Gaussian 09 GINC-KIMIK2073 CBGUSER 000025834 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 243.15466099999986 0 1 AuxInfo=1/0/N:15,16,10,11,14,12,13,8,9,6,7,5,3,4,2,1/E:(1,2)(3,4)(6,7)(8,9)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.1,15.4/rA:33SP4OOO1CC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s7;s7;s3;s4;s8;s9;s12s13;s10;s11;s6;s6;s10;s10;s11;s11;s8;s9;s12;s13;s15;s15;s15;s16;s16;s16;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18621.inp" -scrdir="/scratch/" chk=000025834.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000025834 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 32 31 16 16 16 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 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 4 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 15 16 16 16 2 6 3 4 5 10 11 7 17 18 8 9 12 23 13 24 15 19 20 16 21 22 14 25 14 26 33 27 28 29 30 31 32 2.1015 1.8038 1.6262 1.6257 1.5069 1.4174 1.4171 1.5039 1.096 1.096 1.3887 1.3888 1.3948 1.0865 1.3949 1.0865 1.5139 1.0944 1.0939 1.5137 1.0936 1.0938 1.3948 1.0861 1.3948 1.0861 1.086 1.0935 1.0951 1.095 1.0936 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 1 1 1 7 7 17 6 6 8 7 7 12 7 7 13 3 3 3 15 15 19 4 4 4 16 16 21 8 8 14 9 9 14 12 12 13 10 10 10 27 27 28 11 11 11 30 30 31 1 2 2 2 2 2 2 3 4 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 6 3 4 5 4 5 5 10 11 7 17 18 17 18 18 8 9 9 12 23 23 13 24 24 15 19 20 19 20 20 16 21 22 21 22 22 14 25 25 14 26 26 13 33 33 27 28 29 28 29 29 30 31 32 31 32 32 105.2539 109.1651 110.7015 110.18 102.803 112.1724 111.6034 118.785 120.0627 112.1667 108.9772 108.9156 110.1605 110.1896 106.244 119.555 119.5624 120.8826 119.5525 121.0603 119.3872 119.5544 121.0695 119.3761 109.0112 109.1306 109.925 110.0953 109.9925 108.6729 109.0107 109.6202 109.8445 109.5435 110.1015 108.7085 120.0148 119.9971 119.9881 120.0086 119.9991 119.9923 119.9871 120.007 120.0059 110.9445 110.5824 110.6289 108.8408 108.8385 106.8927 110.9467 110.5806 110.6217 108.8343 108.8377 106.9073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 1 1 17 17 18 18 6 6 9 9 6 6 8 8 7 7 23 23 7 7 24 24 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 8 8 25 25 9 9 26 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 2 2 2 6 6 6 3 3 3 4 4 4 10 10 10 11 11 11 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 3 4 5 7 17 18 10 10 10 11 11 11 15 19 20 16 21 22 8 9 8 9 8 9 12 23 12 23 13 24 13 24 14 25 14 25 14 26 14 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 13 33 13 33 12 33 12 33 176.4004 63.9344 -59.9986 -179.9974 57.7503 -57.7512 -177.5897 -60.0241 59.9976 56.8881 -59.5849 -179.9991 -179.9994 -59.7235 59.3674 179.9997 -60.1027 59.2824 89.9965 -89.9927 -148.4266 31.5842 -31.5223 148.4885 179.9988 -0.0526 -0.0121 179.9364 179.9963 0.0486 0.0072 -179.9405 0.0094 179.9831 -179.94 0.0337 0.0003 -179.9817 179.9489 -0.0331 179.709 -59.4206 58.8103 60.0291 -179.1005 -60.8696 -59.6992 61.1712 179.4021 179.8147 -59.3229 58.9203 59.8697 -179.2679 -61.0246 -59.6257 61.2367 179.48 -0.002 179.9894 -179.9757 0.0157 -0.0029 -179.9943 179.9792 -0.0123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 198 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 33 33 33 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= 9591 NPrTT= 46745 LenC2= 8242 LenP2D= 25029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.03D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00415 0.00548 0.00587 0.00615 0.01268 0.01500 0.01669 0.02125 0.02157 0.02160 0.02166 0.02180 0.02211 0.02239 0.02286 0.02470 0.02538 0.05630 0.05677 0.05697 0.05719 0.05731 0.05766 0.05829 0.05833 0.06603 0.07544 0.10558 0.11225 0.11418 0.11563 0.12010 0.13466 0.13514 0.13572 0.14528 0.15604 0.15979 0.15993 0.15996 0.16002 0.16003 0.16005 0.16009 0.16034 0.16045 0.16164 0.16339 0.18062 0.19193 0.21252 0.21988 0.22012 0.22095 0.22526 0.23704 0.24907 0.25315 0.25334 0.26234 0.30985 0.31369 0.32384 0.34232 0.34235 0.34239 0.34273 0.34291 0.34352 0.34371 0.34383 0.34411 0.34443 0.34806 0.35066 0.35228 0.35252 0.35268 0.35324 0.35654 0.42232 0.42322 0.42779 0.42915 0.44348 0.46061 0.46368 0.46607 0.46842 0.47682 0.49700 0.74842 RFO step: Lambda=-5.73384121D-08. 1 2 3 0.00215355 0.00000225 0.00000000 0.00000104 0.00000006 0.00000006 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 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 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 4.32082 3.67769 3.28050 3.28301 3.00794 2.83383 2.82140 2.84542 2.08194 2.08199 2.68176 2.68452 2.66931 2.07368 2.66793 2.07247 2.88155 2.08885 2.09236 2.88357 2.09326 2.09127 2.67266 2.07088 2.67434 2.07092 2.07105 2.08998 2.08476 2.08406 2.08989 2.08440 2.08420 1.67731 1.73025 1.88763 2.03895 1.81946 2.04698 1.91938 2.05756 2.08208 1.97346 1.84680 1.78577 1.96069 1.97124 1.91440 2.10431 2.09883 2.07996 2.10391 2.08801 2.09126 2.09807 2.07771 2.10736 1.84576 1.89665 1.90633 1.95693 1.95357 1.90271 1.85095 1.89991 1.90401 1.94983 1.95374 1.90375 2.09457 2.09352 2.09509 2.10004 2.08943 2.09371 2.08983 2.09585 2.09751 1.91566 1.93511 1.92939 1.89405 1.89480 1.89394 1.91498 1.93402 1.93165 1.89443 1.89489 1.89298 -2.46206 1.92981 -0.24579 1.69676 -0.45642 -2.46091 2.81742 -1.51982 0.60662 0.81176 -1.01756 3.05696 -3.12043 -1.01635 1.05750 -3.12711 -1.02677 1.04890 1.58971 -1.56573 -2.60454 0.52320 -0.42790 2.69984 3.13038 -0.01213 0.00249 -3.14002 -3.12907 0.02292 -0.00114 -3.13233 -0.00202 -3.13980 3.14049 0.00271 -0.00067 3.13808 3.13034 -0.01409 3.13169 -1.05915 1.04203 1.06737 -3.12348 -1.02230 -1.07730 1.01504 3.11622 3.13979 -1.05172 1.04902 1.07219 -3.11931 -1.01857 -1.06872 1.02296 3.12371 0.00019 -3.13941 3.13796 -0.00164 0.00115 3.14075 -3.13759 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0.00003 -0.00003 0.00000 0.00000 -0.00002 -0.00082 -0.00080 -0.00088 -0.00022 -0.00027 -0.00026 0.00065 0.00083 0.00066 -0.00143 -0.00091 -0.00106 -0.00125 -0.00130 -0.00128 -0.00004 -0.00002 0.00000 0.00092 0.00096 0.00092 0.00096 0.00079 0.00084 0.00010 0.00007 0.00005 0.00003 -0.00014 -0.00015 -0.00010 -0.00011 0.00001 -0.00007 0.00004 -0.00005 0.00008 0.00002 0.00009 0.00003 -0.00022 -0.00018 -0.00020 -0.00014 -0.00010 -0.00012 -0.00018 -0.00015 -0.00017 -0.00016 -0.00013 -0.00015 -0.00023 -0.00020 -0.00022 -0.00014 -0.00011 -0.00013 -0.00003 -0.00001 0.00005 0.00007 -0.00001 -0.00003 0.00005 0.00003 -0.00008 0.00000 -0.00006 -0.00004 -0.00010 -0.00005 -0.00004 0.00005 -0.00003 0.00000 0.00005 -0.00003 -0.00002 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00003 0.00003 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00002 0.00003 -0.00004 -0.00010 0.00004 0.00007 -0.00001 0.00006 0.00009 0.00008 -0.00002 -0.00012 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-0.00009 0.00005 0.00002 0.00000 -0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00011 -0.00063 0.00036 0.00023 0.00002 0.00024 -0.00023 0.00012 0.00028 -0.00005 0.00011 0.00019 -0.00004 -0.00008 -0.00011 -0.00010 0.00010 0.00000 0.00002 0.00002 -0.00003 -0.00001 0.00006 -0.00005 0.00001 -0.00011 0.00010 -0.00002 0.00002 0.00001 0.00004 -0.00004 0.00003 0.00003 -0.00002 -0.00004 -0.00001 -0.00002 0.00004 0.00002 0.00000 -0.00002 -0.00001 0.00004 -0.00003 0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00002 -0.00002 0.00008 -0.00004 0.00000 -0.00001 -0.00003 -0.00096 -0.00083 -0.00100 -0.00021 -0.00020 -0.00021 0.00179 0.00196 0.00183 -0.00199 -0.00142 -0.00159 -0.00256 -0.00264 -0.00264 -0.00007 -0.00003 -0.00008 0.00091 0.00094 0.00098 0.00102 0.00075 0.00078 0.00007 0.00009 0.00003 0.00005 0.00000 -0.00007 0.00004 -0.00003 -0.00005 0.00001 -0.00007 -0.00001 -0.00008 -0.00003 -0.00001 0.00004 -0.00039 -0.00034 -0.00036 -0.00024 -0.00020 -0.00021 -0.00025 -0.00020 -0.00022 -0.00036 -0.00032 -0.00032 -0.00035 -0.00031 -0.00031 -0.00031 -0.00026 -0.00027 0.00001 0.00000 -0.00005 -0.00006 0.00005 0.00007 0.00001 0.00002 4.32065 3.67744 3.28036 3.28281 3.00792 2.83381 2.82130 2.84547 2.08196 2.08199 2.68175 2.68449 2.66934 2.07368 2.66793 2.07247 2.88155 2.08885 2.09237 2.88359 2.09324 2.09129 2.67263 2.07088 2.67436 2.07092 2.07105 2.08998 2.08476 2.08406 2.08988 2.08441 2.08421 1.67742 1.72962 1.88799 2.03919 1.81948 2.04722 1.91916 2.05768 2.08236 1.97341 1.84690 1.78597 1.96065 1.97116 1.91429 2.10421 2.09893 2.07996 2.10393 2.08803 2.09123 2.09806 2.07777 2.10731 1.84577 1.89654 1.90643 1.95691 1.95359 1.90272 1.85099 1.89987 1.90404 1.94986 1.95372 1.90372 2.09455 2.09350 2.09513 2.10006 2.08943 2.09369 2.08982 2.09589 2.09748 1.91567 1.93513 1.92938 1.89408 1.89478 1.89392 1.91496 1.93410 1.93162 1.89443 1.89488 1.89295 -2.46302 1.92898 -0.24678 1.69655 -0.45663 -2.46112 2.81920 -1.51786 0.60845 0.80978 -1.01897 3.05537 -3.12299 -1.01899 1.05486 -3.12717 -1.02680 1.04881 1.59062 -1.56479 -2.60356 0.52422 -0.42716 2.70063 3.13044 -0.01204 0.00251 -3.13997 -3.12907 0.02285 -0.00110 -3.13237 -0.00208 -3.13979 3.14041 0.00270 -0.00075 3.13804 3.13034 -0.01405 3.13130 -1.05949 1.04167 1.06712 -3.12368 -1.02251 -1.07755 1.01484 3.11600 3.13942 -1.05204 1.04870 1.07184 -3.11962 -1.01888 -1.06902 1.02270 3.12344 0.00020 -3.13941 3.13791 -0.00170 0.00121 3.14082 -3.13758 0.00203 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000012 0.008935 0.002154 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.575311e-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 1 1 2 2 2 3 4 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 15 16 16 16 2 6 3 4 5 10 11 7 17 18 8 9 12 23 13 24 15 19 20 16 21 22 14 25 14 26 33 27 28 29 30 31 32 2.2865 1.9462 1.736 1.7373 1.5917 1.4996 1.493 1.5057 1.1017 1.1017 1.4191 1.4206 1.4125 1.0973 1.4118 1.0967 1.5249 1.1054 1.1072 1.5259 1.1077 1.1067 1.4143 1.0959 1.4152 1.0959 1.096 1.106 1.1032 1.1028 1.1059 1.103 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 1 1 1 3 3 4 2 2 1 1 1 7 7 17 6 6 8 7 7 12 7 7 13 3 3 3 15 15 19 4 4 4 16 16 21 8 8 14 9 9 14 12 12 13 10 10 10 27 27 28 11 11 11 30 30 31 1 2 2 2 2 2 2 3 4 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 6 3 4 5 4 5 5 10 11 7 17 18 17 18 18 8 9 9 12 23 23 13 24 24 15 19 20 19 20 20 16 21 22 21 22 22 14 25 25 14 26 26 13 33 33 27 28 29 28 29 29 30 31 32 31 32 32 96.1026 99.136 108.1534 116.8235 104.2475 117.2834 109.9726 117.8895 119.2945 113.0707 105.8137 102.3174 112.3392 112.9439 109.6868 120.5682 120.2542 119.1729 120.5452 119.6344 119.8204 120.2103 119.0439 120.7431 105.7541 108.6702 109.2248 112.1238 111.9314 109.0174 106.0517 108.8569 109.0918 111.717 111.9413 109.077 120.0099 119.9498 120.0399 120.3235 119.7156 119.9607 119.7382 120.0834 120.1783 109.7591 110.8736 110.5459 108.5212 108.5643 108.5148 109.7203 110.811 110.6754 108.5427 108.5693 108.4596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 1 1 17 17 18 18 6 6 9 9 6 6 8 8 7 7 23 23 7 7 24 24 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 8 8 25 25 9 9 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 2 2 2 6 6 6 3 3 3 4 4 4 10 10 10 11 11 11 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 3 4 5 7 17 18 10 10 10 11 11 11 15 19 20 16 21 22 8 9 8 9 8 9 12 23 12 23 13 24 13 24 14 25 14 25 14 26 14 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 13 33 13 33 12 33 12 -141.0656 110.57 -14.0825 97.217 -26.1512 -140.9999 161.4261 -87.0793 34.7567 46.5107 -58.3017 175.1511 -178.7876 -58.2323 60.5905 -179.1699 -58.8294 60.0974 91.0836 -89.7098 -149.2294 29.9772 -24.5171 154.6895 179.3575 -0.6948 0.1424 -179.9099 -179.2828 1.3129 -0.0651 -179.4694 -0.1158 -179.897 179.9366 0.1554 -0.0385 179.7985 179.3555 -0.8075 179.4328 -60.685 59.7038 61.1555 -178.9623 -58.5735 -61.7246 58.1576 178.5463 179.8964 -60.2593 60.1045 61.4322 -178.7235 -58.3597 -61.2329 58.6114 178.9752 0.0108 -179.8749 179.7917 -0.094 0.0662 179.9517 -179.7705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 243.15466099999986 AuxInfo=1/0/N:15,16,10,11,14,12,13,8,9,6,7,5,3,4,2,1/E:(1,2)(3,4)(6,7)(8,9)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.1,15.4/rA:33SP4OOO1CC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s7;s7;s3;s4;s8;s9;s12s13;s10;s11;s6;s6;s10;s10;s11;s11;s8;s9;s12;s13;s15;s15;s15;s16;s16;s16;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.101538 0.000000 3.050368 1.626173 0.000000 3.078117 1.625701 2.541460 0.000000 2.978589 1.506872 2.600897 2.591803 0.000000 1.803768 3.108807 4.516108 3.597611 3.485998 0.000000 2.749932 4.499791 5.755661 5.000010 4.902233 1.503861 0.000000 3.533154 5.294072 6.453862 5.490904 5.946497 2.500102 1.388741 0.000000 3.533227 5.294232 6.489996 6.062426 5.426266 2.500213 