Gaussian 09 GINC-KIMIK2071 CBGUSER 000266130 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 300.3768999999998 0 1 AuxInfo=1/0/N:7,8,19,20,15,17,16,18,11,13,12,14,9,10,5,6,4,3,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:38SSSCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s4;s4;s5;s6;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s5;s6;s7;s7;s7;s8;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30936.inp" -scrdir="/scratch/" chk=000266130.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266130 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 32 32 32 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 4 5 4 6 5 6 7 8 9 21 10 22 23 24 25 26 27 28 11 13 12 14 15 29 16 30 17 31 18 32 19 33 20 34 19 35 20 36 37 38 1.8405 1.8184 1.8405 1.8184 1.825 1.825 1.5081 1.5081 1.4902 1.1167 1.4902 1.1167 1.0998 1.1015 1.1011 1.0998 1.1015 1.1011 1.4058 1.4046 1.4058 1.4046 1.3966 1.0887 1.3966 1.0887 1.3976 1.0917 1.3976 1.0917 1.3988 1.0887 1.3988 1.0887 1.3981 1.089 1.3981 1.089 1.0883 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 4 4 5 1 1 1 2 2 7 1 1 1 3 3 9 2 2 2 3 3 10 4 4 4 23 23 24 4 4 4 26 26 27 5 5 11 6 6 12 9 9 15 10 10 16 9 9 17 10 10 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 5 6 6 2 7 8 7 8 8 3 9 21 9 21 21 3 10 22 10 22 22 23 24 25 24 25 25 26 27 28 27 28 28 11 13 13 12 14 14 15 29 29 16 30 30 17 31 31 18 32 32 19 33 33 20 34 34 19 35 35 20 36 36 17 37 37 18 38 38 104.0272 104.0271 102.8681 111.4569 110.158 105.3786 105.3784 110.1584 114.4341 111.8865 106.2491 110.2112 106.6325 108.8612 112.9781 111.887 106.2493 110.2109 106.6323 108.8607 112.9782 113.0828 111.5394 112.1469 106.4643 106.7131 106.4595 113.083 111.5395 112.1469 106.4645 106.7129 106.4594 119.3766 121.0193 119.6036 119.3766 121.0192 119.6037 120.0908 120.2062 119.703 120.0908 120.2063 119.7029 119.9548 120.3815 119.6632 119.9548 120.3815 119.6632 120.1811 119.8354 119.9835 120.181 119.8353 119.9836 120.3126 119.7097 119.9776 120.3125 119.7098 119.9776 119.8569 120.0543 120.0887 119.857 120.0543 120.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 5 5 5 4 4 4 6 6 6 4 4 4 6 6 6 5 5 5 1 1 1 2 2 2 8 8 8 1 1 1 2 2 2 7 7 7 1 1 3 3 21 21 2 2 3 3 22 22 5 5 13 13 5 5 11 11 6 6 14 14 6 6 12 12 9 9 29 29 10 10 30 30 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 34 13 13 35 35 14 14 36 36 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 4 4 4 5 5 5 4 4 4 6 6 6 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 2 7 8 3 9 21 1 7 8 3 10 22 1 9 21 2 10 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 11 13 11 13 11 13 12 14 12 14 12 14 15 29 15 29 17 31 17 31 16 30 16 30 18 32 18 32 19 33 19 33 20 34 20 34 19 35 19 35 20 36 20 36 17 37 17 37 18 38 18 38 15 37 15 37 16 38 16 38 -33.0912 83.5125 -152.5721 76.1158 -167.8834 -45.1588 -33.0913 -152.5716 83.5129 76.1153 -167.8837 -45.159 -37.4763 -153.2439 84.5751 -37.4752 -153.2433 84.5759 -61.6617 58.3006 177.6098 58.6767 178.639 -62.0518 179.8436 -60.1941 59.1152 58.6762 178.6388 -62.0521 -61.6625 58.3001 177.6092 179.8429 -60.1945 59.1146 119.3932 -60.3571 -121.1149 59.1347 -1.5678 178.6819 119.3954 -60.355 -121.112 59.1375 -1.5655 178.6841 -179.7161 0.3385 0.0379 -179.9076 179.6364 -0.6252 -0.1134 179.625 -179.716 0.3386 0.038 -179.9073 179.6362 -0.6257 -0.1137 179.6244 0.0547 -179.9316 -179.9996 0.0141 0.0547 -179.9315 -179.9996 0.0142 0.0969 -179.9897 -179.6433 0.27 0.0972 -179.9895 -179.6428 0.2705 -0.0718 179.9838 179.9146 -0.0299 -0.0718 179.9837 179.9144 -0.0301 -0.0043 179.9402 -179.9174 0.0271 -0.0043 179.9402 -179.9174 0.0271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 228 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 38 38 38 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= 14196 NPrTT= 69106 LenC2= 12200 LenP2D= 36661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 9.74D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00463 0.00598 0.00663 0.00895 0.01037 0.01570 0.01590 0.02018 0.02032 0.02066 0.02071 0.02080 0.02081 0.02100 0.02105 0.02109 0.02110 0.02112 0.02115 0.02117 0.02121 0.02121 0.02125 0.02149 0.05492 0.05677 0.05703 0.05763 0.05870 0.05871 0.06169 0.06835 0.06877 0.07601 0.08214 0.09934 0.10938 0.14079 0.15377 0.15582 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16007 0.16032 0.16041 0.16044 0.18531 0.19557 0.19731 0.21295 0.21635 0.22000 0.22002 0.22014 0.22097 0.22443 0.23124 0.23478 0.23497 0.23847 0.24518 0.24966 0.25011 0.25885 0.31208 0.31566 0.31909 0.31947 0.33426 0.33493 0.33524 0.33580 0.33605 0.33699 0.33737 0.34618 0.34624 0.34921 0.34925 0.34951 0.34959 0.34968 0.34970 0.34999 0.35005 0.36127 0.41436 0.41526 0.41617 0.41665 0.44998 0.45049 0.45393 0.45792 0.45815 0.45931 0.46115 0.47467 RFO step: Lambda=-5.84805707D-08. 1 2 3 0.00152969 0.00000118 0.00000000 0.00000087 0.00000018 0.00000018 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.64210 3.59580 3.64202 3.59582 3.60529 3.60530 2.90656 2.90655 2.85516 2.08113 2.85515 2.08113 2.08513 2.08748 2.09250 2.08513 2.08748 2.09250 2.67978 2.68239 2.67978 2.68239 2.66943 2.07249 2.66943 2.07249 2.66738 2.07030 2.66739 2.07030 2.67198 2.07052 2.67199 2.07052 2.67352 2.07061 2.67352 2.07061 2.07067 2.07067 1.74889 1.74878 1.71457 1.94326 1.92857 1.84919 1.84920 1.92862 1.96691 1.94890 1.93024 1.84684 1.91906 1.86383 1.95331 1.94890 1.93036 1.84680 1.91906 1.86382 1.95324 1.94668 1.91621 1.92804 1.89005 1.88829 1.89328 1.94670 1.91623 1.92801 1.89007 1.88826 1.89328 2.08897 2.11490 2.07927 2.08894 2.11493 2.07927 2.10329 2.08690 2.09300 2.10329 2.08690 2.09299 2.10015 2.08132 2.10167 2.10015 2.08132 2.10168 2.09577 2.09144 2.09597 2.09576 2.09145 2.09597 2.09888 2.09075 2.09354 2.09889 2.09075 2.09354 2.08900 2.09667 2.09751 2.08900 2.09667 2.09751 -0.59251 1.45748 -2.69008 1.43210 -2.70803 -0.58936 -0.59224 -2.68975 1.45777 1.43228 -2.70777 -0.58915 -0.71049 -2.85991 1.30057 -0.71100 -2.86058 1.29999 -0.98868 1.10641 -3.08949 1.11838 -3.06971 -0.98243 -3.05372 -0.95863 1.12865 1.11831 -3.06973 -0.98246 -0.98878 1.10637 -3.08954 -3.05388 -0.95873 1.12855 1.92788 -1.20330 -2.19497 0.95704 -0.12658 3.02543 1.92764 -1.20365 -2.19513 0.95677 -0.12679 3.02511 -3.12969 0.01264 0.00171 -3.13915 3.12631 -0.02473 -0.00492 3.12722 -3.12982 0.01254 0.00168 -3.13914 3.12645 -0.02463 -0.00489 3.12721 0.00216 -3.13744 -3.14017 0.00341 0.00216 -3.13742 -3.14021 0.00340 0.00429 -3.14143 -3.12774 0.00972 0.00428 -3.14148 -3.12771 0.00972 -0.00282 -3.14123 3.13678 -0.00164 -0.00280 -3.14120 3.13677 -0.00163 -0.00039 3.13802 -3.13784 0.00057 -0.00040 3.13799 -3.13783 0.00057 0.00004 0.00001 0.00005 0.00001 0.00001 0.00000 0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 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 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00019 -0.00006 0.00019 -0.00006 0.00000 -0.00001 0.00017 0.00017 0.00016 -0.00001 0.00016 -0.00001 -0.00001 -0.00005 -0.00002 -0.00001 -0.00005 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 0.00004 -0.00002 0.00004 -0.00002 0.00004 -0.00001 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00004 -0.00002 -0.00009 -0.00004 0.00007 0.00001 0.00001 0.00006 -0.00011 0.00007 -0.00004 -0.00011 0.00012 -0.00007 0.00002 0.00007 -0.00003 -0.00012 0.00013 -0.00008 0.00002 -0.00005 -0.00008 -0.00024 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-0.00053 0.00004 -0.00014 -0.00022 -0.00212 -0.00199 -0.00195 -0.00223 -0.00211 -0.00206 -0.00218 -0.00205 -0.00201 -0.00223 -0.00211 -0.00206 -0.00211 -0.00200 -0.00195 -0.00218 -0.00206 -0.00202 -0.00133 -0.00142 -0.00111 -0.00121 -0.00114 -0.00123 -0.00137 -0.00146 -0.00116 -0.00126 -0.00119 -0.00128 0.00020 0.00000 0.00030 0.00009 -0.00012 -0.00004 -0.00021 -0.00013 0.00021 -0.00001 0.00030 0.00008 -0.00012 -0.00003 -0.00021 -0.00012 -0.00025 -0.00012 -0.00004 0.00009 -0.00025 -0.00012 -0.00003 0.00010 0.00007 0.00008 0.00000 0.00001 0.00007 0.00008 -0.00002 0.00000 0.00010 0.00007 -0.00003 -0.00006 0.00011 0.00007 -0.00002 -0.00006 -0.00002 0.00002 -0.00003 0.00001 -0.00002 0.00002 -0.00003 0.00000 3.64237 3.59587 3.64230 3.59590 3.60522 3.60523 2.90673 2.90672 2.85524 2.08114 2.85524 2.08113 2.08511 2.08741 2.09248 2.08511 2.08741 2.09248 2.67976 2.68237 2.67976 2.68237 2.66944 2.07247 2.66944 2.07247 2.66741 2.07029 2.66741 2.07029 2.67198 2.07052 2.67199 2.07052 2.67349 2.07061 2.67349 2.07061 2.07066 2.07066 1.74881 1.74872 1.71437 1.94312 1.92860 1.84925 1.84927 1.92866 1.96685 1.94898 1.93027 1.84665 1.91919 1.86371 1.95337 1.94898 1.93038 1.84660 1.91918 1.86370 1.95331 1.94660 1.91611 1.92778 1.89025 1.88834 1.89349 1.94661 1.91613 1.92776 1.89026 1.88831 1.89349 2.08894 2.11486 2.07934 2.08891 2.11489 2.07934 2.10323 2.08694 2.09301 2.10324 2.08694 2.09300 2.10012 2.08132 2.10171 2.10011 2.08132 2.10171 2.09577 2.09146 2.09595 2.09577 2.09147 2.09595 2.09887 2.09077 2.09354 2.09887 2.09077 2.09354 2.08903 2.09665 2.09750 2.08903 2.09665 2.09750 -0.59233 1.45768 -2.68990 1.43233 -2.70755 -0.58892 -0.59236 -2.68988 1.45766 1.43247 -2.70734 -0.58874 -0.71076 -2.86036 1.30004 -0.71096 -2.86071 1.29977 -0.99080 1.10442 -3.09144 1.11615 -3.07181 -0.98449 -3.05590 -0.96068 1.12664 1.11608 -3.07184 -0.98452 -0.99089 1.10437 -3.09149 -3.05606 -0.96079 1.12653 1.92656 -1.20472 -2.19608 0.95583 -0.12771 3.02419 1.92627 -1.20511 -2.19629 0.95551 -0.12798 3.02383 -3.12948 0.01264 0.00200 -3.13906 3.12620 -0.02477 -0.00513 3.12709 -3.12961 0.01253 0.00198 -3.13906 3.12634 -0.02466 -0.00510 3.12709 0.00191 -3.13756 -3.14021 0.00350 0.00190 -3.13755 -3.14024 0.00349 0.00437 -3.14135 -3.12774 0.00972 0.00435 -3.14139 -3.12773 0.00972 -0.00272 -3.14116 3.13675 -0.00170 -0.00269 -3.14113 3.13675 -0.00169 -0.00041 3.13803 -3.13787 0.00057 -0.00042 3.13802 -3.13786 0.00058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000009 0.006323 0.001530 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.048981e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 4 5 4 6 5 6 7 8 9 21 10 22 23 24 25 26 27 28 11 13 12 14 15 29 16 30 17 31 18 32 19 33 20 34 19 35 20 36 37 38 1.9273 1.9028 1.9273 1.9028 1.9078 1.9078 1.5381 1.5381 1.5109 1.1013 1.5109 1.1013 1.1034 1.1046 1.1073 1.1034 1.1046 1.1073 1.4181 1.4195 1.4181 1.4195 1.4126 1.0967 1.4126 1.0967 1.4115 1.0956 1.4115 1.0956 1.414 1.0957 1.414 1.0957 1.4148 1.0957 1.4148 1.0957 1.0957 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 4 4 5 1 1 1 2 2 7 1 1 1 3 3 9 2 2 2 3 3 10 4 4 4 23 23 24 4 4 4 26 26 27 5 5 11 6 6 12 9 9 15 10 10 16 9 9 17 10 10 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 5 6 6 2 7 8 7 8 8 3 9 21 9 21 21 3 10 22 10 22 22 23 24 25 24 25 25 26 27 28 27 28 28 11 13 13 12 14 14 15 29 29 16 30 30 17 31 31 18 32 32 19 33 33 20 34 34 19 35 35 20 36 36 17 37 37 18 38 38 100.2038 100.1976 98.2375 111.3405 110.4988 105.9507 105.9516 110.5019 112.6958 111.664 110.5944 105.8164 109.9541 106.7894 111.9162 111.6639 110.6013 105.8136 109.9539 106.7889 111.9125 111.5367 109.7906 110.4683 108.292 108.1913 108.4769 111.5376 109.7921 110.4668 108.293 108.1895 108.4768 119.6892 121.1748 119.1334 119.6874 121.1768 119.1332 120.5094 119.5707 119.9198 120.5099 119.5706 119.9195 120.3297 119.251 120.4171 120.3295 119.2509 120.4173 120.0786 119.831 120.0903 120.0783 119.8311 120.0905 120.2572 119.7913 119.9511 120.2574 119.7913 119.9509 119.691 120.1306 120.1782 119.691 120.1305 120.1783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 5 5 5 4 4 4 6 6 6 4 4 4 6 6 6 5 5 5 1 1 1 2 2 2 8 8 8 1 1 1 2 2 2 7 7 7 1 1 3 3 21 21 2 2 3 3 22 22 5 5 13 13 5 5 11 11 6 6 14 14 6 6 12 12 9 9 29 29 10 10 30 30 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 34 13 13 35 35 14 14 36 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 4 4 4 5 5 5 4 4 4 6 6 6 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 2 7 8 3 9 21 1 7 8 3 10 22 1 9 21 2 10 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 11 13 11 13 11 13 12 14 12 14 12 14 15 29 15 29 17 31 17 31 16 30 16 30 18 32 18 32 19 33 19 33 20 34 20 34 19 35 19 35 20 36 20 36 17 37 17 37 18 38 18 38 15 37 15 37 16 38 16 -33.9485 83.5075 -154.1302 82.0533 -155.1585 -33.7679 -33.9331 -154.1116 83.5238 82.0633 -155.1438 -33.7557 -40.7079 -163.8607 74.5173 -40.7375 -163.8989 