Gaussian 09 GINC-KIMIK2031 CBGUSER 000282987 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 172.13849999999996 0 1 AuxInfo=1/0/N:9,14,12,13,7,6,10,11,5,4,8,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,11.3/rA:32OCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s3;s2;s8;s8;s10;s11;s12s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13271.inp" -scrdir="/scratch/" chk=000282987.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000282987 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 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 2 27 3 4 9 5 8 15 6 16 17 7 18 19 7 20 21 22 23 10 11 24 25 26 12 28 13 29 14 30 14 31 32 1.4484 0.97 1.5615 1.5467 1.5237 1.5413 1.5121 1.1218 1.5306 1.1057 1.1068 1.5332 1.1076 1.1069 1.5342 1.1066 1.1076 1.1064 1.1069 1.4051 1.4035 1.0999 1.0973 1.0928 1.3971 1.0875 1.3973 1.0886 1.3982 1.0887 1.398 1.0886 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 2 5 5 8 2 2 2 6 6 16 3 3 3 7 7 18 4 4 4 7 7 20 5 5 5 6 6 22 3 3 10 2 2 2 24 24 25 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 1 2 2 2 2 2 2 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 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 27 3 4 9 4 9 9 5 8 15 8 15 15 6 16 17 16 17 17 7 18 19 18 19 19 7 20 21 20 21 21 6 22 23 22 23 23 10 11 11 24 25 26 25 26 26 12 28 28 13 29 29 14 30 30 14 31 31 13 32 32 112.0904 109.0516 106.8294 102.7169 110.1148 114.6397 112.8914 110.4187 112.2568 106.7229 112.0702 107.0048 108.0517 112.1844 109.5492 109.1109 110.0906 110.4138 105.2547 111.288 110.1518 109.3996 109.7619 110.1469 105.9542 111.341 109.7527 109.8162 109.998 109.8951 105.8931 111.1089 109.7965 110.0593 109.9577 109.934 105.8515 119.0855 121.8782 119.036 110.6039 110.822 111.8707 106.2151 108.6006 108.5314 120.4053 120.1483 119.4437 120.4077 120.025 119.5668 120.2537 119.801 119.9451 120.2871 119.7896 119.9233 119.6097 120.1875 120.2026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 1 1 1 4 4 4 9 9 9 1 1 1 3 3 3 9 9 9 1 1 1 3 3 3 4 4 4 2 2 2 8 8 8 15 15 15 2 2 5 5 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 3 3 11 11 3 3 10 10 8 8 28 28 8 8 29 29 10 10 30 30 11 11 31 31 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 3 4 9 5 8 15 5 8 15 5 8 15 6 16 17 6 16 17 6 16 17 24 25 26 24 25 26 24 25 26 7 18 19 7 18 19 7 18 19 10 11 10 11 10 11 7 20 21 7 20 21 7 20 21 6 22 23 6 22 23 6 22 23 5 22 23 5 22 23 5 22 23 12 28 12 28 13 29 13 29 14 30 14 30 14 31 14 31 13 32 13 32 12 32 12 32 49.4477 -69.5365 171.4595 -172.4802 61.6772 -56.5238 -55.5649 178.5925 60.3915 73.0246 -52.818 -171.019 173.3275 50.749 -63.9926 55.036 -67.5425 177.716 -74.502 162.9195 48.1779 -57.5756 59.9502 -178.7807 60.5664 178.0922 -60.6387 -172.2502 -54.7244 66.5447 57.0915 -64.8817 179.037 -176.9609 61.0659 -55.0154 -58.6887 179.3381 63.2568 -93.5245 86.6782 141.5367 -38.2606 23.8875 -155.9098 -55.0839 -177.1175 66.8632 67.1874 -54.8462 -170.8655 -177.0236 60.9428 -55.0765 -56.8546 -178.7128 65.1525 65.3444 -56.5137 -172.6484 -178.3657 59.7762 -56.3585 55.3366 177.1008 -66.7433 177.2282 -61.0077 55.1482 -66.5647 55.1994 171.3553 -179.7578 0.8417 0.0453 -179.3552 179.6126 -0.6465 -0.1848 179.5561 0.1602 -179.7163 179.5649 -0.3116 0.1199 -179.9879 -179.6222 0.27 -0.2258 179.9426 179.6505 -0.181 0.0864 179.9179 -179.8057 0.0258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 6914 LenP2D= 23710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 9.21D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00435 0.00483 0.00489 0.00519 0.00602 0.01609 0.01834 0.02033 0.02071 0.02093 0.02109 0.02117 0.02119 0.02120 0.02130 0.02176 0.03635 0.04063 0.04306 0.04619 0.04754 0.04854 0.05208 0.05377 0.05524 0.05599 0.05783 0.05821 0.06383 0.06730 0.07517 0.08037 0.08094 0.08285 0.08379 0.08977 0.09531 0.12039 0.13020 0.14957 0.15451 0.15790 0.15986 0.16000 0.16002 0.16005 0.16019 0.16068 0.16451 0.16819 0.17881 0.20482 0.21992 0.22001 0.23645 0.25534 0.26542 0.27279 0.27595 0.28423 0.28885 0.29453 0.30212 0.31345 0.32235 0.32871 0.32888 0.32932 0.32959 0.32972 0.33008 0.33093 0.33142 0.33848 0.34114 0.34587 0.34904 0.34976 0.35049 0.35100 0.35223 0.37536 0.41555 0.41925 0.45146 0.45717 0.45995 0.48486 0.53114 RFO step: Lambda=-2.65280695D-08. 