Gaussian 09 GINC-KIMIK2031 CBGUSER 000091149 EM64L-G09RevD.01 19-Jun-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 148.1171 0 1 AuxInfo=1/0/N:12,11,9,10,8,4,6,3,7,5,2,1/CRV:2.3,9.3/rA:32OCCCCCC3CCCC3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s5;s3s6;s4;s5;s8;s7;s10;s2;s3;s3;s4;s4;s5;s6;s6;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32191.inp" -scrdir="/scratch/" chk=000091149.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 000091149 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 1 1 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 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 1.0078250 1.0078250 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 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 2 5 3 4 13 7 14 15 8 16 17 6 9 18 7 19 20 11 10 21 22 23 24 25 12 26 27 28 29 30 31 32 1.4355 1.4355 1.5331 1.5228 1.0986 1.5053 1.0973 1.0942 1.5276 1.0976 1.0975 1.5332 1.5228 1.0979 1.5054 1.0961 1.0976 1.3398 1.5285 1.0943 1.0967 1.0942 1.0957 1.0954 1.5203 1.0962 1.0963 1.0848 1.0847 1.0947 1.0946 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 14 2 2 2 8 8 16 1 1 1 6 6 9 5 5 5 7 7 19 3 3 6 4 4 4 10 10 21 5 5 5 23 23 24 8 8 8 12 12 26 7 7 28 10 10 10 30 30 31 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 5 3 4 13 4 13 13 7 14 15 14 15 15 8 16 17 16 17 17 6 9 18 9 18 18 7 19 20 19 20 20 6 11 11 10 21 22 21 22 22 23 24 25 24 25 25 12 26 27 26 27 27 28 29 29 30 31 32 31 32 32 111.9377 110.1838 107.6452 108.3944 110.9685 110.5092 109.0548 109.3503 110.2425 111.5093 108.0882 109.7532 107.8255 111.4093 110.0872 109.1584 110.3577 110.0282 105.6336 110.1876 107.6511 108.7722 110.9683 110.6272 108.5492 109.3378 110.1945 110.0789 111.695 107.9546 107.5347 113.6973 123.1463 123.1435 111.2432 111.0259 109.7474 107.5642 109.6945 107.4672 111.329 111.0357 110.3366 108.7634 108.5935 106.6342 111.4957 109.8819 109.8567 109.2382 109.0389 107.2272 121.3219 121.2234 117.4547 111.012 111.0207 110.2552 108.3142 108.069 108.0623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 2 2 2 1 1 1 4 4 4 13 13 13 1 1 1 3 3 3 13 13 13 2 2 14 14 15 15 2 2 2 16 16 16 17 17 17 1 1 1 9 9 9 18 18 18 1 1 1 6 6 6 18 18 18 5 5 19 19 20 20 3 3 6 6 4 4 4 21 21 21 22 22 22 8 8 8 26 26 26 27 27 27 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 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 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 2 2 2 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 3 4 13 6 9 18 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 6 11 6 11 6 11 10 21 22 10 21 22 10 21 22 7 19 20 7 19 20 7 19 20 23 24 25 23 24 25 23 24 25 3 11 3 11 3 11 28 29 28 29 12 26 27 12 26 27 12 26 27 30 31 32 30 31 32 30 31 32 -62.8213 176.0459 58.2181 62.8312 -176.0304 -58.5952 55.14 -63.5609 176.7017 174.2663 55.5654 -64.172 -64.6264 176.6727 56.9353 -177.7952 59.4362 -56.0829 61.5645 -61.204 -176.7232 -60.3953 176.8362 61.317 -51.187 127.5397 68.8446 -112.4287 -173.8033 4.9234 178.6468 -61.5979 57.0648 -58.7398 61.0155 179.6781 57.4407 177.196 -64.1414 -55.1477 -178.2756 63.2842 -174.2838 62.5883 -55.8519 65.1675 -57.9604 -176.4006 179.3526 -59.3062 58.7038 -59.9988 61.3424 179.3524 61.7728 -176.886 -58.8759 51.1877 -127.539 173.4203 -5.3064 -68.5602 112.713 0.7308 -179.3393 179.3383 -0.7318 -178.6184 60.1168 -57.6221 59.5906 -61.6741 -179.413 -57.0056 -178.2703 63.9908 60.2061 -60.3387 179.9351 -178.1552 61.3 -58.4262 -61.2664 178.1888 58.4626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 192 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= 6328 NPrTT= 31188 LenC2= 5914 LenP2D= 19809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.31D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00312 0.00395 0.00446 0.00464 0.00498 0.00657 0.00854 0.01187 0.01763 0.02884 0.02894 0.03289 0.03472 0.03555 0.03566 0.03735 0.04172 0.04337 0.04703 0.04811 0.04853 0.04888 0.04986 0.05547 0.05619 0.05664 0.05733 0.05843 0.06002 0.07920 0.08207 0.08352 0.08437 0.08587 0.08919 0.09009 0.09666 0.09967 0.12177 0.12262 0.12363 0.13867 0.15127 0.15937 0.15958 0.16000 0.16000 0.16000 0.16006 0.16080 0.16140 0.18583 0.18943 0.21247 0.21788 0.21911 0.23537 0.24948 0.27368 0.27622 0.28875 0.29624 0.29930 0.30124 0.30457 0.30964 0.31619 0.33707 0.33867 0.33895 0.33962 0.33971 0.33997 0.34039 0.34066 0.34106 0.34118 0.34132 0.34205 0.34272 0.34278 0.34292 0.34322 0.34386 0.35030 0.35413 0.35657 0.35803 0.39190 0.58415 RFO step: Lambda=-3.57470288D-07. 