Gaussian 09 GINC-KIMIK2026 CBGUSER 000136553 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.12719999999996 0 1 AuxInfo=1/0/N:14,10,11,12,7,8,9,4,5,6,13,3,2,1/E:(2,3,4)(5,6,7)(8,9,10)/CRV:11.3,13.1/rA:32OO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s1s2s3;s1;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22924.inp" -scrdir="/scratch/" chk=000136553.chk nprocshared=4 mem=7GB #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 000136553 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 16 16 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 1 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 14 14 14 13 14 13 7 8 9 13 7 10 11 15 8 10 12 16 9 11 12 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 1.3634 1.4312 1.2235 1.5418 1.5417 1.5412 1.5018 1.5386 1.5385 1.5387 1.0956 1.5388 1.5384 1.5388 1.0956 1.5388 1.5387 1.5387 1.0957 1.0981 1.0981 1.0981 1.0976 1.0976 1.0981 1.0969 1.097 1.0969 1.0969 1.0969 1.097 1.0932 1.0941 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 13 7 7 7 8 8 9 7 7 7 10 10 11 8 8 8 10 10 12 9 9 9 11 11 12 3 3 3 4 4 18 3 3 3 5 5 20 3 3 3 6 6 22 4 4 4 5 5 24 4 4 4 6 6 26 5 5 5 6 6 28 1 1 2 1 1 1 30 30 31 1 3 3 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 14 8 9 13 9 13 13 10 11 15 11 15 15 10 12 16 12 16 16 11 12 17 12 17 17 4 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 5 24 25 24 25 25 6 26 27 26 27 27 6 28 29 28 29 29 2 3 3 30 31 32 31 32 32 115.4465 109.1145 109.1117 110.1126 109.112 110.1033 109.2646 109.1805 109.1518 109.7697 109.2047 109.7628 109.7531 109.1871 109.1371 109.7701 109.2123 109.7503 109.7657 109.1973 109.1884 109.7706 109.1635 109.7354 109.7677 110.0664 110.5999 110.553 109.5586 109.6005 106.3919 110.0613 110.2664 111.1992 109.9393 109.1212 106.1768 110.0395 111.2678 110.3357 109.0331 109.8985 106.1882 110.1087 109.9635 109.9344 109.9605 109.9436 106.877 110.111 109.9389 109.956 109.9492 109.9481 106.8846 110.113 109.9621 109.9378 109.9533 109.9437 106.8776 126.4162 109.5291 124.0547 108.1085 110.2356 110.2309 108.7359 108.7344 110.728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 14 14 13 13 13 8 8 8 9 9 9 13 13 13 7 7 7 9 9 9 13 13 13 7 7 7 8 8 8 13 13 13 7 7 8 8 9 9 10 10 10 11 11 11 15 15 15 7 7 7 11 11 11 15 15 15 7 7 7 10 10 10 15 15 15 10 10 10 12 12 12 16 16 16 8 8 8 12 12 12 16 16 16 8 8 8 10 10 10 16 16 16 11 11 11 12 12 12 17 17 17 9 9 9 12 12 12 17 17 17 9 9 9 11 11 11 17 17 17 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 13 13 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 2 3 30 31 32 4 18 19 4 18 19 4 18 19 5 20 21 5 20 21 5 20 21 6 22 23 6 22 23 6 22 23 1 2 1 2 1 2 3 18 19 3 18 19 3 18 19 5 24 25 5 24 25 5 24 25 6 26 27 6 26 27 6 26 27 3 20 21 3 20 21 3 20 21 4 24 25 4 24 25 4 24 25 6 28 29 6 28 29 6 28 29 3 22 23 3 22 23 3 22 23 4 26 27 4 26 27 4 26 27 5 28 29 5 28 29 5 28 29 0.0024 179.974 179.9978 61.2651 -61.2739 -59.5294 179.269 61.6941 59.6026 -61.599 -179.1739 179.5196 58.318 -59.2569 59.5193 -61.9373 -179.438 -59.6124 178.931 61.4303 -179.5239 59.0194 -58.4813 -59.5632 179.4744 61.8734 59.5703 -61.3921 -178.9931 179.9979 59.0356 -58.5655 -179.9811 -0.0087 59.6623 -120.3653 -60.1568 119.8156 59.6436 -178.5339 -62.1478 -59.6637 62.1589 178.5449 -179.9952 -58.1727 58.2134 -59.7447 61.5719 178.9787 59.5297 -179.1537 -61.7469 179.8898 -58.7936 58.6132 59.7198 -178.9922 -61.5778 -59.5724 61.7156 179.1299 -179.9384 -58.6505 58.7639 -59.6365 62.015 178.0836 59.6751 -178.6733 -62.6048 -179.9867 -58.3352 57.7334 59.7419 -61.5765 -178.9871 -59.5231 179.1585 61.7479 -179.8958 58.7858 -58.6247 -59.7375 61.572 178.9807 59.5584 -179.132 -61.7233 179.9216 -58.7688 58.6399 59.6427 -178.0634 -62.0545 -59.6461 62.6478 178.6567 179.9812 -57.7248 58.284 -59.7246 178.9936 61.5779 59.5797 -61.7021 -179.1178 179.9153 58.6335 -58.7822 59.7401 -61.5747 -178.9817 -59.5697 179.1156 61.7085 -179.8855 58.7998 -58.6073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6960 LenP2D= 24201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.25D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00741 0.00943 0.00949 0.00950 0.01091 0.01097 0.01106 0.01280 0.02175 0.02743 0.02745 0.03900 0.04101 0.04115 0.04321 0.04495 0.04539 0.04552 0.04636 0.04644 0.04660 0.04728 0.04755 0.05014 0.05016 0.05263 0.05288 0.06099 0.06217 0.06247 0.07152 0.07187 0.07423 0.07635 0.07738 0.07739 0.07750 0.07759 0.07778 0.07823 0.08619 0.08712 0.08720 0.09040 0.09307 0.09428 0.10000 0.10731 0.12648 0.14785 0.14813 0.16025 0.16091 0.20910 0.24947 0.24968 0.24989 0.25294 0.25582 0.25602 0.26165 0.26183 0.26225 0.28049 0.28447 0.28575 0.28612 0.29429 0.30543 0.33814 0.33890 0.33892 0.33896 0.33929 0.33959 0.34013 0.34021 0.34024 0.34028 0.34031 0.34033 0.34166 0.34175 0.34324 0.34343 0.34425 0.36394 0.39255 0.49444 0.82880 RFO step: Lambda=-4.25734339D-07. 1 2 0.00046143 0.00000028 0.00000034 0.00000032 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.65208 2.80025 2.36927 2.93855 2.95867 2.95899 2.88539 2.93116 2.93423 2.93413 2.09345 2.93271 2.93519 2.93437 2.09397 2.93274 2.93520 2.93445 2.09398 2.09106 2.09111 2.09450 2.08941 2.08951 2.09446 2.09496 2.09460 2.09460 2.09496 2.09464 2.09439 2.07687 2.08468 2.08467 2.01689 1.90671 1.90655 1.91482 1.89438 1.92119 1.91996 1.91339 1.91325 1.90148 1.91092 1.91242 1.91233 1.91334 1.91100 1.89978 1.91020 1.91555 1.91391 1.91341 1.91085 1.89976 1.91019 1.91564 1.91393 1.91682 1.91436 1.91435 1.92857 1.92848 1.86053 1.91495 1.91220 1.91016 1.91980 1.92992 1.87639 1.91492 1.91002 1.91221 1.92975 1.91982 1.87671 1.90951 1.91996 1.92166 1.92120 1.91982 1.87148 1.90956 1.92171 1.92001 1.91975 1.92114 1.87145 1.91119 1.92141 1.91892 1.92143 1.91886 1.87177 2.12529 1.94562 2.21227 1.82918 1.92593 1.92605 1.94097 1.94101 1.90027 0.00093 3.14039 3.14114 1.05007 -1.05087 -1.03475 3.12570 1.08786 1.03504 -1.08769 -3.12552 3.14093 1.01820 -1.01963 1.03212 -1.07720 -3.13054 -1.04525 3.12862 1.07528 3.13572 1.02641 -1.02694 -1.03210 3.13089 1.07724 1.04537 -1.07483 -3.12848 -3.13484 1.02814 -1.02551 3.13694 -0.00692 1.03823 -2.10564 -1.04850 2.09083 1.04885 -3.12013 -1.06529 -1.04921 1.06500 3.11983 3.14151 -1.02747 1.02737 -1.05013 1.06236 3.12120 1.04935 -3.12134 -1.06250 -3.13609 -1.02360 1.03524 1.05024 -3.12111 -1.06225 -1.04933 1.06251 3.12137 3.13605 -1.03530 1.02357 -1.04181 1.06290 3.13275 1.05394 -3.12453 -1.05469 -3.13723 -1.03251 1.03734 1.04858 -1.06316 -3.12164 -1.04766 3.12379 1.06531 3.13434 1.02260 -1.03587 -1.05028 1.06448 3.12289 1.04739 -3.12103 -1.06262 -3.13362 -1.01885 1.03956 1.04164 -3.13323 -1.06309 -1.05405 1.05426 3.12441 3.13719 -1.03768 1.03247 -1.04851 3.12164 1.06328 1.04758 -1.06545 -3.12381 -3.13435 1.03581 -1.02255 1.05033 -1.06442 -3.12281 -1.04733 3.12110 1.06272 3.13356 1.01880 -1.03958 -0.00009 -0.00011 -0.00026 0.00000 -0.00004 -0.00004 0.00019 0.00004 0.00002 0.00002 0.00002 0.00003 0.00004 0.00002 0.00002 0.00003 0.00004 0.00002 0.00002 0.00004 0.00005 0.00007 0.00007 0.00006 0.00008 0.00006 0.00005 0.00005 0.00006 0.00006 0.00005 0.00011 0.00002 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00005 0.00002 0.00003 -0.00001 -0.00002 -0.00004 -0.00004 0.00006 -0.00003 0.00004 0.00000 0.00003 -0.00003 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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00004 -0.00004 0.00004 -0.00004 0.00004 0.00000 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-0.00004 0.00011 0.00002 -0.00011 0.00004 -0.00006 -0.00012 -0.00006 -0.00008 -0.00011 -0.00005 -0.00007 -0.00006 0.00000 -0.00002 0.00000 -0.00009 -0.00011 0.00005 -0.00005 -0.00006 0.00005 -0.00004 -0.00006 0.00002 -0.00002 -0.00012 0.00004 0.00000 -0.00010 0.00011 0.00006 -0.00003 0.00012 0.00009 0.00006 0.00012 0.00008 0.00006 0.00007 0.00003 0.00000 0.00000 0.00009 0.00009 -0.00005 0.00004 0.00004 -0.00005 0.00004 0.00004 -0.00039 -0.00058 -0.00035 -0.00007 -0.00030 -0.00027 0.00071 0.00017 0.00007 0.00007 0.00004 0.00009 0.00013 0.00007 0.00003 0.00012 0.00013 0.00008 0.00002 0.00012 0.00013 0.00022 0.00020 0.00018 0.00022 0.00016 0.00014 0.00014 0.00016 0.00016 0.00015 0.00033 0.00008 0.00008 0.00029 -0.00008 -0.00009 -0.00003 0.00010 0.00003 0.00007 0.00001 0.00001 -0.00014 -0.00005 0.00009 0.00008 0.00004 -0.00008 -0.00002 0.00000 0.00010 -0.00003 0.00006 -0.00008 -0.00002 -0.00001 0.00007 -0.00002 0.00012 0.00007 0.00006 -0.00005 -0.00006 -0.00014 0.00012 0.00008 0.00011 0.00008 -0.00010 -0.00030 0.00010 0.00012 0.00006 -0.00008 0.00011 -0.00032 -0.00007 -0.00001 0.00006 -0.00002 0.00016 -0.00013 -0.00008 0.00005 -0.00001 0.00017 -0.00002 -0.00012 -0.00001 -0.00004 0.00009 -0.00004 0.00013 -0.00012 0.00018 -0.00020 0.00002 0.00032 0.00006 0.00004 -0.00049 -0.00049 0.00055 -0.00074 0.00090 -0.00003 0.00034 -0.00041 0.00001 -0.00005 0.00004 0.00002 -0.00004 0.00006 0.00003 -0.00003 0.00007 0.00001 -0.00021 0.00004 0.00011 -0.00011 0.00014 -0.00006 -0.00028 -0.00003 -0.00002 -0.00006 0.00022 -0.00012 -0.00016 0.00012 0.00003 -0.00001 0.00027 -0.00061 0.00112 -0.00051 0.00122 -0.00070 0.00104 -0.00003 0.00010 -0.00014 0.00002 0.00015 -0.00009 0.00000 0.00013 -0.00011 0.00020 0.00013 0.00001 0.00018 0.00012 -0.00001 0.00031 0.00024 0.00011 -0.00020 -0.00001 -0.00013 -0.00019 0.00001 -0.00011 -0.00032 -0.00012 -0.00024 -0.00004 0.00018 -0.00019 -0.00007 0.00015 -0.00022 -0.00017 0.00005 -0.00032 -0.00016 -0.00010 -0.00002 -0.00008 -0.00002 0.00006 -0.00009 -0.00003 0.00004 -0.00001 -0.00010 -0.00022 -0.00001 -0.00010 -0.00022 0.00008 -0.00001 -0.00013 0.00004 0.00021 -0.00017 0.00007 0.00023 -0.00015 0.00015 0.00032 -0.00006 0.00016 0.00004 0.00009 0.00009 -0.00003 0.00002 0.00011 -0.00002 0.00003 0.00002 0.00011 0.00020 0.00000 0.00009 0.00019 -0.00007 0.00002 0.00012 2.65169 2.79967 2.36892 2.93849 2.95837 2.95871 2.88610 2.93133 2.93430 2.93420 2.09350 2.93280 2.93532 2.93444 2.09400 2.93285 2.93533 2.93453 2.09400 2.09118 2.09124 2.09471 2.08961 2.08969 2.09468 2.09512 2.09473 2.09473 2.09512 2.09481 2.09454 2.07720 2.08476 2.08475 2.01718 1.90662 1.90646 1.91479 1.89448 1.92122 1.92003 1.91340 1.91326 1.90134 1.91087 1.91251 1.91241 1.91338 1.91091 1.89977 1.91020 1.91564 1.91388 1.91346 1.91077 1.89974 1.91019 1.91572 1.91391 1.91694 1.91443 1.91441 1.92852 1.92842 1.86039 1.91507 1.91228 1.91027 1.91988 1.92982 1.87610 1.91502 1.91014 1.91228 1.92967 1.91993 1.87639 1.90944 1.91995 1.92172 1.92119 1.91997 1.87135 1.90949 1.92177 1.92000 1.91992 1.92112 1.87133 1.91117 1.92137 1.91901 1.92139 1.91899 1.87165 2.12547 1.94543 2.21229 1.82950 1.92599 1.92609 1.94048 1.94051 1.90082 0.00019 3.14128 3.14111 1.05041 -1.05127 -1.03475 3.12565 1.08791 1.03506 -1.08773 -3.12547 3.14097 1.01818 -1.01957 1.03213 -1.07741 -3.13050 -1.04514 3.12851 1.07541 3.13567 1.02613 -1.02697 -1.03212 3.13083 1.07745 1.04525 -1.07499 -3.12836 -3.13481 1.02813 -1.02524 3.13633 -0.00580 1.03771 -2.10441 -1.04919 2.09186 1.04881 -3.12003 -1.06544 -1.04920 1.06514 3.11974 3.14150 -1.02734 1.02726 -1.04993 1.06249 3.12121 1.04953 -3.12123 -1.06251 -3.13578 -1.02336 1.03536 1.05003 -3.12112 -1.06238 -1.04952 1.06251 3.12126 3.13574 -1.03542 1.02333 -1.04186 1.06308 3.13255 1.05387 -3.12438 -1.05491 -3.13740 -1.03246 1.03701 1.04842 -1.06326 -3.12166 -1.04774 3.12377 1.06537 3.13425 1.02257 -1.03583 -1.05029 1.06439 3.12268 1.04738 -3.12113 -1.06284 -3.13354 -1.01886 1.03943 1.04168 -3.13303 -1.06326 -1.05399 1.05449 3.12426 3.13735 -1.03736 1.03241 -1.04835 3.12168 1.06337 1.04767 -1.06548 -3.12379 -3.13424 1.03579 -1.02252 1.05035 -1.06432 -3.12261 -1.04732 3.12120 1.06291 3.13349 1.01882 -1.03947 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000262 