1.388760 2.416011 0.000000 4.404883 2.621700 1.417418 3.035085 3.167993 5.712400 7.044006 7.740695 7.791709 0.000000 3.494520 2.638035 3.052500 1.417102 3.906160 4.142105 5.318166 5.473813 6.531223 3.564397 0.000000 4.736408 6.617975 7.708178 6.876596 7.234179 3.781830 2.405206 1.394847 2.789616 9.034809 6.799737 0.000000 4.736497 6.618153 7.738483 7.341030 6.813103 3.781982 2.405301 2.789696 1.394911 9.078583 7.676591 2.415756 0.000000 5.235535 7.189309 8.278537 7.691550 7.606887 4.281381 2.777520 2.416094 2.416105 9.637507 7.792417 1.394811 1.394845 0.000000 5.383680 3.926214 2.387217 4.385846 4.542406 6.901977 8.117995 8.751209 8.819116 1.513854 4.597157 9.973893 10.033540 10.560556 0.000000 4.854044 3.934291 4.401570 2.386861 4.961138 5.132912 6.260368 6.246494 7.548936 4.594491 1.513738 7.542380 8.651838 8.649096 5.605635 0.000000 2.395919 3.209844 4.715240 3.849224 3.081238 1.095962 2.144486 3.350069 2.643583 5.795475 4.699679 4.508691 4.011865 4.771395 7.069705 5.640049 0.000000 2.395090 3.208910 4.678212 3.165583 3.712713 1.095976 2.144863 2.643677 3.350655 5.744808 3.587457 4.011987 4.509347 4.771801 7.007267 4.332121 1.753365 0.000000 4.763702 2.857200 2.055145 3.442979 2.838315 5.911284 7.293950 8.139170 7.918937 1.094430 4.289141 9.441138 9.252010 9.940565 2.151286 5.239749 5.788629 6.005476 0.000000 4.744427 2.866500 2.064565 2.646905 3.520248 5.865370 7.243006 7.818329 8.134244 1.093882 3.020511 9.155878 9.427088 9.884558 2.149576 3.774032 6.003574 5.690049 1.777904 0.000000 3.006450 2.889498 3.469755 2.060317 4.239149 3.568296 4.538074 4.528512 5.810354 4.297965 1.093603 5.809768 6.856045 6.855924 5.254369 2.143578 4.331080 3.022666 5.035121 3.941467 0.000000 3.852781 2.886832 2.672246 2.063206 4.239390 4.871061 6.010539 6.182443 7.158500 3.032002 1.093760 7.461745 8.288446 8.421234 3.785715 2.150759 5.435090 4.481420 3.947655 2.507468 1.777530 0.000000 3.590046 5.119412 6.235901 5.022305 5.950038 2.717430 2.160076 1.086466 3.404718 7.450994 4.793582 2.147859 3.876116 3.396448 8.459897 5.418515 3.689803 2.461783 7.943005 7.394730 3.802801 5.536867 0.000000 3.590345 5.119884 6.302617 6.083043 4.985117 2.717762 2.160182 3.404768 1.086457 7.545420 6.754517 3.876026 2.147791 3.396393 8.584933 7.836578 2.462191 3.690592 7.535637 7.979607 6.172711 7.340706 4.309530 0.000000 5.524150 7.358411 8.387981 7.456468 8.090414 4.652617 3.390610 2.154106 3.875758 9.694325 7.199961 1.086142 3.400000 2.153978 10.589391 7.814029 5.452744 4.711920 10.179996 9.742497 6.161161 7.849358 2.471016 4.962163 0.000000 5.524223 7.358621 8.437406 8.206258 7.411655 4.652753 3.390653 3.875780 2.154136 9.766730 8.626494 3.399968 1.086084 2.154005 10.689092 9.644439 4.711888 5.453413 9.866234 10.192119 7.844117 9.207127 4.962196 2.470897 4.296895 0.000000 6.385805 4.765416 3.343075 5.045515 5.219039 7.823172 9.096268 9.736515 9.809464 2.161248 5.273588 10.987843 11.052552 11.593757 1.093503 6.074653 7.930944 7.864540 2.500504 2.496590 6.051984 4.461656 9.409228 9.543597 11.596623 11.705430 0.000000 5.404484 4.205182 2.649761 4.495260 5.116077 6.990672 8.113861 8.589810 8.902656 2.157889 4.366010 9.771117 10.047229 10.443085 1.095057 5.362135 7.321642 7.044236 3.064203 2.501413 4.932480 3.397714 8.219115 8.793075 10.295421 10.757687 1.779973 0.000000 5.425931 4.202337 2.645713 5.002924 4.680839 7.033307 8.163754 8.884663 8.713470 2.158460 5.316395 10.041196 9.890070 10.500785 1.095040 6.468941 7.152548 7.302836 2.501970 3.063217 5.837923 4.556555 8.715214 8.401434 10.711089 10.457949 1.779934 1.759303 0.000000 5.457208 4.779100 5.066814 3.342775 5.934276 5.798874 6.767443 6.551922 8.104017 5.278001 2.161217 7.757023 9.105892 8.953628 6.083695 1.093559 6.436935 4.992178 6.045262 4.456201 2.490732 2.497657 5.624463 8.497759 7.889127 10.133857 6.543099 5.657237 6.967015 0.000000 5.509959 4.207071 4.508417 2.648685 5.049398 5.858519 7.101706 7.211693 8.334080 4.360623 2.157778 8.538563 9.505510 9.595938 5.355823 1.095075 6.219294 5.100290 4.915857 3.386113 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8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 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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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 0.74107 1.22731 0.97781 1.00812 1.07826 0.86798 1.78872 1.80906 1.79931 0.21171 0.20895 0.21053 0.58473 0.83910 0.71346 0.35632 0.87562 0.63490 0.74224 1.22731 0.95368 1.02623 1.02863 0.34104 1.83167 1.83123 1.83232 0.16345 0.16507 0.16452 0.60463 0.57670 0.59089 0.38567 0.28682 0.22201 1.13219 0.85959 0.91934 0.94290 0.98720 1.29935 1.20512 0.19918 0.50921 0.45498 1.13224 0.85953 0.92280 0.94908 1.29180 1.03216 1.15725 0.49334 0.23430 0.40470 1.13257 0.85913 0.95669 0.99242 1.19836 1.10871 1.07134 0.47605 0.42338 0.36958 1.17420 0.81409 0.71363 0.88739 0.85445 0.96191 0.89058 0.07128 0.31800 0.17841 1.17434 0.81397 0.75697 0.34043 0.87336 0.91863 0.81984 -0.16167 -0.16168 0.10981 1.17436 0.81402 0.75496 0.52554 0.92011 0.91679 0.79749 0.10554 0.17848 0.19626 1.17436 0.81402 0.75540 0.53119 0.91499 0.91538 0.80361 0.06425 0.17294 0.23558 1.17433 0.81426 0.74806 0.58078 0.68933 0.98280 0.94675 0.00204 0.16394 0.11593 1.17432 0.81427 0.74759 0.57847 0.98086 0.81843 0.82447 0.18240 0.02196 0.09188 1.17438 0.81412 0.75736 0.50096 0.90980 0.91731 0.79779 0.01438 0.11818 0.22008 1.17438 0.81411 0.75756 0.50235 0.91529 0.91754 0.79155 0.05514 0.11605 0.17892 1.17439 0.81413 0.75738 0.51512 0.93040 0.89820 0.79435 0.15614 0.00221 0.19520 1.17419 0.81433 0.72810 0.66792 0.90897 0.93478 0.89066 0.17399 0.22570 0.15012 1.17419 0.81434 0.72787 0.66580 0.93516 0.87583 0.92364 0.22688 0.12528 0.19393 0.50962 0.17218 0.51271 0.19836 0.51809 0.23906 0.52223 0.26299 0.52007 0.26083 0.52158 0.25374 0.52011 0.23744 0.51878 0.22694 0.52021 0.24501 0.51994 0.24320 0.51149 0.27566 0.51269 0.26420 0.51150 0.25028 0.51163 0.27578 0.51191 0.25689 0.51190 0.25658 0.51995 0.24233 -0.5414 3.6011 2.1871 4.2479 -86.6867 -106.2516 -120.7354 6.1864 6.3023 0.9457 17.8712 -1.6937 -16.1775 6.1864 6.3023 0.9457 -54.9355 30.9755 4.9792 -35.7247 -8.0874 36.9961 -38.2081 14.9726 7.1514 -15.6322 -5997.0263 -1256.6986 -537.4979 8.7534 -97.7931 50.6000 10.3735 25.9901 -8.6221 -1270.4998 -1298.2248 -310.7359 38.3897 