Gaussian 09 GINC-KIMIK2076 CBGUSER 000230948 EM64L-G09RevD.01 3-Jan-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 196.11529999999993 0 1 AuxInfo=1/0/N:15,10,8,9,6,7,13,12,14,11,5,4,3,2,1/E:(3,4)(5,6)/CRV:9.3,12.1/rA:33OOOO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s5;s6;s7;s8s9;s1;s2s11;s3s11;s3s4;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24815.inp" -scrdir="/scratch/" chk=000230948.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000230948 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 15 5 11 5 12 13 14 14 6 7 8 16 17 9 18 19 10 20 21 10 22 23 24 25 12 13 26 27 28 29 30 15 31 32 33 1.4522 1.4399 1.4512 1.4422 1.453 1.3833 1.2067 1.5294 1.5292 1.5318 1.1071 1.1084 1.5319 1.109 1.1058 1.5345 1.1057 1.1095 1.5346 1.1093 1.1057 1.1066 1.1059 1.5373 1.536 1.1132 1.1033 1.1019 1.1044 1.1052 1.4873 1.1022 1.1016 1.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 5 5 13 1 1 1 2 2 6 5 5 5 8 8 16 5 5 5 9 9 18 6 6 6 10 10 20 7 7 7 10 10 22 8 8 8 9 9 24 1 1 1 12 12 13 2 2 2 11 11 27 3 3 3 11 11 29 3 3 4 14 14 14 31 31 32 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 11 12 14 2 6 7 6 7 7 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 10 22 23 22 23 23 9 24 25 24 25 25 12 13 26 13 26 26 11 27 28 27 28 28 11 29 30 29 30 30 4 15 15 31 32 33 32 33 33 110.9921 110.5778 118.2766 105.8728 108.4238 110.5166 108.7415 106.8881 115.9179 111.4133 109.4757 108.4566 110.3031 110.8931 106.1409 111.2999 108.4368 109.7173 110.8141 110.4943 105.9167 111.5064 109.7695 109.2048 110.238 109.6937 106.2865 111.4359 109.2842 109.7731 109.6449 110.2254 106.3425 110.7604 110.0201 109.909 110.0228 109.9116 106.1129 104.9303 106.6673 105.2754 113.8101 114.065 111.2173 105.1744 105.4388 107.2385 114.3449 113.3195 110.6002 110.231 109.698 101.991 111.284 112.8063 110.4421 121.7137 108.5794 129.7052 112.6047 110.8831 110.6265 107.9327 107.5706 106.9914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 5 5 5 12 12 12 5 5 5 14 14 14 13 13 1 1 1 2 2 2 7 7 7 1 1 1 2 2 2 6 6 6 5 5 5 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 1 1 1 13 13 13 26 26 26 1 1 1 12 12 12 26 26 26 3 3 3 4 4 4 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 5 5 5 11 11 11 5 5 5 12 12 12 13 13 13 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 2 6 7 12 13 26 1 6 7 11 27 28 11 29 30 4 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 10 22 23 10 22 23 10 22 23 9 24 25 9 24 25 9 24 25 8 24 25 8 24 25 8 24 25 2 27 28 2 27 28 2 27 28 3 29 30 3 29 30 3 29 30 31 32 33 31 32 33 3.7742 120.3128 -111.6223 -12.0535 109.0087 -132.7373 6.91 -109.4138 124.7575 -14.0313 -135.2304 106.873 -73.5987 49.2789 166.3621 3.4754 -176.96 77.0172 -45.2603 -160.6575 -168.3096 69.4129 -45.9843 -47.9149 -170.1924 74.4105 -75.7512 162.1082 46.8588 169.4901 47.3496 -67.8998 48.0998 -74.0407 170.7099 51.8783 174.3389 -69.5084 173.6775 -63.862 52.2907 -69.0317 53.4288 169.5815 -52.2708 69.0623 -174.6703 68.4834 -170.1835 -53.916 -174.4325 -53.0994 63.1681 -57.9969 63.8628 -179.6422 179.8121 -58.3282 58.1668 63.1054 -175.035 -58.54 58.2108 -63.6473 179.8546 -62.912 175.2299 58.7318 -179.6505 58.4915 -58.0066 15.6238 130.8036 -101.2023 -100.6149 14.565 142.559 130.3133 -114.5068 13.4873 -174.1682 63.8878 -60.8919 -58.9495 179.1065 54.3269 71.5489 -50.3951 -175.1748 -2.2357 -123.288 118.1698 177.2828 56.2305 -62.3117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40272 LenC2= 7277 LenP2D= 24203. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.80D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00298 0.00499 0.00529 0.00557 0.00663 0.00940 0.01019 0.01923 0.02009 0.02021 0.03727 0.03834 0.03940 0.04116 0.04229 0.04713 0.04734 0.04827 0.04849 0.05064 0.05187 0.05231 0.05542 0.05575 0.05859 0.06164 0.06270 0.07217 0.07403 0.07651 0.07968 0.08022 0.08033 0.08064 0.08095 0.08197 0.08310 0.08418 0.10200 0.10997 0.11400 0.11537 0.12007 0.12120 0.13323 0.13752 0.15356 0.15606 0.16037 0.16355 0.16558 0.16961 0.18778 0.21502 0.22909 0.24104 0.25280 0.26717 0.27067 0.27706 0.27954 0.28195 0.29011 0.29232 0.29284 0.30812 0.32309 0.32662 0.32704 0.32716 0.32792 0.32927 0.32972 0.33028 0.33054 0.33061 0.33090 0.33134 0.33252 0.33338 0.33424 0.33470 0.33510 0.33626 0.33799 0.34327 0.35339 0.37694 0.39137 0.43059 0.49599 0.92091 RFO step: Lambda=-2.85685855D-07. 