74.4841 -56.6473 63.3929 -177.0149 64.0785 -175.8813 -56.2891 -174.9655 -54.9254 64.6669 64.0743 -175.8827 -56.2906 -56.6527 63.3904 -177.0176 -174.9742 -54.9312 64.6609 110.4595 -68.9439 -125.7623 54.8343 -7.2523 173.3443 110.4458 -68.9638 -125.7715 54.8189 -7.2646 173.3258 -179.3179 0.7242 0.0977 -179.8602 179.1246 -1.4167 -0.2821 179.1767 -179.3254 0.7186 0.0963 -179.8597 179.1327 -1.4111 -0.2801 179.1761 0.1236 -179.7623 -179.9186 0.1954 0.1235 -179.7611 -179.9206 0.1947 0.2461 -179.9909 -179.2063 0.5567 0.2452 -179.9933 -179.2047 0.5568 -0.1617 -179.9795 179.724 -0.0938 -0.1605 -179.9776 179.7238 -0.0932 -0.0225 179.7952 -179.7851 0.0326 -0.0231 179.7939 -179.7842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.3768999999998 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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 0.74106 1.22731 0.97827 1.00715 1.07200 0.85936 1.80018 1.79374 1.80234 0.21098 0.21178 0.21040 0.71896 0.63834 0.74964 0.58766 0.39901 0.65374 0.74106 1.22731 0.97827 1.00715 1.07200 0.85936 1.80018 1.79372 1.80236 0.21098 0.21178 0.21040 0.71892 0.63815 0.74987 0.58758 0.39864 0.65418 0.74106 1.22731 0.97821 1.00739 1.07321 0.85166 1.79062 1.79569 1.80997 0.21242 0.21171 0.20882 0.59625 0.66189 0.85196 0.33766 0.44126 0.82592 1.17441 0.81395 0.70255 0.77162 0.81181 0.85624 0.90289 0.16367 0.15801 0.10537 1.17431 0.81389 0.69391 0.99781 0.87658 0.84120 0.92498 0.16476 0.13748 0.42443 1.17431 0.81389 0.69391 0.99781 0.87659 0.84108 0.92508 0.16477 0.13729 0.42463 1.17423 0.81424 0.72511 0.65958 0.92693 0.90675 0.88635 0.22255 0.17220 0.14686 1.17423 0.81424 0.72511 0.65958 0.92694 0.90685 0.88624 0.22256 0.17239 0.14666 1.17434 0.81395 0.75321 0.34673 0.86686 0.81405 0.92659 -0.13909 0.09533 -0.23364 1.17434 0.81395 0.75321 0.34673 0.86688 0.81397 0.92666 -0.13916 0.09575 -0.23399 1.17437 0.81401 0.75429 0.54316 0.89188 0.80639 0.92726 0.11843 0.21529 0.21269 1.17437 0.81401 0.75429 0.54316 0.89190 0.80626 0.92737 0.11841 0.21527 0.21273 1.17436 0.81399 0.75408 0.52595 0.90619 0.79595 0.92313 0.11300 0.16071 0.13030 1.17436 0.81399 0.75408 0.52595 0.90621 0.79585 0.92320 0.11297 0.16096 0.13007 1.17438 0.81412 0.75625 0.50645 0.89702 0.79858 0.92688 0.10651 0.17539 0.06339 1.17438 0.81412 0.75625 0.50645 0.89705 0.79847 0.92697 0.10647 0.17567 0.06315 1.17438 0.81411 0.75589 0.51519 0.88882 0.79988 0.93378 0.02424 0.19684 0.13465 1.17438 0.81411 0.75589 0.51519 0.88884 0.79974 0.93390 0.02421 0.19684 0.13469 1.17439 0.81413 0.75656 0.52068 0.90544 0.80202 0.91119 0.15464 0.21573 -0.01105 1.17439 0.81413 0.75656 0.52067 0.90546 0.80190 0.91129 0.15463 0.21585 -0.01116 0.50316 0.14876 0.50316 0.14876 0.51005 0.24711 0.50850 0.25236 0.50978 0.26067 0.51005 0.24711 0.50850 0.25236 0.50978 0.26067 0.51974 0.24198 0.51974 0.24198 0.51408 0.21785 0.51408 0.21785 0.51933 0.24907 0.51933 0.24907 0.51905 0.25021 0.51905 0.25021 0.51924 0.24694 0.51924 0.24694 -0.0001 0.9633 0.0007 0.9633 -129.7220 -137.4897 -130.0991 -0.0031 5.0735 -0.0048 2.7149 -5.0528 2.3378 -0.0031 5.0735 -0.0048 0.0983 -40.0355 -0.1652 -0.0165 -106.9590 -0.1110 0.0535 -37.0186 -0.0018 16.9112 -6618.3352 -2704.9427 -821.9699 -0.1953 105.1786 -0.1438 -0.6685 38.1728 -0.7065 -1600.6372 -1202.7386 -595.2897 -0.3013 -22.6662 -0.1050 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 0 300.3768999999998 AuxInfo=1/0/N:7,8,19,20,15,17,16,18,11,13,12,14,9,10,5,6,4,3,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:38SSSCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s4;s4;s5;s6;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s5;s6;s7;s7;s7;s8;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.183139 0.000000 3.152911 3.152926 0.000000 1.927314 1.927273 3.808635 0.000000 1.902813 3.154010 1.907835 2.938463 0.000000 3.153646 1.902826 1.907843 2.938308 2.884911 0.000000 2.855943 2.776584 4.833475 1.538084 3.581816 4.230454 0.000000 2.776599 2.855957 4.833747 1.538080 4.230649 3.581912 2.560654 0.000000 2.815312 4.658281 2.808919 4.262837 1.510884 4.243404 4.693759 5.489694 0.000000 4.657864 2.815437 2.808922 4.262700 4.243516 1.510883 5.489665 4.693723 5.507250 0.000000 3.812289 5.420948 3.939566 5.012564 2.533003 5.356358 5.026430 6.364575 1.418078 6.586683 0.000000 5.420198 3.812267 3.939628 5.012170 5.356259 2.532980 6.364349 5.026094 6.586358 1.418080 7.773347 0.000000 3.404464 5.601646 3.251665 5.141637 2.553035 4.774574 5.799479 6.128765 1.419461 5.941750 2.446581 6.830407 0.000000 5.601541 3.404861 3.251555 5.141812 4.774973 2.553060 6.129117 5.799664 5.942158 1.419461 6.831245 2.446580 6.493428 0.000000 4.969746 6.820895 5.073586 6.336155 3.835805 6.631915 6.316585 7.619947 2.457712 7.822699 1.412604 8.971748 2.826379 8.040924 0.000000 6.820183 4.969851 5.073600 6.335863 6.631891 3.835792 7.619898 6.316281 7.822451 2.457717 8.971898 1.412602 8.040090 2.826385 10.147151 0.000000 4.660959 6.963662 4.559473 6.435965 3.846863 6.170424 6.944543 7.421176 2.455766 7.287526 2.822706 8.167855 1.411518 7.756093 2.445918 9.333367 0.000000 6.963466 4.661382 4.559352 6.436129 6.170794 3.846880 7.421615 6.944670 7.287886 2.455765 8.168721 2.822699 7.755965 1.411521 9.334228 2.445918 8.975718 0.000000 5.322363 7.492601 5.331022 6.952965 4.351921 6.980753 7.171316 8.086959 2.841192 8.131675 2.448839 9.149274 2.450798 8.454306 1.413953 10.312894 1.414764 9.702016 0.000000 7.492134 5.322658 5.330957 6.952921 6.980930 4.351923 8.087208 7.171233 8.131727 2.841195 9.149806 2.448834 8.453788 2.450802 10.313346 1.413954 9.701547 1.414764 10.566642 0.000000 2.444553 2.803775 2.463023 2.802334 1.101287 3.140129 3.055837 4.288420 2.176630 4.412901 2.636535 5.650346 3.470152 4.736366 4.046284 6.867190 4.630856 6.135595 4.864030 7.076072 0.000000 2.803026 2.444523 2.463022 2.802017 3.139769 1.101286 4.288076 3.055902 4.412275 2.176582 5.649906 2.636442 4.735373 3.470118 6.866590 4.046183 6.134561 4.630795 7.075217 4.863944 3.621023 0.000000 3.021473 2.989852 4.588244 2.197548 3.179113 4.373682 1.103402 3.521757 4.141320 5.638095 4.234646 6.695643 5.398776 6.081752 5.526533 7.926839 6.459191 7.412937 6.517785 