0.000032 0.002231 0.000461 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.955952e-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 1 1 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 14 14 14 13 14 13 7 8 9 13 7 10 11 15 8 10 12 16 9 11 12 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 1.4034 1.4818 1.2538 1.555 1.5657 1.5658 1.5269 1.5511 1.5527 1.5527 1.1078 1.5519 1.5532 1.5528 1.1081 1.5519 1.5532 1.5528 1.1081 1.1065 1.1066 1.1084 1.1057 1.1057 1.1083 1.1086 1.1084 1.1084 1.1086 1.1084 1.1083 1.099 1.1032 1.1032 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 13 7 7 7 8 8 9 7 7 7 10 10 11 8 8 8 10 10 12 9 9 9 11 11 12 3 3 3 4 4 18 3 3 3 5 5 20 3 3 3 6 6 22 4 4 4 5 5 24 4 4 4 6 6 26 5 5 5 6 6 28 1 1 2 1 1 1 30 30 31 1 3 3 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 14 8 9 13 9 13 13 10 11 15 11 15 15 10 12 16 12 16 16 11 12 17 12 17 17 4 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 5 24 25 24 25 25 6 26 27 26 27 27 6 28 29 28 29 29 2 3 3 30 31 32 31 32 32 115.5594 109.2463 109.2371 109.711 108.5401 110.076 110.0057 109.6292 109.6213 108.9466 109.4877 109.5736 109.5682 109.6262 109.492 108.8495 109.4466 109.7527 109.6592 109.6301 109.4839 108.848 109.446 109.7582 109.6601 109.8255 109.6847 109.6841 110.499 110.4939 106.6006 109.7185 109.5609 109.4441 109.9965 110.5763 107.5095 109.7169 109.4358 109.5617 110.5664 109.9977 107.5277 109.4067 110.0055 110.103 110.0769 109.9974 107.228 109.4098 110.1061 110.0083 109.9935 110.0735 107.2263 109.5029 110.0888 109.9458 110.0898 109.9428 107.2444 121.7703 111.4761 126.7535 104.8044 110.3479 110.3547 111.2094 111.2115 108.8776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 14 14 13 13 13 8 8 8 9 9 9 13 13 13 7 7 7 9 9 9 13 13 13 7 7 7 8 8 8 13 13 13 7 7 8 8 9 9 10 10 10 11 11 11 15 15 15 7 7 7 11 11 11 15 15 15 7 7 7 10 10 10 15 15 15 10 10 10 12 12 12 16 16 16 8 8 8 12 12 12 16 16 16 8 8 8 10 10 10 16 16 16 11 11 11 12 12 12 17 17 17 9 9 9 12 12 12 17 17 17 9 9 9 11 11 11 17 17 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 13 13 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 2 3 30 31 32 4 18 19 4 18 19 4 18 19 5 20 21 5 20 21 5 20 21 6 22 23 6 22 23 6 22 23 1 2 1 2 1 2 3 18 19 3 18 19 3 18 19 5 24 25 5 24 25 5 24 25 6 26 27 6 26 27 6 26 27 3 20 21 3 20 21 3 20 21 4 24 25 4 24 25 4 24 25 6 28 29 6 28 29 6 28 29 3 22 23 3 22 23 3 22 23 4 26 27 4 26 27 4 26 27 5 28 29 5 28 29 5 28 0.0534 179.9309 179.9742 60.1646 -60.2101 -59.2869 179.0895 62.33 59.3037 -62.32 -179.0794 179.9623 58.3387 -58.4207 59.1359 -61.719 -179.3669 -59.8884 179.2568 61.6088 179.6637 58.8088 -58.8391 -59.1348 179.3866 61.721 59.8953 -61.5834 -179.2489 -179.6132 58.9081 -58.7574 179.7335 -0.3966 59.486 -120.644 -60.0744 119.7955 60.0945 -178.7702 -61.0368 -60.1155 61.0198 178.7532 179.9952 -58.8695 58.864 -60.1681 60.8689 178.8318 60.1233 -178.8397 -60.8768 -179.6848 -58.6478 59.3151 60.1741 -178.8266 -60.8624 -60.1221 60.8772 178.8414 179.6827 -59.3181 58.6462 -59.6916 60.8997 179.4932 60.3862 -179.0226 -60.429 -179.7498 -59.1586 59.435 60.0791 -60.9147 -178.8568 -60.0264 178.9798 61.0377 179.5846 58.5909 -59.3512 -60.1767 60.9905 178.9286 60.0109 -178.822 -60.8839 -179.5431 -58.376 59.5621 59.6816 -179.5209 -60.9103 -60.3928 60.4047 179.0153 179.748 -59.4546 59.156 -60.0754 178.857 60.9215 60.0221 -61.0456 -178.981 -179.5849 59.3475 -58.5879 60.1795 -60.9871 -178.9239 -60.0075 178.826 60.8891 179.5396 58.3731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 AuxInfo=1/0/N:14,10,11,12,7,8,9,4,5,6,13,3,2,1/E:(2,3,4)(5,6,7)(8,9,10)/CRV:11.3,13.1/rA:32OO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s1s2s3;s1;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310071 0.000000 2.341643 2.410474 0.000000 4.865458 4.277679 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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 H 1S 2S 16 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|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 1.13230 0.85933 0.94683 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0.09132 0.07284 0.20287 1.17427 0.81432 0.75034 0.65856 0.69773 0.98690 0.98498 0.05390 0.20333 0.19863 0.52377 0.26905 0.52371 0.26906 0.52369 0.26910 0.51740 0.25683 0.51746 0.25712 0.51920 0.27013 0.51721 0.24821 0.51719 0.24758 0.51922 0.26973 0.51991 0.27915 0.52007 0.27819 0.52012 0.27809 0.51991 0.27912 0.51991 0.27878 0.51990 0.27629 0.51655 0.24883 0.51469 0.24633 0.51466 0.24643 -0.1898 1.9569 0.0024 1.9660 -78.0157 -88.6453 -82.4926 7.1815 0.0192 0.0130 5.0355 -5.5941 0.5586 7.1815 0.0192 0.0130 49.3819 3.8449 -0.0832 -8.4227 24.6680 0.0118 6.6266 -3.3849 -0.0212 0.0422 -1963.1389 -666.8559 -529.8401 74.2476 -0.2166 19.3148 -0.0536 0.0093 0.0701 -500.1448 -451.2200 -196.1081 0.1195 0.0226 -11.1899 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 0 176.12719999999996 AuxInfo=1/0/N:14,10,11,12,7,8,9,4,5,6,13,3,2,1/E:(2,3,4)(5,6,7)(8,9,10)/CRV:11.3,13.1/rA:32OO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s1s2s3;s1;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322580 0.000000 2.422813 2.488832 0.000000 4.963167 4.377177 2.541668 0.000000 4.356437 4.867229 2.549386 2.534998 0.000000 4.359532 4.862656 2.549511 2.535007 2.536245 0.000000 3.775219 2.838996 1.555015 1.551102 2.976359 2.976284 0.000000 2.926527 3.549513 1.565659 2.975937 1.551923 2.975926 2.544486 0.000000 2.931038 3.543251 1.565828 2.976021 2.975816 1.551937 2.544479 2.542074 0.000000 5.224859 5.047017 2.984305 1.552725 1.553238 2.973898 2.536733 2.537775 3.589823 0.000000 5.227383 5.042536 2.984345 1.552674 2.973865 1.553241 2.536566 3.589787 2.537851 2.535805 0.000000 4.653068 5.471846 2.988975 2.972233 1.552802 1.552844 3.588820 2.535323 2.535240 2.535686 2.535713 0.000000 1.403422 1.253762 1.526884 