1 2 0.00102460 0.00000058 0.00000035 0.00000004 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 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.81244 1.87546 2.98245 2.93625 2.90313 2.94102 2.88938 2.10568 2.92114 2.10241 2.09059 2.91960 2.09359 2.09150 2.92024 2.09204 2.09439 2.09213 2.09799 2.68155 2.68408 2.08234 2.08596 2.08559 2.66910 2.07276 2.66960 2.07069 2.67158 2.07137 2.67115 2.07153 2.07095 1.88970 1.91314 1.88947 1.80224 1.90566 1.98798 1.96050 1.93814 1.98151 1.83089 1.97323 1.85885 1.86962 1.98245 1.88924 1.89114 1.89137 1.94063 1.86480 1.95704 1.92116 1.89993 1.89926 1.92611 1.85778 1.93073 1.91472 1.91768 1.92621 1.91358 1.85965 1.93929 1.91986 1.90751 1.92728 1.90470 1.86350 2.09365 2.13337 2.05615 1.92117 1.90847 1.95468 1.88751 1.89709 1.89354 2.11865 2.08089 2.08365 2.11416 2.09215 2.07687 2.09589 2.09230 2.09500 2.09967 2.08942 2.09410 2.08184 2.10056 2.10078 1.06981 -1.00731 -3.08878 -3.00949 1.02739 -1.00812 -0.94239 3.09449 1.05899 1.26470 -0.98160 -3.01711 3.04393 0.94263 -1.07360 0.96209 -1.13921 3.12774 -1.26063 2.92127 0.90503 -0.99207 1.07910 -3.10465 1.08131 -3.13071 -1.03127 -3.02379 -0.95262 1.14681 0.97471 -1.14222 3.11091 -3.05774 1.10852 -0.92154 -1.00914 -3.12608 1.12705 -1.59177 1.54446 2.46318 -0.68378 0.42092 -2.72604 -0.97700 -3.10606 1.13821 1.12309 -1.00597 -3.04489 -3.11557 1.03855 -1.00037 -0.97685 -3.11647 1.12610 1.15263 -0.98699 -3.02762 -3.09810 1.04547 -0.99516 0.95611 3.09144 -1.14849 3.07841 -1.06944 0.97381 -1.16152 0.97381 3.01706 3.13116 -0.01090 -0.00530 3.13583 -3.13159 0.01283 0.00474 -3.13402 0.00187 -3.13903 -3.13925 0.00303 -0.00077 -3.14089 3.13802 -0.00211 0.00225 3.13997 -3.14004 -0.00232 -0.00279 -3.14051 3.13733 -0.00039 0.00001 0.00005 0.00003 -0.00001 0.00001 -0.00002 -0.00004 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 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0.00018 0.00027 0.00017 0.00007 0.00015 0.00020 0.00010 0.00019 0.00013 0.00027 0.00025 0.00005 0.00019 0.00017 0.00020 0.00034 0.00032 -0.00023 -0.00005 -0.00016 -0.00007 0.00010 0.00000 -0.00016 0.00001 -0.00009 -0.00007 0.00002 -0.00008 -0.00012 -0.00004 -0.00013 -0.00001 0.00007 -0.00002 0.00174 0.00163 0.00171 0.00160 0.00160 0.00149 -0.00029 -0.00016 -0.00032 -0.00046 -0.00033 -0.00049 -0.00031 -0.00018 -0.00034 -0.00015 -0.00008 -0.00025 -0.00015 -0.00008 -0.00025 -0.00020 -0.00013 -0.00029 0.00025 0.00014 0.00031 0.00011 0.00000 0.00017 0.00024 0.00013 0.00029 -0.00027 -0.00040 -0.00017 -0.00030 0.00024 0.00032 0.00014 0.00021 0.00005 0.00005 0.00018 0.00018 0.00002 0.00002 -0.00006 -0.00005 0.00011 0.00006 0.00011 0.00006 -0.00014 -0.00009 -0.00015 -0.00010 2.81234 1.87557 2.98265 2.93625 2.90322 2.94092 2.88928 2.10573 2.92112 2.10243 2.09057 2.91964 2.09358 2.09150 2.92029 2.09201 2.09438 2.09209 2.09798 2.68156 2.68405 2.08230 2.08595 2.08559 2.66903 2.07277 2.66960 2.07070 2.67160 2.07136 2.67111 2.07153 2.07095 1.88968 1.91331 1.88932 1.80230 1.90561 1.98781 1.96066 1.93816 1.98137 1.83083 1.97337 1.85886 1.86964 1.98248 1.88912 1.89107 1.89131 1.94074 1.86490 1.95709 1.92120 1.89998 1.89915 1.92605 1.85782 1.93060 1.91469 1.91776 1.92619 1.91358 1.85976 1.93920 1.91981 1.90753 1.92730 1.90466 1.86365 2.09368 2.13334 2.05615 1.92103 1.90850 1.95462 1.88770 1.89714 1.89346 2.11866 2.08088 2.08365 2.11417 2.09217 2.07685 2.09588 2.09229 2.09501 2.09966 2.08939 2.09413 2.08184 2.10055 2.10079 1.06923 -1.00782 -3.08944 -3.00921 1.02757 -1.00785 -0.94222 3.09456 1.05914 1.26490 -0.98150 -3.01692 3.04406 0.94290 -1.07335 0.96214 -1.13902 3.12791 -1.26042 2.92160 0.90535 -0.99230 1.07904 -3.10481 1.08124 -3.13060 -1.03127 -3.02395 -0.95261 1.14672 0.97464 -1.14220 3.11083 -3.05786 1.10848 -0.92167 -1.00916 -3.12600 1.12703 -1.59003 1.54609 2.46489 -0.68218 0.42252 -2.72455 -0.97728 -3.10622 1.13789 1.12264 -1.00630 -3.04538 -3.11588 1.03837 -1.00071 -0.97700 -3.11655 1.12585 1.15248 -0.98707 -3.02786 -3.09830 1.04533 -0.99545 0.95636 3.09158 -1.14819 3.07853 -1.06944 0.97398 -1.16128 0.97393 3.01735 3.13089 -0.01130 -0.00547 3.13553 -3.13135 0.01315 0.00488 -3.13381 0.00192 -3.13898 -3.13908 0.00321 -0.00075 -3.14087 3.13796 -0.00216 0.00236 3.14003 -3.13993 -0.00226 -0.00293 -3.14061 3.13718 -0.00049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000008 0.004749 0.001025 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.449766e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 2 27 3 4 9 5 8 15 6 16 17 7 18 19 7 20 21 22 23 10 11 24 25 26 12 28 13 29 14 30 14 31 32 1.4883 0.9924 1.5782 1.5538 1.5363 1.5563 1.529 1.1143 1.5458 1.1125 1.1063 1.545 1.1079 1.1068 1.5453 1.1071 1.1083 1.1071 1.1102 1.419 1.4204 1.1019 1.1038 1.1036 1.4124 1.0969 1.4127 1.0958 1.4137 1.0961 1.4135 1.0962 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 1 1 1 3 3 4 2 2 2 5 5 8 2 2 2 6 6 16 3 3 3 7 7 18 4 4 4 7 7 20 5 5 5 6 6 22 3 3 10 2 2 2 24 24 25 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 1 2 2 2 2 2 2 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 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 27 3 4 9 4 9 9 5 8 15 8 15 15 6 16 17 16 17 17 7 18 19 18 19 19 7 20 21 20 21 21 6 22 23 22 23 23 10 11 11 24 25 26 25 26 26 12 28 28 13 29 29 14 30 30 14 31 31 13 32 32 108.2717 109.6148 108.2588 103.2607 109.1865 113.903 112.3284 111.0474 113.5321 104.9023 113.0576 106.5042 107.1212 113.5859 108.2453 108.3542 108.3674 111.1898 106.8452 112.1302 110.0745 108.8581 108.8198 110.3579 106.4429 110.6228 109.7055 