8.243104 2.419854 4.629806 0.000000 3.057985 3.783993 5.576644 2.176345 4.130329 5.061676 1.104646 2.770662 5.021371 6.392400 5.287540 7.174217 6.023587 7.133796 6.448469 8.474185 7.061115 8.437186 7.250824 9.040516 3.757866 4.936686 1.789649 0.000000 3.851862 2.898799 5.498091 2.186999 4.478219 4.635520 1.107306 2.859033 5.677534 5.689645 5.967687 6.510638 6.819667 6.232424 7.280952 7.658640 7.991417 7.420189 8.197169 8.064436 3.836936 4.778741 1.790668 1.794902 0.000000 2.989827 3.021574 4.588749 2.197558 4.373988 3.179375 3.521774 1.103406 5.638142 4.141310 6.695865 4.234275 6.081364 5.398918 7.926846 5.526123 7.412420 6.459205 8.242785 6.517570 4.630310 2.420162 4.371861 3.810879 3.836843 0.000000 3.784024 3.058017 5.576895 2.176360 5.061904 4.130513 2.770728 1.104645 6.392509 5.021489 7.174574 5.287425 7.133518 6.023916 8.474387 6.448415 8.436845 7.061439 9.040399 7.250983 4.937098 3.758096 3.810954 3.041746 2.621631 1.789664 0.000000 2.898791 3.851849 5.498323 2.186974 4.635575 4.478249 2.858960 1.107304 5.689488 5.677433 6.510607 5.967268 6.231910 6.819796 7.658395 7.280548 7.419524 7.991476 8.063903 8.196996 4.778853 3.836895 3.836728 2.621479 3.298229 1.790650 1.794898 0.000000 4.005152 5.125089 4.216040 4.805926 2.731327 5.417391 4.543729 6.257167 2.179157 6.626517 1.096714 7.892207 3.440484 6.762263 2.178003 9.068101 3.919420 8.102921 3.441867 9.164270 2.370819 5.831471 3.604226 4.873424 5.379575 6.723920 6.937034 6.463132 0.000000 5.124089 4.004940 4.216162 4.805278 5.417086 2.731286 6.256655 4.543146 6.625907 2.179157 7.891853 1.096714 6.761133 3.440482 9.067543 2.177998 8.101697 3.919413 9.163329 3.441862 5.831641 2.370716 6.723399 6.936368 6.462891 3.603617 4.873082 5.378901 8.079794 0.000000 3.288307 5.452649 2.986502 5.039945 2.757686 4.336681 5.957314 5.823474 2.175976 5.427217 3.436958 6.142215 1.095557 6.131486 3.921867 7.344633 2.181395 7.335861 3.445604 7.877634 3.822623 4.133763 5.733974 6.208450 6.946614 5.590534 6.860153 5.957026 4.342114 5.981555 0.000000 5.452843 3.288829 2.986319 5.040341 4.337301 2.757726 5.824019 5.957697 5.427966 2.175975 6.143414 3.436957 6.131898 1.095556 7.345887 3.921872 7.336462 2.181399 7.878621 3.445608 4.134955 3.822621 5.591131 6.860657 5.957661 5.734317 6.208925 6.946960 5.982993 4.342113 5.950183 0.000000 5.836948 7.526488 5.990255 7.052409 4.708164 7.513382 6.826617 8.384013 3.447890 8.687441 2.176186 9.891950 3.922040 8.809144 1.095673 11.047489 3.440438 10.089360 2.180189 11.140266 4.724341 7.810388 5.946030 6.922731 7.732983 8.782699 9.176097 8.403920 2.504668 10.031213 5.017503 8.033054 0.000000 7.525620 5.836982 5.990292 7.051996 7.513251 4.708142 8.383850 6.826165 8.687018 3.447895 9.891909 2.176185 8.808083 3.922045 11.047247 1.095674 10.088210 3.440439 11.139526 2.180191 7.810883 4.724228 8.782584 9.175753 8.404082 5.945451 6.922552 7.732409 10.031613 2.504663 8.031578 5.017508 11.979311 0.000000 5.366617 7.757463 5.206115 7.212983 4.725845 6.780941 7.837474 8.062633 3.446562 7.819031 3.918425 8.567634 2.174823 8.345341 3.439414 9.691248 1.095722 9.496093 2.179463 10.118977 5.599340 6.642016 7.432581 7.915375 8.894477 7.946142 9.116212 8.015498 5.015139 8.437566 2.510615 8.020062 4.347055 10.369686 0.000000 7.757424 5.367143 5.205945 7.213298 6.781437 4.725870 8.063272 7.837722 7.819599 3.446561 8.568776 3.918418 8.345434 2.174824 9.692448 3.439412 9.496373 1.095722 10.119781 2.179461 6.643197 5.599288 7.946892 9.116768 8.016354 7.432688 7.915817 8.894668 8.439068 5.015132 8.019649 2.510619 10.371220 4.347054 10.046120 0.000000 6.365048 8.586920 6.375485 8.018648 5.447658 8.055508 8.190600 9.127921 3.936940 9.178038 3.442186 10.176938 3.443685 9.472488 2.180683 11.317181 2.181924 10.688741 1.095749 11.554837 5.938874 8.134441 7.521336 8.212806 9.219400 9.284720 10.090101 9.052303 4.347296 10.184664 4.351708 8.885613 2.513322 12.130373 2.512639 11.073549 0.000000 8.586442 6.365377 6.375402 8.018629 8.055695 5.447661 9.128241 8.190515 9.178094 3.936943 10.177513 3.442182 9.471936 3.443690 11.317678 2.180683 10.688233 2.181925 11.554840 1.095749 8.135340 5.938782 9.285131 10.090281 9.052935 7.521087 8.212984 9.219218 10.185681 4.347291 8.884565 4.351712 12.131190 2.513324 11.072671 2.512637 12.522688 0.000000 0.4171295 0.1630688 0.1326918 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= 246 246 246 246 246 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14196 NPrTT= 69106 LenC2= 12084 LenP2D= 36097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.07D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 244 244 244 244 244 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1851.27384474058 -1851.38948546641 -0.115640725839 -1851.60163329325 -0.212147826834 -1851.59263853738 0.008994755871 -1851.61408638934 -0.021447851960 -1851.61780915357 -0.003722764231 -1851.61785381637 -0.000044662798 -1851.61786036629 -0.000006549920 -1851.61767929198 0.000181074304 -1851.61768747765 -0.000008185671 -1851.61768691933 0.000000558322 -1851.61768776074 -0.000000841407 -1851.61768777100 -0.000000010262 -1851.61768777283 -0.000000001825 -1851.61768777291 -0.000000000087 -1851.61768777297 -0.000000000055 -1851.61768777294 0.000000000024 -1851.61768777 17 1.846140658982e+03 -8.267700629847e+03 2.618466793169e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224546 IEndB= 224546 NGot= 402653184 MDV= 402513139 LenX= 402513139 LenY= 402445098 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. -3.46860780e-05 3.78984995e-01 2.70965409e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024558694 0.012044514 0.026707916 0.024554419 0.012093915 -0.026695121 0.000005435 -0.041848703 -0.000031522 -0.000002358 0.003833249 0.000003481 -0.002357307 0.004424559 -0.019789799 0.002354715 0.004392839 0.019798007 -0.006835213 0.016868395 -0.013668445 0.006834275 0.016849845 0.013692434 -0.006910923 -0.001152493 -0.010776295 0.006911884 -0.001166788 0.010774116 0.002113507 0.001939229 -0.003193616 -0.002112269 0.001933214 0.003197863 0.003369547 -0.000182680 0.007989293 -0.003368005 -0.000172074 -0.007989748 -0.007699026 -0.002114923 -0.007398794 