1 2 3 0.00203281 0.00000413 0.00000000 0.00000158 0.00000015 0.00000015 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 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 2.79758 2.79478 2.93772 2.90148 2.10911 2.87316 2.09813 2.08857 2.92029 2.09455 2.09310 2.93762 2.88991 2.10670 2.87201 2.09007 2.09722 2.56755 2.92176 2.09570 2.09876 2.08841 2.08751 2.08502 2.91704 2.09597 2.09559 2.07254 2.07256 2.09100 2.09112 2.08906 1.96504 1.91922 1.84530 1.89446 1.99093 1.89406 1.91770 1.93877 1.87203 1.91928 1.91870 1.92962 1.88377 1.99153 1.89568 1.87714 1.92191 1.91148 1.86117 1.91940 1.85424 1.89157 1.97700 1.89321 1.92673 1.93065 1.91654 1.87276 1.93753 1.92008 1.88460 1.98507 2.14824 2.14940 1.96431 1.92513 1.91261 1.89906 1.90274 1.85673 1.93185 1.92296 1.92674 1.89604 1.89640 1.88892 1.97084 1.90466 1.90373 1.91323 1.91361 1.85409 2.12246 2.12310 2.03759 1.93730 1.93755 1.94608 1.87788 1.88122 1.88101 -1.04952 3.07675 1.02003 1.06120 -3.07629 -1.00571 0.93004 -1.16712 3.07188 2.99937 0.90221 -1.14197 -1.13976 3.04626 1.00208 -3.01906 1.11298 -0.89501 1.15315 -0.99799 -3.00598 -0.97797 -3.12911 1.14608 -0.87744 2.23170 1.19180 -1.98225 -3.01331 0.09584 3.05232 -1.10643 0.93206 -1.09400 1.03044 3.06892 0.94732 3.07176 -1.17294 -0.94878 -3.09326 1.14581 -3.02052 1.11819 -0.92592 1.11712 -1.02736 -3.07147 3.12629 -1.05944 1.02590 -1.04791 1.04955 3.13490 1.07901 -3.10672 -1.02137 0.88425 -2.22487 3.01647 -0.09265 -1.18174 1.99232 0.01963 -3.13039 3.12574 -0.02428 3.13802 1.00564 -1.01296 0.99884 -1.13355 3.13104 -1.01930 3.13150 1.11291 1.04607 -1.04176 -3.13939 -3.10955 1.08581 -1.01182 -1.08058 3.11477 1.01715 -0.00002 0.00017 -0.00003 0.00008 -0.00004 0.00010 -0.00001 -0.00001 0.00010 0.00000 0.00002 -0.00013 0.00004 -0.00004 0.00009 -0.00001 0.00000 0.00002 0.00002 -0.00003 -0.00002 0.00000 0.00003 0.00003 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00004 0.00005 0.00000 0.00000 0.00003 -0.00005 0.00005 -0.00001 0.00003 -0.00002 -0.00005 0.00000 -0.00005 0.00005 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00004 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00005 0.00005 0.00000 0.00003 0.00000 -0.00002 -0.00003 -0.00001 0.00002 0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00004 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00004 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00043 0.00051 -0.00002 0.00003 -0.00020 -0.00003 -0.00014 -0.00003 0.00015 -0.00008 -0.00005 -0.00018 0.00001 -0.00022 0.00010 -0.00002 -0.00015 0.00023 0.00007 -0.00006 -0.00010 -0.00011 -0.00001 0.00005 0.00008 -0.00008 -0.00003 -0.00001 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-0.00099 0.00029 0.00064 0.00014 0.00013 0.00048 -0.00002 0.00067 0.00101 0.00052 0.00047 0.00037 0.00083 0.00073 0.00047 0.00038 -0.00020 0.00016 -0.00012 0.00024 -0.00243 -0.00237 -0.00265 -0.00230 -0.00224 -0.00252 -0.00254 -0.00248 -0.00276 -0.00053 -0.00079 -0.00067 -0.00052 -0.00078 -0.00066 -0.00050 -0.00076 -0.00064 2.79778 2.79563 2.93756 2.90169 2.10890 2.87339 2.09806 2.08853 2.92067 2.09453 2.09314 2.93701 2.88998 2.10647 2.87228 2.09004 2.09720 2.56756 2.92178 2.09560 2.09868 2.08840 2.08760 2.08509 2.91706 2.09594 2.09557 2.07256 2.07255 2.09100 2.09111 2.08909 1.96465 1.91895 1.84586 1.89428 1.99088 1.89447 1.91721 1.93900 1.87200 1.91974 1.91822 1.92960 1.88359 1.99110 1.89644 1.87736 1.92179 1.91122 1.86102 1.91927 1.85422 1.89137 1.97702 1.89375 1.92648 1.93066 1.91671 1.87289 1.93773 1.91981 1.88436 1.98456 2.14864 2.14950 1.96444 1.92509 1.91248 1.89883 1.90271 1.85705 1.93222 1.92309 1.92673 1.89605 1.89633 1.88846 1.97077 1.90473 1.90386 1.91318 1.91340 1.85422 2.12244 2.12305 2.03767 1.93749 1.93768 1.94595 1.87792 1.88107 1.88091 -1.04978 3.07635 1.02000 1.06176 -3.07578 -1.00560 0.93055 -1.16615 3.07284 3.00038 0.90367 -1.14052 -1.13911 3.04737 1.00317 -3.01706 1.11487 -0.89345 1.15514 -0.99612 -3.00444 -0.97611 -3.12738 1.14749 -0.87781 2.23142 1.19124 -1.98271 -3.01440 0.09483 3.04956 -1.10942 0.92934 -1.09617 1.02803 3.06680 0.94475 3.06896 -1.17546 -0.94952 -3.09437 1.14482 -3.02116 1.11717 -0.92682 1.11637 -1.02848 -3.07247 3.12657 -1.05881 1.02605 -1.04778 1.05003 3.13488 1.07967 -3.10571 -1.02086 0.88471 -2.22450 3.01729 -0.09192 -1.18127 1.99270 0.01943 -3.13023 3.12563 -0.02404 3.13559 1.00326 -1.01561 0.99654 -1.13579 3.12852 -1.02183 3.12902 1.11015 1.04554 -1.04255 -3.14006 -3.11006 1.08503 -1.01248 -1.08108 3.11402 1.01651 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000029 0.009791 0.002032 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.707748e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 2 5 3 4 13 7 14 15 8 16 17 6 9 18 7 19 20 11 10 21 22 23 24 25 12 26 27 28 29 30 31 32 1.4804 1.4789 1.5546 1.5354 1.1161 1.5204 1.1103 1.1052 1.5453 1.1084 1.1076 1.5545 1.5293 1.1148 1.5198 1.106 1.1098 1.3587 1.5461 1.109 1.1106 1.1051 1.1047 1.1033 1.5436 1.1091 1.1089 1.0967 1.0968 1.1065 1.1066 1.1055 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 14 2 2 2 8 8 16 1 1 1 6 6 9 5 5 5 7 7 19 3 3 6 4 4 4 10 10 21 5 5 5 23 23 24 8 8 8 12 12 26 7 7 28 10 10 10 30 30 31 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 5 3 4 13 