109.875 110.3635 109.6398 106.5503 111.113 110.0001 109.2925 110.4249 109.1313 106.7705 119.9573 122.2331 117.8089 110.0747 109.347 111.9947 108.1463 108.6954 108.4917 121.3895 119.226 119.3845 121.1326 119.8716 118.9956 120.0856 119.8797 120.0347 120.3022 119.7148 119.9829 119.2804 120.3533 120.3659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 27 27 27 1 1 1 4 4 4 9 9 9 1 1 1 3 3 3 9 9 9 1 1 1 3 3 3 4 4 4 2 2 2 8 8 8 15 15 15 2 2 5 5 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 3 3 11 11 3 3 10 10 8 8 28 28 8 8 29 29 10 10 30 30 11 11 31 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 3 4 9 5 8 15 5 8 15 5 8 15 6 16 17 6 16 17 6 16 17 24 25 26 24 25 26 24 25 26 7 18 19 7 18 19 7 18 19 10 11 10 11 10 11 7 20 21 7 20 21 7 20 21 6 22 23 6 22 23 6 22 23 5 22 23 5 22 23 5 22 23 12 28 12 28 13 29 13 29 14 30 14 30 14 31 14 31 13 32 13 32 12 32 12 61.2954 -57.7147 -176.9743 -172.4311 58.865 -57.7609 -53.9947 177.3013 60.6755 72.4622 -56.2417 -172.8676 174.4041 54.0089 -61.5128 55.1235 -65.2717 179.2066 -72.2286 167.3762 51.8545 -56.8414 61.8276 -177.8836 61.9547 -179.3762 -59.0874 -173.2504 -54.5813 65.7075 55.8469 -65.4444 178.242 -175.1954 63.5134 -52.8002 -57.8197 -179.1109 64.5754 -91.2016 88.4909 141.1299 -39.1776 24.1171 -156.1905 -55.9777 -177.9639 65.2144 64.3485 -57.6376 -174.4594 -178.5093 59.5046 -57.3172 -55.9692 -178.5603 64.5205 66.0408 -56.5504 -173.4696 -177.5081 59.9007 -57.0185 54.781 177.1264 -65.8038 176.38 -61.2746 55.7952 -66.5502 55.7952 172.8649 179.4022 -0.6244 -0.3037 179.6698 -179.4272 0.7353 0.2716 -179.566 0.1074 -179.853 -179.866 0.1736 -0.0439 -179.9599 179.7951 -0.1209 0.1287 179.907 -179.9109 -0.1327 -0.1599 -179.9382 179.7559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.13849999999996 AuxInfo=1/0/N:9,14,12,13,7,6,10,11,5,4,8,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,11.3/rA:32OCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s3;s2;s8;s8;s10;s11;s12s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.448361 0.000000 2.452007 1.561459 0.000000 2.405681 1.546726 2.547875 0.000000 3.807480 2.548172 1.541336 2.957380 0.000000 3.782242 2.553970 2.976759 1.530564 2.529581 0.000000 4.256258 2.982417 2.538199 2.530892 1.533225 1.534182 0.000000 2.968323 2.552088 1.512099 3.903816 2.532511 4.398077 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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 1.13228 0.85947 0.94003 0.91705 1.32151 1.08497 1.05914 0.51301 0.35630 0.25358 1.17450 0.81391 0.74511 0.47206 0.87387 0.73544 0.89048 -0.00946 -0.03157 0.01622 1.17429 0.81394 0.71781 0.65474 0.87539 0.87459 0.88829 0.01910 0.11347 0.18448 1.17429 0.81412 0.72483 0.62905 0.86796 0.88719 0.91184 0.10753 0.14494 0.22001 1.17427 0.81418 0.72110 0.63940 0.87844 0.87405 0.91571 0.08605 0.14586 0.20750 1.17427 0.81426 0.72256 0.61779 0.90375 0.86098 0.90319 0.16382 0.05645 0.18902 1.17428 0.81422 0.72187 0.63008 0.86546 0.90153 0.89810 0.07642 0.16054 0.17011 1.17437 0.81384 0.75524 0.38935 0.90801 0.82857 0.86069 -0.13617 -0.03668 -0.10556 1.17418 0.81421 0.72534 0.70149 0.94271 0.92954 0.86643 0.25651 0.22626 0.14466 1.17437 0.81398 0.75423 0.53393 0.92654 0.82971 0.87158 0.10119 0.21404 0.22919 1.17433 0.81398 0.75177 0.52939 0.93297 0.83679 0.86863 0.03854 0.21505 0.19050 1.17438 0.81410 0.75541 0.51177 0.92832 0.82938 0.86464 0.05192 0.18737 0.12264 1.17437 0.81408 0.75309 0.52707 0.92618 0.82880 0.87027 0.02365 0.18400 0.17771 1.17438 0.81414 0.75464 0.52368 0.94001 0.82539 0.85843 0.14429 0.13469 0.07813 0.51216 0.28388 0.51561 0.29115 0.51309 0.26498 0.51605 0.29034 0.51411 0.26641 0.51538 0.28375 0.51481 0.27617 0.51537 0.27698 0.51483 0.29124 0.50983 0.22624 0.51180 0.24879 0.51651 0.28249 0.50029 0.18222 0.52234 0.25554 0.52116 0.25790 0.52017 0.25403 0.52039 0.25294 0.52011 0.24929 -0.9146 1.2525 1.0483 1.8720 -79.9386 -89.4111 -80.7532 -1.5657 -1.5353 -7.1510 3.4290 -6.0434 2.6144 -1.5657 -1.5353 -7.1510 49.3915 7.7999 7.2875 8.4118 -5.8834 -1.1663 7.3689 -7.2318 9.1529 -7.3370 -2632.0829 -754.9322 -487.1311 9.4796 -10.9098 7.9292 -32.6290 0.5635 -19.9214 -593.6826 -536.2027 -177.1955 -32.6982 -1.3127 14.3934 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 0 172.13849999999996 AuxInfo=1/0/N:9,14,12,13,7,6,10,11,5,4,8,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,11.3/rA:32OCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s3;s2;s8;s8;s10;s11;s12s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.488281 0.000000 2.506559 1.578243 0.000000 2.465422 1.553794 2.552837 0.000000 3.881343 2.584042 1.556323 2.961111 0.000000 3.866794 2.593425 3.009194 1.545800 2.548528 0.000000 4.346284 3.027987 2.573076 2.541700 1.544983 1.545323 0.000000 3.020810 2.599157 1.528995 3.938909 2.573702 4.461202 3.941104 0.000000 2.371505 1.536273 2.610717 2.566741 3.235529 3.223784 3.841217 3.106836 