0.007697279 -0.002124434 0.007397131 -0.000693278 -0.001997893 0.009206791 0.000691996 -0.001983368 -0.009210155 -0.009295370 -0.004944364 0.000601662 0.009297038 -0.004942314 -0.000609527 -0.003271774 -0.001513009 0.009027682 0.003273740 -0.001498746 -0.009025255 -0.000214566 -0.004416575 -0.000356916 -0.001742396 0.000805369 0.003692222 0.005269327 0.001408869 -0.000392547 0.000215996 -0.004420127 0.000349350 0.001741897 0.000809978 -0.003691462 -0.005269973 0.001408527 0.000395019 0.002141734 0.002222938 -0.004273906 -0.002141930 0.002216718 0.004277068 0.002653047 0.000569129 0.000268219 -0.002653506 0.000569389 -0.000267463 -0.003101616 -0.000820480 -0.003591214 0.003101684 -0.000825116 0.003589719 -0.001052531 -0.001554557 0.004133207 0.001052863 -0.001548727 -0.004135853 -0.004353473 -0.002582640 0.000702028 0.004353826 -0.002580663 -0.000705569 0.041848703 0.008505799 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1851.64282671532 -1851.64287807210 -0.000051356782 -1851.64287806643 0.000000005670 -1851.64287846502 -0.000000398595 -1851.64287854989 -0.000000084869 -1851.64287856115 -0.000000011256 -1851.64287856128 -0.000000000136 -1851.64287856136 -0.000000000083 -1851.64287856137 -0.000000000010 -1851.64287856 9 1.844766425609e+03 -8.163153342439e+03 2.567071121526e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224546 IEndB= 224546 NGot= 402653184 MDV= 402513139 LenX= 402513139 LenY= 402445098 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 -88.084156 -88.084148 -88.079314 -9.977842 -9.962111 -9.962104 -9.926164 -9.926160 -9.912036 -9.912034 -9.910894 -9.910892 -9.910530 -9.910528 -9.909621 -9.909619 -9.908153 -9.908149 -9.902108 -9.902091 -7.684902 -7.684894 -7.679934 -5.708174 -5.708166 -5.703840 -5.703833 -5.703340 -5.699056 -5.693940 -5.693932 -5.688694 -0.795113 -0.785586 -0.770659 -0.734809 -0.722661 -0.678802 -0.678485 -0.670723 -0.658850 -0.636347 -0.634453 -0.592863 -0.568786 -0.551633 -0.549893 -0.524038 -0.516587 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15.961739 15.957152 15.957395 15.955100 15.955485 15.954811 15.954920 15.955779 15.955961 15.956268 15.956268 15.955807 15.955937 15.954511 15.954887 15.955371 15.957202 18.393092 18.393104 18.393230 17.453238 17.453274 17.460205 17.460196 17.453270 17.460036 17.473112 17.473125 17.473740 1.531548 1.490043 1.542894 1.568931 1.628191 1.611093 1.607510 1.725829 1.993931 1.362400 2.140709 1.865132 1.690033 1.430610 1.465018 1.483359 1.560485 1.498284 1.025578 1.307023 1.189023 1.250611 1.265765 1.356962 1.288895 1.371409 1.199756 1.257269 1.188606 1.201606 1.256838 1.326331 1.040231 1.280165 1.397710 1.327570 1.170601 1.373353 1.174717 1.414703 1.399522 1.477812 1.477398 1.758807 1.834887 1.147033 1.142004 1.302129 1.305881 1.906874 1.893507 1.994235 1.587158 1.654813 1.497019 1.431314 1.893135 1.963556 1.942639 2.545717 2.047275 1.982218 1.175663 1.199398 1.250668 1.261721 1.633280 1.667719 1.118366 1.138996 1.117099 1.133915 1.264120 1.174536 1.241372 0.986781 1.177691 1.356231 1.343214 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2.731641 2.809434 2.740202 2.819417 2.900152 2.907171 13.910504 13.849625 13.902119 13.873960 13.838022 13.837825 13.879966 13.868805 13.869339 29.728411 29.728269 29.750784 57.407954 57.406498 57.413262 57.410796 57.410474 57.405981 57.405986 57.396289 57.400256 57.377828 57.398973 57.389113 57.389073 57.394405 57.394610 57.380487 57.380753 495.184364 495.272971 495.298004 1.844766425609D+03 PT4014.900S Sun Mar 4 10:02:45 2018 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 S S S C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.338071 0.338071 0.376995 -0.460521 -1.049351 -1.049352 -0.634804 -0.634806 0.581658 0.581656 -0.457771 -0.457772 -0.297655 -0.297651 -0.218973 -0.218973 -0.237783 -0.237784 -0.243732 -0.243732 0.348079 0.348081 0.242841 0.239141 0.229543 0.242841 0.239141 0.229544 0.238283 0.238283 0.268063 0.268061 0.231600 0.231600 0.230738 0.230738 0.233815 0.233815 0.00000 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239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 -88.08416 -88.08415 -88.07931 -9.97784 -9.96211 -9.96210 -9.92616 -9.92616 -9.91204 -9.91203 -9.91089 -9.91089 -9.91053 -9.91053 -9.90962 -9.90962 -9.90815 -9.90815 -9.90211 -9.90209 -7.68490 -7.68489 -7.67993 -5.70817 -5.70817 -5.70384 -5.70383 -5.70334 -5.69906 -5.69394 -5.69393 -5.68869 -0.79511 -0.78559 -0.77066 -0.73481 -0.72266 -0.67880 -0.67849 -0.67072 -0.65885 -0.63635 -0.63445 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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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74109 1.22726 0.97896 1.00714 1.07387 0.88324 1.80174 1.79312 1.79901 0.21096 0.21215 0.21144 0.73502 0.62592 0.69925 0.68010 0.44702 0.61947 0.74109 1.22726 0.97896 1.00714 1.07387 0.88323 1.80174 1.79310 1.79903 0.21096 0.21215 0.21144 0.73496 0.62574 0.69949 0.67996 0.44667 0.61991 0.74110 1.22726 0.97885 1.00749 1.07649 0.87713 1.78829 1.79401 1.81146 0.21292 0.21222 0.20911 0.56323 0.63573 0.86393 0.34497 0.46403 0.91050 1.17464 0.81396 0.70695 0.78162 0.78923 0.82024 0.85601 0.18694 0.15795 0.10606 1.17447 0.81391 0.69644 0.99740 0.85019 0.81323 0.90148 0.16366 0.17584 0.33643 1.17447 0.81391 0.69644 0.99740 0.85021 0.81300 0.90168 0.16374 0.17560 0.33665 1.17427 0.81427 0.72588 0.67244 0.91321 0.89832 0.88982 0.19656 0.16987 0.16084 1.17427 0.81427 0.72589 0.67244 0.91323 0.89843 0.88968 0.19658 0.17006 0.16063 1.17439 0.81398 0.75307 0.38208 0.86632 0.81827 0.90065 -0.16686 0.05652 -0.16768 1.17439 0.81398 0.75307 0.38209 0.86631 0.81812 0.90081 -0.16689 0.05709 -0.16823 1.17441 0.81403 0.75403 0.55512 0.89348 0.81371 0.89967 0.10367 0.22457 0.20107 1.17441 0.81403 0.75403 0.55512 0.89348 0.81351 0.89987 0.10371 0.22456 0.20103 1.17440 0.81401 0.75354 0.55283 0.91063 0.80027 0.89715 0.11236 0.15838 0.15969 1.17440 0.81401 0.75354 0.55284 0.91060 0.80010 0.89735 0.11228 0.15863 0.15954 1.17442 0.81415 0.75622 0.51703 0.90005 0.80287 0.90064 0.09591 0.15459 0.09981 1.17442 0.81415 0.75622 0.51702 0.90003 0.80269 0.90083 