1 2 3 0.00227496 0.00000323 0.00000000 0.00000196 0.00000143 0.00000143 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 2.84645 2.80287 2.78821 2.79140 2.82130 2.65450 2.36443 2.91063 2.89606 2.92606 2.08972 2.09344 2.92515 2.09310 2.08781 2.92453 2.09132 2.09239 2.92506 2.09258 2.09095 2.09810 2.09153 2.91746 2.90776 2.08569 2.08016 2.09228 2.08386 2.08128 2.85955 2.07723 2.08522 2.08666 1.88993 1.84978 2.03230 1.83501 1.89329 1.91503 1.95513 1.89561 1.96514 1.93727 1.91277 1.87971 1.93199 1.91990 1.88061 1.93922 1.88116 1.89744 1.92483 1.94055 1.87856 1.93834 1.91328 1.89832 1.92961 1.90950 1.87338 1.94532 1.89705 1.91167 1.90750 1.92849 1.87207 1.93709 1.90907 1.92072 1.91021 1.91951 1.86582 1.81425 1.88112 1.88254 1.98131 1.97415 1.92247 1.79862 1.87357 1.93979 1.97850 1.94501 1.92382 1.92566 1.91522 1.82457 1.92005 1.93367 1.94279 2.14745 1.93393 2.20175 1.94445 1.91104 1.90529 1.92056 1.91080 1.87015 -0.14150 1.95281 -2.17705 -0.25185 1.85586 -2.35198 0.50121 -1.55162 2.55000 -0.65423 -2.74728 1.43092 -1.52420 0.59418 2.67933 0.01491 -3.11637 1.16759 -0.97176 -3.01301 -3.09791 1.04592 -0.99533 -0.95528 -3.09463 1.14730 -1.16295 3.00950 0.97804 3.12319 1.01246 -1.01900 0.94753 -1.16320 3.08852 0.96170 3.09909 -1.14064 3.08987 -1.05592 0.98754 -1.11691 1.02049 3.06395 -0.95067 1.15270 -3.09023 1.13417 -3.04564 -1.00539 -3.06657 -0.96319 1.07706 -0.97572 1.13372 -3.10461 -3.10363 -0.99419 1.05066 1.11998 -3.05376 -1.00891 0.97077 -1.13799 3.10037 -1.12646 3.04796 1.00314 3.10064 0.99188 -1.05294 0.55017 2.56938 -1.53136 -1.48881 0.53040 2.71284 2.58730 -1.67668 0.50576 3.12052 1.00501 -1.15061 -1.16319 3.00448 0.84887 1.07086 -1.04465 3.08292 -0.06218 -2.19069 2.05019 3.09012 0.96161 -1.08069 -0.00010 -0.00002 0.00012 -0.00013 0.00017 -0.00013 0.00011 0.00005 0.00000 0.00000 -0.00002 0.00001 0.00004 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00002 0.00006 -0.00003 0.00004 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 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-0.00019 -0.00002 -0.00002 -0.00001 -0.00033 -0.00034 -0.00033 -0.00195 -0.00213 -0.00202 -0.00243 -0.00261 -0.00249 2.84623 2.80275 2.78833 2.79103 2.82162 2.65434 2.36460 2.91078 2.89599 2.92603 2.08969 2.09345 2.92525 2.09312 2.08777 2.92461 2.09130 2.09235 2.92514 2.09254 2.09093 2.09805 2.09154 2.91762 2.90768 2.08574 2.08025 2.09226 2.08383 2.08129 2.85951 2.07721 2.08521 2.08667 1.89017 1.85009 2.03237 1.83498 1.89380 1.91460 1.95493 1.89592 1.96497 1.93726 1.91295 1.87954 1.93216 1.91977 1.88056 1.93900 1.88124 1.89754 1.92461 1.94073 1.87866 1.93825 1.91334 1.89838 1.92956 1.90943 1.87347 1.94516 1.89712 1.91169 1.90751 1.92847 1.87218 1.93708 1.90912 1.92069 1.91017 1.91946 1.86592 1.81475 1.88034 1.88305 1.98144 1.97387 1.92243 1.79921 1.87391 1.93968 1.97804 1.94513 1.92340 1.92594 1.91506 1.82443 1.92009 1.93368 1.94276 2.14748 1.93406 2.20159 1.94449 1.91097 1.90522 1.92072 1.91076 1.87011 -0.14399 1.95034 -2.17968 -0.24824 1.85950 -2.34854 0.50156 -1.55176 2.54999 -0.65237 -2.74535 1.43321 -1.52311 0.59540 2.68035 0.01539 -3.11635 1.16690 -0.97279 -3.01398 -3.09844 1.04506 -0.99614 -0.95568 -3.09536 1.14662 -1.16255 3.01025 0.97858 3.12368 1.01330 -1.01837 0.94816 -1.16222 3.08929 0.96171 3.09903 -1.14052 3.09023 -1.05563 0.98800 -1.11659 1.02073 3.06436 -0.95127 1.15204 -3.09070 1.13338 -3.04648 -1.00605 -3.06726 -0.96394 1.07650 -0.97570 1.13370 -3.10450 -3.10360 -0.99419 1.05079 1.11998 -3.05380 -1.00882 0.97107 -1.13772 3.10058 -1.12614 3.04826 1.00338 3.10083 0.99204 -1.05284 0.54686 2.56661 -1.53495 -1.49155 0.52821 2.70983 2.58475 -1.67868 0.50295 3.12032 1.00480 -1.15080 -1.16321 3.00446 0.84885 1.07053 -1.04499 3.08259 -0.06413 -2.19283 2.04818 3.08769 0.95900 -1.08319 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000167 0.000027 0.008162 0.002275 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.241359e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 15 5 11 5 12 13 14 14 6 7 8 16 17 9 18 19 10 20 21 10 22 23 24 25 12 13 26 27 28 29 30 15 31 32 33 1.5063 1.4832 1.4755 1.4771 1.493 1.4047 1.2512 1.5402 1.5325 1.5484 1.1058 1.1078 1.5479 1.1076 1.1048 1.5476 1.1067 1.1072 1.5479 1.1073 1.1065 1.1103 1.1068 1.5439 1.5387 1.1037 1.1008 1.1072 1.1027 1.1014 1.5132 1.0992 1.1035 1.1042 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 5 5 13 1 1 1 2 2 6 5 5 5 8 8 16 5 5 5 9 9 18 6 6 6 10 10 20 7 7 7 10 10 22 8 8 8 9 9 24 1 1 1 12 12 13 2 2 2 11 11 27 