3.889698 3.900128 3.899533 2.520130 2.534536 2.533588 4.378981 4.378384 4.385822 0.000000 1.481827 2.716419 3.791306 6.291443 5.788600 5.790014 4.961412 4.301604 4.303431 6.606518 6.607699 6.128851 2.441292 0.000000 5.883802 4.946692 3.499723 1.107809 3.499617 3.499575 2.179218 3.976549 3.976616 2.188776 2.188660 3.976242 4.691455 7.130691 0.000000 4.989684 5.676455 3.508236 3.501192 1.108080 3.501335 3.977015 2.178874 3.975409 2.191741 3.979107 2.190151 4.704518 6.355741 4.349231 0.000000 4.994274 5.669707 3.508373 3.501230 3.501337 1.108085 3.976924 3.975528 2.178870 3.979156 2.191817 2.190203 4.703642 6.357904 4.349209 4.349544 0.000000 4.056702 2.753828 2.191282 2.198285 3.986755 3.375357 1.106542 3.510342 2.794917 3.506676 2.792114 4.341642 2.747075 5.077486 2.516224 5.030239 4.193332 0.000000 4.054508 2.759443 2.191295 2.198242 3.375626 3.986782 1.106570 2.795077 3.510409 2.792375 3.506520 4.341796 2.747741 5.076461 2.516126 4.193647 5.030238 1.774427 0.000000 3.271605 3.501251 2.200397 3.369512 2.193933 3.985275 2.791481 1.108360 3.510383 2.785410 4.338813 3.503468 2.766216 4.430073 4.186676 2.510751 5.028588 3.797725 2.584399 0.000000 2.583696 3.915046 2.196888 3.981973 2.199341 3.366322 3.505409 1.105669 2.780599 3.507575 4.335516 2.786331 2.763576 3.907842 5.026120 2.519996 4.181960 4.355203 3.798046 1.785601 0.000000 2.588943 3.909507 2.196968 3.981929 3.365813 2.199267 3.505404 2.780322 1.105722 4.335248 3.507605 2.785881 2.762820 3.910035 5.026102 4.181383 2.519991 3.798019 4.355265 3.789693 2.560270 0.000000 3.278382 3.490227 2.200543 3.369707 3.985200 2.193947 2.791474 3.510337 1.108342 4.338942 2.785599 3.503414 2.764598 4.432962 4.186865 5.028493 2.510735 2.584242 3.797725 4.364226 3.789856 1.785836 0.000000 5.451288 5.032138 3.375665 2.194936 2.196305 3.984441 2.784834 2.787202 4.341234 1.108603 3.504130 3.504726 4.538005 6.718594 2.519440 2.523521 5.032102 3.794541 2.581898 2.575000 3.799665 5.059005 5.064530 0.000000 6.238767 6.127474 3.995592 2.196048 2.195142 3.368204 3.504920 3.505149 4.339064 1.108414 2.784535 2.784008 5.442261 7.651693 2.525136 2.527102 4.192682 4.361566 3.802328 3.794622 4.361738 5.060730 5.062635 1.784785 0.000000 6.240910 6.123736 3.995629 2.196042 3.368213 2.195093 3.504816 4.339060 3.505176 2.784572 1.108413 2.784030 5.441777 7.652726 2.525072 4.192672 2.527106 3.802124 4.361483 5.062532 5.061038 4.361665 3.794761 3.794536 2.573210 0.000000 5.455441 5.024438 3.375739 2.194928 3.984406 2.196266 2.784622 4.341191 2.787295 3.504166 1.108606 3.504734 4.537027 6.720587 2.519343 5.032056 2.523540 2.581558 3.794288 5.064406 5.059260 3.799853 2.575240 4.357610 3.794526 1.784766 0.000000 4.475547 5.747512 3.385033 3.983355 2.195951 2.195999 4.341617 2.784966 2.784838 3.504736 3.504770 1.108437 4.551924 5.891775 5.029810 2.520409 2.520459 5.067934 5.068114 3.795263 2.577330 2.576757 3.795122 4.359501 3.793767 3.793788 4.359511 0.000000 5.761168 6.485595 3.997946 3.364533 2.194010 2.194008 4.336290 3.502813 3.502737 2.781776 2.781801 1.108301 5.446954 7.237145 4.186893 2.525796 2.525814 5.064397 5.064546 4.355895 3.797706 3.797279 4.355865 3.792574 2.569733 2.569758 3.792578 1.784749 0.000000 2.058142 3.783175 4.479856 7.020990 6.202377 6.206163 5.804025 4.775381 4.780195 7.210040 7.213244 6.417082 3.321244 1.099032 7.935328 6.660755 6.666746 5.988256 5.985646 4.984529 4.144154 4.149871 4.992290 7.379546 8.208196 8.211046 7.384913 5.992646 7.511226 0.000000 2.132985 2.700115 4.143999 6.533612 6.042566 6.408023 5.139942 4.495435 4.976849 6.755755 7.084402 6.632410 2.734086 1.103166 7.295500 6.526798 7.099424 5.321475 5.013525 4.345949 4.202225 4.717322 5.168612 6.685356 7.837492 8.126616 7.246404 6.472092 7.729652 1.817166 0.000000 2.133066 2.700150 4.143566 6.534675 6.405619 6.039703 5.142210 4.974795 4.492620 7.084257 6.755198 6.628539 2.734518 1.103160 7.297802 7.096448 6.522974 5.016993 5.325134 5.168208 4.712991 4.197185 4.344170 7.247313 8.126071 7.836570 6.685645 6.466569 7.725851 1.817185 1.794835 0.000000 1.3824918 0.5064857 0.4793171 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= 175 175 175 175 175 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6950 LenP2D= 24075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.39D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 175 175 175 175 175 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -617.384695732466 -617.500047075098 -0.115351342632 -617.632871212125 -0.132824137027 -616.724569512535 0.908301699589 -617.612684426768 -0.888114914233 -617.722341669766 -0.109657242998 -617.722942963859 -0.000601294093 -617.723057344523 -0.000114380664 -617.723071979286 -0.000014634763 -617.722475708227 0.000596271058 -617.722476812474 -0.000001104246 -617.722476544485 0.000000267989 -617.722476902094 -0.000000357609 -617.722476917217 -0.000000015123 -617.722476918290 -0.000000001073 -617.722476918308 -0.000000000017 -617.722476918336 -0.000000000028 -617.722476918 17 6.154045405203e+02 -3.445041610332e+03 1.209349724165e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.46760600e-02 7.69889525e-01 9.55877513e-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 8 8 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 -0.000483799 0.018119874 -0.000114582 0.032125760 -0.033999040 0.000292858 -0.006048232 -0.001490580 0.000480475 0.002269862 0.005331668 0.000054780 0.000047171 -0.003610480 0.003328760 -0.000291934 -0.003758679 -0.003150988 -0.003135127 -0.004493305 -0.000004438 -0.002589685 0.007001182 -0.007281823 -0.003977281 0.007580464 0.007791252 -0.003328038 -0.001185742 -0.001846805 -0.003104166 -0.001225602 0.001849228 -0.001028431 0.002812078 -0.000021209 -0.038094062 0.012560016 -0.001236054 0.023280825 0.004865149 0.000134569 -0.002806116 -0.006849984 -0.000008131 -0.001089836 0.004028803 -0.006386882 -0.001042011 0.003976644 0.006367555 0.003333074 -0.002052029 0.004323990 0.003248991 -0.002088698 -0.004399839 0.001503685 -0.004972241 -0.005159361 0.004371085 0.004087862 0.002620025 0.004415444 0.003950356 -0.002715139 0.001578134 -0.005024882 0.005051647 0.001825390 -0.004054863 -0.006379859 -0.007644482 0.001070519 -0.000227547 -0.007710126 0.001086503 0.000293975 0.001866823 -0.004100953 0.006331538 0.003514028 0.006965749 -0.000030327 -0.007386051 0.001102542 0.000053360 -0.002151554 0.006114945 -0.000017815 0.004277698 -0.005891687 -0.003022989 0.004252959 -0.005855592 0.003029776 0.038094062 0.007958343 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -617.732128311293 -617.732170899204 -0.000042587911 -617.732169741714 0.000001157490 -617.731737628270 0.000432113444 -617.731738328613 -0.000000700343 -617.731737932029 0.000000396584 -617.731738487161 -0.000000555132 -617.731738506175 -0.000000019013 -617.731738507212 -0.000000001038 -617.731738507298 -0.000000000085 -617.731738507323 -0.000000000025 -617.731738507 11 6.145612333578e+02 -3.414833121822e+03 1.194809667330e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.800557 -18.753494 -10.016231 -9.946740 -9.919172 -9.896324 -9.896278 -9.893694 -9.890074 -9.889956 -9.884631 -9.883569 -9.883554 -9.883093 -1.000145 -0.921704 -0.788621 -0.710920 -0.690867 -0.689471 -0.650575 -0.597440 -0.595355 -0.554058 -0.521066 -0.519348 -0.489884 -0.465639 -0.430467 -0.417110 -0.407182 -0.397768 -0.397196 -0.392804 -0.382165 -0.370377 -0.357199 -0.355629 -0.350713 -0.341297 -0.340073 -0.329912 -0.302126 -0.285897 -0.284461 -0.281156 -0.280887 -0.279736 -0.255928 -0.250705 -0.238836 -0.238310 -0.215601 -0.040680 0.041645 0.077282 0.088867 0.106117 0.107009 0.114412 0.119385 0.121012 0.134034 0.136810 0.141496 0.146671 0.156616 0.156678 0.162073 0.174338 0.179651 0.187094 0.189414 0.195554 0.198673 0.198841 0.205478 0.208798 0.214085 0.220265 0.229636 0.233402 0.234101 0.237730 0.251287 0.262451 0.276130 0.277759 0.280904 0.295158 0.296002 0.305197 0.306161 0.325294 0.329202 0.349655 0.358318 0.359920 0.380363 0.387254 0.401456 0.415276 0.429859 0.457816 0.462380 0.467261 0.470974 0.471199 0.499216 0.506796 0.510418 0.521770 0.531554 0.542606 0.544254 0.555963 0.565793 0.591386 0.687002 0.689604 0.704266 0.711750 0.719812 0.752136 0.773827 0.818237 0.833798 0.841245 0.851414 0.853341 0.883071 0.907982 0.932525 0.946484 0.951901 0.998654 1.044111 1.049514 1.051023 1.055415 1.058497 1.068919 1.082729 1.101124 1.136859 1.154927 1.167014 1.196302 1.205836 1.216775 1.234007 1.243748 1.254494 1.278114 1.363904 1.381556 1.400649 1.466533 1.490221 1.513149 1.669386 1.763937 22.407172 22.511696 22.534525 22.596968 22.602623 22.632902 22.680854 22.683690 22.689806 22.697499 22.705288 22.721069 41.515840 41.565522 29.115882 29.116900 15.955457 15.958487 15.957604 15.958902 15.958963 15.958861 15.956826 15.956882 15.957449 15.957201 15.957744 15.956704 2.484843 2.824133 1.265220 1.463389 1.389957 1.393148 1.624363 1.421192 1.437199 1.556607 1.306641 1.328020 1.705528 1.005972 1.459342 1.287831 1.709446 1.028625 1.008570 1.285249 1.511734 1.148193 1.339871 1.108220 1.238743 1.125629 1.111028 1.433694 2.028245 1.331526 1.344633 1.366842 1.342019 1.263208 1.554694 2.253720 1.379184 1.360917 2.329378 2.312462 1.862804 1.212673 1.181741 1.052073 1.066097 1.131417 1.153325 1.141526 0.938107 1.298372 1.256747 1.336851 1.289994 1.518945 1.693916 1.308887 1.235228 1.289652 1.417436 1.338645 1.379046 1.614003 1.139698 1.349681 1.571612 1.723363 1.550655 1.317199 1.586975 1.454444 1.525735 1.547997 1.574344 1.597265 1.478049 1.902939 1.057423 1.168493 1.559159 1.295930 1.691503 1.585658 1.840754 2.084979 2.390433 1.944560 1.722638 1.946848 1.781487 2.833035 2.243148 2.198249 2.343422 2.224776 2.509184 2.193550 2.193573 2.250921 2.307962 2.343372 2.567754 2.307959 2.030552 2.004204 1.362634 2.455799 1.622413 2.394273 1.533859 2.209606 2.139852 2.322454 2.805053 2.244569 2.863623 2.644549 2.387021 2.781967 2.933256 3.135567 3.134632 3.022910 2.957430 3.150486 3.156356 2.749661 2.864944 3.091270 2.748319 2.898845 2.811333 2.774659 2.788431 2.801578 2.746546 2.751068 2.849971 2.739176 2.746165 2.876089 3.071112 2.861678 3.008155 3.281630 3.011356 3.085862 5.043343 5.428671 57.412541 57.391306 57.414754 57.417721 57.417773 57.405646 57.403131 57.400180 57.353738 57.387138 57.389770 57.392277 105.849507 105.839522 6.145612333578D+02 PT1311S 2017-07-10T18:02:05.000+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 O O 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 -0.245913 -0.200358 0.317499 -0.108433 -0.108696 -0.108919 -0.557602 -0.551228 -0.551787 -0.459076 -0.459258 -0.461884 0.131204 -0.522973 0.207180 0.207229 0.207212 0.225768 0.225418 0.210671 0.234587 0.235237 0.211050 0.200939 0.201741 0.201783 0.200972 0.201309 0.203813 0.234624 0.238982 0.238910 0.00000 -9.89632 -9.89628 -9.89369 -9.89007 -9.88996 -9.88463 -9.88357 -9.88355 -9.88309 -1.00015 -0.92170 -0.78862 -0.71092 -0.69087 -0.68947 -0.65057 -0.59744 -0.59536 -0.55406 -0.52107 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1.16701 1.19630 1.20584 1.21677 1.23401 1.24375 1.25449 1.27811 1.36390 1.38156 1.40065 1.46653 1.49022 1.51315 1.66939 1.76394 22.40717 22.51170 22.53453 22.59697 22.60262 22.63290 22.68085 22.68369 22.68981 22.69750 22.70529 22.72107 41.51584 41.56552 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80056 -18.75349 -10.01623 -9.94674 -9.91917 -9.89632 -9.89628 -9.89369 -9.89007 -9.88996 -9.88463 -9.88357 -9.88355 -9.88309 -1.00015 -0.92170 -0.78862 -0.71092 -0.69087 -0.68947 -0.65057 -0.59744 -0.59536 -0.55406 -0.52107 -0.51935 -0.48988 -0.46564 -0.43047 -0.41711 -0.40718 -0.39777 -0.39720 -0.39280 -0.38216 -0.37038 -0.35720 -0.35563 -0.35071 -0.34130 -0.34007 -0.32991 -0.30213 -0.28590 -0.28446 -0.28116 -0.28089 -0.27974 -0.25593 -0.25070 -0.23884 -0.23831 -0.21560 -0.04068 0.04165 0.07728 0.08887 0.10612 0.10701 0.11441 0.11938 0.12101 0.13403 0.13681 0.14150 0.14667 0.15662 0.15668 0.16207 0.17434 0.17965 0.18709 0.18941 0.19555 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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 H 1S 2S 16 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|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 1.13241 0.85927 0.95040 0.89861 1.00300 1.15030 1.25984 0.19980 0.34908 0.47784 1.13253 0.85916 0.97594 0.85526 1.25843 1.10852 1.01115 0.37222 0.27476 0.37670 1.17433 0.81388 0.72155 0.54847 0.83735 0.88485 0.86757 -0.03295 -0.06367 -0.04695 1.17433 0.81413 0.71917 0.59073 0.86252 0.89654 0.85193 0.05134 0.12560 0.01175 1.17433 0.81414 0.71979 0.58796 0.85113 0.86887 0.88967 0.02785 0.05260 0.11246 1.17433 0.81414 0.71980 0.58796 0.85098 0.86864 0.89001 0.02768 0.05197 0.11342 1.17429 0.81414 0.71927 0.66603 0.86485 0.86772 0.92898 0.07587 0.13198 0.29147 1.17430 0.81413 0.72018 0.67351 0.87685 0.90804 0.86980 0.10743 0.22558 0.15420 1.17430 0.81413 0.72021 0.67356 0.87692 0.90834 0.86929 0.10791 0.22595 0.15332 1.17430 0.81420 0.72071 0.64724 0.90194 0.86789 0.88498 0.19429 0.09156 0.15158 1.17430 0.81420 0.72071 0.64723 0.90203 0.86808 0.88472 0.19444 0.09222 0.15074 1.17430 0.81420 0.72083 0.64730 0.91027 0.88899 0.85586 0.21091 0.17288 0.05445 1.17468 0.81370 0.80424 0.29190 0.91842 0.79709 0.70667 0.07883 0.06944 0.20615 1.17437 0.81432 0.75117 0.67147 0.67187 0.97975 0.97742 0.05940 0.19919 0.20382 0.51871 0.28159 0.51848 0.28149 0.51848 0.28144 0.51363 0.26543 0.51366 0.26578 0.51454 0.28102 0.51341 0.25630 0.51342 0.25662 0.51454 0.28082 0.51485 0.28934 0.51504 0.28858 0.51504 0.28857 0.51485 0.28931 0.51493 0.28839 0.51506 0.28808 0.51349 0.25641 0.51008 0.24970 0.51008 0.24973 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 O O 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 -0.280531 -0.224663 0.295580 -0.098040 -0.098791 -0.098920 -0.534599 -0.524033 -0.523926 -0.448685 -0.448662 -0.449984 0.138883 -0.502754 0.199701 0.200030 0.200087 0.220941 0.220563 0.204440 0.230284 0.229966 0.204647 0.195812 0.196377 0.196391 0.195844 0.196684 0.196856 0.230098 0.240215 0.240188 0.00000 -1.91488627e-01 7.16754934e-01 -7.68089045e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4867 1.8218 -0.0020 1.8857 -78.0570 -88.8354 -82.7419 6.8667 -0.0264 0.0108 5.1544 -5.6239 0.4695 6.8667 -0.0264 0.0108 51.3842 2.9508 -0.1820 -9.0099 23.7559 -0.1688 5.8302 -4.2600 -0.0625 0.0105 -2036.1500 -675.1201 -538.7132 75.9954 0.8595 21.4193 0.1317 1.5057 0.2323 -521.6768 -471.7945 -199.4701 0.0440 0.4813 -10.9136 0 -617.7317385 7.488E-9 7.595E-5 3.8321641,-4.1812597,0.3490956,5.1052161,-0.0196226,0.0080464 C01 [X(C12H18O2)] -0.1914886 0.7167549 -0.0007681 @ 0.000047164 -0.000093236 -0.000051351 -0.000124098 0.000233390 -0.000077194 -0.000190447 0.000121592 -0.000055363 -0.000020729 0.000001979 -0.000002764 0.000012568 0.000007309 -0.000018919 0.000010568 -0.000001489 0.000007474 0.000019063 0.000074012 0.000003712 -0.000047253 -0.000082190 0.000136859 -0.000034582 -0.000063027 -0.000132221 0.000000341 0.000016766 0.000041940 -0.000005865 0.000014108 -0.000039693 0.000007102 -0.000050805 0.000000501 0.000376258 -0.000216274 0.000195231 -0.000179194 -0.000132732 -0.000003474 0.000010823 -0.000031082 -0.000002468 -0.000000746 0.000015559 -0.000010527 0.000000226 0.000009001 0.000011674 0.000016032 -0.000032503 0.000026701 0.000015298 -0.000033609 -0.000033553 0.000036461 -0.000016769 -0.000065655 0.000034369 0.000061384 -0.000018582 0.000029590 0.000046556 0.000024904 0.000040945 -0.000021177 0.000066200 0.000008575 -0.000030269 -0.000051340 -0.000048507 -0.000009853 -0.000013716 -0.000050492 -0.000012984 0.000008629 0.000008367 -0.000033951 0.000046955 0.000017432 0.000051540 0.000001596 -0.000053879 0.000020272 -0.000002125 0.000065514 0.000097063 0.000001369 0.000002570 0.000047019 -0.000051489 -0.000003476 0.000044399 0.000056689 176.12719999999996 AuxInfo=1/0/N:14,10,11,12,7,8,9,4,5,6,13,3,2,1/E:(2,3,4)(5,6,7)(8,9,10)/CRV:11.3,13.1/rA:32OO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s1s2s3;s1;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000136553 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:14,10,11,12,7,8,9,4,5,6,13,3,2,1/E:(2,3,4)(5,6,7)(8,9,10)/CRV:11.3,13.1/rA:32OO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s1s2s3;s1;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12958.inp" -scrdir="/scratch/" chk=000136553-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 000136553 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 16 16 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000351 0.000077 0.016760 0.002957 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.834739e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 987.7305340710 176 408 176 53 53 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 32 32 32 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 0 176.12719999999996 AuxInfo=1/0/N:14,10,11,12,7,8,9,4,5,6,13,3,2,1/E:(2,3,4)(5,6,7)(8,9,10)/CRV:11.3,13.1/rA:32OO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s1s2s3;s1;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322580 0.000000 2.422813 2.488832 0.000000 4.963166 4.377177 2.541667 0.000000 4.356438 4.867229 2.549386 2.534998 0.000000 4.359531 4.862656 2.549510 2.535007 2.536244 0.000000 3.775218 2.838995 1.555015 1.551102 2.976359 2.976283 0.000000 2.926527 3.549513 1.565660 2.975937 1.551923 2.975925 2.544486 0.000000 2.931037 3.543251 1.565828 2.976021 2.975816 1.551936 2.544479 2.542074 0.000000 5.224859 5.047018 2.984305 1.552725 1.553238 2.973898 2.536733 2.537776 3.589823 0.000000 