0.000000 3.271523 3.450176 2.553097 4.762435 3.796006 5.534921 5.027089 1.419016 4.129737 0.000000 4.056217 3.457283 2.582993 4.819829 3.035477 5.088928 4.547624 1.420352 3.358761 2.431372 0.000000 4.408168 4.695670 3.862481 6.098779 4.963141 6.852566 6.311839 2.469089 5.093498 1.412426 2.817773 0.000000 5.019254 4.699939 3.880904 6.143168 4.405398 6.495717 5.934785 2.467371 4.488049 2.813128 1.412691 2.439547 0.000000 5.172406 5.217393 4.388995 6.695491 5.216331 7.269679 6.702183 2.860249 5.248668 2.448587 2.451282 1.413741 1.413512 0.000000 2.665470 2.153368 1.114279 2.721758 2.156170 3.302961 2.754534 2.140695 3.509999 2.614968 3.428513 4.013365 4.585681 4.825811 0.000000 2.639729 2.175885 2.807285 1.112545 3.352443 2.170504 2.800232 4.208374 3.499347 4.777743 5.312528 6.168452 6.592060 6.962902 2.509182 0.000000 2.700736 2.172723 3.509239 1.106294 3.974373 2.202192 3.512603 4.756075 2.730926 5.521062 5.557206 6.795641 6.824637 7.371366 3.726108 1.781849 0.000000 4.258383 2.871494 2.198450 3.380912 1.107879 2.827866 2.172258 2.860881 2.955928 4.246318 2.819468 5.246884 4.171596 5.223150 3.086102 4.045363 4.221874 0.000000 4.676383 3.536277 2.181881 3.965042 1.106775 3.511011 2.191267 2.758467 4.218370 3.819072 3.117709 4.855819 4.322454 5.069775 2.500643 4.173677 5.019578 1.773840 0.000000 4.644516 3.540624 4.005906 2.183834 3.510799 1.107062 2.191853 5.499924 4.201969 6.496981 6.182705 7.850053 7.590541 8.334060 4.106825 2.484825 2.537066 3.841184 4.355969 0.000000 4.249783 2.888451 3.441099 2.186943 2.844621 1.108304 2.183496 4.708166 2.950635 5.924941 5.050390 7.141748 6.431569 7.364438 4.017409 3.091804 2.526483 2.674674 3.853065 1.775653 0.000000 5.410209 4.032998 3.529750 3.506985 2.186936 2.192670 1.107106 4.752528 4.619946 5.908642 5.135064 7.118730 6.487864 7.373903 3.770950 3.815427 4.364836 2.486444 2.531050 2.546885 2.501535 0.000000 4.508170 3.436800 2.849042 2.823053 2.180124 2.178331 1.110207 4.230823 4.557819 5.070413 5.076151 6.405219 6.408845 6.987586 2.572207 2.624395 3.833325 3.087115 2.503254 2.493535 3.093315 1.779758 0.000000 2.572659 2.176350 2.876056 3.516473 3.695053 4.229347 4.616296 2.788747 1.101924 3.674992 2.807229 4.394399 3.695687 4.407902 3.811146 4.318029 3.721514 3.361367 4.508440 5.248639 3.973741 5.389735 5.292151 0.000000 2.605988 2.168455 3.554009 2.761677 4.190358 3.565373 4.524944 4.119946 1.103841 4.996151 4.409843 5.934097 5.447336 6.134815 4.310632 3.710849 2.463013 3.926954 5.225990 4.360509 3.222140 5.289776 5.207086 1.786156 0.000000 3.370021 2.201857 2.883653 2.890333 2.944322 2.980876 3.509017 3.448998 1.103648 4.693235 3.401349 5.628709 4.602301 5.596392 3.890722 3.924084 3.146257 2.345942 3.925221 3.976279 2.404245 4.065541 4.423307 1.792180 1.791448 0.000000 0.992450 2.031284 2.679152 2.608998 4.070047 4.033331 4.383135 3.311461 3.250990 3.311995 4.553488 4.530500 5.505847 5.503337 2.407955 2.346611 2.962096 4.669827 4.751090 4.682870 4.641016 5.486941 4.294936 3.506864 3.504473 4.159309 0.000000 3.065139 3.505394 2.742832 4.603080 4.100144 5.524606 5.075952 2.176373 4.496190 1.096856 3.427741 2.172176 3.909952 3.438035 2.373627 4.376580 5.347858 4.757552 4.162122 6.372800 6.088236 6.041165 4.907544 4.218332 5.244339 5.170205 2.786147 0.000000 4.442167 3.528707 2.802741 4.720151 2.756936 4.709439 4.203315 2.183669 3.158163 3.430787 1.095761 3.913398 2.167285 3.436151 3.805046 5.376352 5.425544 2.166271 2.947863 5.799895 4.476823 4.620189 4.928858 2.791894 4.211546 2.850994 5.027497 4.342403 0.000000 4.982107 5.496367 4.729605 6.843592 5.905301 7.704365 7.176919 3.456902 5.991582 2.176920 3.913866 1.096120 3.435493 2.179771 4.693446 6.787238 7.505543 6.277103 5.763507 8.655235 8.071071 8.021764 7.153025 5.293952 6.752079 6.615319 4.966119 2.496690 5.009513 0.000000 5.924477 5.504118 4.756955 6.915089 5.056431 7.133397 6.579323 3.455122 5.058053 3.909304 2.175454 3.435260 1.096207 2.179079 5.549571 7.463813 7.553700 4.622422 4.949197 8.233456 6.927285 7.004354 7.158937 4.239605 5.978824 5.007385 6.489439 5.006138 2.487234 4.345167 0.000000 6.152065 6.276944 5.484871 7.771673 6.279398 8.355026 7.778949 3.956147 6.224362 3.443562 3.445616 2.183001 2.182928 1.095898 5.898445 8.038038 8.415940 6.239451 6.080049 9.424115 8.417623 8.419349 8.062841 5.313357 7.063374 6.564869 6.483023 4.344192 4.340178 2.516172 2.515333 0.000000 1.3420426 0.4439090 0.4046559 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= 174 174 174 174 174 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 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= 6898 LenP2D= 23585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.00D-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= 174 174 174 174 175 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -580.292557231011 -580.387443664646 -0.094886433635 -580.605791170027 -0.218347505381 -580.610261311254 -0.004470141227 -580.613868396274 -0.003607085020 -580.614062473436 -0.000194077162 -580.614079581396 -0.000017107959 -580.614084389881 -0.000004808485 -580.614266843462 -0.000182453582 -580.614267201852 -0.000000358390 -580.614267170708 0.000000031144 -580.614267245284 -0.000000074576 -580.614267249510 -0.000000004226 -580.614267249814 -0.000000000304 -580.614267249825 -0.000000000011 -580.614267249844 -0.000000000019 -580.614267250 16 5.780633581105e+02 -3.194153831099e+03 1.113534606960e+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. -3.59843962e-01 4.92787423e-01 4.12444183e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011854588 -0.022692170 -0.015850818 -0.007992053 -0.003198758 0.005672248 -0.002074844 0.004582580 0.000347895 -0.003565477 0.000360144 -0.005792372 0.000674746 0.005843179 0.003356948 -0.009923132 0.002159802 -0.000164348 -0.003608568 0.007739632 -0.000737041 -0.008615262 -0.001592842 0.008001661 0.003666375 0.001494093 -0.005356994 0.000322370 -0.001410380 0.000336228 -0.001973781 0.003343360 -0.003600477 0.006158633 -0.006421072 0.006600401 0.003186057 0.005339625 -0.007818103 0.009436544 -0.000364365 -0.001695345 -0.000322604 -0.000189305 -0.005279765 0.002000356 0.001497045 0.004199879 0.002015543 -0.000430599 -0.001203174 -0.001945285 -0.000195075 0.000266721 0.000677944 -0.000150299 0.000118491 -0.000951224 0.000263123 0.000107648 0.000893127 0.000582712 -0.000496353 -0.000472190 0.000964441 -0.000314388 0.000777418 -0.002007152 0.001641388 0.001756579 0.000937675 0.001340916 -0.004761449 -0.002878518 0.000622147 -0.002101572 0.006018758 -0.003726050 -0.001731566 -0.000058709 0.018536022 -0.003065227 -0.002216510 0.005020530 -0.001611193 0.002754288 -0.002323036 0.003352097 -0.002818510 0.002904836 0.002109193 0.002792013 -0.003868549 0.005833858 -0.000048206 -0.000847145 0.022692170 0.005096055 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -580.620011645242 -580.620027902809 -0.000016257567 -580.620027441022 0.000000461786 -580.620028107182 -0.000000666160 -580.620028112789 -0.000000005607 -580.620028114918 -0.000000002128 -580.620028115058 -0.000000000141 -580.620028115048 0.000000000011 -580.620028115 8 5.774878720667e+02 -3.171468214475e+03 1.102558566341e+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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 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 C 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 1.13239 0.85938 0.94650 0.93340 1.30529 1.07095 1.05094 0.51056 0.36377 0.26567 1.17456 0.81391 0.74183 0.50117 0.86311 0.72485 0.88392 -0.00740 -0.02477 0.04507 1.17432 0.81394 0.71796 0.65724 0.86510 0.86600 0.89157 0.01746 0.09482 0.16946 1.17431 0.81414 0.72421 0.63841 0.86416 0.88545 0.90658 0.10329 0.15678 0.20198 1.17429 0.81419 0.72091 0.64547 0.87273 0.86979 0.91564 0.08574 0.14686 0.20877 1.17429 0.81427 0.72248 0.62610 0.90054 0.85257 0.90383 0.15833 0.05716 0.18887 1.17430 0.81423 0.72170 0.63630 0.86028 0.89884 0.89532 0.07690 0.15772 0.17001 1.17441 0.81388 0.75425 0.41556 0.89933 0.82405 0.85190 -0.13569 -0.03339 -0.09209 1.17421 0.81424 0.72439 0.70891 0.94072 0.92365 0.85992 0.25502 0.21785 0.14280 1.17440 0.81401 0.75409 0.55104 0.91837 0.82340 0.86594 0.09571 0.20893 0.22943 1.17437 0.81400 0.75117 0.54884 0.92360 0.83390 0.85963 0.04163 0.21902 0.19200 1.17442 0.81413 0.75513 0.52195 0.91953 0.82568 0.85889 0.04811 0.19019 0.12621 1.17441 0.81411 0.75310 0.53450 0.91693 0.82600 0.86321 0.02094 0.18330 0.17633 1.17442 0.81417 0.75445 0.53659 0.93334 0.81990 0.85047 0.14091 0.13721 0.08333 0.51488 0.29406 0.51331 0.30620 0.51277 0.26362 0.51560 0.29085 0.51364 0.26873 0.51458 0.28438 0.51424 0.27781 0.51461 0.27786 0.51348 0.29666 0.50880 0.23032 0.50952 0.25889 0.51186 0.28859 0.49210 0.19372 0.51785 0.26508 0.51796 0.26711 0.51651 0.26180 0.51677 0.26170 0.51621 0.25796 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 C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.438852 0.283750 -0.267890 -0.469309 -0.454394 -0.398451 -0.405598 0.527786 -0.761712 -0.435314 -0.358152 -0.234235 -0.262826 -0.244785 0.191055 0.180491 0.223610 0.193554 0.217631 0.201036 0.207950 0.207535 0.189863 0.260880 0.231591 0.199545 0.314184 0.217074 0.214927 0.221692 0.221536 0.225830 0.00000 -5.21025876e-01 5.08726134e-01 4.13574011e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3243 1.2931 1.0512 2.1286 -79.0191 -89.4328 -81.1469 -1.0358 -1.6749 -7.3437 4.1805 -6.2332 2.0527 -1.0358 -1.6749 -7.3437 45.5108 8.2234 8.0908 4.9924 -6.4788 -0.8133 6.1463 -6.8924 9.6122 -7.3218 -2702.7742 -772.4064 -493.8435 4.9453 -14.4103 9.0905 -34.2742 -3.1049 -20.6244 -608.1670 -552.0461 -181.4989 -35.7215 -4.5045 13.4187 0 -580.6200281 7.584E-9 1.695E-5 3.1081224,-4.6342411,1.5261186,-0.7700683,-1.2452419,-5.4598627 C01 [X(C13H18O1)] -0.5210259 