3 3 3 11 11 29 3 3 4 14 14 14 31 31 32 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 11 12 14 2 6 7 6 7 7 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 10 22 23 22 23 23 9 24 25 24 25 25 12 13 26 13 26 26 11 27 28 27 28 28 11 29 30 29 30 30 4 15 15 31 32 33 32 33 33 108.2853 105.9847 116.442 105.1381 108.4775 109.7232 112.0205 108.6106 112.5945 110.9974 109.5934 107.6993 110.695 110.0023 107.7508 111.1091 107.7825 108.7154 110.2844 111.1853 107.6338 111.0585 109.6226 108.7659 110.5583 109.4065 107.3367 111.4587 108.6932 109.5306 109.2919 110.4942 107.2617 110.9873 109.3819 110.0493 109.4472 109.9798 106.9034 103.9491 107.7803 107.8614 113.5209 113.1106 110.1497 103.0531 107.3474 111.1419 113.3595 111.4407 110.2266 110.3322 109.7341 104.54 110.0107 110.7913 111.3137 123.0396 110.8063 126.1512 111.4088 109.4943 109.1652 110.0398 109.4805 107.1516 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 5 5 5 12 12 12 5 5 5 14 14 14 13 13 1 1 1 2 2 2 7 7 7 1 1 1 2 2 2 6 6 6 5 5 5 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 1 1 1 13 13 13 26 26 26 1 1 1 12 12 12 26 26 26 3 3 3 4 4 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 5 5 5 11 11 11 5 5 5 12 12 12 13 13 13 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 2 6 7 12 13 26 1 6 7 11 27 28 11 29 30 4 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 10 22 23 10 22 23 10 22 23 9 24 25 9 24 25 9 24 25 8 24 25 8 24 25 8 24 25 2 27 28 2 27 28 2 27 28 3 29 30 3 29 30 3 29 30 31 32 33 31 32 -8.1075 111.888 -124.7358 -14.43 106.3332 -134.7583 28.7172 -88.9011 146.1042 -37.4845 -157.4073 81.9857 -87.3303 34.0441 153.5142 0.8541 -178.5549 66.8983 -55.6775 -172.6325 -177.4972 59.927 -57.028 -54.7336 -177.3094 65.7356 -66.6321 172.4319 56.0375 178.9458 58.0098 -58.3846 54.2896 -66.6464 176.9592 55.1012 177.565 -65.3536 177.0366 -60.4995 56.5819 -63.9941 58.4698 175.5512 -54.4695 66.0449 -177.057 64.983 -174.5026 -57.6046 -175.7014 -55.187 61.711 -55.9046 64.9574 -177.8811 -177.8248 -56.9628 60.1986 64.1703 -174.9677 -57.8062 55.6212 -65.2023 177.6383 -64.5412 174.6354 57.4759 177.6538 56.8303 -60.3292 31.5226 147.2146 -87.7407 -85.3024 30.3896 155.4343 148.2412 -96.0668 28.978 178.7926 57.5826 -65.925 -66.646 172.144 48.6364 61.3557 -59.8542 176.6382 -3.5626 -125.5174 117.4674 177.0509 55.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:15,10,8,9,6,7,13,12,14,11,5,4,3,2,1/E:(3,4)(5,6)/CRV:9.3,12.1/rA:33OOOO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s5;s6;s7;s8s9;s1;s2s11;s3s11;s3s4;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.316857 0.000000 3.675946 4.074714 0.000000 4.208741 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10.012269 10.603419 10.650573 4.464080 4.889775 5.635837 4.722308 5.233400 1.804769 0.000000 6.629897 7.099978 3.116824 2.819325 7.644854 8.768192 8.358560 9.598922 9.234861 10.200149 5.356362 6.001545 4.411606 2.146199 1.104211 8.471984 9.500821 9.102053 7.728024 10.479529 9.079909 8.686288 9.904874 10.900402 10.882242 5.140449 5.489584 6.551831 4.455921 4.995837 1.799204 1.776382 0.000000 1.5210589 0.2624825 0.2546557 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= 181 181 181 181 181 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 8001 NPrTT= 40272 LenC2= 7247 LenP2D= 24010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.78D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 181 182 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -729.591951915657 -729.708220302558 -0.116268386901 -729.811116864541 -0.102896561983 -729.070266416673 0.740850447868 -729.851106574114 -0.780840157441 -729.926124111406 -0.075017537293 -729.929492054968 -0.003367943562 -729.929818644069 -0.000326589101 -729.929842203192 -0.000023559123 -729.929845292975 -0.000003089783 -729.930044968257 -0.000199675282 -729.930045381180 -0.000000412922 -729.930045196905 0.000000184275 -729.930045478822 -0.000000281917 -729.930045490165 -0.000000011344 -729.930045490342 -0.000000000177 -729.930045490364 -0.000000000022 -729.930045490340 0.000000000024 -729.930045490 18 7.271848079159e+02 -3.871699657724e+03 1.332013895668e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 402653184 MDV= 251296413 LenX= 251296413 LenY= 251261376 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.23287029e-01 4.36043282e-01 -2.84875063e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012631946 -0.024099560 -0.000883289 0.008187276 0.018903547 -0.007917549 -0.007629629 0.016881691 -0.013914135 0.007006886 -0.056822490 0.041058236 0.005869942 0.008606855 0.000206127 0.005553752 0.002691404 0.003485316 0.005029864 0.002762276 -0.004836974 0.005082306 -0.006378748 0.006030004 0.001792562 -0.004792321 -0.008435425 0.005449870 -0.004207136 -0.001552096 -0.010295324 -0.008384121 0.003617695 -0.006279304 0.009740494 0.007012136 0.002080615 -0.001581378 -0.003267035 -0.006860406 0.043361030 -0.031140838 -0.019325812 0.010192453 0.000459048 -0.002526959 0.000511172 -0.001917387 0.000520993 -0.000804631 -0.003328637 0.001398663 -0.001608379 0.002579985 -0.001655270 -0.000033271 0.002453259 0.000744381 0.000067251 0.000969655 -0.000165563 0.000764551 -0.001379418 0.000461743 0.000312544 0.001306971 0.000167584 0.000266680 -0.001187053 -0.000073000 0.002599777 0.000175370 0.000338742 -0.001009375 -0.000213653 -0.004462890 0.007261582 -0.006103678 -0.006334656 -0.003100914 0.003588467 -0.007205352 -0.002045145 0.003693021 0.002576053 -0.000551013 0.001532780 0.005670262 -0.002771471 0.003696665 0.003220814 -0.002499235 0.000522042 -0.000343327 -0.001653990 0.002620871 -0.000626763 -0.002580128 0.001069519 0.056822490 0.010710340 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -729.946271127884 -729.946371660131 -0.000100532247 -729.946369643924 0.000002016207 -729.946372631323 -0.000002987399 -729.946625866092 -0.000253234769 -729.946626356625 -0.000000490533 -729.946626279873 0.000000076752 -729.946626686979 -0.000000407106 -729.946626744506 -0.000000057527 -729.946626746268 -0.000000001762 -729.946626746469 -0.000000000201 -729.946626746475 -0.000000000006 -729.946626746484 -0.000000000009 -729.946626746 13 7.264519156447e+02 -3.839468275655e+03 1.316393043533e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 402653184 MDV= 251296413 LenX= 251296413 LenY= 251261376 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811383 -18.772765 -18.769012 -18.764690 -10.035642 -9.997794 -9.962750 -9.954485 -9.952279 -9.913010 -9.893033 -9.892463 -9.888889 -9.888856 -9.888416 -1.010757 -0.982807 -0.934349 -0.896274 -0.757588 -0.717488 -0.690794 -0.672165 -0.651079 -0.621627 -0.565437 -0.552174 -0.533069 -0.502445 -0.487557 -0.460364 -0.450813 -0.437355 -0.427096 -0.420186 -0.412239 -0.404281 -0.392430 -0.390145 -0.369940 -0.367352 -0.359132 -0.355567 -0.343867 -0.338471 -0.332611 -0.329585 -0.312196 -0.300347 -0.294721 -0.285096 -0.273852 -0.272357 -0.267163 -0.266001 -0.232949 -0.220020 -0.208623 -0.050810 0.022003 0.050353 0.071832 0.087075 0.096488 0.100307 0.103971 0.112430 0.114710 0.123194 0.125868 0.129049 0.130918 0.133571 0.140659 0.146683 0.157738 0.165801 0.169903 0.171407 0.182909 0.185735 0.189618 0.194326 0.199114 0.206172 0.208388 0.211395 0.222222 0.223921 0.231212 0.242622 0.245938 0.251453 0.256447 0.268022 0.275982 0.292216 0.298036 0.307736 0.310857 0.319314 0.326031 0.338714 0.344812 0.349953 0.361429 0.366292 0.382213 0.393206 0.401473 0.409350 0.417447 0.432675 0.442188 0.460627 0.464341 0.471228 0.480821 0.490791 0.506830 0.534634 0.548249 0.570188 0.614574 0.623305 0.651641 0.666309 0.701981 0.725582 0.741358 0.793932 0.801603 0.802777 0.835233 0.847640 0.869907 0.877795 0.888445 0.926661 0.933361 0.946312 0.967829 0.976273 0.988409 1.011749 1.026789 1.037989 1.060134 1.073335 1.095224 1.106859 1.116470 1.121753 1.139767 1.150753 1.173234 1.175899 1.187399 1.208920 1.229256 1.245226 1.248679 1.289260 1.342304 1.361160 1.410893 1.464609 1.632703 1.702758 1.785502 1.839034 22.354988 22.416201 22.475615 22.566576 22.588611 22.598939 22.609580 22.614238 22.659788 22.670747 22.693828 41.495717 41.514648 41.576469 41.586621 29.116073 29.116600 29.117090 29.117190 15.958375 15.961209 15.958646 15.957623 15.957408 15.955048 15.956127 15.955942 15.958372 15.958466 15.958294 2.481891 2.246650 2.817041 2.762835 1.404725 1.581791 1.540578 1.404787 1.626825 1.635401 1.700063 1.383722 1.594737 1.765404 1.420448 1.177940 1.291878 1.584071 1.343049 1.525007 1.256677 1.502603 1.235556 1.088964 1.454205 1.424112 1.247902 1.362065 1.365788 1.450159 1.299433 1.533527 2.047158 1.167296 1.759205 1.800075 1.540424 1.736143 1.616503 2.091431 2.426434 2.285616 2.243376 2.263453 2.268178 1.997864 1.916220 1.304987 1.464649 1.368736 1.380298 1.096849 1.150933 1.366086 1.354634 1.570869 1.158432 1.757649 1.262268 1.293010 1.284145 