4 13 13 7 14 15 14 15 15 8 16 17 16 17 17 6 9 18 9 18 18 7 19 20 19 20 20 6 11 11 10 21 22 21 22 22 23 24 25 24 25 25 12 26 27 26 27 27 28 29 29 30 31 32 31 32 32 112.5887 109.9633 105.7278 108.5446 114.0719 108.5217 109.8759 111.0832 107.2592 109.9669 109.9334 110.5593 107.932 114.1065 108.6146 107.5519 110.1171 109.5197 106.6371 109.9736 106.2401 108.3792 113.2736 108.473 110.3933 110.6178 109.8095 107.3014 111.0124 110.0128 107.9796 113.7361 123.085 123.1513 112.5467 110.3019 109.5846 108.808 109.0192 106.3827 110.6866 110.1773 110.3942 108.6349 108.6556 108.2272 112.9211 109.1289 109.0755 109.6197 109.6417 106.2313 121.6082 121.6448 116.7453 110.9993 111.0133 111.5021 107.5948 107.7859 107.7737 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 2 2 2 1 1 1 4 4 4 13 13 13 1 1 1 3 3 3 13 13 13 2 2 14 14 15 15 2 2 2 16 16 16 17 17 17 1 1 1 9 9 9 18 18 18 1 1 1 6 6 6 18 18 18 5 5 19 19 20 20 3 3 6 6 4 4 4 21 21 21 22 22 22 8 8 8 26 26 26 27 27 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 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 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 2 2 2 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 3 4 13 6 9 18 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 6 11 6 11 6 11 10 21 22 10 21 22 10 21 22 7 19 20 7 19 20 7 19 20 23 24 25 23 24 25 23 24 25 3 11 3 11 3 11 28 29 28 29 12 26 27 12 26 27 12 26 27 30 31 32 30 31 32 30 31 -60.1333 176.2846 58.4435 60.8023 -176.2584 -57.6231 53.2872 -66.8713 176.0057 171.8512 51.6927 -65.4303 -65.3037 174.5378 57.4148 -172.9795 63.769 -51.2805 66.0707 -57.1808 -172.2302 -56.0335 -179.285 65.6655 -50.2738 127.8669 68.2849 -113.5743 -172.6497 5.4911 174.8848 -63.3936 53.4029 -62.6818 59.0398 175.8362 54.2773 175.9989 -67.2047 -54.3613 -177.2308 65.6499 -173.0628 64.0677 -53.0515 64.0062 -58.8632 -175.9825 179.123 -60.7015 58.78 -60.0407 60.1348 179.6163 61.8225 -178.002 -58.5205 50.6635 -127.4758 172.8309 -5.3085 -67.7089 114.1517 1.1249 -179.3581 179.092 -1.391 179.7953 57.6187 -58.0382 57.2292 -64.9475 179.3956 -58.4014 179.422 63.7651 59.9354 -59.6885 -179.8736 -178.1638 62.2123 -57.9728 -61.9128 178.4633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.1171 AuxInfo=1/0/N:12,11,9,10,8,4,6,3,7,5,2,1/CRV:2.3,9.3/rA:32OCCCCCC3CCCC3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s5;s3s6;s4;s5;s8;s7;s10;s2;s3;s3;s4;s4;s5;s6;s6;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.435511 0.000000 2.435141 1.533134 0.000000 2.388482 1.522797 2.518004 0.000000 1.435545 2.379339 2.889188 3.695407 0.000000 2.435239 2.889383 2.520635 4.283815 1.533151 0.000000 2.834022 2.479051 1.505274 3.833791 2.478985 1.505413 0.000000 3.756355 2.520079 3.007509 1.527614 4.894139 5.262390 4.413889 0.000000 2.388628 3.695483 4.283812 4.764915 1.522833 2.518045 3.833850 6.130544 0.000000 4.909918 3.877274 4.415303 2.522299 6.189361 6.644723 5.874654 1.528508 7.278269 0.000000 4.109095 3.587235 2.503313 4.894460 3.587153 2.503404 1.339850 5.168696 4.894439 6.656430 0.000000 6.230463 5.039643 5.351136 3.875553 7.410145 7.739511 6.763058 2.520047 8.609404 1.520292 7.317482 0.000000 2.064658 1.098568 2.176588 2.148970 2.602502 3.261162 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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 H 1S 2S 14 H 1S 2S 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 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 H 1S|2S|14 H 1S|2S|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 1.13231 0.85939 0.93908 0.92025 0.97390 1.16978 1.30032 0.15244 0.37725 0.43080 1.17440 0.81399 0.74553 0.52067 0.82682 0.81322 0.92913 -0.00824 0.02729 0.16481 1.17420 0.81409 0.72509 0.66704 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0.51952 0.27814 0.51930 0.25249 0.51919 0.25147 0.51559 0.27251 0.51572 0.27396 0.51618 0.26412 -0.0071 -0.6026 -0.4014 0.7241 -71.2924 -79.7451 -75.4076 -0.6456 0.9860 -0.7517 4.1893 -4.2634 0.0741 -0.6456 0.9860 -0.7517 -42.7194 -1.7088 3.8258 -1.0269 7.4103 -0.9311 -3.9900 4.3272 -4.2452 -1.6224 -3381.0248 -887.0837 -170.1299 52.1518 25.4961 13.4691 2.4078 -7.5111 -5.5060 -719.0920 -595.3017 -185.8273 0.8816 9.7616 -0.5799 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 0 148.1171 AuxInfo=1/0/N:12,11,9,10,8,4,6,3,7,5,2,1/CRV:2.3,9.3/rA:32OCCCCCC3CCCC3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s5;s3s6;s4;s5;s8;s7;s10;s2;s3;s3;s4;s4;s5;s6;s6;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.480415 0.000000 2.485926 1.554577 0.000000 2.404445 1.535396 2.592545 0.000000 1.478936 2.461883 2.943628 3.761795 0.000000 2.484842 2.950187 2.545918 4.348994 1.554523 0.000000 2.895642 2.535516 1.520411 3.918645 2.527890 1.519804 0.000000 3.821545 2.585295 3.197476 1.545350 5.028953 5.429644 4.621803 0.000000 2.406442 3.762470 4.342550 4.795368 1.529276 2.575631 3.901500 