962 2.67256 2.06965 2.07014 1.79338 2.11268 2.10133 2.06917 2.12224 2.07609 2.08485 2.11603 2.08918 2.07797 2.11608 2.08838 2.07873 2.11683 2.11670 2.04966 2.12051 2.11301 2.04967 2.09424 2.06024 2.12871 2.10750 2.06338 2.11230 2.15955 2.03046 2.09317 2.09921 2.06198 2.12199 2.09946 2.06049 2.12324 2.09404 2.09594 2.09320 2.09471 2.09484 2.09364 2.09544 2.09440 2.09335 2.08784 2.08496 2.10903 2.08414 2.09300 2.10604 2.08421 2.09279 2.10618 2.09702 2.08807 2.09810 2.09683 2.08790 2.09845 2.09511 2.09399 2.09408 -0.04356 3.10201 -1.52855 1.66834 0.00087 -3.14089 -3.14143 0.00000 -3.14155 -0.00007 0.00074 -3.14096 0.00122 -3.14019 -3.14106 0.00071 3.14034 -0.00134 -0.00108 3.14042 -0.00109 -3.14128 3.14033 0.00014 -0.00028 3.14121 3.14146 -0.00024 3.14126 -0.00023 -0.00048 3.14122 0.00036 -3.14138 -3.14110 0.00036 -3.14064 0.00104 0.00105 -3.14045 -0.00010 3.14154 3.14139 -0.00015 -3.13883 -0.00136 0.00257 3.14005 0.00097 -3.13933 3.14112 0.00082 3.13804 -0.00484 0.00027 3.14057 -0.00013 3.14154 -3.14157 0.00009 0.00033 -3.14140 -3.14131 0.00013 -0.00022 3.14152 3.14130 -0.00015 -3.09408 0.04908 -0.00857 3.13459 3.09126 -0.05263 0.00566 -3.13823 0.00609 -3.13585 -3.13708 0.00416 -0.00026 3.13819 -3.13954 -0.00108 -0.00080 -3.14146 3.14114 0.00049 -0.00214 3.13852 -3.14057 0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.002322 0.000580 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.638166e-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 1 1 2 3 4 4 4 5 5 6 6 6 7 7 10 10 11 11 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 12 18 8 9 5 8 10 9 11 7 8 13 9 14 12 24 15 25 15 16 26 17 27 28 17 29 30 19 20 21 31 22 32 23 33 23 34 35 1.835 1.8474 1.272 1.2744 1.4264 1.4982 1.414 1.4882 1.4189 1.4264 1.4958 1.417 1.4977 1.4163 1.41 1.0944 1.4035 1.0945 1.424 1.409 1.0946 1.4094 1.0946 1.0955 1.4184 1.0952 1.0953 1.4137 1.4134 1.414 1.0946 1.4145 1.0946 1.4147 1.0952 1.4143 1.0952 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 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 12 5 5 8 4 4 9 7 7 8 6 6 9 2 2 4 3 3 5 4 4 12 5 5 15 1 1 10 6 6 16 7 7 17 11 11 12 13 13 17 14 14 16 1 1 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 18 8 10 10 9 11 11 8 13 13 9 14 14 4 6 6 5 7 7 12 24 24 15 25 25 10 15 15 16 26 26 17 27 27 12 28 28 17 29 29 16 30 30 19 20 20 21 31 31 22 32 32 23 33 33 23 34 34 22 35 35 102.7507 121.0486 120.3987 118.5527 121.5976 118.9492 119.4532 121.2406 119.7007 119.0587 121.2428 119.6557 119.1016 121.2867 121.2786 117.4347 121.4979 121.0664 117.4357 119.9923 118.0408 121.9669 120.7519 118.2227 121.0254 123.7401 116.3326 119.9269 120.2763 118.1432 121.5805 120.2903 118.0573 121.6525 119.981 120.089 119.93 120.0177 120.0247 119.9576 120.0593 119.9993 119.9414 119.6192 119.4652 120.8385 119.4134 119.9193 120.6672 119.416 119.9066 120.6773 120.1491 119.6375 120.2133 120.14 119.6271 120.2326 120.0414 119.9768 119.9817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 12 12 8 8 10 10 5 5 10 10 5 5 8 8 4 4 11 11 4 4 9 9 8 8 13 13 7 7 13 13 7 7 8 8 6 6 14 14 6 6 9 9 4 4 24 24 5 5 25 25 1 1 10 10 6 6 26 26 7 7 27 27 13 13 29 29 1 1 20 20 1 1 19 19 18 18 31 31 18 18 32 32 19 19 33 33 20 20 34 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 12 12 18 18 5 5 5 5 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 7 7 7 7 8 8 8 8 13 13 13 13 9 9 9 9 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 10 15 19 20 9 11 9 11 2 6 2 6 12 24 12 24 3 7 3 7 15 25 15 25 9 14 9 14 2 4 2 4 16 26 16 26 3 5 3 5 17 27 17 27 1 15 1 15 12 28 12 28 11 28 11 28 17 29 17 29 16 30 16 30 14 30 14 30 21 31 21 31 22 32 22 32 23 33 23 33 23 34 23 34 22 35 22 35 21 35 21 -2.5351 177.7017 -87.573 95.5932 0.055 -179.956 -179.9875 0.0015 -180.001 -0.0031 0.0407 -179.9613 0.0649 -179.9197 -179.9766 0.0389 179.9128 -0.083 -0.0762 179.9281 -0.0605 -179.9821 179.9288 0.0072 -0.0121 179.9792 179.995 -0.0137 179.9798 -0.0182 -0.0274 179.9747 0.0206 -179.9875 -179.9724 0.0195 -179.9345 0.0613 0.0741 -179.93 -0.0065 179.9978 179.985 -0.0107 -179.828 -0.0729 0.156 179.9111 0.0529 -179.8694 179.9723 0.05 179.7872 -0.2904 0.0144 179.9368 -0.0075 179.996 -179.9991 0.0044 0.0198 -179.9879 -179.9847 0.0077 -0.0128 179.9948 179.9837 -0.0086 -177.2778 2.8082 -0.4884 179.5976 177.112 -3.0139 0.3177 -179.8082 0.3497 -179.6748 -179.737 0.2386 -0.0075 179.8063 -179.8807 -0.0668 -0.0455 -179.9913 179.9791 0.0333 -0.127 179.8187 -179.9397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.2777999999998 AuxInfo=1/0/N:23,21,22,17,16,19,20,14,13,15,11,10,18,12,7,6,5,4,9,8,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:35SO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s6;s2s4s6;s3s5s7;s4;s5;s1s10;s6;s7;s11s12;s13;s14s16;s1;s18;s18;s19;s20;s21s22;s10;s11;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.351038 0.000000 6.751308 5.344560 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0.17355 -0.03470 1.17437 0.81404 0.75619 0.51538 0.80086 0.87260 0.95519 0.15452 0.00463 0.22420 1.17439 0.81411 0.75799 0.50265 0.79282 0.88295 0.94835 0.17016 0.01459 0.16116 1.17439 0.81413 0.75819 0.49988 0.79655 0.90124 0.92597 0.21291 0.15271 -0.02517 1.17439 0.81414 0.75755 0.51485 0.79568 0.89731 0.93010 0.20680 0.11949 0.02453 0.51088 0.18378 0.51341 0.19311 0.51414 0.19394 0.51395 0.19442 0.51671 0.21185 0.51930 0.23513 0.51932 0.23512 0.51813 0.22793 0.51738 0.22143 0.51955 0.24265 0.51944 0.24189 0.51972 0.24214 -0.2090 1.5878 -1.4137 2.1362 -119.2938 -136.0674 -137.5366 -4.3767 -3.8400 -1.7498 11.6722 -5.1015 -6.5707 -4.3767 -3.8400 -1.7498 -188.3950 34.5142 -36.9280 -5.9345 122.4812 -31.1577 -0.5667 14.7658 -9.6717 11.6871 -9062.8649 -2021.9331 -771.1097 124.6904 -0.4357 8.8192 23.8523 -151.7489 30.1695 -1821.8712 -1697.6886 -507.2966 2.5994 -84.4231 80.3926 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2777999999998 AuxInfo=1/0/N:23,21,22,17,16,19,20,14,13,15,11,10,18,12,7,6,5,4,9,8,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:35SO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s6;s2s4s6;s3s5s7;s4;s5;s1s10;s6;s7;s11s12;s13;s14s16;s1;s18;s18;s19;s20;s21s22;s10;s11;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.507312 0.000000 6.878693 5.525297 0.000000 4.171400 2.416968 3.703457 0.000000 4.673024 3.702643 2.412614 1.426427 0.000000 6.698530 2.414744 3.704461 2.558701 2.924954 0.000000 7.017230 3.702315 2.415995 2.927896 2.551828 1.426362 0.000000 5.369533 1.271971 4.253326 1.498180 2.546303 1.495797 2.546562 0.000000 6.160120 4.250903 1.274400 2.544409 1.488221 2.548253 1.497693 2.978933 0.000000 2.868698 2.838841 4.876735 1.414036 2.464847 3.847206 4.341775 2.503830 3.837013 0.000000 4.101325 4.867373 2.855640 2.450998 1.418922 4.343877 3.853494 3.834724 2.510938 2.828840 0.000000 1.834960 4.248461 5.100681 2.445619 2.840693 5.004310 5.204701 3.804516 4.328761 1.410030 2.448515 0.000000 7.879974 2.848484 4.874067 3.854602 4.341930 1.417005 2.458711 2.510830 3.840219 5.012623 5.760847 6.274116 0.000000 8.411883 4.871585 2.847896 4.344154 3.846405 2.457546 1.416306 3.837368 2.512434 5.758072 5.020921 6.589232 2.829214 0.000000 2.777239 5.089766 4.258764 2.827332 2.453539 5.202889 5.005350 4.325279 3.806283 2.453459 1.403535 1.424013 6.587380 6.276094 0.000000 9.136140 4.257039 5.095739 5.009524 5.202086 2.450827 2.834205 3.810148 4.331719 6.272847 6.591000 7.455136 1.409036 2.449641 7.589648 0.000000 9.370715 5.094145 4.256850 5.206268 5.002526 2.833011 2.450699 4.328618 3.812230 6.585683 6.280071 7.590017 2.448820 1.409392 7.456040 1.418360 0.000000 1.847370 4.967032 7.840908 4.495670 5.455259 6.741470 7.411922 5.266509 6.895028 3.091270 5.320241 2.876838 7.686549 8.826124 4.211021 9.051428 9.558190 0.000000 2.827173 5.067786 8.328032 4.925027 5.964613 6.965837 7.732100 5.507193 7.337433 3.630659 5.954254 3.638129 7.798853 9.119083 4.946196 9.169817 9.761164 1.413717 0.000000 2.824716 5.160583 8.468047 5.042259 6.091381 7.091037 7.868019 5.621217 7.473992 3.726203 6.071599 3.719524 7.917558 9.259417 5.041849 9.295580 9.897453 1.413357 2.458596 0.000000 4.144360 5.338979 9.353699 5.785037 6.981218 7.504461 8.457722 6.056128 8.273052 4.593320 7.156520 4.875758 8.123595 9.806658 6.240966 9.515204 10.279370 2.441617 1.414014 2.832743 0.000000 4.143079 5.430329 9.480865 5.887704 7.092106 7.623825 8.584960 6.162973 8.396869 4.671476 7.256212 4.938279 8.240802 9.940149 6.318387 9.639632 10.411921 2.441791 2.832870 1.414539 2.450432 0.000000 4.665131 5.514925 9.887432 6.218999 7.490139 7.818167 8.859876 6.364696 8.762589 5.042130 7.734227 5.417653 8.339387 10.198137 6.832295 9.745079 10.594229 2.818839 2.451542 2.451542 1.414660 1.414265 0.000000 3.067363 2.474690 5.825193 2.156873 3.442023 4.152510 4.940976 2.667650 4.699555 1.094375 3.922775 2.195397 5.092662 6.336605 3.459173 6.449999 6.980508 2.603210 3.005031 3.075901 3.727454 3.787426 4.068858 0.000000 4.956422 5.824089 2.508015 3.434590 2.163362 4.956520 4.174373 4.706361 2.688803 3.923184 1.094508 3.448680 6.354107 5.119054 2.179772 7.002773 6.475532 6.321409 6.961450 7.081931 8.200440 8.304620 8.803521 5.016905 0.000000 7.909940 2.493556 5.826815 4.168182 4.948736 2.160813 3.439157 2.681744 4.706752 5.100635 6.345655 6.459049 1.094563 3.923485 6.990314 2.190621 3.451662 7.460296 7.486351 7.591362 7.628871 7.735209 7.752571 4.943117 7.060493 0.000000 8.827457 5.823488 2.490053 4.948369 4.157947 3.437627 2.159249 4.703473 2.681547 6.344153 5.109961 6.992767 3.923484 1.094577 6.461729 3.452788 2.191708 9.434890 9.779880 9.924457 10.569225 10.705876 11.009082 7.045646 4.971237 5.017524 0.000000 2.870029 6.161920 4.916712 3.922840 3.445346 6.271274 5.979551 5.420740 4.680675 3.444669 2.170665 2.187393 7.665316 7.187752 1.095513 8.632149 8.423476 4.586958 5.367145 5.448483 