1.302279 1.356072 1.253165 1.513383 1.673241 1.808232 1.429622 1.463022 1.202719 1.518953 1.398376 1.671541 1.285826 1.480063 1.433547 1.342112 1.587585 1.204551 1.756013 1.588121 1.412460 1.822954 1.637590 1.661065 1.349634 1.904437 1.609745 1.872757 1.799507 1.608374 1.930576 2.252978 1.909911 1.922073 2.103724 1.925056 2.511184 2.441199 2.123374 2.008633 2.349313 2.239696 2.917882 2.501712 2.191535 1.844312 1.910604 2.036495 2.441016 2.192424 1.965971 2.608493 1.549886 2.280045 2.759329 2.570352 2.615276 2.925358 2.994538 2.857403 2.892556 2.835158 2.844028 2.941417 2.887232 2.975158 3.048119 2.969920 2.921933 2.852313 2.844267 2.699140 2.802710 2.764598 2.725570 2.623501 2.751081 2.808205 2.669002 2.735811 2.779217 2.943770 2.925413 2.872795 2.828335 2.774901 2.781489 3.029086 2.884404 3.093428 2.930462 5.159291 5.046759 5.369436 5.338492 57.406310 57.414135 57.417142 57.402302 57.408866 57.386794 57.390556 57.397987 57.382072 57.371518 57.390921 105.847657 105.846441 105.840269 105.843603 7.264519156447D+02 PT2728.200S Wed Jan 3 23:48:43 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.288421 -0.273601 -0.251288 -0.209478 0.348833 -0.459497 -0.456365 -0.390471 -0.388695 -0.390561 -0.082055 -0.365918 -0.356447 0.300409 -0.777109 0.213066 0.218264 0.223054 0.202787 0.199595 0.215699 0.213324 0.199597 0.193747 0.203398 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6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|33 H 1S|2S 1.13244 0.85926 0.94520 0.94461 0.95411 1.11268 1.32503 0.20846 0.36644 0.46192 1.13243 0.85925 0.94634 0.94077 1.05706 1.10846 1.23374 0.26176 0.34790 0.38163 1.13244 0.85926 0.95473 0.89053 1.01116 1.18662 1.20879 0.21454 0.37807 0.42693 1.13254 0.85916 0.97644 0.85719 1.27148 1.05236 1.05211 0.42420 0.23262 0.38282 1.17470 0.81374 0.76690 0.45981 0.80468 0.65765 0.94734 -0.03099 -0.00604 0.05382 1.17428 0.81416 0.72585 0.62427 0.88403 0.89582 0.89035 0.11491 0.15098 0.16626 1.17427 0.81413 0.72574 0.63538 0.91148 0.89708 0.86539 0.15719 0.15084 0.13066 1.17429 0.81427 0.72276 0.63014 0.89645 0.88043 0.88040 0.13752 0.14211 0.10714 1.17429 0.81428 0.72262 0.62773 0.88001 0.88082 0.89697 0.10973 0.14215 0.13913 1.17430 0.81428 0.72314 0.62822 0.88135 0.91852 0.85318 0.14647 0.19221 0.05925 1.17447 0.81402 0.75233 0.52416 0.75648 0.87675 0.91131 0.03224 0.09516 0.13506 1.17440 0.81408 0.74602 0.62892 0.80708 0.90037 0.88563 0.12735 0.13347 0.15773 1.17445 0.81406 0.75325 0.62280 0.69942 0.96441 0.91638 0.04158 0.21190 0.13845 1.17470 0.81406 0.81532 0.21926 0.86030 0.83480 0.72491 0.05538 0.05427 0.14442 1.17417 0.81435 0.72803 0.71369 0.87385 0.93489 0.93785 0.15892 0.20434 0.21523 0.51446 0.27992 0.51085 0.27704 0.51050 0.27602 0.51248 0.27443 0.51480 0.28900 0.51118 0.26705 0.51162 0.26711 0.51509 0.28701 0.51339 0.29783 0.51485 0.28072 0.51532 0.22557 0.51203 0.24255 0.51527 0.27807 0.50779 0.23406 0.51262 0.25221 0.50628 0.24151 0.50304 0.25043 0.50223 0.24686 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.310148 -0.269346 -0.263060 -0.240914 0.358386 -0.440914 -0.462164 -0.385518 -0.387738 -0.390920 -0.071968 -0.375050 -0.336698 0.302582 -0.755333 0.205625 0.212113 0.213473 0.213090 0.196195 0.221775 0.221263 0.197897 0.188783 0.204426 0.259111 0.245421 0.206666 0.258150 0.235167 0.252210 0.246530 0.250910 0.00000 -8.94431506e-02 6.09016462e-01 1.97243825e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2273 1.5480 0.5013 1.6429 -77.5300 -100.6522 -85.9383 -8.0027 -1.2216 3.5426 10.5101 -12.6120 2.1019 -8.0027 -1.2216 3.5426 -69.1840 61.5187 -4.1749 12.6617 42.9415 0.5953 -7.2861 19.3848 -5.7397 -8.7471 -4271.5732 -622.5432 -513.3515 -23.6847 120.2923 -16.3624 -18.3506 136.1670 -29.9307 -973.2330 -862.2016 -188.1035 19.7159 62.3582 19.7409 0 -729.9466267 3.561E-9 6.573E-5 7.8140286,-9.3767113,1.5626827,-5.9497914,-0.9081983,2.6338295 C01 [X(C11H18O4)] -0.0894432 0.6090165 0.1972438 @ 0.000005821 0.000130995 -0.000081408 -0.000152952 0.000055940 0.000187835 -0.000231678 -0.000056740 0.000081902 0.000009504 -0.000102317 0.000077665 0.000017203 -0.000225635 -0.000050189 0.000008562 0.000003988 0.000023314 -0.000069081 0.000038495 0.000020215 -0.000008827 -0.000003151 0.000049504 0.000007399 -0.000052151 -0.000025745 0.000027451 0.000043236 -0.000005489 0.000021976 -0.000033707 0.000040248 0.000136514 0.000036296 -0.000190414 0.000210305 -0.000069002 -0.000014935 