6.215629 0.000000 4.963526 3.954325 4.637495 2.571168 6.308469 6.817974 6.104717 1.546126 7.328408 0.000000 4.188482 3.658812 2.532393 5.004484 3.649944 2.532641 1.358688 5.416916 4.981846 6.937249 0.000000 6.332696 5.158944 5.627422 3.952656 7.589770 7.982988 7.067946 2.575329 8.717892 1.543630 7.689753 0.000000 2.118556 1.116092 2.182818 2.183649 2.692304 3.320033 2.812494 2.814114 4.053882 4.226836 3.660853 5.262096 0.000000 2.758756 2.161862 1.110284 2.747374 3.387275 2.872985 2.166890 3.457927 4.558478 4.688407 3.210715 5.746970 3.080454 0.000000 3.440946 2.193546 1.105222 2.894465 3.924998 3.494863 2.171036 2.923173 5.381352 4.381308 2.654284 5.101908 2.498630 1.791612 0.000000 2.656525 2.161577 2.805139 1.108389 4.057818 4.475545 4.158968 2.189719 4.923723 2.847029 5.327504 4.275046 3.091383 2.499884 3.229594 0.000000 2.533648 2.147088 3.516788 1.107620 3.922748 4.848461 4.668704 2.181459 4.718515 2.771211 5.795748 4.222681 2.522075 3.719719 3.901716 1.777171 0.000000 2.114184 2.682251 3.295745 4.048418 1.114816 2.181190 2.791231 5.123586 2.183954 6.457278 3.637401 7.631985 2.427947 4.015952 4.076177 4.601513 4.123860 0.000000 3.439640 3.937074 3.499624 5.392888 2.192067 1.106017 2.176819 6.423298 2.863028 7.849401 2.663357 8.971292 4.110537 3.890817 4.323917 5.574047 5.842587 2.504626 0.000000 2.747947 3.381207 2.869090 4.547294 2.162024 1.109802 2.167009 5.721560 2.738801 6.994970 3.214882 8.224577 4.026907 2.753705 3.885563 4.398553 5.080033 3.079581 1.792404 0.000000 4.223827 2.877463 2.905767 2.192540 5.303199 5.383399 4.356398 1.108995 6.591267 2.173930 4.998570 2.789612 3.208716 3.066843 2.357311 2.528556 3.103072 5.461039 6.359981 5.620470 0.000000 4.094007 2.790367 3.506010 2.184529 5.122135 5.605242 4.738256 1.110615 6.379045 2.177880 5.373019 2.802817 2.558308 4.060155 3.113153 3.104040 2.563576 4.972400 6.495981 6.092843 1.777111 0.000000 3.386006 4.616731 5.016866 5.785433 2.180384 2.838000 4.265706 7.144944 1.105141 8.331003 5.131355 9.677802 4.776884 5.298205 6.020767 5.953377 5.747656 2.543240 2.681207 3.083904 7.463884 7.229329 0.000000 2.655348 4.065655 4.500580 4.916409 2.173557 2.830720 4.184489 6.405502 1.104660 7.420571 5.352505 8.863453 4.612108 4.442564 5.596342 4.793104 4.899801 3.101124 3.242218 2.537292 6.719573 6.748440 1.794936 0.000000 2.641983 4.017514 4.924805 4.837109 2.175322 3.528904 4.696973 6.266593 1.103342 7.245290 5.797648 8.661364 4.191465 5.191141 5.912069 5.053965 4.507107 2.516565 3.860786 3.755871 6.812860 6.370164 1.794099 1.788881 0.000000 5.101499 4.254805 4.799684 2.791737 6.511075 6.936794 6.306781 2.178211 7.427257 1.109140 7.226128 2.182373 4.775508 4.588791 4.654613 2.614707 3.067661 6.838315 8.015289 6.936670 2.531468 3.092054 8.467942 7.353490 7.394753 0.000000 5.006164 4.203663 5.188708 2.794138 6.375054 7.118324 6.580680 2.177368 7.252824 1.108936 7.491824 2.182505 4.370747 5.308764 5.078997 3.184118 2.534748 6.464195 8.131387 7.333490 3.088018 2.526465 8.274569 7.393752 7.003661 1.774126 0.000000 4.837846 4.001228 2.784368 5.162905 4.531324 3.537126 2.147291 5.257474 5.945461 6.748378 1.096743 7.296534 3.926698 3.476520 2.445877 5.530920 6.039882 4.445364 3.757357 4.155503 4.687910 5.153408 6.167406 6.311452 6.694490 7.089441 7.404548 0.000000 4.839500 4.543172 3.537415 5.968345 3.995942 2.786004 2.147674 6.464501 5.138301 7.993136 1.096750 8.762691 4.476068 4.151627 3.748496 6.287054 6.684481 3.912594 2.456637 3.483094 6.087324 6.373157 5.049934 5.555900 6.015783 8.287306 8.501955 1.867709 0.000000 6.539974 5.305966 5.849045 4.280269 7.693120 8.145238 7.186681 2.843319 8.874566 2.198030 7.700797 1.106509 5.172965 6.165526 5.253491 4.839742 4.465826 7.573643 9.065989 8.526947 3.152441 2.617623 9.780763 9.152131 8.774408 3.108701 2.547854 7.262381 8.737732 0.000000 6.611840 5.344326 5.501291 4.277129 7.804580 7.983142 6.931596 2.841633 9.016782 2.198255 7.436791 1.106573 5.518537 5.550711 4.837688 4.482260 4.789714 7.894798 8.958226 8.183358 2.602156 3.167352 9.943867 9.117884 9.090207 2.549822 3.108957 6.934229 8.523581 1.785811 0.000000 7.162264 6.092273 6.622819 4.769217 8.484514 8.939774 8.089578 3.538749 9.524010 2.203596 8.759384 1.105483 6.239797 6.655171 6.150684 4.971186 4.898421 8.563645 9.953145 9.122363 3.806536 3.818424 10.521406 9.617159 9.401570 2.529401 2.531562 8.382070 9.835639 1.787107 1.787020 0.000000 1.5804101 0.4047111 0.3339740 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= 157 157 157 157 157 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 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= 6328 NPrTT= 31188 LenC2= 5872 LenP2D= 19604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.41D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 157 157 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -505.344754677892 -505.458375679783 -0.113621001891 -505.666654574686 -0.208278894902 -505.666959912636 -0.000305337951 -505.670981820555 -0.004021907918 -505.671046016183 -0.000064195628 -505.671051042587 -0.000005026405 -505.671053278753 -0.000002236166 -505.670975986274 0.000077292480 -505.670976159053 -0.000000172779 -505.670976156141 0.000000002912 -505.670976165425 -0.000000009284 -505.670976165600 -0.000000000175 -505.670976165623 -0.000000000023 -505.670976165621 0.000000000003 -505.670976166 15 5.037123332408e+02 -2.644228464556e+03 9.005771730524e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 939524096 MDV= 856473123 LenX= 856473123 LenY= 856447082 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.79421278e-03 -2.37069318e-01 -1.57919662e-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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003492880 0.021107405 0.010053048 0.018056111 -0.001505582 0.009826375 -0.008773678 -0.009238437 -0.004510403 -0.001822292 0.000519892 -0.003048382 -0.022190818 0.008351612 0.006414500 0.001180642 -0.008559590 -0.003235688 -0.001239568 0.003301325 0.003633686 0.004369923 0.009011508 0.005379859 0.003333166 0.006296367 -0.000358622 0.000252008 -0.002439337 -0.004093232 -0.002656660 -0.010800301 -0.004627332 0.006401267 0.000716145 0.000992955 0.000259574 -0.005702307 -0.010329363 0.004168621 0.005624615 0.006875058 0.004237037 -0.003195910 -0.002132782 -0.001945717 -0.000774325 0.006859063 0.000787745 0.005204511 -0.004371678 -0.000228074 -0.005987924 -0.010168458 -0.004975314 -0.002554470 -0.002621032 -0.001328526 0.006872762 0.006356078 -0.002141647 -0.007387451 0.002644415 0.000357436 -0.002389223 -0.007848304 -0.005808390 -0.002096828 -0.002149852 -0.000154401 -0.001070493 0.006408060 0.001185353 0.004800005 -0.004017226 -0.001319218 0.002638221 0.007394142 -0.000068963 0.007840023 -0.002192895 0.004905217 -0.006516204 -0.001540409 -0.007112084 -0.003578407 -0.002165734 0.000688899 -0.002014344 -0.006987087 0.000089132 -0.007109695 0.002598595 0.008000339 0.000636436 0.000962645 0.022190818 0.006139806 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -505.680126873757 -505.680168650233 -0.000041776477 -505.680165360594 0.000003289640 -505.680169747947 -0.000004387353 -505.680155857412 0.000013890535 -505.680155978170 -0.000000120758 -505.680155944659 0.000000033511 -505.680156011424 -0.000000066765 -505.680156013400 -0.000000001976 -505.680156013424 -0.000000000024 -505.680156013412 0.000000000011 -505.680156013 11 5.029323903181e+02 -2.617056466720e+03 8.875172947125e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 939524096 MDV= 856473123 LenX= 856473123 LenY= 856447082 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= 12880 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -18.749921 -9.944615 -9.941988 -9.910211 -9.894630 -9.893934 -9.888731 -9.888165 -9.885076 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0.863609 0.876568 0.892231 0.907057 0.924782 0.959174 0.963269 0.990815 1.005433 1.014034 1.019206 1.048457 1.055201 1.078847 1.084758 1.090431 1.101471 1.107015 1.133894 1.148346 1.162756 1.190038 1.195596 1.203553 1.214818 1.237722 1.246362 1.302402 1.334265 1.347961 1.464596 1.516892 1.791315 22.407562 22.509481 22.542259 22.580523 22.626758 22.641987 22.645794 22.669629 22.684294 22.705389 22.712991 41.571157 29.117495 15.960277 15.959747 15.956524 15.955755 15.955682 15.958540 15.958728 15.956648 15.955656 15.955898 15.957680 2.400479 1.535209 1.387316 1.406738 1.491014 1.480648 1.443684 1.454803 1.482126 1.411882 1.249887 1.233456 1.187896 1.055782 1.121376 0.976648 1.227127 1.086695 1.034529 1.018548 1.194679 1.117553 1.150454 1.296591 1.319193 1.253611 1.178373 1.344830 1.155037 1.223806 1.100237 1.487970 1.893896 1.444517 1.970975 1.366031 1.938176 1.008956 1.093887 1.212438 1.134593 1.174950 1.106655 1.059884 1.143840 1.245957 1.107788 1.157022 1.178125 1.116524 1.229850 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.74992 -9.94461 -9.94199 -9.91021 -9.89463 -9.89393 -9.88873 -9.88817 -9.88508 -9.88332 -9.88074 -9.87915 -0.92210 -0.73645 -0.72869 -0.70147 -0.65985 -0.62618 -0.61359 -0.58134 -0.52943 -0.51422 -0.50837 -0.47342 -0.43286 -0.41853 -0.41463 -0.40485 -0.38568 -0.37819 -0.36818 -0.36085 -0.34857 -0.33913 -0.33295 -0.33023 -0.31924 -0.31800 -0.30171 -0.28949 -0.28630 -0.28443 -0.27384 -0.26867 -0.25092 -0.22069 -0.19248 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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 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 H 1S|2S|14 H 1S|2S|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 1.13242 0.85932 0.94430 0.93588 0.96202 1.14395 1.29571 0.18383 0.38096 0.44272 1.17449 0.81400 0.74411 0.54570 0.81534 0.79237 0.92039 0.00063 0.02307 0.17068 1.17425 0.81412 0.72355 0.68109 0.88081 0.89526 0.90775 0.12905 0.18787 