6.732514 6.798411 7.350769 4.368265 2.516913 8.084929 7.264692 0.000000 10.051777 4.915207 6.167657 5.983505 6.270216 3.442980 3.929400 4.684396 5.426874 7.183366 7.668307 8.421385 2.174666 3.440744 8.631496 1.095199 2.182339 9.834196 9.890985 10.011675 10.111742 10.233061 10.281017 7.251423 8.096971 2.530313 4.360534 9.685741 0.000000 10.427368 6.166344 4.913898 6.274045 5.975858 3.928261 3.442601 5.423830 4.686117 7.663359 7.191503 8.632288 3.439987 2.174758 8.422910 2.182209 1.095253 10.649712 10.847169 10.986115 11.359556 11.495361 11.674312 8.074886 7.278594 4.359321 2.531458 9.354874 2.511914 0.000000 2.947567 5.341705 8.102981 4.950607 5.843001 7.008455 7.660983 5.627971 7.186935 3.756893 5.747534 3.629516 7.900219 9.022025 4.766111 9.219797 9.722097 2.177269 1.094622 3.446785 2.185534 3.927450 3.447327 3.356459 6.689439 7.676526 9.622088 5.126602 9.976227 10.787917 0.000000 2.943404 5.493294 8.352930 5.152121 6.067150 7.223710 7.898681 5.820631 7.428694 3.916209 5.958546 3.770855 8.102866 9.268050 4.938601 9.436381 9.959350 2.176767 3.446714 1.094571 3.927275 2.186072 3.447309 3.465395 6.907478 7.853337 9.877229 5.275226 10.183370 11.030305 4.344733 0.000000 5.001777 5.788914 9.891761 6.391404 7.582951 7.932151 8.917211 6.551029 8.807265 5.307347 7.812131 5.647490 8.458200 10.220555 6.960716 9.818389 10.625510 3.433526 2.174974 3.927935 1.095196 3.444003 2.181749 4.460246 8.838270 7.918137 11.003029 7.459481 10.358155 11.684082 2.513938 5.022458 0.000000 4.999608 5.937266 10.103773 6.555134 7.762879 8.131078 9.129867 6.724989 9.012256 5.426565 7.973167 5.742656 8.656523 10.446322 7.083146 10.030912 10.851552 3.433566 3.928079 2.175347 3.444211 1.095212 2.181612 4.548536 9.008754 8.098625 11.234454 7.564410 10.566931 11.916885 5.022649 2.514436 4.351234 0.000000 5.760508 6.074857 10.775541 7.079179 8.402419 8.453605 9.586425 7.051913 9.612470 5.988367 8.736873 6.466744 8.823392 10.880408 7.887076 10.211087 11.161665 3.914308 3.443365 3.443502 2.179440 2.179137 1.095472 4.962670 9.816214 8.128512 11.744929 8.434274 10.649879 12.223068 4.352907 4.353092 2.513139 2.513152 0.000000 0.4715907 0.1332749 0.1079674 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= 250 250 250 250 250 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 13861 NPrTT= 71394 LenC2= 11627 LenP2D= 36764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.57D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 250 250 250 250 250 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1316.19155779305 -1316.17050925676 0.021048536294 -1316.44374311170 -0.273233854942 -1316.44170064271 0.002042468990 -1316.53578144798 -0.094080805271 -1316.54905707537 -0.013275627392 -1316.54996931660 -0.000912241227 -1316.55004645862 -0.000077142020 -1316.55006364502 -0.000017186400 -1316.55003196943 0.000031675590 -1316.55003019794 0.000001771490 -1316.55003256945 -0.000002371506 -1316.55003253329 0.000000036160 -1316.55003260160 -0.000000068318 -1316.55003260404 -0.000000002432 -1316.55003260417 -0.000000000129 -1316.55003260429 -0.000000000120 -1316.55003260423 0.000000000056 -1316.55003260 18 1.312465146372e+03 -6.728108359710e+03 2.277397427601e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845643. IVT= 228220 IEndB= 228220 NGot= 4160749568 MDV= 3566999518 LenX= 3566999518 LenY= 3566930433 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.22413058e-02 6.24673846e-01 -5.56188111e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 8 8 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 0.016787446 -0.023132329 0.025461626 0.028771192 0.056866291 0.026787652 -0.029061522 -0.058152089 -0.027278582 0.004560518 0.005034484 0.002235729 -0.007778493 -0.005760586 -0.004273319 0.004973250 0.005117518 0.003005680 -0.001444082 -0.007293997 -0.002618081 -0.017017069 -0.032196260 -0.015052720 0.017909367 0.033964051 0.015891496 0.001469536 0.007392100 0.003433327 0.001648715 -0.009130377 -0.000654221 -0.002960258 0.007660091 -0.002960038 -0.001975925 0.011426795 0.003036736 -0.009941250 -0.004841749 -0.004611369 -0.002766317 -0.015765676 -0.003214300 -0.001491370 0.011994810 0.003289421 -0.010201469 -0.005230007 -0.004771547 -0.002691825 0.004516206 -0.001788928 -0.002762719 -0.007569942 -0.012784847 0.004242392 0.005132136 0.013987957 -0.000815108 -0.000884831 -0.010251953 0.006364852 0.008288661 0.002310622 0.005619359 0.010509550 -0.007106346 -0.000472264 0.005184852 0.001089809 -0.006521151 -0.001371433 -0.002697738 0.007065022 0.001419786 0.002648994 0.002903886 -0.006930605 -0.001259465 0.005154594 -0.002613298 0.000161522 -0.003048522 0.005284992 0.000702941 -0.005898114 -0.000284452 -0.001905070 -0.003185065 -0.005574924 0.000364451 -0.001859560 -0.001628982 0.005709340 -0.000505396 -0.001128690 -0.006207268 0.002452049 0.004897493 0.003108737 0.002475303 0.004800409 -0.003790247 0.058152089 0.012835405 