0.000049367 0.000202419 -0.000167234 0.000033818 -0.000008481 0.000041830 0.000019995 0.000021151 -0.000007108 0.000011250 -0.000001398 -0.000001630 0.000021533 -0.000007569 -0.000002718 0.000017974 0.000010950 0.000001661 0.000004365 -0.000004676 -0.000012677 0.000007823 0.000006676 -0.000013129 0.000008551 0.000012077 0.000004113 0.000005280 0.000003664 0.000005565 -0.000013427 -0.000005139 -0.000001178 -0.000002836 -0.000004602 -0.000005051 -0.000022329 0.000001976 0.000000946 -0.000041105 -0.000002429 0.000035698 -0.000023677 0.000009278 0.000004598 -0.000015725 0.000008478 0.000003921 -0.000019838 0.000012999 0.000004735 -0.000007218 -0.000006391 0.000012448 -0.000016197 -0.000020956 -0.000004331 0.000000198 0.000005726 -0.000012961 196.11529999999993 AuxInfo=1/0/N:15,10,8,9,6,7,13,12,14,11,5,4,3,2,1/E:(3,4)(5,6)/CRV:9.3,12.1/rA:33OOOO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s5;s6;s7;s8s9;s1;s2s11;s3s11;s3s4;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000230948 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.11529999999993 0 1 AuxInfo=1/0/N:15,10,8,9,6,7,13,12,14,11,5,4,3,2,1/E:(3,4)(5,6)/CRV:9.3,12.1/rA:33OOOO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s5;s6;s7;s8s9;s1;s2s11;s3s11;s3s4;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8191.inp" -scrdir="/scratch/" chk=000230948-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 000230948 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000275 0.000074 0.118124 0.030031 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.604536e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1066.6766952179 186 432 186 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:15,10,8,9,6,7,13,12,14,11,5,4,3,2,1/E:(3,4)(5,6)/CRV:9.3,12.1/rA:33OOOO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s5;s6;s7;s8s9;s1;s2s11;s3s11;s3s4;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.367830 0.000000 3.769662 4.018795 0.000000 4.372132 5.596490 2.335640 0.000000 1.506278 1.475457 4.587797 5.676205 0.000000 2.472207 2.500692 5.808551 6.638565 1.540242 0.000000 2.485073 2.443125 5.310108 6.488980 1.532528 2.556324 0.000000 3.021199 3.863276 6.744115 7.200451 2.545402 1.548407 2.988812 0.000000 3.036920 3.825754 6.327132 7.071732 2.540356 2.983651 1.547924 2.550863 0.000000 3.624230 4.328166 7.273981 7.881710 2.972148 2.552391 2.558328 1.547595 1.547874 0.000000 1.483217 2.365490 2.488580 3.354044 2.422957 3.420805 3.545993 4.312453 4.417630 5.046176 0.000000 2.384827 1.477143 3.088796 4.524736 2.357814 3.166674 3.629454 4.487590 4.826980 5.277606 1.543851 0.000000 2.441607 3.152219 1.492969 2.766763 3.354847 4.665750 3.962645 5.447152 4.866219 5.859322 1.538718 2.578219 0.000000 4.509686 5.191836 1.404700 1.251205 5.586494 6.662609 6.399684 7.457722 7.231918 8.107380 3.245568 4.082397 2.463705 0.000000 5.901590 6.227530 2.402716 2.467617 6.847528 7.900086 7.688261 8.817671 8.636057 9.507735 4.534475 5.043683 3.790120 1.513208 0.000000 2.674449 2.756961 5.666156 6.343949 2.176595 1.105834 3.504506 2.197874 3.982610 3.516601 3.263385 2.916364 4.708515 6.381948 7.542507 0.000000 3.418863 2.705469 6.476966 7.549143 2.153383 1.107800 2.822912 2.190495 3.388989 2.831686 4.235018 3.639893 5.405043 7.447633 8.601606 1.788035 0.000000 3.427541 2.643569 6.009656 7.407459 2.147624 2.830147 1.107621 3.408825 2.193552 2.851260 4.334973 4.054932 4.782880 7.197463 8.391677 3.826964 2.645341 0.000000 2.680569 2.660049 4.755195 6.062661 2.157740 3.497628 1.104823 3.980711 2.202901 3.523296 3.467911 3.707068 3.436991 5.896137 7.150387 4.317045 3.818399 1.785741 0.000000 4.013725 4.674629 7.671357 8.052867 3.501449 2.184771 3.994548 1.106678 3.515429 2.196051 5.197796 5.239056 6.439074 8.334887 9.658338 2.536683 2.514092 4.238698 5.031096 0.000000 2.696666 4.186919 6.403810 6.525545 2.818509 2.174085 3.386718 1.107243 2.822122 2.181688 3.998854 4.521149 5.103820 6.942568 8.352140 2.498706 3.094092 4.075328 4.193602 1.783538 0.000000 2.721676 4.157584 5.953561 6.383911 2.819990 3.389922 2.172789 2.823633 1.107344 2.180526 4.122992 4.876711 4.461458 6.697003 8.159781 4.207826 4.065423 3.094944 2.495462 3.835999 2.643247 0.000000 4.034214 4.620164 7.037739 7.856479 3.494154 3.986423 2.183016 3.514630 1.106484 2.195335 5.346903 5.731288 5.587178 7.987975 9.373988 5.029584 4.212366 2.510844 2.549395 4.363587 3.835593 1.782603 0.000000 4.368103 