0.09585 0.15489 0.09958 1.17442 0.81414 0.75627 0.52229 0.89105 0.80892 0.90346 0.00801 0.21179 0.13536 1.17442 0.81414 0.75627 0.52229 0.89104 0.80871 0.90367 0.00807 0.21185 0.13525 1.17443 0.81417 0.75654 0.53225 0.91099 0.80547 0.88278 0.14647 0.19516 0.01928 1.17443 0.81417 0.75653 0.53225 0.91099 0.80529 0.88295 0.14651 0.19541 0.01899 0.50761 0.14975 0.50760 0.14973 0.50888 0.25326 0.50716 0.25983 0.50694 0.26826 0.50888 0.25326 0.50716 0.25982 0.50694 0.26826 0.51601 0.25222 0.51601 0.25222 0.51264 0.22553 0.51264 0.22553 0.51583 0.25601 0.51583 0.25601 0.51569 0.25656 0.51569 0.25656 0.51568 0.25406 0.51568 0.25407 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 S S S C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.253238 0.253281 0.281286 -0.393601 -0.923036 -0.923092 -0.615470 -0.615475 0.569265 0.569270 -0.433760 -0.433745 -0.333242 -0.333277 -0.215674 -0.215678 -0.225708 -0.225702 -0.237525 -0.237525 0.342644 0.342664 0.237859 0.233011 0.224800 0.237860 0.233017 0.224798 0.231770 0.231765 0.261829 0.261824 0.228161 0.228161 0.227746 0.227746 0.230257 0.230257 0.00000 -2.26087741e-04 4.49617953e-01 6.49912418e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0006 1.1428 0.0017 1.1428 -125.4256 -135.6822 -134.2724 -0.0066 6.4103 -0.0013 6.3678 -3.8888 -2.4790 -0.0066 6.4103 -0.0013 0.0605 -28.3443 -0.1046 -0.0345 -99.0334 -0.0893 0.0697 -31.7592 0.0211 29.2505 -7021.0835 -2706.0043 -835.1315 -0.3109 155.4006 -0.0959 -0.6609 17.1542 -0.6637 -1712.3799 -1325.7631 -591.2610 -0.3024 -63.5898 -0.1654 0 -1851.6428786 5.912E-9 1.664E-5 4.7343285,-2.891239,-1.8430896,-0.0048912,4.7659354,-0.0009643 C01[X(C17H18S3)] -0.0002261 0.449618 0.0006499 @ -0.000021530 -0.000010050 0.000025912 0.000019901 -0.000016872 -0.000025616 0.000007400 -0.000006977 0.000005159 -0.000003828 0.000034157 -0.000001840 -0.000035028 -0.000019793 0.000015185 0.000041036 -0.000027530 -0.000018351 -0.000065622 0.000054202 -0.000022782 0.000060520 0.000050074 0.000028791 -0.000017134 0.000006050 -0.000005190 0.000014923 0.000004462 0.000003672 0.000017154 0.000001582 -0.000010901 -0.000016780 0.000001983 0.000011858 0.000014970 -0.000008341 -0.000005071 -0.000015106 -0.000008959 0.000006388 -0.000004668 0.000004257 0.000011004 0.000004575 0.000005232 -0.000011346 -0.000008906 0.000000522 -0.000002780 0.000009378 -0.000000378 0.000002564 0.000013757 0.000001448 -0.000004545 -0.000014067 0.000001386 0.000002857 0.000023342 0.000008239 -0.000001792 -0.000025854 0.000007311 0.000000857 0.000024399 -0.000003713 -0.000004298 0.000004031 -0.000027003 0.000003921 0.000008080 -0.000007684 0.000017741 -0.000023050 -0.000004523 0.000002644 -0.000004288 -0.000028664 -0.000003614 -0.000008611 -0.000005554 -0.000017404 -0.000002928 -0.000004711 0.000005610 0.000002940 -0.000004931 -0.000005753 -0.000001515 -0.000000056 -0.000003751 0.000002137 0.000001128 0.000002224 0.000000434 -0.000001931 0.000001382 -0.000000448 -0.000001891 -0.000001668 -0.000001741 0.000001911 -0.000004563 0.000001986 0.000002379 0.000004073 0.000002411 0.000001395 -0.000002918 -0.000002269 0.000001843 0.000002346 300.3768999999998 AuxInfo=1/0/N:7,8,19,20,15,17,16,18,11,13,12,14,9,10,5,6,4,3,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:38SSSCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s4;s4;s5;s6;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s5;s6;s7;s7;s7;s8;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000266130 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H18S3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 300.3768999999998 0 1 AuxInfo=1/0/N:7,8,19,20,15,17,16,18,11,13,12,14,9,10,5,6,4,3,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:38SSSCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s4;s4;s5;s6;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s5;s6;s7;s7;s7;s8;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31618.inp" -scrdir="/scratch/" chk=000266130-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000266130 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 32 32 32 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000064 0.000017 0.009511 0.003418 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.679061e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1899.6729624010 260 588 260 84 84 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 38 38 38 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 0 300.3768999999998 AuxInfo=1/0/N:7,8,19,20,15,17,16,18,11,13,12,14,9,10,5,6,4,3,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:38SSSCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s4;s4;s5;s6;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s5;s6;s7;s7;s7;s8;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.183139 0.000000 3.152911 3.152925 0.000000 1.927314 1.927274 3.808635 0.000000 1.902814 3.154009 1.907835 2.938463 0.000000 3.153646 1.902825 1.907843 2.938308 2.884911 0.000000 2.855943 2.776585 4.833475 1.538084 3.581817 4.230454 0.000000 2.776599 2.855958 4.833747 1.538080 4.230649 3.581912 2.560653 0.000000 2.815312 4.658282 2.808919 4.262838 1.510884 4.243404 4.693759 5.489694 0.000000 4.657865 2.815437 2.808922 4.262701 4.243516 1.510883 5.489666 4.693723 5.507251 0.000000 3.812288 5.420948 3.939566 5.012564 2.533003 5.356359 5.026430 6.364575 1.418078 6.586683 0.000000 5.420198 3.812266 3.939628 5.012170 5.356259 2.532980 6.364349 5.026094 6.586358 1.418079 7.773347 0.000000 3.404464 5.601646 3.251665 5.141637 2.553035 4.774574 5.799479 6.128766 1.419461 5.941750 2.446582 6.830407 0.000000 5.601540 3.404861 3.251554 5.141811 4.774973 2.553059 6.129116 5.799664 5.942158 1.419460 6.831245 2.446580 6.493428 0.000000 4.969746 6.820895 5.073586 6.336155 3.835805 6.631915 6.316585 7.619947 2.457711 7.822699 1.412604 8.971748 2.826379 8.040923 0.000000 6.820183 4.969850 5.073600 6.335863 6.631890 3.835791 7.619897 6.316281 7.822451 2.457716 8.971898 1.412601 8.040090 2.826384 10.147150 0.000000 4.660958 6.963662 4.559473 6.435965 3.846863 6.170424 6.944542 7.421176 2.455765 7.287526 2.822706 8.167855 1.411518 7.756093 2.445918 9.333366 