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1316.57268296655 -1316.57274708780 -0.000064121248 -1316.57274710965 -0.000000021848 -1316.57280950795 -0.000062398301 -1316.57280882525 0.000000682696 -1316.57280990136 -0.000001076105 -1316.57280996153 -0.000000060171 -1316.57281005748 -0.000000095953 -1316.57281005871 -0.000000001230 -1316.57281005918 -0.000000000473 -1316.57281005923 -0.000000000046 -1316.57281005920 0.000000000026 -1316.57281006 12 1.310887912195e+03 -6.671606887189e+03 2.250138322934e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845643. IVT= 228220 IEndB= 228220 NGot= 4160749568 MDV= 3566999518 LenX= 3566999518 LenY= 3566930433 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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 -88.110152 -18.764565 -18.759842 -10.000812 -9.996645 -9.963396 -9.953865 -9.939475 -9.937216 -9.936775 -9.933751 -9.932120 -9.930246 -9.929853 -9.927833 -9.927802 -9.927300 -9.926489 -9.925725 -9.925483 -9.925175 -9.925024 -9.924885 -7.711496 -5.734784 -5.729371 -5.720942 -0.957856 -0.952211 -0.814660 -0.803710 -0.797525 -0.752182 -0.725453 -0.704073 -0.701719 -0.697073 -0.694287 -0.653759 -0.620364 -0.600315 -0.575055 -0.564512 -0.558579 -0.541847 -0.524386 -0.501427 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0.403609 0.411822 0.417458 0.420799 0.423005 0.428797 0.441216 0.452175 0.459187 0.460684 0.470226 0.475252 0.496292 0.499459 0.501309 0.502104 0.512033 0.518025 0.536490 0.559188 0.563129 0.572271 0.584214 0.590898 0.593786 0.595293 0.599432 0.603989 0.610614 0.629384 0.649708 0.655845 0.662410 0.674863 0.697389 0.713044 0.723750 0.736920 0.768340 0.780244 0.791923 0.796443 0.824218 0.829579 0.835789 0.866221 0.877665 0.894543 0.898338 0.908246 0.929052 0.938173 0.940735 0.955339 0.965162 0.995916 0.997817 1.002943 1.003712 1.028546 1.048669 1.062089 1.085666 1.104312 1.128577 1.137441 1.140860 1.159244 1.182768 1.187205 1.205631 1.224499 1.234141 1.267663 1.290480 1.292750 1.360238 1.454732 1.467807 1.482825 1.639755 1.721273 5.134120 5.144488 5.249690 7.508805 22.224007 22.291418 22.430291 22.483984 22.509857 22.533121 22.559869 22.568213 22.580301 22.605275 22.619428 22.639302 22.648893 22.694995 22.708505 22.717593 22.722217 22.753318 22.772969 22.788139 41.529434 41.561066 191.776097 121.095914 29.117037 29.117142 15.954113 15.954239 15.955151 15.955740 15.951828 15.952022 15.952086 15.951896 15.954570 15.955437 15.955682 15.954444 15.955799 15.953811 15.952490 15.953836 15.956189 15.955798 15.956396 15.953859 18.392438 17.452130 17.460846 17.472294 2.597225 2.603940 1.581657 1.544645 1.507729 1.732472 1.676863 1.740103 1.629410 1.674251 1.616104 1.921113 1.793574 1.581758 1.570775 1.468564 1.546662 1.567021 1.494573 1.347513 1.358785 1.244808 1.534367 1.423075 1.476919 1.447202 1.373853 1.417094 1.223560 1.086188 1.261268 1.504685 1.182465 2.170263 1.838975 1.763983 1.540977 0.996625 1.261952 1.345670 1.458438 1.297626 1.582246 1.345540 1.711981 1.759087 1.513337 1.356005 1.284693 1.229285 1.272922 1.268906 2.359575 2.375626 1.786835 1.878309 1.555641 1.480840 1.436735 1.449632 1.474454 2.011070 1.771504 1.924927 2.373984 1.732282 1.723589 1.369299 1.328905 1.421366 1.141804 1.182375 1.347073 1.216603 1.188512 1.871731 1.334048 1.480505 1.403336 1.444914 1.562272 1.508866 1.614061 1.381795 1.438462 0.952647 1.318260 1.276826 1.618335 1.220572 0.937220 1.933989 1.497196 1.202868 1.449658 1.283081 1.313910 1.484456 2.455525 1.724866 1.313799 1.348177 1.644586 2.017434 1.499279 1.983587 1.584913 1.589128 1.813343 1.799267 1.605321 1.454762 1.717285 1.916981 1.754387 1.845932 1.523895 1.736148 1.500324 1.411995 1.524582 1.625815 2.121625 1.871421 1.826116 1.961430 1.582472 1.972060 2.028275 1.575492 1.829899 2.060013 2.401692 1.540293 2.475238 1.980578 2.261321 1.549872 2.503684 2.392950 1.763171 2.680005 2.232243 2.385508 1.937675 2.317610 1.866850 2.331986 2.110940 1.745780 2.383807 2.470712 2.999698 3.099017 3.040292 2.665036 2.033150 2.355106 2.837208 2.886490 2.378677 2.510188 2.612033 2.794348 2.649002 2.383497 2.279369 2.479186 2.432695 2.517234 2.721896 2.449302 2.607623 2.926720 2.624156 2.752969 2.908387 2.936768 2.799757 2.870686 2.715652 2.882508 2.950592 3.052413 2.889400 3.108440 2.501630 2.911670 2.945021 2.725660 3.067773 2.649828 2.607638 2.920155 2.914802 3.064431 2.943256 2.948550 2.695702 3.073681 2.697144 2.688456 2.832693 2.946867 2.914781 2.937776 5.152114 5.233440 13.879289 13.834526 13.883254 29.816383 57.415278 57.405441 57.407116 57.413607 57.406600 57.406749 57.402701 57.409874 57.404551 57.413347 57.393335 57.394188 57.402050 57.395735 57.403497 57.392095 57.397644 57.381613 57.382820 57.383807 105.845676 105.840836 495.357711 1.310887912195D+03 PT5152.400S 2017-04-29T03:57:36.000+02:00 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 S O O 