5.227383 5.042535 2.984345 1.552673 2.973865 1.553241 2.536566 3.589786 2.537851 2.535804 0.000000 4.653068 5.471845 2.988976 2.972232 1.552802 1.552843 3.588819 2.535322 2.535240 2.535685 2.535712 0.000000 1.403422 1.253762 1.526884 3.889698 3.900129 3.899533 2.520130 2.534537 2.533589 4.378982 4.378384 4.385823 0.000000 1.481827 2.716419 3.791306 6.291443 5.788600 5.790013 4.961412 4.301603 4.303431 6.606518 6.607699 6.128851 2.441291 0.000000 5.883802 4.946692 3.499723 1.107809 3.499617 3.499575 2.179218 3.976549 3.976617 2.188776 2.188659 3.976241 4.691456 7.130691 0.000000 4.989684 5.676455 3.508236 3.501191 1.108080 3.501335 3.977015 2.178874 3.975409 2.191741 3.979108 2.190152 4.704519 6.355740 4.349231 0.000000 4.994273 5.669706 3.508373 3.501230 3.501337 1.108085 3.976924 3.975527 2.178870 3.979155 2.191817 2.190202 4.703642 6.357904 4.349208 4.349544 0.000000 4.056701 2.753827 2.191282 2.198286 3.986756 3.375358 1.106543 3.510342 2.794918 3.506676 2.792113 4.341642 2.747075 5.077486 2.516225 5.030239 4.193332 0.000000 4.054508 2.759443 2.191295 2.198241 3.375626 3.986782 1.106570 2.795078 3.510409 2.792376 3.506520 4.341796 2.747742 5.076461 2.516126 4.193647 5.030238 1.774427 0.000000 3.271605 3.501251 2.200397 3.369511 2.193933 3.985274 2.791481 1.108360 3.510383 2.785410 4.338812 3.503468 2.766216 4.430073 4.186677 2.510750 5.028587 3.797725 2.584400 0.000000 2.583696 3.915045 2.196888 3.981973 2.199342 3.366321 3.505409 1.105669 2.780599 3.507576 4.335516 2.786332 2.763575 3.907841 5.026121 2.519997 4.181960 4.355203 3.798046 1.785601 0.000000 2.588943 3.909507 2.196968 3.981928 3.365812 2.199266 3.505403 2.780321 1.105721 4.335247 3.507605 2.785880 2.762820 3.910035 5.026102 4.181383 2.519991 3.798019 4.355265 3.789692 2.560270 0.000000 3.278382 3.490227 2.200543 3.369706 3.985200 2.193946 2.791473 3.510337 1.108342 4.338942 2.785598 3.503414 2.764598 4.432962 4.186864 5.028494 2.510734 2.584242 3.797724 4.364226 3.789856 1.785837 0.000000 5.451288 5.032138 3.375665 2.194936 2.196306 3.984441 2.784834 2.787203 4.341234 1.108604 3.504130 3.504726 4.538005 6.718594 2.519441 2.523521 5.032103 3.794541 2.581898 2.575000 3.799665 5.059005 5.064530 0.000000 6.238768 6.127474 3.995593 2.196048 2.195142 3.368204 3.504920 3.505150 4.339064 1.108414 2.784536 2.784009 5.442261 7.651693 2.525136 2.527102 4.192683 4.361567 3.802328 3.794622 4.361738 5.060731 5.062635 1.784786 0.000000 6.240910 6.123736 3.995630 2.196042 3.368213 2.195093 3.504816 4.339060 3.505176 2.784572 1.108413 2.784030 5.441778 7.652725 2.525072 4.192673 2.527106 3.802124 4.361483 5.062532 5.061039 4.361665 3.794760 3.794537 2.573210 0.000000 5.455441 5.024439 3.375739 2.194929 3.984407 2.196266 2.784623 4.341191 2.787296 3.504166 1.108606 3.504734 4.537028 6.720588 2.519343 5.032056 2.523540 2.581559 3.794289 5.064406 5.059261 3.799853 2.575240 4.357610 3.794527 1.784766 0.000000 4.475546 5.747512 3.385034 3.983355 2.195950 2.195999 4.341617 2.784965 2.784838 3.504736 3.504770 1.108438 4.551924 5.891775 5.029810 2.520409 2.520459 5.067934 5.068114 3.795262 2.577330 2.576757 3.795122 4.359502 3.793767 3.793788 4.359511 0.000000 5.761168 6.485595 3.997946 3.364533 2.194010 2.194008 4.336290 3.502813 3.502737 2.781776 2.781801 1.108301 5.446955 7.237145 4.186893 2.525797 2.525814 5.064397 5.064546 4.355895 3.797706 3.797278 4.355865 3.792575 2.569734 2.569759 3.792579 1.784748 0.000000 2.058142 3.783175 4.479855 7.020989 6.202377 6.206162 5.804024 4.775380 4.780195 7.210039 7.213244 6.417081 3.321244 1.099032 7.935328 6.660754 6.666746 5.988255 5.985646 4.984529 4.144153 4.149871 4.992290 7.379545 8.208196 8.211046 7.384914 5.992646 7.511225 0.000000 2.132984 2.700114 4.143998 6.533611 6.042566 6.408022 5.139941 4.495434 4.976848 6.755755 7.084401 6.632410 2.734085 1.103165 7.295500 6.526797 7.099424 5.321474 5.013525 4.345949 4.202224 4.717322 5.168612 6.685356 7.837492 8.126616 7.246404 6.472091 7.729651 1.817166 0.000000 2.133066 2.700150 4.143566 6.534675 6.405620 6.039703 5.142210 4.974795 4.492621 7.084258 6.755198 6.628539 2.734518 1.103161 7.297803 7.096448 6.522974 5.016993 5.325134 5.168209 4.712991 4.197185 4.344171 7.247313 8.126071 7.836571 6.685646 6.466569 7.725852 1.817185 1.794835 0.000000 C12H18O2 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 0 176.12719999999996 AuxInfo=1/0/N:14,10,11,12,7,8,9,4,5,6,13,3,2,1/E:(2,3,4)(5,6,7)(8,9,10)/CRV:11.3,13.1/rA:32OO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s1s2s3;s1;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3824921 0.5064857 0.4793171 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= 7260 NPrTT= 36394 LenC2= 6950 LenP2D= 24075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.39D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 175 175 175 175 175 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -617.407519755849 -617.514011618148 -0.106491862299 -617.612804656433 -0.098793038285 -616.655232553620 0.957572102814 -617.620974880027 -0.965742326408 -617.729082510910 -0.108107630883 -617.731852194582 -0.002769683672 -617.732089829436 -0.000237634854 -617.732114972315 -0.000025142879 -617.731729497128 0.000385475187 -617.731730026859 -0.000000529731 -617.731729648092 0.000000378767 -617.731730343172 -0.000000695080 -617.731730355371 -0.000000012199 -617.731730356476 -0.000000001105 -617.731730356605 -0.000000000129 -617.731730356593 0.000000000012 -617.731730357 17 6.145612854557e+02 -3.414833296658e+03 1.194809746775e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 402653184 MDV= 281225559 LenX= 281225559 LenY= 281194142 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= 15576 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095534. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.58D-15 1.01D-09 XBig12= 1.35D+02 5.34D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.58D-15 1.01D-09 XBig12= 6.30D+01 2.85D+00. 96 vectors produced by pass 2 Test12= 6.58D-15 1.01D-09 XBig12= 1.14D-01 3.10D-02. 96 vectors produced by pass 3 Test12= 6.58D-15 1.01D-09 XBig12= 3.88D-05 7.27D-04. 53 vectors produced by pass 4 Test12= 6.58D-15 1.01D-09 XBig12= 2.00D-09 4.84D-06. 3 vectors produced by pass 5 Test12= 6.58D-15 1.01D-09 XBig12= 7.23D-14 3.29D-08. 1 vectors produced by pass 6 Test12= 6.58D-15 1.01D-09 XBig12= 1.17D-16 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 441 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.981 1.400 118.273 0.002 -0.001 108.668 206.743 -3.769 220.330 0.013 0.015 180.529 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1801.300S 2017-07-10T18:09:52.000+02:00 -18.80056 -18.75349 -10.01623 -9.94674 -9.91917 -9.89632 -9.89628 -9.89369 -9.89007 -9.88996 -9.88463 -9.88357 -9.88355 -9.88309 -1.00015 -0.92170 -0.78862 -0.71092 -0.69087 -0.68947 -0.65057 -0.59744 -0.59536 -0.55406 -0.52107 -0.51935 -0.48988 -0.46564 -0.43047 -0.41711 -0.40718 -0.39777 -0.39719 -0.39280 -0.38216 -0.37038 -0.35720 -0.35563 -0.35071 -0.34130 -0.34007 -0.32991 -0.30213 -0.28590 -0.28446 -0.28116 -0.28089 -0.27974 -0.25593 -0.25070 -0.23884 -0.23831 -0.21560 -0.04068 0.04165 0.07728 0.08887 0.10612 0.10701 0.11441 0.11938 0.12101 0.13404 0.13681 0.14150 0.14667 0.15662 0.15668 0.16207 0.17434 0.17965 0.18710 0.18942 0.19555 0.19867 0.19884 0.20548 0.20880 0.21408 0.22026 0.22964 0.23341 0.23410 0.23773 0.25129 0.26245 0.27613 0.27776 0.28090 0.29516 0.29600 0.30520 0.30616 0.32529 0.32920 0.34966 0.35832 0.35992 0.38037 0.38726 0.40146 0.41528 0.42986 0.45782 0.46238 0.46726 0.47098 0.47120 0.49922 0.50680 0.51042 0.52178 0.53155 0.54261 0.54426 0.55596 0.56580 0.59138 0.68700 0.68960 0.70427 0.71176 0.71982 0.75214 0.77383 0.81823 0.83380 0.84126 0.85141 0.85335 0.88307 0.90798 0.93253 0.94649 0.95190 0.99866 1.04411 1.04952 1.05102 1.05542 1.05850 1.06892 1.08273 1.10112 1.13686 1.15493 1.16702 1.19630 1.20584 1.21678 1.23401 1.24376 1.25449 1.27812 1.36391 1.38156 1.40064 1.46653 1.49023 1.51315 1.66939 1.76394 22.40717 22.51170 22.53453 22.59697 22.60262 22.63290 22.68085 22.68369 22.68981 22.69750 22.70529 22.72107 41.51584 41.56552 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 O O 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 -0.280531 -0.224667 0.295470 -0.097951 -0.098674 -0.098935 -0.534545 -0.524054 -0.523855 -0.448840 -0.448738 -0.449934 0.138925 -0.502759 0.199698 0.200013 0.200083 0.220930 0.220548 0.204444 0.230281 0.229953 0.204640 0.195833 0.196392 0.196396 0.195862 0.196676 0.196840 0.230102 0.240213 0.240185 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 O O C C C C C C C C C C C C -0.280531 -0.224667 0.295470 0.101748 0.101340 0.101148 -0.093067 -0.089329 -0.089262 -0.056615 -0.056480 -0.056419 0.138925 0.207740 0.00000 1.81181973e-01 -7.19447928e-01 8.63499409e-04 1.41981238e+02 1.39959641e+00 1.18272716e+02 2.32076862e-03 -8.37299151e-04 1.08667619e+02 -46.5983 -0.0006 0.0006 0.0007 6.1476 20.6048 30.8726 96.4344 113.2817 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.2172 96.2570 113.2523 125.8411 207.6997 255.3154 295.3610 302.1092 321.9938 323.1372 377.3746 393.6614 422.2273 425.3081 446.9833 469.3288 639.2911 642.6171 661.8829 698.9222 727.5488 764.6456 803.1264 811.9907 848.8219 869.5507 874.4050 877.2017 925.8342 939.8232 948.4302 969.6038 974.8935 980.3964 1040.6889 1041.6772 1050.3715 1052.3016 1102.1270 1102.2472 1104.9725 1109.2571 1111.7228 1114.4902 1145.4526 1176.0641 1180.5518 1196.1825 1251.3490 1262.7509 1284.7581 1289.2947 1289.3333 1306.7754 1311.8895 1313.2835 1325.7361 1341.9416 1342.4205 1351.7458 1357.3249 1358.9022 1420.6488 1451.3475 1452.6021 1453.7947 1462.6286 1465.3136 1466.9637 1467.6524 1486.7090 1622.9806 2964.0533 2965.2890 2965.5884 2976.4974 2978.2466 2986.2945 2995.3864 2998.0094 3002.3352 3009.1186 3021.9238 3022.1982 3030.0883 3044.5327 3051.2421 3052.2449 3102.6439 3146.0864 5.7956 2.1707 1.2656 3.4629 3.7056 3.1032 4.3832 1.9745 3.3172 2.3032 3.9709 4.7450 2.0108 1.7345 1.8398 3.2655 3.7778 3.8133 4.2966 7.9402 5.3286 3.9355 2.7823 2.8021 4.2243 1.5782 1.5693 1.5618 3.4266 2.1540 2.5364 2.2674 2.2264 2.4860 1.8957 6.7367 1.7422 1.8605 1.5657 1.3561 1.3428 1.0606 1.2233 1.0163 1.4763 1.9446 1.2190 1.9313 1.4953 1.7458 1.7660 1.8579 1.8358 2.0389 1.5102 1.6320 1.3132 1.4785 1.4523 1.4318 1.5435 1.5712 1.1785 1.0504 1.0816 1.0826 1.0890 1.0543 1.0892 1.0898 1.0900 10.4570 1.0647 1.0611 1.0609 1.0636 1.0640 1.0662 1.0816 1.0793 1.0297 1.0811 1.1029 1.1028 1.1021 1.1012 1.1021 1.1002 1.1043 1.1047 0.0023 0.0119 0.0096 0.0323 0.0942 0.1192 0.2253 0.1062 0.2026 0.1417 0.3332 0.4332 0.2112 0.1849 0.2166 0.4238 0.9097 0.9278 1.1090 2.2853 1.6618 1.3557 1.0574 1.0885 1.7932 0.7031 0.7069 0.7081 1.7305 1.1209 1.3442 1.2560 1.2467 1.4079 1.2096 4.3069 1.1325 1.2139 1.1206 0.9707 0.9660 0.7689 0.8908 0.7437 1.1412 1.5847 1.0009 1.6281 1.3795 1.6401 1.7175 1.8196 1.7981 2.0514 1.5314 1.6584 1.3598 1.5687 1.5420 1.5415 1.6754 1.7095 1.4014 1.3036 1.3446 1.3481 1.3727 1.3337 1.3810 1.3830 1.4195 16.2287 5.5112 5.4971 5.4971 5.5517 5.5603 5.6022 5.7177 5.7156 5.4686 5.7677 5.9342 5.9348 5.9621 6.0141 6.0453 6.0387 6.2632 6.4422 0.9777 1.7019 0.0892 0.9848 6.5856 7.2319 1.2673 0.0186 9.9965 1.6066 0.2246 0.2080 0.4542 0.0300 0.2133 2.4088 0.0132 0.3030 6.6996 3.6639 4.2351 2.5883 4.4515 0.8550 6.2686 0.1241 0.3041 0.0070 1.0810 0.0241 8.8710 5.7013 8.7178 0.9030 0.0790 129.7682 0.0009 5.9276 6.9363 3.6446 7.0686 0.2191 0.0182 0.0019 42.4394 90.9886 0.1116 95.8026 0.0457 1.3098 0.0252 0.1236 0.4982 2.5391 0.5624 0.0457 0.0046 2.5272 3.4972 1.0942 0.3585 0.6446 16.2867 12.8688 0.2840 0.5982 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