0.21158 1.17428 0.81415 0.72402 0.64436 0.85459 0.89607 0.91603 0.06626 0.15635 0.19306 1.17448 0.81407 0.74599 0.52477 0.73308 0.88496 0.91170 0.00183 0.03178 0.15107 1.17426 0.81413 0.72441 0.67688 0.89587 0.87469 0.91070 0.16167 0.13151 0.20954 1.17448 0.81399 0.75850 0.34924 0.87840 0.90767 0.75859 -0.27141 -0.11882 0.13175 1.17431 0.81427 0.72449 0.61109 0.85851 0.88669 0.90802 0.04944 0.15650 0.17838 1.17423 0.81429 0.72627 0.69807 0.90272 0.88913 0.92631 0.19336 0.16931 0.23274 1.17431 0.81428 0.72425 0.60996 0.85143 0.88691 0.91148 0.04454 0.14500 0.18877 1.17441 0.81420 0.74507 0.64695 0.92641 0.90871 0.78981 0.32448 0.17048 0.29212 1.17426 0.81436 0.72462 0.68566 0.88786 0.89881 0.91275 0.17512 0.19895 0.22525 0.51572 0.28753 0.50817 0.28014 0.51289 0.26560 0.51191 0.28398 0.51121 0.27438 0.51635 0.28733 0.51178 0.28116 0.50811 0.28230 0.51546 0.28386 0.51313 0.30171 0.50923 0.28622 0.50861 0.26903 0.50908 0.25694 0.51401 0.28818 0.51407 0.28878 0.51371 0.26350 0.51365 0.26327 0.51088 0.27923 0.51086 0.27979 0.51136 0.27144 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 H H H H H H H H H H H H H H H H H H H H -0.281100 -0.000757 -0.605344 -0.439184 0.026267 -0.573668 0.617616 -0.361702 -0.726408 -0.350916 -0.792631 -0.697639 0.196751 0.211692 0.221514 0.204117 0.214403 0.196313 0.207059 0.209587 0.200687 0.185163 0.204554 0.222359 0.233981 0.197813 0.197150 0.222787 0.223085 0.209893 0.209347 0.217207 0.00000 -2.43586876e-02 -2.59484415e-01 -1.71563398e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0619 -0.6595 -0.4361 0.7931 -70.7886 -79.2599 -75.8887 -0.9771 1.0821 -0.4378 4.5238 -3.9475 -0.5763 -0.9771 1.0821 -0.4378 -39.8257 -0.0408 3.3753 -1.2881 8.4121 -2.0616 -3.3492 5.2168 -4.9950 -2.0962 -3538.0615 -913.7549 -173.1181 15.4520 27.8478 -16.6081 3.8978 -6.5238 -4.3640 -752.4545 -628.6635 -193.1243 3.3333 12.2146 -12.1895 0 -505.680156 5.993E-9 5.886E-5 3.3633293,-2.9348608,-0.4284685,-0.7264613,0.8045019,-0.3255042 C01 [X(C11H20O1)] -0.0243587 -0.2594844 -0.1715634 @ 0.000138138 -0.000004670 0.000063934 -0.000079759 -0.000040254 -0.000045329 0.000120747 0.000156453 -0.000026183 -0.000082499 0.000027086 0.000054203 -0.000156847 -0.000231870 -0.000048403 0.000010358 0.000237455 -0.000067660 -0.000014308 -0.000186695 -0.000023303 0.000045565 -0.000119107 -0.000072872 -0.000064377 -0.000087999 -0.000055251 -0.000020419 0.000047623 0.000037282 -0.000030570 -0.000018787 -0.000004276 -0.000033743 -0.000027132 -0.000010661 0.000030913 0.000039198 0.000036520 -0.000030934 -0.000010878 -0.000011221 -0.000025677 -0.000017314 0.000038394 0.000041239 0.000011084 0.000000151 0.000035224 0.000021599 0.000011342 0.000004233 0.000052518 0.000033805 -0.000007529 0.000000840 0.000030477 0.000000793 -0.000028011 0.000005724 0.000027555 0.000038743 0.000017087 -0.000009773 0.000035691 0.000014939 -0.000004087 0.000018109 0.000002171 0.000009687 0.000042369 0.000024463 0.000007319 0.000035843 0.000011722 -0.000002382 -0.000007478 0.000000257 0.000026994 -0.000008132 -0.000013116 0.000015732 -0.000002070 -0.000006376 -0.000002680 0.000009008 -0.000009093 0.000017251 0.000001861 0.000000381 0.000017150 0.000002520 0.000008554 0.000016687 0.000012397 0.000002337 148.1171 AuxInfo=1/0/N:12,11,9,10,8,4,6,3,7,5,2,1/CRV:2.3,9.3/rA:32OCCCCCC3CCCC3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s5;s3s6;s4;s5;s8;s7;s10;s2;s3;s3;s4;s4;s5;s6;s6;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000091149 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:12,11,9,10,8,4,6,3,7,5,2,1/CRV:2.3,9.3/rA:32OCCCCCC3CCCC3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s5;s3s6;s4;s5;s8;s7;s10;s2;s3;s3;s4;s4;s5;s6;s6;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32658.inp" -scrdir="/scratch/" chk=000091149-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 000091149 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 1 1 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 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 1.0078250 1.0078250 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 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| 0.000250 0.000060 0.015468 0.004915 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.064024e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 720.9266123765 160 368 160 47 47 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 0 148.1171 AuxInfo=1/0/N:12,11,9,10,8,4,6,3,7,5,2,1/CRV:2.3,9.3/rA:32OCCCCCC3CCCC3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s5;s3s6;s4;s5;s8;s7;s10;s2;s3;s3;s4;s4;s5;s6;s6;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.480416 0.000000 2.485926 1.554577 0.000000 2.404446 1.535396 2.592546 0.000000 1.478936 2.461884 2.943628 3.761795 0.000000 2.484842 2.950187 2.545918 4.348994 1.554522 0.000000 2.895642 2.535516 1.520411 3.918646 2.527890 