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 0.301048 -0.166387 -0.168338 0.246529 0.280572 0.268044 0.259112 -0.219580 -0.215321 -0.294420 -0.375387 -0.271408 -0.377910 -0.376293 -0.264875 -0.230256 -0.228103 -0.210375 -0.194549 -0.271998 -0.219151 -0.210800 -0.234837 0.305338 0.293479 0.291913 0.291630 0.271443 0.245574 0.245562 0.253937 0.261189 0.237803 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22.29142 22.43029 22.48398 22.50986 22.53312 22.55987 22.56821 22.58030 22.60527 22.61943 22.63930 22.64889 22.69500 22.70850 22.71759 22.72222 22.75332 22.77297 22.78814 41.52943 41.56107 191.77610 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 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 -88.11015 -18.76456 -18.75984 -10.00081 -9.99664 -9.96340 -9.95387 -9.93947 -9.93722 -9.93677 -9.93375 -9.93212 -9.93025 -9.92985 -9.92783 -9.92780 -9.92730 -9.92649 -9.92572 -9.92548 -9.92517 -9.92502 -9.92488 -7.71150 -5.73478 -5.72937 -5.72094 -0.95786 -0.95221 -0.81466 -0.80371 -0.79753 -0.75218 -0.72545 -0.70407 -0.70172 -0.69707 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74105 1.22733 0.97829 1.00671 1.08074 0.86780 1.79015 1.79482 1.81033 0.21194 0.21130 0.20895 0.59722 0.65591 0.85271 0.35484 0.46384 0.89773 1.13255 0.85913 0.97686 0.86938 1.26267 1.13708 0.95986 0.36751 0.27796 0.34955 1.13254 0.85914 0.97635 0.86881 1.26013 1.13561 0.96384 0.36902 0.28222 0.35261 1.17435 0.81366 0.75086 0.50568 0.92504 0.90549 0.77475 -0.11141 -0.19060 0.22203 1.17432 0.81374 0.74994 0.48620 0.90680 0.91995 0.78985 -0.14590 -0.20535 0.22099 1.17435 0.81371 0.75155 0.49263 0.90513 0.92480 0.77847 -0.12758 -0.19933 0.21841 1.17435 0.81371 0.75237 0.49571 0.92821 0.90411 0.77326 -0.10684 -0.21940 0.21546 1.17456 0.81360 0.78501 0.39706 0.91800 0.88077 0.68643 0.22179 0.16077 0.18785 1.17455 0.81362 0.78410 0.38712 0.91750 0.87988 0.69246 0.22880 0.14445 0.19024 1.17433 0.81384 0.75046 0.56981 0.92371 0.94608 0.75434 0.00440 0.12584 0.19855 1.17439 0.81395 0.75628 0.55919 0.93034 0.94596 0.73178 0.08606 0.16484 0.21168 1.17447 0.81388 0.74622 0.67210 0.84054 0.94095 0.77535 -0.01589 0.01999 0.26362 1.17439 0.81396 0.75584 0.56334 0.93443 0.94255 0.73156 0.07797 0.16739 0.21302 1.17439 0.81396 0.75579 0.56352 0.92506 0.95188 0.73220 0.09720 0.14643 0.21248 1.17437 0.81406 0.75246 0.54958 0.92186 0.92716 0.76520 -0.00345 0.11366 0.22672 1.17443 0.81411 0.75726 0.53954 0.92324 0.93508 0.74119 0.00494 0.10331 0.23540 1.17443 0.81411 0.75770 0.54021 0.94855 0.91115 0.73847 0.15213 -0.04283 0.23198 1.17444 0.81399 0.74469 0.59727 0.82054 0.81483 0.93186 0.25029 0.04118 0.02709 1.17443 0.81406 0.75796 0.52076 0.77367 0.90450 0.92307 0.19356 0.05925 0.10319 1.17443 0.81406 0.75813 0.52267 0.77179 0.88892 0.94032 0.18205 -0.01303 0.19097 1.17443 0.81416 0.75802 0.51905 0.77262 0.88709 0.94115 0.20277 0.01703 0.12281 1.17443 0.81416 0.75803 0.51859 0.77443 0.89529 0.93114 0.21414 0.07224 0.05517 1.17444 0.81417 0.75820 0.53388 0.77144 0.91511 0.91082 0.22342 0.14667 -0.02845 0.50582 0.18320 0.50930 0.19970 0.50995 0.20010 0.50957 0.19944 0.51337 0.23416 0.51492 0.24507 0.51488 0.24505 0.51303 0.22468 0.51301 0.22581 0.51463 0.24992 0.51464 0.25005 0.51484 0.25051 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 S O O 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 0.248351 -0.192562 -0.200264 0.230142 0.289461 0.267860 0.269049 -0.225836 -0.212737 -0.261347 -0.374458 -0.231225 -0.374454 -0.372898 -0.241633 -0.228513 -0.225914 -0.216193 -0.224440 -0.230304 -0.209136 -0.207623 -0.219684 0.310983 0.290999 0.289947 0.290983 0.252465 0.240017 0.240074 0.262294 0.261181 0.235451 0.235316 0.234647 0.00000 4.27725016e-01 9.01730565e-01 -1.74934540e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0872 2.2920 -0.4446 2.5754 -120.2562 -135.6344 -135.5495 -4.8693 0.5572 -0.3940 10.2238 -5.1543 -5.0695 -4.8693 0.5572 -0.3940 -170.9092 69.6777 21.5954 2.9653 145.4590 -4.8397 8.2295 25.8732 8.3414 -1.3916 -9315.5143 -2463.5582 -436.7033 -35.6196 143.1081 -102.4549 143.7354 69.6325 179.7825 -1961.4354 -1680.1443 -522.6674 38.5971 59.0737 50.1799 0 -1316.5728101 5.522E-9 9.554E-6 7.6011654,-3.8321207,-3.7690447,-3.6202125,0.4142935,-0.2929439 C01 [X(C20H12O2S1)] 0.427725 0.9017306 -0.1749345 @ 0.000017444 0.000008254 0.000006652 0.000005872 0.000005978 -0.000002851 -0.000001352 0.000002195 0.000013544 -0.000001275 0.000015187 -0.000001935 0.000014984 -0.000015347 0.000008627 0.000003677 0.000000135 -0.000000474 0.000007310 0.000001529 0.000009004 -0.000014198 -0.000015321 0.000000551 -0.000007790 0.000018913 -0.000016922 0.000006896 0.000008521 0.000002793 -0.000029684 0.000005513 0.000003263 -0.000035604 -0.000028732 0.000012489 -0.000001515 0.000006521 -0.000003057 -0.000006426 0.000007354 0.000001402 0.000020987 0.000007442 -0.000003117 0.000011733 0.000009389 -0.000001438 0.000001232 -0.000005723 