16.2449 13.6628 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.15466099999986 AuxInfo=1/0/N:14,12,13,8,9,6,7,1;15,16,10,11,5,3,4,2/E:(2,3)(4,5);(1,2)(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.1;5.1/rA:33S1POOO1CC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1;s6;s7;s7;s3;s4;s8;s9;s12s13;s10;s11;s6;s6;s10;s10;s11;s11;s8;s9;s12;s13;s15;s15;s15;s16;s16;s16;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286479 0.000000 3.082534 1.735964 0.000000 3.274356 1.737297 2.741578 0.000000 3.323576 1.591731 2.842610 2.727803 0.000000 1.946151 3.156201 4.416963 4.233653 3.277905 0.000000 2.889872 3.950145 4.882222 5.359897 3.769575 1.505730 0.000000 3.704355 5.196875 5.944534 6.579188 5.168333 2.540581 1.419124 0.000000 3.687045 3.977727 4.770170 5.542379 3.347410 2.537858 1.420586 2.448948 0.000000 4.513099 2.774489 1.499597 3.545825 3.272207 5.602909 5.893772 7.015001 5.453789 0.000000 3.554673 2.790272 3.256615 1.493020 4.109086 4.932195 6.150066 7.191211 6.564155 4.218839 0.000000 4.920549 6.205478 6.756381 7.721883 6.011539 3.839390 2.458999 1.412536 2.829561 7.655655 8.402720 0.000000 4.905626 5.226068 5.749939 6.859085 4.541111 3.834531 2.455526 2.822785 1.411810 6.256635 7.871870 2.447187 0.000000 5.423924 6.220415 6.673887 7.845659 5.754921 4.346802 2.841127 2.448241 2.452242 7.321273 8.705595 1.414309 1.415198 0.000000 5.364337 4.054569 2.411570 4.769549 4.724278 6.672871 6.838188 7.781651 6.437340 1.524852 5.090284 8.303717 7.060094 7.976166 0.000000 4.947599 4.066254 4.615430 2.411933 5.118700 6.107501 7.421447 8.495044 7.824043 5.323248 1.525920 9.750068 9.170513 10.054616 6.199645 0.000000 2.483920 2.857160 4.390844 3.762366 2.618162 1.101715 2.177624 3.416657 2.710837 5.420494 4.705089 4.596488 4.096356 4.869432 6.668796 5.726290 0.000000 2.432312 4.001013 5.279546 4.792893 4.253378 1.101739 2.185051 2.706630 3.437108 6.555297 5.279737 4.100609 4.612387 4.880946 7.586574 6.343897 1.801503 0.000000 4.739432 2.977204 2.128828 4.044775 2.939593 5.476913 5.550951 6.704456 4.870280 1.105373 4.976735 7.208343 5.543775 6.698423 2.194675 6.081438 5.235590 6.513984 0.000000 5.021474 3.005646 2.137336 3.241469 3.433937 6.081626 6.556652 7.765943 6.138141 1.107229 3.937467 8.496937 7.040459 8.176600 2.193701 4.777160 5.737758 6.988763 1.801509 0.000000 2.986052 3.007699 3.627402 2.127247 4.395073 4.415635 5.708833 6.607651 6.347682 4.845242 1.107707 7.884747 7.667000 8.353843 5.660986 2.192333 4.365900 4.580638 5.540720 4.766239 0.000000 3.838279 3.021044 2.846858 2.129468 4.455870 5.457283 6.513766 7.506777 6.847236 3.710860 1.106651 8.629922 8.062194 8.879876 4.310186 2.194326 5.349247 5.898611 4.631853 3.481667 1.803608 0.000000 3.743778 5.586401 6.367366 6.793137 5.778848 2.748954 2.181306 1.097342 3.443714 7.579318 7.214829 2.177390 3.920126 3.441453 8.309169 8.476829 3.741477 2.492274 7.402477 8.295279 6.488926 7.570845 0.000000 3.697929 3.353092 4.251242 4.867921 2.408799 2.733240 2.175670 3.438813 1.096704 4.771059 6.046566 3.926186 2.186082 3.450088 5.912642 7.226211 2.503513 3.756514 4.124874 5.338300 5.995599 6.349428 4.344272 0.000000 5.711578 7.183044 7.670033 8.667178 7.077819 4.716594 3.450123 2.177561 3.925419 8.608653 9.249817 1.095863 3.441375 2.180125 9.161734 10.604856 5.545475 4.799651 8.198687 9.480786 8.656478 9.458588 2.505328 5.022039 0.000000 5.689937 5.632002 6.040009 7.265649 4.747544 4.710617 3.446433 3.918663 2.174404 6.288316 8.380592 3.440717 1.095885 2.180092 7.071432 9.644166 4.799906 5.565067 5.432925 7.049592 8.303130 8.523644 5.016004 2.515711 4.347793 0.000000 6.395488 4.913225 3.389376 5.552239 5.354379 7.590216 7.684286 8.656274 7.132925 2.165318 5.953269 9.087910 7.651846 8.626577 1.105970 6.927080 7.508941 8.546269 2.542233 2.544041 6.621771 5.180071 9.253400 6.540708 9.960286 7.517382 0.000000 5.483310 4.329268 2.663606 4.734824 5.276701 7.016573 7.349216 8.252489 7.130505 2.177389 4.732824 8.882872 7.851959 8.701149 1.103207 5.764879 7.053806 7.832346 3.109731 2.536954 5.313347 3.796209 8.656724 6.642123 9.700677 7.966756 1.793150 0.000000 5.220616 4.303819 2.650228 5.308689 4.966589 6.496194 6.467548 7.262658 6.075292 2.172971 5.616663 7.661930 6.547940 7.333942 1.102835 6.873721 6.648290 7.407721 2.536287 3.106402 6.007635 4.861656 7.804207 5.714102 8.454562 6.585360 1.793333 1.790532 0.000000 5.504547 4.927733 5.285080 3.387461 6.113029 6.813921 8.146540 9.117091 8.655975 6.042698 2.165721 10.395365 9.992585 10.793567 6.724247 1.105922 6.553874 6.946402 6.895676 5.538747 2.539590 2.541068 8.997180 8.134497 11.188714 10.518051 7.471426 6.133860 7.370683 0.000000 5.627778 4.331317 4.719359 2.661926 5.213474 6.745837 7.975954 9.137473 8.202342 5.116269 2.177397 10.329993 9.512240 10.500817 5.987581 1.103018 6.264357 7.107930 5.874276 4.377003 3.108337 2.539548 9.225409 7.491552 11.237126 9.872911 6.567076 5.569086 6.798631 1.793200 0.000000 5.084773 4.318930 5.220019 2.658551 5.159839 5.937796 7.334484 8.415851 7.789773 5.981092 2.175606 9.716464 9.178446 10.059103 7.012185 1.102913 5.452632 6.064134 6.606449 5.445330 2.533036 3.108061 8.362926 7.193315 10.571437 9.681071 7.743829 6.684717 7.649964 1.793414 1.789822 0.000000 6.470274 7.205372 7.539758 8.861907 6.687831 5.442744 3.937078 3.441664 3.445066 8.074532 9.734018 2.180666 2.182484 1.095952 8.628198 11.097949 5.944879 5.957048 7.389810 8.965633 9.405026 9.860207 4.346670 4.356801 2.512260 2.513417 9.201632 9.402417 7.919831 11.838938 11.514356 11.125750 0.000000 0.6593890 0.2216767 0.1883639 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= 201 201 201 201 201 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9591 NPrTT= 46745 LenC2= 8340 LenP2D= 25178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.11D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 200 200 200 200 200 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1392.72887678948 -1392.28270768213 0.446169107342 -1392.96859239520 -0.685884713071 -1393.22285243991 -0.254260044706 -1393.27212212711 -0.049269687196 -1393.28313012518 -0.011007998072 -1393.28410895962 -0.000978834438 -1393.28422874546 -0.000119785847 -1393.28425877922 -0.000030033759 -1393.28426704317 -0.000008263943 -1393.28425360363 0.000013439532 -1393.28425308948 0.000000514158 -1393.28425386322 -0.000000773744 -1393.28425398612 -0.000000122898 -1393.28425401129 -0.000000025171 -1393.28425401222 -0.000000000935 -1393.28425401236 -0.000000000138 -1393.28425401237 -0.000000000012 -1393.28425401 18 1.389629866865e+03 -6.033954366175e+03 1.875834917914e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 402653184 MDV= 157066659 LenX= 157066659 LenY= 157022118 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.13008631e-01 1.41679023e+00 8.60485299e-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 16 15 8 8 8 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 -0.019632820 -0.015234142 0.073996190 -0.014301310 -0.011850967 -0.007718249 -0.007369189 -0.010500694 0.059422360 0.009108682 0.036635875 -0.032422972 0.003332116 -0.043424546 -0.075269994 -0.010254244 0.015009010 -0.040532583 0.029360012 -0.001644360 -0.004014234 -0.003469147 0.013242946 0.007278065 -0.006300815 -0.014249352 -0.003281768 0.035086550 -0.004181558 -0.006364764 0.002257936 0.028074272 0.017583096 -0.004134633 0.010800832 0.005491601 -0.006853560 -0.010169757 -0.002173223 -0.012202388 -0.000300207 0.004338179 -0.004486183 -0.001994382 0.006992496 0.001995507 0.000323617 -0.007121147 0.001529353 -0.004041730 -0.003222611 0.000902472 0.005289164 -0.000753315 0.001584464 -0.003538231 -0.008016880 0.002985107 0.008725429 -0.004592349 -0.008518343 -0.000445516 0.007147565 0.004705383 -0.002571569 0.008880212 0.005236924 0.004219374 0.000199487 0.004366149 -0.004092073 -0.002868793 -0.002577854 0.005256950 0.002870078 -0.003709622 -0.005177861 -0.001016193 0.006510636 0.000412694 -0.002712478 0.000343347 0.004577011 0.004659009 -0.000585803 -0.005903933 0.000206573 0.000037303 0.004397610 0.005421458 0.006012780 0.000215809 -0.001363583 -0.004676723 0.002177630 -0.003252710 -0.006282085 -0.000037344 0.002211477 0.075269994 0.016676068 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1393.33953195012 -1393.33957313168 -0.000041181559 -1393.33956967890 0.000003452777 -1393.33953216726 0.000037511640 -1393.33953193442 0.000000232842 -1393.33953251693 -0.000000582513 -1393.33953268170 -0.000000164766 -1393.33953271298 -0.000000031277 -1393.33953271655 -0.000000003569 -1393.33953271663 -0.000000000084 -1393.33953271669 -0.000000000058 -1393.33953271667 0.000000000018 -1393.33953272 12 1.387831068827e+03 -5.993224681149e+03 1.857154082386e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 402653184 MDV= 157066659 LenX= 157066659 LenY= 157022118 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= 22155 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.101006 -76.499692 -18.795378 -18.795235 -18.755579 -9.961767 -9.960750 -9.941646 -9.918241 -9.907188 -9.906603 -9.906271 -9.904219 -9.899441 -9.896936 -9.896873 -7.700951 -6.470146 -5.724431 -5.720135 -5.709835 -4.686754 -4.686177 -4.685698 -0.965771 -0.928494 -0.885477 -0.779552 -0.726845 -0.702007 -0.691000 -0.672730 -0.668085 -0.605994 -0.575333 -0.566299 -0.545480 -0.529511 -0.516841 -0.468608 -0.458578 -0.438527 -0.426785 -0.424349 -0.409538 -0.404502 -0.393766 -0.373861 -0.372659 -0.369461 -0.361958 -0.353479 -0.351244 -0.347788 -0.334910 -0.330831 -0.323973 -0.310991 -0.308749 -0.305892 -0.299358 -0.288829 -0.256493 -0.255231 -0.246082 -0.242701 -0.225298 -0.224394 -0.212922 -0.096422 -0.058711 -0.036555 -0.010805 0.002195 0.011410 0.048456 0.075806 0.083956 0.090819 0.095024 0.101798 0.108159 0.117588 0.122977 0.129156 0.135333 0.138606 0.153895 0.158501 0.160264 0.162903 0.165481 0.166597 0.172545 0.180254 0.183784 0.187962 0.190013 0.191935 0.219518 0.234239 0.252414 0.258027 0.262398 0.264742 0.269158 0.271886 0.274235 0.280756 0.284853 0.288503 0.296434 0.308023 0.316074 0.320569 0.337374 0.349187 0.356660 0.361290 0.364689 0.370470 0.374460 0.389384 0.395764 0.408503 0.414013 0.420793 0.437461 0.442550 0.447756 0.478421 0.480227 0.494229 0.494902 0.515414 0.559909 0.567726 0.583698 0.601991 0.614632 0.619337 0.639303 0.659465 0.668492 0.673330 0.701482 0.720442 0.733060 0.747399 0.776000 0.788876 0.818719 0.836003 0.842382 0.858746 0.885144 0.907249 0.913700 0.928597 0.932851 0.948298 0.965336 0.980044 1.003316 1.012621 1.040592 1.052504 1.058567 1.065978 1.074857 1.082154 1.083121 1.098048 1.110949 1.118379 1.133483 1.184050 1.237596 1.244954 1.253383 1.280325 1.350476 1.470025 1.494757 1.552468 1.677849 4.636298 4.714274 4.749185 5.133814 5.146397 5.215226 6.229042 7.357396 22.296421 22.472402 22.487821 22.524528 22.553693 22.601336 22.609774 22.616518 22.654909 22.675322 22.778486 41.438975 41.449828 41.519846 166.590122 191.586997 121.096228 106.132831 29.118101 29.117876 29.119171 15.960670 15.960237 15.956845 15.956062 15.955256 15.956000 15.956356 15.955949 15.954701 15.956639 15.956668 18.394018 15.607462 17.454220 17.460928 17.474886 14.673194 14.673149 14.674793 2.498170 2.660327 2.823198 1.491536 1.689955 1.585815 1.563955 1.611840 1.908707 1.787692 1.775472 1.553108 1.427799 1.690573 1.768060 1.646971 1.039923 1.283674 1.114375 1.073334 1.336336 1.583497 1.861177 1.246541 1.230214 1.537441 1.333624 1.444163 1.212976 1.330140 1.418227 1.256807 1.337852 1.759288 1.461779 1.456006 1.580308 1.878952 2.183281 2.092850 2.203185 2.300302 1.391108 1.281466 1.681291 3.093636 1.699659 1.382692 2.209053 2.433868 2.450066 2.239584 1.976042 1.611199 1.109534 1.415338 1.238533 1.243864 1.256418 1.528053 1.243117 1.271461 1.244848 1.210309 1.245100 1.159444 1.172619 1.120738 1.212033 1.197012 1.135065 1.295395 1.251159 1.325085 1.278639 0.939111 1.163188 1.485408 1.145569 1.319816 1.365381 1.439874 1.405876 1.337209 1.318869 1.321864 1.188735 1.397890 1.677337 1.664081 1.625084 1.385594 1.969312 1.861296 1.665609 1.882436 1.738286 2.207016 1.950469 1.727454 1.693726 2.525710 1.872394 2.516024 2.228655 2.371109 2.135685 2.086775 2.264699 2.016494 2.334574 2.422053 2.515756 2.469529 1.998717 2.882355 2.243729 2.707275 2.571216 2.075700 2.519758 2.502831 2.751382 2.724884 2.614035 2.685126 2.643510 2.742352 2.766898 2.869771 2.849337 2.883139 2.987859 2.950319 3.039673 2.957099 2.986725 3.087170 2.981348 2.970896 3.060956 2.810807 2.972561 2.677738 2.536205 2.598690 2.706324 2.749441 2.731079 2.655435 2.661761 2.793926 2.655792 2.719787 2.773283 2.730120 2.673501 2.946791 4.007547 3.810760 4.689198 5.230139 11.483248 11.473308 11.514902 