4.518570 7.881439 8.715323 3.381617 2.831362 2.841757 2.183617 2.184708 1.110266 5.689819 5.649182 6.516616 8.825377 10.166817 3.845726 2.659385 2.686499 3.861271 2.509746 3.095663 3.095323 2.509100 0.000000 4.383626 5.383577 8.064105 8.441051 3.977408 3.512698 3.516182 2.189627 2.188982 1.106790 5.852307 6.247144 6.616448 8.795804 10.242503 4.360203 3.843234 3.860412 4.364667 2.538916 2.506265 2.501620 2.537890 1.781084 0.000000 2.102923 3.305211 2.754081 2.876581 3.244817 3.901849 4.470358 4.643696 5.136065 5.588489 1.103699 2.222442 2.180786 3.026765 4.300704 3.483005 4.811886 5.294348 4.478329 5.409565 4.139375 4.709770 6.124287 6.317312 6.289250 0.000000 3.317339 2.088847 2.717242 4.546671 3.280129 4.190367 4.340076 5.551558 5.667515 6.246723 2.223247 1.100774 2.698679 3.820027 4.514408 3.957795 4.524752 4.659018 4.211806 6.305739 5.607034 5.732970 6.478992 6.554550 7.240599 2.844923 0.000000 2.887102 2.141863 3.888341 4.997501 2.807312 3.061667 4.259646 4.416261 5.317466 5.464176 2.204312 1.107187 3.502080 4.654729 5.526642 2.455729 3.499384 4.611068 4.557527 4.969043 4.469662 5.397490 6.299893 5.799815 6.407628 2.436196 1.811160 0.000000 2.666739 4.002745 2.134657 2.444626 3.852342 5.107621 4.283523 5.602110 4.872222 5.927899 2.178286 3.520720 1.102729 2.588428 4.041046 5.200698 5.959372 5.240157 3.721937 6.617321 5.085474 4.242148 5.542686 6.716501 6.532143 2.518273 3.773575 4.347250 0.000000 2.746859 2.868925 2.065813 3.763012 3.224239 4.701823 3.491909 5.545423 4.572075 5.719670 2.187181 2.760195 1.101365 3.294641 4.434551 4.947230 5.275845 4.185330 2.763768 6.580637 5.382343 4.339224 5.143705 6.250902 6.538706 3.098268 2.745481 3.834122 1.819862 0.000000 6.095175 6.000025 2.431805 3.342030 6.829150 7.926619 7.633366 8.985802 8.735002 9.631369 4.683157 4.886716 3.924549 2.170809 1.099225 7.603994 8.508315 8.216166 7.067071 9.831227 8.647538 8.383969 9.436859 10.188894 10.448475 4.646919 4.151250 5.417707 4.411375 4.346829 0.000000 6.310012 6.683462 3.171683 2.786055 7.287052 8.174100 8.283378 9.090843 9.196357 9.930275 4.913965 5.361518 4.469891 2.149847 1.103453 7.676522 8.894762 8.989931 7.859409 9.845424 8.587792 8.709883 10.012269 10.603418 10.650573 4.464079 4.889775 5.635837 4.722308 5.233399 1.804769 0.000000 6.629897 7.099977 3.116823 2.819325 7.644853 8.768192 8.358561 9.598921 9.234861 10.200149 5.356362 6.001545 4.411605 2.146199 1.104211 8.471984 9.500821 9.102053 7.728024 10.479530 9.079909 8.686288 9.904874 10.900402 10.882242 5.140449 5.489585 6.551831 4.455922 4.995837 1.799203 1.776382 0.000000 C11H18O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:15,10,8,9,6,7,13,12,14,11,5,4,3,2,1/E:(3,4)(5,6)/CRV:9.3,12.1/rA:33OOOO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s5;s6;s7;s8s9;s1;s2s11;s3s11;s3s4;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5210588 0.2624825 0.2546557 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= 8001 NPrTT= 40272 LenC2= 7247 LenP2D= 24010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.78D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -729.613602910470 -729.720070370186 -0.106467459716 -729.770559976246 -0.050489606060 -729.307808358845 0.462751617401 -729.907880764273 -0.600072405428 -729.943640115120 -0.035759350847 -729.946628317491 -0.002988202371 -729.946719628560 -0.000091311069 -729.946730687005 -0.000011058445 -729.946553357283 0.000177329722 -729.946554103354 -0.000000746071 -729.946553856071 0.000000247283 -729.946554215311 -0.000000359240 -729.946554241530 -0.000000026218 -729.946554243445 -0.000000001915 -729.946554243626 -0.000000000181 -729.946554243626 0.000000000000 -729.946554244 17 7.264521407999e+02 -3.839468030616e+03 1.316392640355e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 939524096 MDV= 788167013 LenX= 788167013 LenY= 788131976 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511355. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.42D-15 1.00D-09 XBig12= 1.29D+02 3.12D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.42D-15 1.00D-09 XBig12= 5.10D+01 1.83D+00. 99 vectors produced by pass 2 Test12= 7.42D-15 1.00D-09 XBig12= 1.95D-01 6.02D-02. 99 vectors produced by pass 3 Test12= 7.42D-15 1.00D-09 XBig12= 5.60D-05 9.20D-04. 53 vectors produced by pass 4 Test12= 7.42D-15 1.00D-09 XBig12= 4.02D-09 6.88D-06. 3 vectors produced by pass 5 Test12= 7.42D-15 1.00D-09 XBig12= 1.72D-13 3.61D-08. 