1.519805 0.000000 3.821545 2.585294 3.197476 1.545349 5.028953 5.429643 4.621802 0.000000 2.406441 3.762470 4.342550 4.795368 1.529275 2.575630 3.901500 6.215629 0.000000 4.963527 3.954325 4.637495 2.571168 6.308470 6.817974 6.104717 1.546127 7.328408 0.000000 4.188483 3.658812 2.532393 5.004485 3.649944 2.532641 1.358688 5.416915 4.981846 6.937249 0.000000 6.332695 5.158943 5.627421 3.952655 7.589770 7.982987 7.067945 2.575329 8.717891 1.543629 7.689753 0.000000 2.118556 1.116091 2.182818 2.183649 2.692305 3.320034 2.812495 2.814113 4.053881 4.226836 3.660854 5.262095 0.000000 2.758756 2.161861 1.110285 2.747374 3.387275 2.872985 2.166890 3.457926 4.558478 4.688407 3.210715 5.746969 3.080454 0.000000 3.440947 2.193546 1.105222 2.894466 3.924999 3.494863 2.171035 2.923173 5.381352 4.381309 2.654284 5.101908 2.498631 1.791611 0.000000 2.656525 2.161577 2.805140 1.108389 4.057818 4.475545 4.158968 2.189719 4.923722 2.847029 5.327504 4.275046 3.091383 2.499885 3.229595 0.000000 2.533648 2.147088 3.516789 1.107620 3.922748 4.848461 4.668705 2.181459 4.718514 2.771211 5.795749 4.222680 2.522075 3.719719 3.901717 1.777171 0.000000 2.114184 2.682252 3.295745 4.048418 1.114815 2.181189 2.791232 5.123586 2.183953 6.457279 3.637401 7.631985 2.427948 4.015952 4.076178 4.601513 4.123861 0.000000 3.439639 3.937074 3.499624 5.392888 2.192067 1.106017 2.176819 6.423297 2.863027 7.849401 2.663357 8.971291 4.110537 3.890817 4.323916 5.574047 5.842587 2.504625 0.000000 2.747948 3.381208 2.869090 4.547295 2.162024 1.109801 2.167009 5.721560 2.738800 6.994970 3.214882 8.224577 4.026907 2.753706 3.885563 4.398554 5.080033 3.079581 1.792403 0.000000 4.223828 2.877463 2.905768 2.192541 5.303200 5.383399 4.356398 1.108995 6.591267 2.173930 4.998571 2.789611 3.208717 3.066843 2.357312 2.528557 3.103073 5.461040 6.359981 5.620471 0.000000 4.094008 2.790367 3.506010 2.184529 5.122136 5.605242 4.738256 1.110616 6.379045 2.177880 5.373019 2.802817 2.558308 4.060155 3.113153 3.104040 2.563577 4.972401 6.495981 6.092843 1.777111 0.000000 3.386006 4.616732 5.016866 5.785434 2.180384 2.838001 4.265707 7.144944 1.105142 8.331004 5.131355 9.677802 4.776885 5.298206 6.020768 5.953377 5.747656 2.543240 2.681207 3.083904 7.463885 7.229329 0.000000 2.655347 4.065655 4.500580 4.916409 2.173556 2.830719 4.184489 6.405501 1.104661 7.420571 5.352505 8.863452 4.612108 4.442564 5.596342 4.793103 4.899801 3.101124 3.242218 2.537291 6.719574 6.748440 1.794936 0.000000 2.641984 4.017515 4.924805 4.837110 2.175323 3.528904 4.696974 6.266594 1.103343 7.245291 5.797649 8.661364 4.191466 5.191142 5.912070 5.053966 4.507108 2.516565 3.860786 3.755872 6.812861 6.370165 1.794099 1.788882 0.000000 5.101499 4.254805 4.799685 2.791737 6.511075 6.936794 6.306781 2.178212 7.427256 1.109140 7.226129 2.182373 4.775508 4.588791 4.654614 2.614707 3.067661 6.838316 8.015289 6.936671 2.531469 3.092054 8.467943 7.353490 7.394753 0.000000 5.006164 4.203663 5.188708 2.794138 6.375055 7.118324 6.580680 2.177369 7.252824 1.108937 7.491825 2.182505 4.370747 5.308764 5.078998 3.184118 2.534748 6.464196 8.131387 7.333491 3.088019 2.526466 8.274570 7.393752 7.003662 1.774125 0.000000 4.837847 4.001228 2.784368 5.162906 4.531324 3.537127 2.147291 5.257474 5.945461 6.748378 1.096744 7.296534 3.926699 3.476520 2.445877 5.530920 6.039882 4.445365 3.757358 4.155503 4.687911 5.153408 6.167407 6.311452 6.694491 7.089441 7.404549 0.000000 4.839501 4.543172 3.537415 5.968346 3.995942 2.786004 2.147674 6.464501 5.138301 7.993137 1.096751 8.762691 4.476069 4.151627 3.748496 6.287055 6.684481 3.912595 2.456638 3.483094 6.087324 6.373157 5.049935 5.555900 6.015783 8.287306 8.501956 1.867709 0.000000 6.539973 5.305965 5.849045 4.280269 7.693120 8.145238 7.186681 2.843319 8.874565 2.198030 7.700796 1.106509 5.172964 6.165525 5.253491 4.839742 4.465826 7.573643 9.065988 8.526947 3.152441 2.617622 9.780764 9.152131 8.774408 3.108701 2.547855 7.262381 8.737732 0.000000 6.611840 5.344325 5.501290 4.277128 7.804580 7.983141 6.931596 2.841633 9.016782 2.198254 7.436791 1.106573 5.518537 5.550710 4.837688 4.482259 4.789714 7.894798 8.958226 8.183358 2.602155 3.167351 9.943867 9.117883 9.090207 2.549822 3.108957 6.934229 8.523581 1.785810 0.000000 7.162264 6.092272 6.622819 4.769217 8.484514 8.939773 8.089578 3.538749 9.524010 2.203596 8.759384 1.105483 6.239796 6.655170 6.150684 4.971185 4.898421 8.563645 9.953145 9.122363 3.806536 3.818423 10.521406 9.617158 9.401571 2.529400 2.531562 8.382069 9.835639 1.787108 1.787020 0.000000 C11H20O 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 0 148.1171 AuxInfo=1/0/N:12,11,9,10,8,4,6,3,7,5,2,1/CRV:2.3,9.3/rA:32OCCCCCC3CCCC3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s5;s3s6;s4;s5;s8;s7;s10;s2;s3;s3;s4;s4;s5;s6;s6;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5804099 0.4047111 