0.000001714 -0.000002773 -0.000005455 -0.000035999 0.000002662 -0.000003925 0.000012889 0.000008748 -0.000010693 -0.000000367 0.000003448 -0.000011087 0.000000608 -0.000007184 0.000001105 -0.000002758 0.000002449 -0.000005881 -0.000001337 0.000000904 -0.000007874 0.000000992 -0.000002662 0.000002631 0.000004330 0.000001367 0.000001544 -0.000003105 -0.000001564 0.000007790 0.000002863 -0.000006990 0.000003632 0.000008919 0.000000931 0.000004325 -0.000002613 0.000000592 0.000008771 -0.000000248 -0.000001327 -0.000004408 -0.000001750 0.000001354 0.000002284 0.000001943 -0.000001656 -0.000005859 -0.000003321 0.000004447 -0.000002672 -0.000004680 0.000004962 -0.000006038 -0.000006612 304.2777999999998 AuxInfo=1/0/N:23,21,22,17,16,19,20,14,13,15,11,10,18,12,7,6,5,4,9,8,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:35SO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s6;s2s4s6;s3s5s7;s4;s5;s1s10;s6;s7;s11s12;s13;s14s16;s1;s18;s18;s19;s20;s21s22;s10;s11;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000025906 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C20H12O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.2777999999998 0 1 AuxInfo=1/0/N:23,21,22,17,16,19,20,14,13,15,11,10,18,12,7,6,5,4,9,8,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:35SO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s6;s2s4s6;s3s5s7;s4;s5;s1s10;s6;s7;s11s12;s13;s14s16;s1;s18;s18;s19;s20;s21s22;s10;s11;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4960.inp" -scrdir="/scratch/" chk=000025906-Freq.chk nprocshared=8 mem=31GB #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 000025906 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 32 16 16 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 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 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 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 (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| 0.000093 0.000029 0.112305 0.029068 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.189972e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1794.0078470402 262 612 262 82 82 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 35 35 35 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 0 304.2777999999998 AuxInfo=1/0/N:23,21,22,17,16,19,20,14,13,15,11,10,18,12,7,6,5,4,9,8,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:35SO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s6;s2s4s6;s3s5s7;s4;s5;s1s10;s6;s7;s11s12;s13;s14s16;s1;s18;s18;s19;s20;s21s22;s10;s11;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.507312 0.000000 6.878693 5.525297 0.000000 4.171400 2.416967 3.703457 0.000000 4.673024 3.702643 2.412614 1.426427 0.000000 6.698530 2.414744 3.704461 2.558701 2.924954 0.000000 7.017230 3.702315 2.415995 2.927896 2.551828 1.426362 0.000000 5.369533 1.271971 4.253327 1.498179 2.546304 1.495798 2.546562 0.000000 6.160119 4.250904 1.274400 2.544409 1.488220 2.548253 1.497693 2.978933 0.000000 2.868697 2.838841 4.876736 1.414036 2.464847 3.847206 4.341775 2.503830 3.837013 0.000000 4.101325 4.867373 2.855640 2.450998 1.418922 4.343876 3.853494 3.834724 2.510937 2.828841 0.000000 1.834960 4.248461 5.100681 2.445619 2.840693 5.004310 5.204701 3.804516 4.328760 1.410031 2.448515 0.000000 7.879974 2.848485 4.874067 3.854602 4.341930 1.417005 2.458711 2.510830 3.840219 5.012623 5.760847 6.274116 0.000000 8.411882 4.871586 2.847896 4.344154 3.846406 2.457546 1.416306 3.837368 2.512435 5.758072 5.020921 6.589232 2.829214 0.000000 2.777239 5.089766 4.258764 2.827332 2.453539 5.202889 5.005351 4.325279 3.806282 2.453460 1.403535 1.424013 6.587380 6.276094 0.000000 9.136140 4.257039 5.095739 5.009524 5.202086 2.450826 2.834205 3.810148 4.331719 6.272846 6.590999 7.455135 1.409036 2.449641 7.589648 0.000000 9.370715 5.094145 4.256850 5.206267 5.002526 2.833010 2.450699 4.328618 3.812230 6.585683 6.280071 7.590017 2.448819 1.409392 7.456040 1.418360 0.000000 1.847370 4.967032 7.840908 4.495670 5.455259 6.741470 7.411922 5.266508 6.895028 3.091270 5.320241 2.876838 7.686549 8.826124 4.211021 9.051427 9.558189 0.000000 2.827173 5.067786 8.328033 4.925028 5.964615 6.965838 7.732101 5.507193 7.337433 3.630659 5.954254 3.638130 7.798853 9.119084 4.946197 9.169817 9.761164 1.413718 0.000000 2.824716 5.160583 8.468047 5.042259 6.091381 7.091037 7.868019 5.621216 7.473992 3.726203 6.071599 3.719525 7.917558 9.259417 5.041849 9.295580 9.897453 1.413358 2.458596 0.000000 4.144360 5.338978 9.353699 5.785037 6.981218 7.504461 8.457722 6.056127 8.273051 4.593319 7.156520 4.875758 8.123595 9.806658 6.240966 9.515204 10.279370 2.441617 1.414013 2.832743 0.000000 4.143079 5.430330 9.480865 5.887705 7.092106 7.623825 8.584960 6.162973 8.396869 4.671476 7.256212 4.938280 8.240803 9.940150 6.318387 9.639632 10.411921 2.441791 2.832870 1.414538 2.450432 0.000000 