13.861087 13.828026 13.847010 25.450470 29.687329 57.409284 57.403856 57.405422 57.410666 57.406381 57.398899 57.382115 57.381491 57.385721 57.395299 57.381025 105.850899 105.852269 105.845784 431.425145 495.138155 1.387831068827D+03 PT5249.400S 2017-04-29T05:37:01.000+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 S P O O O 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 0.067049 1.025879 -0.509051 -0.477194 -0.588246 -0.863954 0.515983 -0.383553 -0.381716 -0.218224 -0.234638 -0.224361 -0.222889 -0.237528 -0.668763 -0.662914 0.318203 0.288932 0.242848 0.214783 0.219104 0.224681 0.242444 0.254276 0.234776 0.236860 0.212850 0.223117 0.238214 0.212591 0.231204 0.231517 0.237720 0.00000 -9.96177 -9.96075 -9.94165 -9.91824 -9.90719 -9.90660 -9.90627 -9.90422 -9.89944 -9.89694 -9.89687 -7.70095 -6.47015 -5.72443 -5.72014 -5.70983 -4.68675 -4.68618 -4.68570 -0.96577 -0.92849 -0.88548 -0.77955 -0.72685 -0.70201 -0.69100 -0.67273 -0.66808 -0.60599 -0.57533 -0.56630 -0.54548 -0.52951 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7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 0.74114 1.22720 0.97950 1.00734 1.08762 0.89089 1.78983 1.80525 1.79735 0.21274 0.21041 0.21192 0.57934 0.77693 0.67169 0.46192 0.86844 0.68633 0.74235 1.22716 0.95588 1.02534 1.03650 0.42921 1.82884 1.82952 1.82878 0.16542 0.16542 0.16538 0.54730 0.55044 0.54598 0.33067 0.32141 0.23259 1.13251 0.85930 0.94254 0.96535 1.18592 1.08689 1.10539 0.42777 0.34667 0.45340 1.13250 0.85930 0.94358 0.96241 1.14218 1.10227 1.13426 0.40809 0.35844 0.43234 1.13273 0.85906 0.96507 1.02116 1.15751 1.10028 1.04893 0.48164 0.44782 0.40676 1.17437 0.81411 0.71518 0.90192 0.82334 0.93458 0.87072 0.18853 0.25761 0.22220 1.17441 0.81406 0.75814 0.35343 0.85938 0.89887 0.82296 -0.08375 -0.21226 0.05947 1.17441 0.81407 0.75411 0.54752 0.86997 0.92838 0.80774 0.09960 0.19977 0.19173 1.17441 0.81403 0.75546 0.57007 0.89520 0.89955 0.81164 0.18814 0.02749 0.23485 1.17447 0.81426 0.75086 0.60449 0.87314 0.75753 0.93208 0.13131 0.07766 0.10535 1.17446 0.81424 0.74979 0.60648 0.90536 0.81208 0.85083 0.12125 0.07898 0.10879 1.17442 0.81417 0.75650 0.51569 0.88362 0.90591 0.81408 0.16929 -0.02665 0.21241 1.17442 0.81414 0.75656 0.51979 0.86575 0.93111 0.80576 0.03828 0.14578 0.17127 1.17443 0.81418 0.75671 0.52981 0.87529 0.91912 0.80439 0.12002 0.07576 0.16515 1.17423 0.81437 0.72755 0.67641 0.92507 0.91909 0.87309 0.21356 0.20102 0.12994 1.17423 0.81437 0.72753 0.67596 0.90092 0.90761 0.90825 0.17885 0.18644 0.17924 0.50451 0.17974 0.50922 0.20422 0.51306 0.24819 0.51471 0.26645 0.51210 0.26026 0.51394 0.26137 0.51604 0.25389 0.50875 0.19906 0.51608 0.25797 0.51585 0.25674 0.50636 0.28324 0.50880 0.26370 0.50786 0.25295 0.50663 0.28445 0.50847 0.25987 0.50810 0.25591 0.51594 0.25575 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 S P O O O 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 -0.005822 1.071805 -0.505728 -0.475383 -0.620961 -0.902569 0.555272 -0.387289 -0.370836 -0.221153 -0.222253 -0.219429 -0.222858 -0.234869 -0.654316 -0.653399 0.315750 0.286564 0.238750 0.218836 0.227639 0.224684 0.230072 0.292190 0.225950 0.227401 0.210396 0.227491 0.239185 0.208921 0.231661 0.235991 0.228305 0.00000 5.47457251e-01 2.77586292e-01 7.05316344e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3915 0.7056 1.7927 2.3765 -91.1454 -96.3206 -120.4174 1.0689 1.5753 -1.6577 11.4824 6.3071 -17.7896 1.0689 1.5753 -1.6577 -24.1430 -111.2881 -6.2090 -5.0946 -35.3421 33.6644 -26.7574 -38.7274 -5.3892 -2.1210 -5105.9467 -1885.6809 -705.3457 -444.1274 -39.9323 -442.9795 161.9766 110.3930 161.4139 -1040.7386 -1037.4641 -447.3321 46.2230 39.4152 -192.7333 0 -1393.3395327 3.997E-9 1.997E-5 8.5369113,4.6892068,-13.2261182,0.7946894,1.1711598,-1.2324797 C01 [X(C11H17O3P1S1)] 0.5474573 0.2775863 0.7053163 @ 0.000025038 0.000000361 0.000019352 0.000002917 -0.000034353 -0.000086957 -0.000079672 -0.000024263 -0.000005164 0.000025711 -0.000044123 0.000021395 0.000027052 0.000053594 0.000077830 -0.000013695 0.000004256 -0.000006233 0.000026904 -0.000030603 -0.000025798 -0.000012905 0.000007200 0.000010806 0.000001008 0.000036668 0.000002380 0.000025973 0.000034492 0.000007652 -0.000019894 -0.000000451 -0.000014531 0.000002404 0.000019479 0.000003099 -0.000013807 0.000000374 0.000004966 -0.000001648 0.000006903 -0.000001966 0.000000037 -0.000002916 -0.000003028 0.000007346 -0.000006517 -0.000002153 -0.000000942 0.000006207 -0.000002733 0.000009419 0.000003411 -0.000003144 -0.000010263 -0.000005096 0.000010715 -0.000001082 -0.000012135 -0.000008545 0.000003954 -0.000007201 -0.000001825 0.000005208 -0.000007495 -0.000003128 0.000001311 0.000012144 -0.000006595 -0.000000317 -0.000004099 0.000006120 -0.000003340 0.000014688 -0.000001603 -0.000005796 0.000004293 0.000003607 -0.000009113 -0.000002909 0.000005653 -0.000002302 0.000000671 0.000007788 -0.000007187 0.000000862 0.000009834 0.000005234 -0.000009821 -0.000006479 0.000011121 -0.000011216 -0.000006203 0.000006356 -0.000010661 -0.000009191 -0.000005029 0.000008255 0.000004076 243.15466099999986 AuxInfo=1/0/N:14,12,13,8,9,6,7,1;15,16,10,11,5,3,4,2/E:(2,3)(4,5);(1,2)(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.1;5.1/rA:33S1POOO1CC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1;s6;s7;s7;s3;s4;s8;s9;s12s13;s10;s11;s6;s6;s10;s10;s11;s11;s8;s9;s12;s13;s15;s15;s15;s16;s16;s16;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2081 CBGUSER 000025834 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H17O3PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 243.15466099999986 0 1 AuxInfo=1/0/N:14,12,13,8,9,6,7,1;15,16,10,11,5,3,4,2/E:(2,3)(4,5);(1,2)(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.1;5.1/rA:33S1POOO1CC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1;s6;s7;s7;s3;s4;s8;s9;s12s13;s10;s11;s6;s6;s10;s10;s11;s11;s8;s9;s12;s13;s15;s15;s15;s16;s16;s16;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20048.inp" -scrdir="/scratch/" chk=000025834-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 000025834 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 32 31 16 16 16 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 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000501 0.000086 0.099344 0.030070 