0.3339740 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= 6328 NPrTT= 31188 LenC2= 5872 LenP2D= 19604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.41D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 157 157 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -505.376578571336 -505.479131567298 -0.102552995962 -505.673082225541 -0.193950658242 -505.674126625888 -0.001044400347 -505.680031140179 -0.005904514291 -505.680140571467 -0.000109431288 -505.680152631466 -0.000012059999 -505.680155936535 -0.000003305069 -505.680155189072 0.000000747464 -505.680155329705 -0.000000140633 -505.680155328075 0.000000001629 -505.680155344002 -0.000000015927 -505.680155344756 -0.000000000754 -505.680155344847 -0.000000000092 -505.680155344841 0.000000000006 -505.680155345 15 5.029323971424e+02 -2.617056449726e+03 8.875172848627e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137806. IVT= 97606 IEndB= 97606 NGot= 939524096 MDV= 856472851 LenX= 856472851 LenY= 856446810 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= 12880 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85049491. 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= 12880 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= 5.36D-15 1.01D-09 XBig12= 1.53D+02 5.78D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.36D-15 1.01D-09 XBig12= 2.40D+01 1.01D+00. 96 vectors produced by pass 2 Test12= 5.36D-15 1.01D-09 XBig12= 6.10D-02 1.92D-02. 95 vectors produced by pass 3 Test12= 5.36D-15 1.01D-09 XBig12= 1.02D-05 2.68D-04. 39 vectors produced by pass 4 Test12= 5.36D-15 1.01D-09 XBig12= 2.84D-10 1.12D-06. 3 vectors produced by pass 5 Test12= 5.36D-15 1.01D-09 XBig12= 1.13D-14 7.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 425 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.679 1.643 129.618 -2.694 -6.119 93.154 189.146 8.663 216.259 -7.032 -19.174 164.196 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1356.700S 2017-06-19T07:55:46.000+02:00 -18.74992 -9.94461 -9.94199 -9.91021 -9.89463 -9.89393 -9.88873 -9.88817 -9.88508 -9.88332 -9.88074 -9.87915 -0.92210 -0.73645 -0.72869 -0.70147 -0.65985 -0.62618 -0.61359 -0.58134 -0.52943 -0.51422 -0.50837 -0.47342 -0.43286 -0.41853 -0.41463 -0.40485 -0.38568 -0.37819 -0.36818 -0.36085 -0.34857 -0.33913 -0.33295 -0.33023 -0.31924 -0.31800 -0.30171 -0.28949 -0.28630 -0.28443 -0.27384 -0.26867 -0.25092 -0.22069 -0.19248 -0.01849 0.07277 0.08952 0.09070 0.09255 0.10344 0.11043 0.12128 0.12816 0.12954 0.13386 0.14204 0.14891 0.15191 0.15413 0.16478 0.17111 0.17456 0.17899 0.18393 0.18820 0.18952 0.19607 0.20119 0.20473 0.21055 0.21341 0.22388 0.23963 0.25121 0.25510 0.25537 0.26893 0.27885 0.28008 0.29134 0.29612 0.31217 0.31988 0.32901 0.33515 0.34085 0.34870 0.35280 0.35937 0.37054 0.38239 0.38984 0.40041 0.41391 0.42433 0.43736 0.44139 0.46635 0.49057 0.49420 0.50778 0.51082 0.52945 0.55620 0.56934 0.59860 0.62537 0.65642 0.69474 0.72673 0.76463 0.84210 0.86361 0.87657 0.89223 0.90706 0.92478 0.95917 0.96327 0.99081 1.00543 1.01403 1.01921 1.04846 1.05520 1.07885 1.08476 1.09043 1.10147 1.10701 1.13389 1.14835 1.16275 1.19004 1.19560 1.20355 1.21482 1.23772 1.24636 1.30240 1.33426 1.34796 1.46459 1.51689 1.79131 22.40756 22.50948 22.54226 22.58052 22.62676 22.64199 22.64579 22.66963 22.68429 22.70539 22.71299 41.57116 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 H H H H H H H H H H H H H H H H H H H H -0.281100 -0.000749 -0.605315 -0.439207 0.026269 -0.573673 0.617605 -0.361698 -0.726409 -0.350924 -0.792631 -0.697631 0.196746 0.211685 0.221511 0.204123 0.214409 0.196312 0.207061 0.209586 0.200688 0.185164 0.204555 0.222359 0.233981 0.197815 0.197152 0.222786 0.223087 0.209892 0.209345 0.217205 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.281100 0.195997 -0.172119 -0.020674 0.222581 -0.157026 0.617605 0.024154 -0.065514 0.044043 -0.346758 -0.061189 0.00000 2.40889701e-02 2.61312674e-01 -1.68805037e-01 1.44679280e+02 1.64314479e+00 1.29618143e+02 -2.69440559e+00 -6.11928740e+00 9.31542393e+01 -16.5488 -4.1904 -0.0010 0.0007 0.0007 4.6284 48.7871 52.5804 71.0993 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 48.4156 52.3809 71.0865 116.7066 117.9158 126.5068 179.2056 208.0086 218.5173 233.6904 244.1084 295.9434 369.1131 377.1940 416.0112 452.4526 467.6015 493.8300 507.6810 621.6932 702.6254 729.8946 781.5483 803.1988 839.1999 851.2241 883.6014 896.3355 908.7720 931.6045 940.3262 970.6049 984.3566 1005.6558 1024.7685 1049.5184 1074.9419 1087.1837 1098.3217 1122.0811 1128.7091 1157.4848 1179.6633 1203.2089 1223.7293 1250.5610 1260.1925 1267.3515 1283.8199 1289.4197 1293.1075 1303.7348 1323.4932 1336.4737 1337.2133 1352.5781 1372.5940 1387.5719 1390.5017 1429.8127 1435.9497 1450.4808 1460.5254 1464.4288 1467.5958 1477.5261 1477.6282 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