0.000000 6.963467 4.661382 4.559352 6.436129 6.170793 3.846880 7.421616 6.944670 7.287886 2.455765 8.168721 2.822700 7.755965 1.411521 9.334228 2.445917 8.975718 0.000000 5.322363 7.492601 5.331022 6.952964 4.351921 6.980753 7.171316 8.086959 2.841191 8.131675 2.448839 9.149274 2.450798 8.454306 1.413953 10.312893 1.414764 9.702017 0.000000 7.492134 5.322658 5.330957 6.952920 6.980929 4.351923 8.087208 7.171233 8.131727 2.841194 9.149805 2.448834 8.453788 2.450802 10.313345 1.413953 9.701546 1.414764 10.566642 0.000000 2.444553 2.803775 2.463023 2.802334 1.101288 3.140130 3.055837 4.288420 2.176631 4.412901 2.636535 5.650347 3.470152 4.736366 4.046284 6.867189 4.630856 6.135595 4.864030 7.076071 0.000000 2.803026 2.444523 2.463021 2.802017 3.139768 1.101286 4.288076 3.055902 4.412274 2.176582 5.649905 2.636442 4.735372 3.470118 6.866589 4.046183 6.134560 4.630796 7.075217 4.863943 3.621023 0.000000 3.021473 2.989853 4.588245 2.197549 3.179114 4.373682 1.103402 3.521757 4.141320 5.638095 4.234646 6.695643 5.398777 6.081752 5.526533 7.926839 6.459191 7.412937 6.517785 8.243104 2.419854 4.629807 0.000000 3.057985 3.783993 5.576643 2.176345 4.130329 5.061676 1.104645 2.770662 5.021371 6.392400 5.287539 7.174217 6.023587 7.133795 6.448468 8.474184 7.061114 8.437186 7.250824 9.040515 3.757865 4.936686 1.789648 0.000000 3.851861 2.898799 5.498091 2.186999 4.478219 4.635520 1.107306 2.859033 5.677534 5.689645 5.967687 6.510638 6.819667 6.232424 7.280953 7.658640 7.991416 7.420189 8.197168 8.064436 3.836936 4.778741 1.790668 1.794902 0.000000 2.989827 3.021574 4.588749 2.197558 4.373988 3.179376 3.521773 1.103406 5.638142 4.141311 6.695865 4.234275 6.081364 5.398918 7.926846 5.526124 7.412420 6.459206 8.242785 6.517570 4.630310 2.420162 4.371861 3.810879 3.836843 0.000000 3.784024 3.058018 5.576895 2.176360 5.061904 4.130514 2.770728 1.104644 6.392509 5.021490 7.174574 5.287425 7.133518 6.023916 8.474386 6.448416 8.436844 7.061440 9.040398 7.250984 4.937098 3.758096 3.810954 3.041745 2.621631 1.789663 0.000000 2.898791 3.851849 5.498323 2.186974 4.635575 4.478249 2.858960 1.107304 5.689488 5.677434 6.510607 5.967268 6.231911 6.819796 7.658395 7.280548 7.419524 7.991477 8.063903 8.196996 4.778853 3.836896 3.836728 2.621480 3.298230 1.790650 1.794898 0.000000 4.005151 5.125090 4.216040 4.805926 2.731327 5.417391 4.543729 6.257168 2.179158 6.626517 1.096714 7.892207 3.440485 6.762263 2.178003 9.068101 3.919421 8.102921 3.441867 9.164270 2.370819 5.831471 3.604226 4.873423 5.379575 6.723920 6.937034 6.463132 0.000000 5.124090 4.004940 4.216162 4.805278 5.417086 2.731286 6.256655 4.543146 6.625907 2.179157 7.891853 1.096714 6.761133 3.440482 9.067543 2.177998 8.101696 3.919414 9.163329 3.441862 5.831641 2.370717 6.723399 6.936368 6.462891 3.603618 4.873083 5.378902 8.079794 0.000000 3.288308 5.452649 2.986502 5.039946 2.757686 4.336681 5.957314 5.823474 2.175975 5.427217 3.436957 6.142216 1.095556 6.131486 3.921866 7.344633 2.181394 7.335862 3.445603 7.877634 3.822623 4.133763 5.733974 6.208450 6.946614 5.590535 6.860153 5.957026 4.342114 5.981555 0.000000 5.452843 3.288828 2.986318 5.040341 4.337300 2.757726 5.824019 5.957696 5.427966 2.175975 6.143414 3.436957 6.131898 1.095557 7.345887 3.921871 7.336461 2.181399 7.878621 3.445608 4.134954 3.822621 5.591131 6.860656 5.957660 5.734317 6.208925 6.946960 5.982992 4.342113 5.950182 0.000000 5.836948 7.526488 5.990256 7.052409 4.708164 7.513383 6.826617 8.384013 3.447890 8.687441 2.176186 9.891951 3.922040 8.809144 1.095674 11.047488 3.440438 10.089360 2.180189 11.140265 4.724341 7.810388 5.946030 6.922731 7.732983 8.782699 9.176097 8.403920 2.504668 10.031213 5.017502 8.033054 0.000000 7.525621 5.836982 5.990292 7.051996 7.513250 4.708142 8.383850 6.826166 8.687018 3.447894 9.891909 2.176185 8.808082 3.922045 11.047247 1.095674 10.088209 3.440439 11.139525 2.180191 7.810883 4.724228 8.782585 9.175753 8.404083 5.945452 6.922553 7.732409 10.031613 2.504663 8.031579 5.017508 11.979310 0.000000 5.366617 7.757463 5.206115 7.212982 4.725845 6.780941 7.837474 8.062633 3.446562 7.819032 3.918425 8.567635 2.174823 8.345341 3.439413 9.691248 1.095722 9.496093 2.179463 10.118977 5.599340 6.642016 7.432582 7.915374 8.894477 7.946142 9.116211 8.015498 5.015139 8.437566 2.510615 8.020062 4.347054 10.369685 0.000000 7.757423 5.367142 5.205944 7.213298 6.781436 4.725869 8.063271 7.837722 7.819599 3.446561 8.568776 3.918418 8.345434 2.174824 9.692448 3.439412 9.496373 1.095721 10.119781 2.179461 6.643196 5.599288 7.946892 9.116767 8.016354 7.432688 7.915817 8.894668 8.439068 5.015132 8.019649 2.510619 10.371220 4.347054 10.046120 0.000000 6.365048 8.586919 6.375485 8.018647 5.447658 8.055508 8.190600 9.127921 3.936939 9.178038 3.442186 10.176938 3.443685 9.472488 2.180683 11.317181 2.181924 10.688741 1.095749 11.554836 5.938874 8.134441 7.521336 8.212805 9.219399 9.284721 10.090101 9.052303 4.347296 10.184664 4.351707 8.885612 2.513321 12.130372 2.512638 11.073548 0.000000 8.586441 6.365376 6.375402 8.018628 8.055694 5.447660 9.128241 8.190515 9.178094 3.936942 10.177513 3.442181 9.471935 3.443689 11.317677 2.180682 10.688232 2.181924 11.554840 1.095749 8.135339 5.938782 9.285131 10.090280 9.052934 7.521086 8.212984 9.219217 10.185680 4.347290 8.884565 4.351712 12.131189 2.513323 11.072670 2.512637 12.522688 0.000000 C17H18S3 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 0 300.3768999999998 AuxInfo=1/0/N:7,8,19,20,15,17,16,18,11,13,12,14,9,10,5,6,4,3,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:38SSSCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s4;s4;s5;s6;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s5;s6;s7;s7;s7;s8;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4171296 0.1630688 0.1326918 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= 14196 NPrTT= 69106 LenC2= 12084 LenP2D= 36097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.07D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 244 244 244 244 244 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1851.31903614182 -1851.41864154676 -0.099605404940 -1851.62366175734 -0.205020210585 -1851.61918874126 0.004473016078 -1851.63742304501 -0.018234303751 -1851.64292502404 -0.005501979028 -1851.64298584353 -0.000060819482 -1851.64299686688 -0.000011023351 -1851.64287232761 0.000124539261 -1851.64287808330 -0.000005755681 -1851.64287737241 0.000000710887 -1851.64287828897 -0.000000916557 -1851.64287829936 -0.000000010390 -1851.64287830027 -0.000000000917 -1851.64287830041 -0.000000000136 -1851.64287830034 0.000000000068 -1851.64287830 16 1.844766431145e+03 -8.163153464139e+03 2.567071192293e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224974 IEndB= 224974 NGot= 402653184 MDV= 402512711 LenX= 402512711 LenY= 402444670 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652540 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 5.22D+02 1.03D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 9.28D+01 1.82D+00. 