0.5087261 0.413574 @ -0.000016078 -0.000010970 -0.000043456 -0.000017351 -0.000016476 0.000000585 0.000049890 0.000062283 -0.000023443 -0.000003689 -0.000012433 0.000003519 0.000024857 -0.000019666 -0.000011331 -0.000022029 -0.000001104 -0.000031357 -0.000015555 0.000033561 0.000021581 -0.000028771 -0.000019933 0.000016535 0.000038124 -0.000017932 -0.000035319 0.000024648 0.000004403 -0.000016951 0.000004305 -0.000007794 0.000007707 -0.000024289 -0.000000545 0.000013022 0.000008859 -0.000014503 0.000010992 -0.000011765 0.000004413 -0.000001663 -0.000006774 0.000004883 0.000009947 0.000005629 0.000015337 0.000008070 0.000008505 0.000004408 0.000002863 -0.000003086 -0.000003751 -0.000005659 -0.000007661 0.000004273 -0.000006442 0.000010476 0.000001902 -0.000003367 0.000008643 0.000002494 -0.000001046 0.000010438 -0.000003596 -0.000020658 0.000000894 -0.000002063 -0.000013088 -0.000006664 0.000000488 0.000021215 -0.000006221 0.000003037 0.000008711 -0.000006709 -0.000010210 -0.000000275 -0.000006867 0.000002469 0.000055210 -0.000004589 0.000010533 0.000014445 0.000004297 0.000001328 0.000000949 -0.000007605 0.000003422 0.000007804 -0.000000659 -0.000009230 0.000003630 -0.000003204 -0.000009028 0.000007269 172.13849999999996 AuxInfo=1/0/N:9,14,12,13,7,6,10,11,5,4,8,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,11.3/rA:32OCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s3;s2;s8;s8;s10;s11;s12s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000282987 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.13849999999996 0 1 AuxInfo=1/0/N:9,14,12,13,7,6,10,11,5,4,8,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,11.3/rA:32OCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s3;s2;s8;s8;s10;s11;s12s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13886.inp" -scrdir="/scratch/" chk=000282987-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000282987 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 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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| 0.000112 0.000028 0.013284 0.004077 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.764873e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 910.8017422635 176 408 176 52 52 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 0 172.13849999999996 AuxInfo=1/0/N:9,14,12,13,7,6,10,11,5,4,8,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,11.3/rA:32OCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s3;s2;s8;s8;s10;s11;s12s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.488281 0.000000 2.506560 1.578243 0.000000 2.465422 1.553795 2.552838 0.000000 3.881343 2.584042 1.556323 2.961111 0.000000 3.866794 2.593425 3.009195 1.545800 2.548528 0.000000 4.346284 3.027986 2.573076 2.541700 1.544983 1.545324 0.000000 3.020810 2.599156 1.528994 3.938909 2.573702 4.461202 3.941102 0.000000 2.371505 1.536273 2.610717 2.566742 3.235530 3.223785 3.841217 3.106835 0.000000 3.271523 3.450177 2.553097 4.762435 3.796007 5.534921 5.027089 1.419018 4.129737 0.000000 4.056217 3.457283 2.582992 4.819829 3.035477 5.088928 4.547623 1.420352 3.358760 2.431372 0.000000 4.408167 4.695670 3.862480 6.098779 4.963141 6.852566 6.311838 2.469089 5.093498 1.412425 2.817773 0.000000 5.019253 4.699939 3.880903 6.143168 4.405397 6.495717 5.934785 2.467371 4.488049 2.813128 1.412691 2.439547 0.000000 5.172406 5.217393 4.388994 6.695491 5.216330 7.269679 6.702183 2.860249 5.248668 2.448586 2.451282 1.413741 1.413511 0.000000 2.665470 2.153368 1.114280 2.721758 2.156170 3.302961 2.754534 2.140695 3.510000 2.614968 3.428513 4.013365 4.585681 4.825811 0.000000 2.639730 2.175885 2.807286 1.112545 3.352443 2.170503 2.800232 4.208373 3.499348 4.777743 5.312528 6.168452 6.592059 6.962901 2.509182 0.000000 2.700735 2.172723 3.509239 1.106294 3.974373 2.202192 3.512603 4.756075 2.730926 5.521062 5.557205 6.795640 6.824637 7.371365 3.726109 1.781849 0.000000 4.258383 2.871493 2.198450 3.380912 1.107879 2.827866 2.172257 2.860881 2.955928 4.246319 2.819469 5.246884 4.171596 5.223150 3.086102 4.045363 4.221874 0.000000 4.676383 3.536276 2.181881 3.965042 1.106775 3.511011 2.191266 2.758467 4.218370 3.819072 3.117709 4.855819 4.322454 5.069774 2.500643 4.173676 5.019578 1.773840 0.000000 4.644516 3.540623 4.005905 2.183834 3.510799 1.107061 2.191853 5.499923 4.201969 6.496981 6.182705 7.850052 7.590541 8.334059 4.106824 2.484825 2.537067 3.841183 4.355968 0.000000 4.249783 2.888451 3.441099 2.186944 2.844622 1.108305 2.183496 4.708166 2.950636 5.924942 5.050391 7.141748 6.431570 7.364438 4.017410 3.091803 2.526483 2.674673 3.853066 1.775652 0.000000 5.410210 4.032998 3.529751 3.506986 2.186936 2.192670 1.107107 4.752528 4.619947 5.908643 5.135064 7.118731 6.487865 7.373903 3.770950 3.815427 4.364836 2.486444 2.531050 2.546885 2.501536 0.000000 4.508171 3.436800 2.849042 