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.246963e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1354.9000323185 210 476 210 69 69 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 33 33 33 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 0 243.15466099999986 AuxInfo=1/0/N:14,12,13,8,9,6,7,1;15,16,10,11,5,3,4,2/E:(2,3)(4,5);(1,2)(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.1;5.1/rA:33S1POOO1CC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1;s6;s7;s7;s3;s4;s8;s9;s12s13;s10;s11;s6;s6;s10;s10;s11;s11;s8;s9;s12;s13;s15;s15;s15;s16;s16;s16;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286478 0.000000 3.082533 1.735965 0.000000 3.274356 1.737296 2.741579 0.000000 3.323575 1.591731 2.842609 2.727802 0.000000 1.946151 3.156201 4.416963 4.233653 3.277905 0.000000 2.889873 3.950145 4.882222 5.359897 3.769575 1.505730 0.000000 3.704356 5.196875 5.944534 6.579188 5.168333 2.540582 1.419124 0.000000 3.687045 3.977727 4.770170 5.542379 3.347410 2.537858 1.420585 2.448948 0.000000 4.513099 2.774490 1.499596 3.545825 3.272206 5.602909 5.893772 7.015001 5.453789 0.000000 3.554673 2.790271 3.256615 1.493020 4.109085 4.932195 6.150066 7.191211 6.564155 4.218839 0.000000 4.920549 6.205479 6.756381 7.721884 6.011539 3.839391 2.459000 1.412536 2.829561 7.655656 8.402721 0.000000 4.905626 5.226068 5.749938 6.859085 4.541111 3.834531 2.455525 2.822785 1.411810 6.256634 7.871870 2.447187 0.000000 5.423923 6.220415 6.673886 7.845659 5.754920 4.346801 2.841126 2.448241 2.452241 7.321272 8.705595 1.414309 1.415197 0.000000 5.364337 4.054570 2.411569 4.769549 4.724278 6.672872 6.838189 7.781651 6.437340 1.524852 5.090284 8.303718 7.060094 7.976166 0.000000 4.947599 4.066253 4.615431 2.411932 5.118699 6.107501 7.421447 8.495044 7.824043 5.323247 1.525920 9.750068 9.170512 10.054615 6.199645 0.000000 2.483921 2.857161 4.390844 3.762366 2.618162 1.101715 2.177624 3.416657 2.710837 5.420495 4.705090 4.596488 4.096356 4.869431 6.668796 5.726291 0.000000 2.432312 4.001013 5.279546 4.792893 4.253377 1.101739 2.185051 2.706631 3.437107 6.555296 5.279737 4.100609 4.612387 4.880945 7.586574 6.343897 1.801503 0.000000 4.739431 2.977204 2.128828 4.044775 2.939593 5.476913 5.550952 6.704456 4.870280 1.105373 4.976735 7.208343 5.543775 6.698423 2.194675 6.081438 5.235590 6.513984 0.000000 5.021474 3.005647 2.137336 3.241469 3.433937 6.081626 6.556653 7.765944 6.138141 1.107229 3.937467 8.496937 7.040459 8.176600 2.193701 4.777160 5.737759 6.988763 1.801508 0.000000 2.986052 3.007699 3.627402 2.127247 4.395072 4.415635 5.708834 6.607651 6.347681 4.845241 1.107707 7.884747 7.667000 8.353843 5.660985 2.192333 4.365901 4.580638 5.540719 4.766239 0.000000 3.838279 3.021044 2.846859 2.129468 4.455869 5.457283 6.513767 7.506777 6.847236 3.710860 1.106651 8.629923 8.062194 8.879876 4.310186 2.194325 5.349248 5.898611 4.631853 3.481667 1.803607 0.000000 3.743778 5.586401 6.367366 6.793137 5.778848 2.748955 2.181306 1.097342 3.443713 7.579318 7.214829 2.177390 3.920125 3.441452 8.309169 8.476829 3.741477 2.492274 7.402477 8.295279 6.488926 7.570845 0.000000 3.697930 3.353092 4.251242 4.867921 2.408800 2.733241 2.175670 3.438813 1.096704 4.771059 6.046567 3.926187 2.186082 3.450088 5.912642 7.226211 2.503513 3.756514 4.124874 5.338300 5.995600 6.349429 4.344272 0.000000 5.711578 7.183044 7.670033 8.667178 7.077820 4.716595 3.450123 2.177560 3.925419 8.608652 9.249817 1.095863 3.441375 2.180125 9.161734 10.604856 5.545475 4.799651 8.198687 9.480786 8.656478 9.458588 2.505328 5.022039 0.000000 5.689937 5.632003 6.040008 7.265649 4.747545 4.710617 3.446433 3.918663 2.174405 6.288316 8.380592 3.440717 1.095885 2.180092 7.071432 9.644166 4.799906 5.565067 5.432925 7.049592 8.303130 8.523644 5.016003 2.515711 4.347793 0.000000 6.395487 4.913225 3.389375 5.552239 5.354378 7.590216 7.684286 8.656273 7.132925 2.165318 5.953269 9.087910 7.651845 8.626576 1.105970 6.927079 7.508941 8.546268 2.542233 2.544040 6.621770 5.180071 9.253399 6.540708 9.960286 7.517382 0.000000 5.483309 4.329268 2.663606 4.734824 5.276700 7.016573 7.349216 8.252488 7.130505 2.177389 4.732824 8.882873 7.851959 8.701149 1.103207 5.764879 7.053806 7.832346 3.109731 2.536954 5.313346 3.796209 8.656724 6.642123 9.700677 7.966756 1.793150 0.000000 5.220616 4.303820 2.650227 5.308689 4.966589 6.496195 6.467549 7.262658 6.075292 2.172970 5.616662 7.661930 6.547940 7.333942 1.102835 6.873721 6.648291 7.407720 2.536287 3.106402 6.007635 4.861656 7.804207 5.714102 8.454562 6.585360 1.793333 1.790532 0.000000 5.504546 4.927733 5.285080 3.387460 6.113028 6.813921 8.146540 9.117091 8.655975 6.042698 2.165721 10.395366 9.992584 10.793566 6.724246 1.105922 6.553875 6.946402 6.895675 5.538747 2.539590 2.541067 8.997181 8.134497 11.188713 10.518051 7.471426 6.133859 7.370682 0.000000 5.627778 4.331317 4.719360 2.661926 5.213474 6.745838 7.975955 9.137473 8.202342 5.116270 2.177397 10.329994 9.512240 10.500817 5.987581 1.103018 6.264358 7.107930 5.874276 4.377004 3.108337 2.539548 9.225409 7.491553 11.237126 9.872911 6.567076 5.569087 6.798631 1.793199 0.000000 5.084772 4.318929 5.220020 2.658551 5.159839 5.937796 7.334484 8.415851 7.789773 5.981092 2.175607 9.716464 9.178446 10.059103 7.012185 1.102913 5.452632 6.064134 6.606449 5.445330 2.533036 3.108061 8.362926 7.193315 10.571437 9.681071 7.743829 6.684717 7.649964 1.793414 1.789822 0.000000 6.470274 7.205371 7.539757 8.861907 6.687831 5.442744 3.937078 3.441664 3.445066 8.074531 9.734018 2.180666 2.182484 1.095953 8.628198 11.097948 5.944878 5.957047 7.389809 8.965633 9.405026 9.860208 4.346669 4.356801 2.512260 2.513417 9.201631 9.402417 7.919831 11.838938 11.514356 11.125750 0.000000 C11H17O3PS 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 0 243.15466099999986 AuxInfo=1/0/N:14,12,13,8,9,6,7,1;15,16,10,11,5,3,4,2/E:(2,3)(4,5);(1,2)(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.1;5.1/rA:33S1POOO1CC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1;s6;s7;s7;s3;s4;s8;s9;s12s13;s10;s11;s6;s6;s10;s10;s11;s11;s8;s9;s12;s13;s15;s15;s15;s16;s16;s16;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6593891 0.2216767 0.1883639 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= 9591 NPrTT= 46745 LenC2= 8340 LenP2D= 25178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.11D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 