4.665130 5.514925 9.887433 6.218999 7.490140 7.818167 8.859877 6.364696 8.762589 5.042130 7.734227 5.417654 8.339388 10.198137 6.832296 9.745079 10.594230 2.818839 2.451541 2.451542 1.414660 1.414265 0.000000 3.067362 2.474690 5.825194 2.156874 3.442023 4.152511 4.940977 2.667650 4.699556 1.094375 3.922776 2.195398 5.092662 6.336606 3.459173 6.449999 6.980508 2.603209 3.005031 3.075900 3.727454 3.787426 4.068858 0.000000 4.956421 5.824089 2.508016 3.434590 2.163362 4.956520 4.174373 4.706361 2.688803 3.923183 1.094508 3.448679 6.354107 5.119055 2.179772 7.002773 6.475532 6.321408 6.961450 7.081931 8.200439 8.304620 8.803520 5.016904 0.000000 7.909939 2.493556 5.826815 4.168181 4.948736 2.160813 3.439158 2.681744 4.706753 5.100635 6.345654 6.459049 1.094564 3.923486 6.990314 2.190622 3.451662 7.460296 7.486351 7.591362 7.628870 7.735209 7.752571 4.943117 7.060493 0.000000 8.827457 5.823488 2.490053 4.948369 4.157946 3.437626 2.159249 4.703473 2.681547 6.344153 5.109961 6.992767 3.923484 1.094576 6.461728 3.452788 2.191708 9.434890 9.779880 9.924457 10.569224 10.705876 11.009082 7.045646 4.971237 5.017524 0.000000 2.870029 6.161920 4.916712 3.922841 3.445347 6.271274 5.979552 5.420741 4.680675 3.444670 2.170665 2.187393 7.665316 7.187752 1.095514 8.632150 8.423477 4.586958 5.367146 5.448484 6.732514 6.798411 7.350769 4.368266 2.516913 8.084930 7.264692 0.000000 10.051776 4.915207 6.167656 5.983504 6.270215 3.442980 3.929399 4.684395 5.426874 7.183365 7.668306 8.421384 2.174665 3.440744 8.631495 1.095199 2.182338 9.834195 9.890985 10.011674 10.111741 10.233061 10.281017 7.251423 8.096970 2.530312 4.360533 9.685741 0.000000 10.427367 6.166344 4.913897 6.274044 5.975857 3.928260 3.442600 5.423830 4.686117 7.663359 7.191502 8.632288 3.439986 2.174757 8.422909 2.182209 1.095253 10.649711 10.847169 10.986114 11.359556 11.495361 11.674312 8.074886 7.278594 4.359321 2.531458 9.354874 2.511914 0.000000 2.947567 5.341705 8.102981 4.950607 5.843001 7.008455 7.660984 5.627971 7.186935 3.756893 5.747534 3.629516 7.900219 9.022025 4.766111 9.219797 9.722097 2.177269 1.094622 3.446785 2.185533 3.927450 3.447327 3.356459 6.689438 7.676526 9.622088 5.126602 9.976227 10.787917 0.000000 2.943403 5.493294 8.352931 5.152122 6.067151 7.223711 7.898682 5.820631 7.428695 3.916209 5.958546 3.770856 8.102867 9.268051 4.938601 9.436381 9.959351 2.176767 3.446714 1.094571 3.927276 2.186072 3.447309 3.465395 6.907478 7.853338 9.877229 5.275226 10.183370 11.030305 4.344734 0.000000 5.001778 5.788914 9.891761 6.391404 7.582952 7.932151 8.917212 6.551029 8.807265 5.307347 7.812132 5.647491 8.458201 10.220556 6.960717 9.818389 10.625510 3.433527 2.174974 3.927936 1.095196 3.444004 2.181748 4.460246 8.838270 7.918137 11.003030 7.459482 10.358155 11.684082 2.513939 5.022459 0.000000 4.999608 5.937266 10.103773 6.555134 7.762879 8.131079 9.129868 6.724989 9.012257 5.426565 7.973168 5.742657 8.656524 10.446323 7.083146 10.030912 10.851552 3.433566 3.928079 2.175347 3.444211 1.095212 2.181612 4.548536 9.008753 8.098624 11.234454 7.564411 10.566931 11.916885 5.022649 2.514436 4.351234 0.000000 5.760508 6.074857 10.775541 7.079178 8.402419 8.453605 9.586425 7.051912 9.612469 5.988366 8.736872 6.466744 8.823392 10.880408 7.887075 10.211087 11.161664 3.914308 3.443365 3.443501 2.179440 2.179136 1.095472 4.962669 9.816213 8.128512 11.744929 8.434273 10.649879 12.223067 4.352907 4.353091 2.513139 2.513151 0.000000 C20H12O2S 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 0 304.2777999999998 AuxInfo=1/0/N:23,21,22,17,16,19,20,14,13,15,11,10,18,12,7,6,5,4,9,8,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:35SO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s6;s2s4s6;s3s5s7;s4;s5;s1s10;s6;s7;s11s12;s13;s14s16;s1;s18;s18;s19;s20;s21s22;s10;s11;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4715907 0.1332749 0.1079674 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= 13861 NPrTT= 71394 LenC2= 11627 LenP2D= 36764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.57D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 249 249 249 249 249 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1316.19275161235 -1315.40120381734 0.791547795011 -1316.05185790137 -0.650654084022 -1314.67645811242 1.375399788944 -1316.52145082669 -1.844992714268 -1316.49452607408 0.026924752607 -1316.56384427756 -0.069318203481 -1316.57196798111 -0.008123703547 -1316.57264333636 -0.000675355247 -1316.57274215742 -0.000098821058 -1316.57275740810 -0.000015250688 -1316.57285184751 -0.000094439406 -1316.57285040968 0.000001437834 -1316.57285239960 -0.000001989921 -1316.57285240220 -0.000000002600 -1316.57285255841 -0.000000156218 -1316.57285256972 -0.000000011310 -1316.57285257025 -0.000000000529 -1316.57285257033 -0.000000000077 -1316.57285257033 -0.000000000001 -1316.57285257032 0.000000000014 -1316.57285257 21 1.310887742840e+03 -6.671606730244e+03 2.250138287794e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602846071. IVT= 228648 IEndB= 228648 NGot= 4160749568 MDV= 3566999090 LenX= 3566999090 LenY= 3566930005 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= 34453 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 4160748952 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602628050. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 1.31D+03 2.21D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 5.47D+02 7.78D+00. 105 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 2.07D+00 1.28D-01. 105 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 1.77D-03 4.88D-03. 94 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 4.54D-07 6.66D-05. 23 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 5.57D-11 6.30D-07. 3 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 9.25D-15 7.50D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 540 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 376.089 -5.627 271.156 -3.240 0.489 128.123 726.188 -71.733 650.221 -11.498 3.314 242.654 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2522.700S 2017-04-29T04:03:27.000+02:00 -88.11015 -18.76456 -18.75984 -10.00081 -9.99665 -9.96340 -9.95387 -9.93948 -9.93722 -9.93678 -9.93375 -9.93212 -9.93025 -9.92985 -9.92784 -9.92780 -9.92730 -9.92649 -9.92572 -9.92548 -9.92518 -9.92502 -9.92489 -7.71150 -5.73479 -5.72937 -5.72094 -0.95785 -0.95221 -0.81466 -0.80371 -0.79753 -0.75218 -0.72545 -0.70407 -0.70172 -0.69707 -0.69429 -0.65376 -0.62036 -0.60032 -0.57505 -0.56451 -0.55858 -0.54185 -0.52439 -0.50143 -0.49402 -0.47374 -0.44149 -0.43837 -0.43279 -0.42708 -0.42144 -0.41253 -0.40007 -0.39981 -0.39603 -0.39396 -0.39278 -0.37567 -0.37327 -0.36426 -0.35730 -0.35213 -0.35123 -0.33752 -0.32832 -0.32525 -0.32351 -0.32150 -0.31301 -0.30185 -0.27175 -0.25153 -0.24935 -0.24541 -0.24443 -0.24403 -0.22026 -0.21152 -0.20785 -0.13883 -0.09510 -0.06589 -0.06174 -0.05541 -0.05066 -0.00130 0.00125 0.00349 0.02210 0.08098 0.08189 0.09491 0.10159 0.10760 0.11774 0.12002 0.12420 0.12738 0.13138 0.13557 0.14132 0.14310 0.14569 0.15302 0.17279 0.17424 0.18309 0.18965 0.19719 0.20355 0.20804 0.21185 0.22703 0.23784 0.23891 0.24712 0.25107 0.25434 0.25891 0.26413 0.27302 0.27924 0.28183 0.28305 0.29262 0.29474 0.29993 0.30754 0.31250 0.31622 0.32373 0.32879 0.33206 0.33477 0.34510 0.34910 0.34939 0.35182 0.35431 0.35891 0.36311 0.36440 0.36525 0.36606 0.37297 0.38462 0.38630 0.39501 0.39598 0.39805 0.40359 0.41181 0.41745 0.42080 0.42299 0.42877 0.44121 0.45217 0.45918 0.46068 0.47020 0.47524 0.49627 0.49945 0.50129 0.50211 0.51202 0.51801 0.53645 0.55917 0.56310 0.57224 0.58421 0.59091 0.59378 0.59527 0.59941 0.60398 0.61059 0.62937 0.64968 0.65581 0.66240 0.67485 0.69737 0.71303 0.72374 0.73691 0.76835 0.78022 0.79192 0.79641 0.82418 0.82960 0.83578 0.86618 0.87766 0.89454 0.89833 0.90824 0.92905 0.93819 0.94072 0.95532 0.96517 0.99594 0.99783 1.00293 1.00371 1.02854 1.04866 1.06215 1.08571 1.10433 1.12859 1.13745 1.14086 1.15925 1.18273 1.18725 1.20558 1.22446 1.23413 1.26761 1.29050 1.29276 1.36025 1.45471 1.46779 1.48281 1.63975 1.72126 5.13412 5.14447 5.24967 7.50880 22.22400 22.29142 22.43029 22.48398 22.50986 22.53312 22.55987 22.56821 22.58030 22.60527 22.61943 22.63930 22.64889 22.69499 22.70850 22.71759 22.72221 22.75332 22.77297 22.78813 41.52945 41.56108 191.77610 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 S O O 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 0.248411 -0.192579 -0.200280 0.230078 0.289503 0.267888 0.269014 -0.225799 -0.212693 -0.261308 -0.374430 -0.231342 -0.374428 -0.372917 -0.241544 -0.228463 -0.225953 -0.216326 -0.224449 -0.230231 -0.209135 -0.207619 -0.219658 0.310979 0.290968 0.289913 0.290984 0.252440 0.239998 0.240097 0.262285 0.261187 0.235472 0.235308 0.234631 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O C C C C C C C C C C C C C C C C C C C C 0.248411 -0.192579 -0.200280 0.230078 0.289503 0.267888 0.269014 -0.225799 -0.212693 0.049671 -0.083462 -0.231342 -0.084516 -0.081933 0.010895 0.011535 0.014143 -0.216326 0.037836 0.030956 0.026337 0.027689 0.014973 0.00000 4.46127948e-01 -9.09542025e-01 1.91438630e-02 3.76089337e+02 -5.62743937e+00 2.71155584e+02 -3.23992528e+00 4.88697202e-01 1.28122998e+02 -5.0820 0.0018 0.0021 0.0024 5.6420 7.7833 14.3639 23.2926 39.1366 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.0151 23.1534 39.1253 41.2778 83.9000 122.9396 123.9019 147.6888 190.3022 194.4484 262.6922 264.1090 275.1893 295.8798 325.1428 371.3368 397.9462 403.5800 404.5066 425.8400 439.6803 443.6850 455.9644 491.8533 512.4130 528.2173 609.9924 627.8945 638.3615 658.7810 677.0198 680.8077 687.2566 695.6351 725.2814 728.2025 756.7302 797.5784 805.2571 848.1543 850.5708 879.2311 915.3272 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