2.823053 2.180124 2.178331 1.110207 4.230823 4.557820 5.070414 5.076151 6.405219 6.408845 6.987586 2.572207 2.624395 3.833325 3.087115 2.503254 2.493534 3.093315 1.779759 0.000000 2.572659 2.176350 2.876056 3.516473 3.695054 4.229347 4.616295 2.788747 1.101924 3.674992 2.807228 4.394399 3.695687 4.407902 3.811147 4.318028 3.721514 3.361367 4.508440 5.248639 3.973741 5.389736 5.292152 0.000000 2.605987 2.168455 3.554009 2.761677 4.190359 3.565373 4.524944 4.119946 1.103841 4.996151 4.409843 5.934097 5.447336 6.134815 4.310632 3.710849 2.463012 3.926954 5.225990 4.360509 3.222141 5.289777 5.207087 1.786155 0.000000 3.370020 2.201857 2.883653 2.890333 2.944322 2.980876 3.509017 3.448997 1.103648 4.693235 3.401348 5.628708 4.602300 5.596391 3.890722 3.924084 3.146257 2.345942 3.925221 3.976279 2.404246 4.065542 4.423307 1.792179 1.791448 0.000000 0.992450 2.031284 2.679153 2.608998 4.070047 4.033331 4.383134 3.311461 3.250990 3.311996 4.553488 4.530500 5.505847 5.503337 2.407956 2.346611 2.962096 4.669828 4.751091 4.682870 4.641016 5.486942 4.294937 3.506865 3.504473 4.159309 0.000000 3.065139 3.505394 2.742832 4.603080 4.100144 5.524605 5.075951 2.176373 4.496190 1.096855 3.427741 2.172176 3.909952 3.438034 2.373627 4.376580 5.347857 4.757552 4.162122 6.372800 6.088236 6.041165 4.907543 4.218332 5.244339 5.170204 2.786147 0.000000 4.442167 3.528707 2.802741 4.720152 2.756937 4.709440 4.203315 2.183669 3.158163 3.430787 1.095760 3.913398 2.167284 3.436150 3.805046 5.376351 5.425544 2.166272 2.947863 5.799895 4.476824 4.620190 4.928858 2.791894 4.211546 2.850994 5.027497 4.342403 0.000000 4.982107 5.496367 4.729605 6.843592 5.905301 7.704365 7.176918 3.456903 5.991582 2.176919 3.913866 1.096121 3.435493 2.179771 4.693446 6.787238 7.505543 6.277104 5.763507 8.655235 8.071071 8.021764 7.153025 5.293953 6.752079 6.615319 4.966119 2.496690 5.009513 0.000000 5.924477 5.504118 4.756954 6.915089 5.056431 7.133398 6.579323 3.455122 5.058053 3.909304 2.175454 3.435261 1.096208 2.179079 5.549571 7.463813 7.553699 4.622422 4.949197 8.233456 6.927285 7.004354 7.158937 4.239605 5.978824 5.007384 6.489440 5.006138 2.487233 4.345168 0.000000 6.152065 6.276944 5.484870 7.771673 6.279398 8.355026 7.778948 3.956148 6.224361 3.443562 3.445616 2.183001 2.182928 1.095898 5.898445 8.038038 8.415940 6.239451 6.080049 9.424115 8.417623 8.419349 8.062841 5.313358 7.063374 6.564868 6.483023 4.344192 4.340177 2.516172 2.515334 0.000000 C13H18O 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 0 172.13849999999996 AuxInfo=1/0/N:9,14,12,13,7,6,10,11,5,4,8,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,11.3/rA:32OCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s3;s2;s8;s8;s10;s11;s12s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3420425 0.4439090 0.4046560 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= 6898 LenP2D= 23585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.00D-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= 174 174 175 175 175 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -580.314884957294 -580.403397886440 -0.088512929147 -580.610470876820 -0.207072990379 -580.615188750190 -0.004717873371 -580.619785903799 -0.004597153609 -580.619959917425 -0.000174013625 -580.619967835900 -0.000007918475 -580.619971359617 -0.000003523718 -580.620021272857 -0.000049913240 -580.620021486213 -0.000000213356 -580.620021475452 0.000000010761 -580.620021545858 -0.000000070406 -580.620021551900 -0.000000006042 -580.620021552102 -0.000000000202 -580.620021552130 -0.000000000028 -580.620021552124 0.000000000006 -580.620021552 16 5.774878795963e+02 -3.171468189448e+03 1.102558546036e+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= 939524096 MDV= 818096471 LenX= 818096471 LenY= 818065054 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095541. 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= 6.51D-15 1.01D-09 XBig12= 2.36D+02 6.56D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.51D-15 1.01D-09 XBig12= 4.94D+01 1.45D+00. 96 vectors produced by pass 2 Test12= 6.51D-15 1.01D-09 XBig12= 1.77D-01 5.70D-02. 96 vectors produced by pass 3 Test12= 6.51D-15 1.01D-09 XBig12= 3.19D-05 7.85D-04. 46 vectors produced by pass 4 Test12= 6.51D-15 1.01D-09 XBig12= 8.48D-09 7.98D-06. 4 vectors produced by pass 5 Test12= 6.51D-15 1.01D-09 XBig12= 4.45D-13 4.45D-08. 