200 200 201 201 201 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1392.79388846949 -1392.21242524907 0.581463220423 -1392.91234385246 -0.699918603397 -1393.22540447973 -0.313060627264 -1393.31952764416 -0.094123164436 -1393.33633522865 -0.016807584489 -1393.33889174070 -0.002556512047 -1393.33936063624 -0.000468895541 -1393.33944292617 -0.000082289933 -1393.33944968912 -0.000006762950 -1393.33945404088 -0.000004351758 -1393.33950233355 -0.000048292665 -1393.33950150511 0.000000828436 -1393.33950274810 -0.000001242990 -1393.33950297416 -0.000000226062 -1393.33950305240 -0.000000078240 -1393.33950305569 -0.000000003286 -1393.33950305583 -0.000000000144 -1393.33950305587 -0.000000000033 -1393.33950305589 -0.000000000025 -1393.33950306 20 1.387831385951e+03 -5.993225761799e+03 1.857154840474e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 402653184 MDV= 157066311 LenX= 157066311 LenY= 157021770 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= 22155 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139772. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.73D-15 1.00D-09 XBig12= 3.71D+02 7.55D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.73D-15 1.00D-09 XBig12= 1.28D+02 2.01D+00. 99 vectors produced by pass 2 Test12= 9.73D-15 1.00D-09 XBig12= 4.29D-01 9.79D-02. 99 vectors produced by pass 3 Test12= 9.73D-15 1.00D-09 XBig12= 1.33D-04 1.02D-03. 63 vectors produced by pass 4 Test12= 9.73D-15 1.00D-09 XBig12= 2.83D-08 1.98D-05. 9 vectors produced by pass 5 Test12= 9.73D-15 1.00D-09 XBig12= 2.42D-12 1.69D-07. 3 vectors produced by pass 6 Test12= 9.73D-15 1.00D-09 XBig12= 6.69D-16 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 471 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.707 -7.256 166.177 8.966 18.756 132.400 369.467 -12.917 297.354 28.973 74.579 305.673 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1762.900S 2017-04-29T05:44:38.000+02:00 -88.10099 -76.49968 -18.79535 -18.79523 -18.75556 -9.96176 -9.96074 -9.94165 -9.91824 -9.90719 -9.90660 -9.90627 -9.90422 -9.89944 -9.89693 -9.89687 -7.70093 -6.47013 -5.72441 -5.72012 -5.70981 -4.68674 -4.68616 -4.68569 -0.96576 -0.92848 -0.88547 -0.77956 -0.72685 -0.70200 -0.69099 -0.67273 -0.66808 -0.60600 -0.57533 -0.56629 -0.54548 -0.52951 -0.51684 -0.46860 -0.45858 -0.43852 -0.42678 -0.42434 -0.40954 -0.40450 -0.39376 -0.37386 -0.37266 -0.36945 -0.36196 -0.35348 -0.35124 -0.34778 -0.33490 -0.33083 -0.32397 -0.31099 -0.30875 -0.30589 -0.29935 -0.28882 -0.25648 -0.25522 -0.24607 -0.24269 -0.22529 -0.22439 -0.21291 -0.09642 -0.05872 -0.03655 -0.01080 0.00220 0.01141 0.04847 0.07582 0.08397 0.09084 0.09503 0.10180 0.10817 0.11759 0.12298 0.12916 0.13533 0.13861 0.15390 0.15850 0.16027 0.16291 0.16548 0.16661 0.17255 0.18026 0.18379 0.18797 0.19002 0.19194 0.21953 0.23425 0.25245 0.25808 0.26242 0.26476 0.26916 0.27189 0.27424 0.28077 0.28488 0.28852 0.29646 0.30806 0.31608 0.32063 0.33739 0.34919 0.35667 0.36131 0.36471 0.37048 0.37447 0.38942 0.39576 0.40857 0.41403 0.42083 0.43745 0.44253 0.44777 0.47840 0.48023 0.49424 0.49490 0.51541 0.55989 0.56771 0.58371 0.60198 0.61463 0.61932 0.63932 0.65946 0.66856 0.67334 0.70146 0.72042 0.73303 0.74740 0.77600 0.78888 0.81872 0.83601 0.84238 0.85876 0.88513 0.90725 0.91369 0.92860 0.93285 0.94832 0.96534 0.98005 1.00335 1.01263 1.04060 1.05249 1.05855 1.06598 1.07486 1.08216 1.08311 1.09804 1.11096 1.11838 1.13347 1.18406 1.23760 1.24496 1.25339 1.28033 1.35049 1.47003 1.49477 1.55249 1.67786 4.63630 4.71427 4.74922 5.13386 5.14646 5.21521 6.22906 7.35741 22.29642 22.47241 22.48783 22.52453 22.55369 22.60133 22.60978 22.61652 22.65491 22.67532 22.77848 41.43899 41.44985 41.51986 166.59014 191.58702 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 S P O O O 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 -0.005776 1.071562 -0.505654 -0.475405 -0.621013 -0.902531 0.555268 -0.387331 -0.370543 -0.221157 -0.221983 -0.219465 -0.222894 -0.234835 -0.654273 -0.653415 0.315751 0.286564 0.238754 0.218808 0.227595 0.224627 0.230088 0.292000 0.225968 0.227415 0.210380 0.227477 0.239171 0.208912 0.231659 0.235985 0.228290 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 S P O O O C C C C C C C C C C C -0.005776 1.071562 -0.505654 -0.475405 -0.621013 -0.300216 0.555268 -0.157243 -0.078543 0.236405 0.230239 0.006504 0.004522 -0.006545 0.022755 0.023140 0.00000 5.61282659e-01 6.94288242e-02 -7.44254282e-01 2.36707186e+02 -7.25632273e+00 1.66176880e+02 8.96614042e+00 1.87556728e+01 1.32399847e+02 -23.1503 -8.8211 -0.0018 -0.0014 0.0015 4.2798 8.1962 15.8411 23.9281 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -20.6982 15.2009 23.3604 33.7949 47.0466 58.9108 72.1880 86.6503 95.0181 121.7937 144.2604 193.3724 201.1040 234.7320 243.0383 269.5846 277.7220 282.0533 291.8405 333.4488 380.0742 403.9041 409.8833 458.7187 485.5784 546.9696 602.3435 616.7426 636.4764 680.2110 706.1893 774.4016 804.7309 805.0272 814.6319 860.0773 865.2457 871.8317 880.0421 937.0407 985.3594 988.5628 1005.2194 1012.5319 1018.0757 1027.2456 1028.2467 1081.6410 1103.3046 1105.4545 1127.7927 1133.3374 1158.6546 1173.5561 1192.9126 1224.3522 1247.8289 1253.8650 1255.2058 1333.7493 1350.6034 1353.0557 1385.2922 1392.9835 1395.3972 1441.6681 1443.3353 1455.9602 1456.8884 1475.7268 1478.4814 1484.9941 1487.5707 1490.5844 1592.8666 1613.1030 2982.3415 2990.1344 2995.7087 2995.9867 3038.9971 3046.4071 3057.4845 3091.7357 3092.0544 3110.7776 3111.1799 3115.0961 3117.3634 3124.5846 3134.9308 3146.5556 3162.8954 2.2801 5.1104 2.6587 3.4695 3.5471 4.0055 2.1884 4.6253 5.3980 6.6539 5.5489 3.9613 5.7347 1.3124 1.2752 4.9220 3.4395 4.5819 9.8823 2.2327 4.9237 3.0160 5.3165 4.4548 11.2117 5.9465 4.4206 6.3032 6.3117 6.4005 1.7400 2.0269 1.0967 3.9073 1.0883 1.2968 3.5784 4.0093 1.6621 1.4253 1.4820 4.4204 1.3848 2.5466 3.0003 4.2041 2.6657 1.5716 2.2193 2.2771 1.3971 1.4102 1.0692 1.0508 1.1253 3.0411 1.1593 1.1500 1.1503 1.2604 1.2618 1.2544 8.3760 1.2423 1.2389 1.1741 2.0228 1.0402 1.0398 1.0551 1.0495 2.2859 1.0785 1.0818 6.0592 5.9302 1.0553 1.0527 1.0381 1.0399 1.0586 1.1077 1.1071 1.0981 1.0980 1.1021 1.1021 1.1048 1.0893 1.0875 1.0922 1.0963 1.1016 0.0006 0.0007 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