1 vectors produced by pass 6 Test12= 7.42D-15 1.00D-09 XBig12= 1.34D-16 1.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 453 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.873 5.637 110.954 -3.796 1.056 108.284 217.063 3.892 197.537 -11.275 23.263 189.207 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1811.900S Wed Jan 3 23:56:45 2018 -18.81139 -18.77278 -18.76905 -18.76470 -10.03565 -9.99779 -9.96276 -9.95449 -9.95229 -9.91301 -9.89303 -9.89245 -9.88887 -9.88884 -9.88841 -1.01076 -0.98282 -0.93435 -0.89629 -0.75757 -0.71749 -0.69080 -0.67217 -0.65108 -0.62163 -0.56544 -0.55217 -0.53307 -0.50245 -0.48756 -0.46037 -0.45081 -0.43736 -0.42708 -0.42019 -0.41224 -0.40428 -0.39243 -0.39014 -0.36994 -0.36736 -0.35913 -0.35557 -0.34388 -0.33847 -0.33261 -0.32959 -0.31220 -0.30035 -0.29473 -0.28510 -0.27385 -0.27236 -0.26717 -0.26600 -0.23295 -0.22003 -0.20864 -0.05082 0.02199 0.05035 0.07183 0.08707 0.09648 0.10030 0.10397 0.11243 0.11471 0.12320 0.12586 0.12903 0.13091 0.13357 0.14065 0.14668 0.15773 0.16580 0.16991 0.17141 0.18290 0.18574 0.18961 0.19432 0.19911 0.20616 0.20839 0.21140 0.22221 0.22392 0.23122 0.24262 0.24592 0.25146 0.25645 0.26802 0.27595 0.29222 0.29804 0.30774 0.31086 0.31933 0.32607 0.33870 0.34479 0.34992 0.36141 0.36628 0.38222 0.39321 0.40146 0.40937 0.41744 0.43269 0.44221 0.46060 0.46432 0.47123 0.48081 0.49078 0.50682 0.53461 0.54821 0.57018 0.61454 0.62330 0.65164 0.66632 0.70198 0.72559 0.74138 0.79392 0.80159 0.80282 0.83524 0.84765 0.86991 0.87781 0.88844 0.92665 0.93337 0.94630 0.96784 0.97627 0.98841 1.01174 1.02678 1.03798 1.06013 1.07332 1.09523 1.10685 1.11647 1.12175 1.13978 1.15075 1.17324 1.17590 1.18740 1.20896 1.22926 1.24522 1.24871 1.28926 1.34233 1.36118 1.41089 1.46461 1.63270 1.70277 1.78548 1.83904 22.35498 22.41620 22.47561 22.56657 22.58861 22.59893 22.60958 22.61424 22.65979 22.67075 22.69384 41.49571 41.51464 41.57643 41.58660 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.310052 -0.269322 -0.263090 -0.240916 0.358617 -0.441056 -0.462079 -0.385394 -0.387872 -0.390860 -0.072084 -0.375068 -0.336709 0.302576 -0.755335 0.205641 0.212089 0.213349 0.213051 0.196189 0.221717 0.221235 0.197892 0.188772 0.204431 0.259109 0.245441 0.206698 0.258161 0.235198 0.252211 0.246539 0.250920 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O C C C C C C C C C C C -0.310052 -0.269322 -0.263090 -0.240916 0.358617 -0.023327 -0.035679 0.032513 0.031255 0.002344 0.187024 0.077071 0.156651 0.302576 -0.005665 0.00000 1.13697714e-01 6.29517267e-01 9.37022391e-02 1.63873409e+02 5.63714124e+00 1.10953891e+02 -3.79564767e+00 1.05604384e+00 1.08284166e+02 -33.9377 -25.1598 -5.1323 0.0005 0.0006 0.0010 3.4309 31.1145 34.0630 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -25.1567 30.6737 33.7880 43.9303 84.1862 98.4976 128.8838 175.6198 231.5190 245.1893 277.3138 298.5365 321.3074 354.3940 408.8550 415.1813 432.6673 450.6931 470.3298 511.1587 577.8515 612.0616 645.4786 695.8076 714.2361 776.8049 782.0649 796.6309 837.0064 850.8443 874.8448 904.2988 913.9802 927.5368 928.0145 947.9704 973.3009 992.3177 1001.9103 1040.2070 1046.4675 1052.4490 1069.4824 1086.3120 1095.1139 1121.5976 1139.8978 1149.5350 1186.6067 1193.5200 1227.5883 1238.8349 1244.9750 1266.1859 1271.4668 1279.5343 1318.1125 1323.2548 1333.2537 1336.4181 1339.8422 1341.7108 1358.5698 1370.2098 1384.4254 1444.1935 1446.9431 1456.2182 1456.6572 1458.1032 1463.4946 1467.6196 1475.9352 1476.7626 1649.6389 2966.2906 2984.9534 2987.0823 2990.1147 2994.6807 2995.6663 3009.2373 3034.3223 3042.8750 3043.7359 3049.3363 3053.6310 3057.2923 3065.9099 3097.2603 3104.5044 3127.3612 3140.4176 1.0718 4.1760 5.4777 4.7853 3.7361 3.3847 3.6204 2.7697 2.6116 3.7993 2.8502 2.8567 2.7958 2.9837 2.1804 2.3588 3.0380 3.5378 3.7282 1.9330 3.2883 4.0282 4.4372 4.1749 6.4357 1.4735 4.5580 2.3959 2.5424 3.0522 1.7451 2.2552 2.1641 2.0531 2.1333 6.1182 3.4104 2.6930 2.0263 2.1496 1.6283 2.0286 1.2516 2.2036 1.5227 1.9242 1.6925 2.3840 2.2082 1.5514 1.4969 1.4417 1.3640 1.3010 1.3511 1.4115 1.5203 1.3505 1.3543 1.3757 1.4835 1.4551 1.4959 1.3722 1.2266 1.0898 1.0894 1.0755 1.0939 1.0461 1.0841 1.0842 1.0890 1.0872 9.9445 1.0634 1.0592 1.0609 1.0625 1.0654 1.0635 1.0365 1.0959 1.0992 1.0602 1.1015 1.0858 1.1024 1.1022 1.0970 1.1002 1.1099 1.1013 0.0004 0.0023 0.0037 0.0054 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