2 vectors produced by pass 6 Test12= 6.51D-15 1.01D-09 XBig12= 3.67D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 436 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.624 4.657 115.302 3.029 -15.993 117.303 279.124 10.775 202.999 8.070 -53.714 223.639 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1840.700S 2018-03-30T18:24:48.000+02:00 -18.74778 -9.95405 -9.90665 -9.90612 -9.89933 -9.89915 -9.89863 -9.89683 -9.89658 -9.89408 -9.89385 -9.89362 -9.89250 -9.87427 -0.91659 -0.77359 -0.74980 -0.69543 -0.67834 -0.66672 -0.64803 -0.61324 -0.56124 -0.54193 -0.52714 -0.51720 -0.48605 -0.46031 -0.44233 -0.41119 -0.40775 -0.39768 -0.38940 -0.37594 -0.37127 -0.36667 -0.35995 -0.34211 -0.33070 -0.32292 -0.31693 -0.30882 -0.30285 -0.30039 -0.29239 -0.28606 -0.27587 -0.26911 -0.25803 -0.21890 -0.21211 -0.20558 -0.03073 -0.02964 0.04702 0.07553 0.08057 0.09671 0.10055 0.10618 0.11683 0.12666 0.13099 0.13608 0.14227 0.14407 0.14532 0.15384 0.15568 0.17062 0.17133 0.18287 0.18575 0.19030 0.19953 0.20384 0.20475 0.21513 0.22624 0.23089 0.23474 0.24173 0.25472 0.26449 0.27626 0.28041 0.28433 0.29756 0.30617 0.31725 0.32289 0.33266 0.33592 0.34851 0.35313 0.35860 0.36852 0.37654 0.39140 0.39575 0.40310 0.41147 0.42018 0.42391 0.43198 0.43652 0.44184 0.44515 0.47970 0.48401 0.49575 0.50109 0.51463 0.52014 0.54238 0.54666 0.55273 0.57837 0.60452 0.62899 0.63923 0.66545 0.67244 0.69651 0.70952 0.71993 0.77732 0.80586 0.81480 0.86998 0.88381 0.88997 0.91023 0.92445 0.93834 0.94431 0.96703 0.98101 1.00343 1.01357 1.04495 1.05706 1.08518 1.10102 1.10702 1.11613 1.12462 1.15731 1.17244 1.18038 1.18375 1.19180 1.22048 1.23899 1.28579 1.32973 1.37533 1.40940 1.42560 1.47668 1.52458 1.78622 22.33748 22.48784 22.56286 22.56913 22.58402 22.62208 22.65519 22.66671 22.68114 22.68971 22.69512 22.72703 22.79244 41.56682 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 C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.438848 0.283742 -0.267823 -0.469323 -0.454370 -0.398379 -0.405665 0.527763 -0.761730 -0.435300 -0.358169 -0.234251 -0.262823 -0.244784 0.191026 0.180490 0.223608 0.193547 0.217628 0.201025 0.207930 0.207543 0.189873 0.260885 0.231596 0.199548 0.314184 0.217074 0.214937 0.221699 0.221534 0.225830 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 C C C C C C C C C C C C C -0.124663 0.283742 -0.076796 -0.065225 -0.043194 0.010576 -0.008249 0.527763 -0.069701 -0.218225 -0.143233 -0.012551 -0.041289 -0.018954 0.00000 -5.29510656e-01 -5.01942243e-01 -4.11029009e-01 1.75623707e+02 4.65657163e+00 1.15302301e+02 3.02900331e+00 -1.59925267e+01 1.17302586e+02 -17.0941 -13.0617 -0.0007 -0.0007 -0.0004 11.4134 32.9735 75.8525 86.6658 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 32.2076 75.6890 86.6167 157.7201 181.1140 216.2393 234.7822 252.4035 285.2787 300.9419 315.9023 355.0883 395.8977 403.9932 430.9590 455.2731 474.6738 532.2366 534.2997 617.2924 625.2401 696.6515 703.1243 771.2425 781.5479 821.2368 848.3992 853.1033 877.9249 885.2244 917.6367 934.5442 966.6031 971.7195 977.3965 987.8292 991.0000 993.2291 1029.4962 1049.1184 1072.3101 1099.4153 1107.5790 1116.8966 1136.4644 1158.9920 1170.9695 1189.6749 1206.3118 1209.7406 1229.5607 1253.1004 1276.8759 1296.7814 1318.9932 1326.4136 1335.7897 1344.5235 1351.3273 1364.7827 1382.7684 1395.5523 1438.0895 1455.4631 1457.1513 1467.2053 1473.4184 1474.5443 1482.3250 1484.0562 1590.6704 1613.3820 2927.2283 2945.0740 2965.5107 2978.3780 2981.2216 2998.5627 3029.5798 3033.6573 3038.5401 3046.1913 3092.3769 3106.0900 3114.5692 3121.2151 3135.2185 3145.5802 3161.3577 3533.1528 3.7690 2.8157 4.3610 2.0729 1.2952 2.3955 4.9341 2.8991 1.4376 1.9310 2.3208 2.2683 2.9881 2.7951 3.1288 3.0431 3.0218 3.0067 2.1341 6.3000 4.2068 3.3407 1.5555 1.9070 2.3082 1.9358 1.2677 2.4441 2.2724 1.6465 1.5191 2.0332 2.1411 1.4014 1.7583 1.7272 2.8900 1.9135 2.1200 1.7753 1.4953 1.8534 1.7107 1.7406 1.5691 1.8871 1.0535 1.1171 1.5509 2.2433 1.4784 1.4125 1.5513 1.3330 1.4454 1.4080 1.3956 1.4507 1.4386 1.4693 4.6810 1.4802 2.1401 1.0886 1.0681 1.0826 1.0760 1.0898 1.2248 1.7660 5.9488 6.1795 1.0812 1.0671 1.0633 1.0623 1.0611 1.0362 1.0958 1.0967 1.0993 1.1031 1.0992 1.0994 1.0859 1.0862 1.0915 1.0953 1.1014 1.0656 0.0023 0.0095 0.0193 0.0304 0.0250 0.0660 0.1602 0.1088 0.0689 0.1030 0.1365 0.1685 0.2759 0.2688 0.3424 0.3716 0.4012 0.5018 0.3590 1.4144 0.9689 0.9553 0.4531 0.6683 0.8307 0.7692 0.5376 1.0480 1.0319 0.7602 0.7537 1.0462 1.1786 0.7796 0.9897 0.9930 1.6722 1.1122 1.3238 1.1513 1.0130 1.3199 1.2364 1.2793 1.1940 1.4935 0.8511 0.9316 1.3297 1.9343 1.3169 1.3068 1.4902 1.3207 1.4816 1.4596 1.4671 1.5451 1.5478 1.6125 5.2734 1.6985 2.6077 1.3587 1.3361 1.3731 1.3763 1.3961 1.5856 2.2917 8.8682 9.4771 5.4585 5.4531 5.5094 5.5519 5.5563 5.4893 5.9256 5.9465 5.9797 6.0309 6.1929 6.2493 6.2066 6.2345 6.3216 6.3854 6.4853 7.8371 0.7986 0.4656 0.7599 0.3478 6.9213 2.4939 0.0593 6.7053 61.4929 84.0876 6.9222 1.0000 10.7523 0.2588 2.6071 4.3705 3.1197 12.8562 4.6677 0.1618 2.5950 3.8234 56.7329 34.4084 3.1143 1.5933 1.5133 8.5427 26.3988 3.6150 1.9193 0.6198 4.6851 1.3357 13.6138 8.1090 0.9988 1.4652 6.7807 1.9472 3.3522 8.3130 7.3618 52.2227 6.1704 15.3531 0.1207 0.5336 17.5137 0.1004 14.9410 7.2393 8.7448 5.3576 2.0983 3.4189 0.8184 0.7222 0.3158 17.7770 1.6214 23.8254 9.0514 5.4656 13.7821 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