114 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 4.37D-01 8.22D-02. 114 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 2.00D-04 1.33D-03. 84 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 3.54D-08 1.49D-05. 9 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 4.55D-12 1.46D-07. 3 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 2.23D-15 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 552 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.877 -0.003 219.011 8.872 -0.002 186.612 523.211 -0.007 400.871 15.497 -0.002 406.203 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4485.600S Sun Mar 4 10:21:44 2018 -88.08416 -88.08415 -88.07931 -9.97784 -9.96211 -9.96210 -9.92616 -9.92616 -9.91204 -9.91203 -9.91089 -9.91089 -9.91053 -9.91053 -9.90962 -9.90962 -9.90815 -9.90815 -9.90211 -9.90209 -7.68490 -7.68489 -7.67993 -5.70817 -5.70817 -5.70384 -5.70383 -5.70334 -5.69906 -5.69394 -5.69393 -5.68869 -0.79511 -0.78559 -0.77066 -0.73481 -0.72266 -0.67880 -0.67849 -0.67072 -0.65885 -0.63635 -0.63445 -0.59286 -0.56879 -0.55163 -0.54989 -0.52404 -0.51659 -0.48081 -0.46235 -0.45842 -0.43353 -0.42433 -0.41979 -0.40787 -0.40478 -0.39915 -0.39130 -0.38064 -0.37757 -0.37639 -0.37253 -0.36066 -0.35740 -0.34157 -0.33891 -0.32657 -0.32348 -0.31840 -0.31537 -0.30646 -0.30256 -0.30046 -0.30033 -0.28918 -0.26838 -0.23008 -0.22962 -0.22766 -0.22351 -0.20361 -0.19682 -0.18744 -0.05861 -0.04982 -0.04631 -0.04537 -0.02641 -0.02279 0.01550 0.02293 0.04000 0.04762 0.07626 0.09470 0.09602 0.10202 0.10536 0.10787 0.11142 0.12019 0.12710 0.12925 0.13647 0.13719 0.14157 0.15113 0.15362 0.15538 0.16175 0.16782 0.17221 0.17334 0.18619 0.18936 0.20651 0.21334 0.21341 0.21631 0.23265 0.23814 0.25442 0.25642 0.26598 0.26738 0.27086 0.27753 0.27985 0.28441 0.28879 0.30594 0.31142 0.31322 0.32254 0.32371 0.33054 0.33264 0.33922 0.34500 0.35037 0.35426 0.35515 0.35755 0.36399 0.36711 0.36772 0.37856 0.38853 0.39572 0.39645 0.39730 0.40355 0.40690 0.41518 0.41996 0.42260 0.42942 0.43480 0.44224 0.45243 0.46162 0.47340 0.47648 0.48487 0.49041 0.49260 0.51521 0.55919 0.55951 0.56556 0.57719 0.58389 0.59384 0.59928 0.60633 0.61845 0.61907 0.63188 0.64952 0.65333 0.65543 0.66428 0.68206 0.69703 0.70456 0.71990 0.74410 0.76264 0.78679 0.80282 0.84159 0.84641 0.86298 0.90441 0.90536 0.91017 0.91528 0.91651 0.95228 0.96010 0.96717 0.98141 0.99196 1.02419 1.03644 1.04504 1.04949 1.05349 1.07568 1.08819 1.10497 1.10734 1.12290 1.13694 1.13855 1.16571 1.18288 1.20857 1.21395 1.24529 1.27810 1.30691 1.31570 1.31906 1.35363 1.48561 1.49096 5.16330 5.16471 5.17326 5.17890 5.18103 5.18733 5.26534 5.28463 5.32445 7.40772 7.48500 7.50160 22.30541 22.33660 22.47831 22.51661 22.52318 22.54996 22.55100 22.60887 22.61598 22.62746 22.63230 22.66202 22.66260 22.68296 22.68632 22.77198 22.77301 191.64869 191.72612 191.75008 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 S S S C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.253241 0.253282 0.281286 -0.393601 -0.923037 -0.923094 -0.615472 -0.615476 0.569261 0.569269 -0.433760 -0.433745 -0.333240 -0.333276 -0.215673 -0.215677 -0.225708 -0.225703 -0.237526 -0.237525 0.342644 0.342664 0.237859 0.233012 0.224801 0.237860 0.233018 0.224799 0.231770 0.231765 0.261830 0.261823 0.228161 0.228160 0.227746 0.227746 0.230258 0.230257 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 S S S C C C C C C C C C C C C C C C C C 0.253241 0.253282 0.281286 -0.393601 -0.580393 -0.580430 0.080199 0.080201 0.569261 0.569269 -0.201990 -0.201980 -0.071410 -0.071453 0.012487 0.012483 0.002037 0.002044 -0.007268 -0.007268 0.00000 -1.88548091e-04 4.49621247e-01 3.38173425e-04 3.19876889e+02 -3.04421760e-03 2.19011320e+02 8.87150553e+00 -1.82508474e-03 1.86612416e+02 -17.0992 -5.7016 0.0008 0.0013 0.0017 0.8095 28.2749 30.0155 39.0698 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.1850 30.0106 38.8026 48.8471 58.7582 63.2544 86.2052 163.2069 179.7786 208.4522 222.2012 227.5415 228.9310 237.5520 248.2851 266.9005 267.3448 322.8426 361.6297 362.9657 372.1056 380.3415 403.1521 403.2528 479.2352 492.6293 505.4580 572.5132 589.4148 590.7381 611.4298 612.1614 650.2184 677.0047 684.7865 685.9671 700.1925 701.8314 782.8813 791.5164 817.0085 832.9315 850.3571 850.4121 895.0651 927.1565 927.6634 938.3954 976.4784 976.5013 989.2178 989.3351 996.2619 996.7170 996.8470 1026.0753 1026.4388 1078.0040 1078.9090 1107.9535 1153.1454 1159.7020 1169.2886 1173.1460 1174.3107 1177.4362 1186.1204 1186.7575 1204.3887 1204.4354 1228.0986 1238.5018 1324.1792 1324.6865 1380.2069 1383.6491 1383.7504 1396.6733 1438.5918 1438.9784 1448.9016 1449.6521 1464.3514 1467.5252 1480.1854 1480.3397 1591.7609 1591.7882 1610.3987 1610.4038 2974.6932 2978.2287 3058.8331 3059.9823 3069.1685 3074.6256 3092.2806 3095.6947 3121.8301 3121.8325 3129.2350 3129.2680 3140.9067 3140.9229 3151.6170 3151.6277 3166.1229 3166.2300 4.0431 3.8475 4.8877 5.3475 5.4150 5.6859 5.6805 5.5764 6.3498 4.0242 6.0612 2.6903 1.2241 2.9030 4.7736 4.2416 1.2509 4.5231 3.8367 3.9996 11.8155 6.2576 2.8016 2.7990 3.7639 4.0850 4.5156 5.5161 4.9004 6.2941 6.3012 6.4814 4.7391 6.0049 6.0508 5.9605 1.6767 1.5446 2.0023 2.2147 4.9296 4.6099 1.2489 1.2494 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