Gaussian 09 GINC-KIMIK2034 CBGUSER 000073772 EM64L-G09RevD.01 6-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 164.11649999999997 0 1 AuxInfo=1/0/N:13,12,11,8,6,7,4,5,10,3,9,2,1/E:(5,6)(7,8)/CRV:11.3,12.1/rA:33OO1CCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1s2;s9;s10;s11;s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7370.inp" -scrdir="/scratch/" chk=000073772.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 000073772 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 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 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 3 9 9 4 5 14 6 15 16 7 17 18 8 19 20 8 21 22 23 24 10 11 25 26 12 27 28 13 29 30 31 32 33 1.4236 1.3662 1.2233 1.5282 1.5279 1.0986 1.5252 1.0981 1.0949 1.5252 1.0966 1.0978 1.5269 1.0958 1.0969 1.5271 1.0969 1.0958 1.0958 1.0969 1.5117 1.5278 1.0958 1.0957 1.5281 1.0972 1.0973 1.5202 1.0962 1.0963 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|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 3 1 1 1 4 4 5 3 3 3 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 8 8 21 6 6 6 7 7 23 1 1 2 9 9 9 11 11 25 10 10 10 12 12 27 11 11 11 13 13 29 12 12 12 31 31 32 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 4 5 14 5 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 8 21 22 21 22 22 7 23 24 23 24 24 2 10 10 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 31 32 33 32 33 33 115.5105 109.609 109.6153 108.4096 111.6089 109.6069 107.922 111.5883 109.5295 111.8821 109.7417 108.3203 105.5923 111.591 109.7585 109.6142 110.1178 109.9115 105.6772 111.5889 109.7017 109.4401 109.601 109.4326 106.9639 111.5881 109.4234 109.6848 109.411 109.6675 106.9527 111.7434 109.649 109.3703 109.6497 109.3553 106.9525 125.9029 108.8614 125.2357 112.0087 108.0449 108.2391 109.7665 109.6533 109.0645 111.3422 109.7127 109.6081 109.8065 109.5976 106.6604 111.4937 109.8382 109.8829 109.2416 109.0507 107.232 110.9908 111.0133 110.2625 108.3051 108.0845 108.0783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 3 3 1 1 1 5 5 5 14 14 14 1 1 1 4 4 4 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 1 1 1 2 2 2 9 9 9 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 3 3 3 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 4 5 14 2 10 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 8 21 22 8 21 22 8 21 22 7 23 24 7 23 24 7 23 24 6 23 24 6 23 24 6 23 24 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 31 32 33 31 32 33 31 32 33 58.5867 -178.5938 -61.0182 29.9962 -150.0777 176.0206 54.2993 -62.4315 54.3908 -67.3305 175.9387 -65.1114 173.1673 56.4365 -176.0187 61.6237 -54.0227 -54.3925 -176.7501 67.6035 66.1013 -56.2563 -171.9027 -54.281 -175.9429 66.9901 67.3175 -54.3444 -171.4113 -177.8702 60.468 -56.599 54.285 -66.9473 176.0189 176.436 55.2037 -61.8301 -67.5395 171.2282 54.1944 54.2705 176.0608 -66.957 175.9907 -62.2191 54.7631 -67.005 54.7852 171.7674 -54.2703 -176.0602 66.9659 66.9691 -54.8207 -171.7946 -176.0143 62.1959 -54.778 179.0692 -59.9118 58.0615 -1.0042 120.0148 -122.0119 178.3931 -59.8416 56.9622 58.3744 -179.8603 -63.0565 -61.4202 60.3451 177.1489 -178.4315 60.3303 -57.4039 59.8577 -61.3805 -179.1147 -56.9945 -178.2326 64.0331 -60.1639 60.3501 -179.9035 61.4209 -178.065 -58.3186 178.3241 -61.1619 58.5845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 7021 NPrTT= 34786 LenC2= 6323 LenP2D= 20884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.68D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00348 0.00389 0.00490 0.00541 0.00591 0.00616 0.00691 0.00861 0.01951 0.02026 0.02540 0.03586 0.03602 0.03787 0.03862 0.04031 0.04142 0.04493 0.04589 0.04806 0.04857 0.04871 0.04897 0.04927 0.05262 0.05546 0.05577 0.05615 0.05624 0.06043 0.06061 0.07551 0.07695 0.07949 0.08103 0.08143 0.08166 0.08317 0.08359 0.08382 0.08710 0.09603 0.12015 0.12032 0.12184 0.12227 0.13247 0.13656 0.15992 0.16001 0.16031 0.16179 0.17377 0.21571 0.21875 0.21904 0.22215 0.24635 0.24869 0.27077 0.27827 0.28426 0.28591 0.29523 0.29609 0.29775 0.29943 0.30113 0.30686 0.32823 0.33849 0.33860 0.33913 0.33989 0.33997 0.34011 0.34028 0.34045 0.34070 0.34100 0.34113 0.34123 0.34142 0.34152 0.34217 0.34238 0.34274 0.34283 0.34314 0.34581 0.42117 0.52919 0.91732 RFO step: Lambda=-9.31830603D-08. 1 2 3 0.00110973 0.00000249 0.00000000 0.00000083 0.00000038 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 2.84326 2.64323 2.36911 2.90858 2.89974 2.09347 2.92887 2.09437 2.08782 2.93032 2.08963 2.09360 2.92459 2.09096 2.09668 2.92526 2.09695 2.09110 2.09185 2.09685 2.87473 2.91151 2.09316 2.09450 2.91934 2.09196 2.09199 2.91737 2.09696 2.09663 2.09058 2.09055 2.08906 2.04244 1.91231 1.85743 1.87732 1.95988 1.91331 1.94093 1.92314 1.89533 1.91629 1.91435 1.93026 1.88373 1.92498 1.91704 1.89740 1.93509 1.91550 1.87275 1.94168 1.91337 1.90807 1.92892 1.90803 1.86197 1.94393 1.91033 1.91158 1.90624 1.92762 1.86229 1.93935 1.92369 1.90564 1.92177 1.90553 1.86627 2.15379 1.92504 2.20435 1.97729 1.88859 1.88023 1.93907 1.93233 1.84012 1.95940 1.90848 1.91134 1.91604 1.91700 1.84826 1.96449 1.90869 1.91107 1.91031 1.91125 1.85480 1.93627 1.93740 1.94621 1.87716 1.88206 1.88199 1.43176 -2.72852 -0.64695 0.04062 -3.09909 3.05101 0.95390 -1.10199 0.99090 -1.10621 3.12109 -1.17580 3.01028 0.95438 -3.07961 1.06561 -0.97868 -0.98728 -3.12525 1.11364 1.16401 -0.97396 -3.01825 -0.97064 -3.10947 1.13834 1.11496 -1.02388 -3.05925 -3.09254 1.05181 -0.98356 0.96494 -1.14476 3.10239 3.09227 0.98258 -1.05346 -1.12508 3.04841 1.01238 0.96697 3.10228 -1.13581 3.09681 -1.05106 0.99403 -1.14204 0.99328 3.03837 -0.96356 -3.09998 1.13929 1.14853 -0.98789 -3.03181 -3.09176 1.05500 -0.98892 -3.12447 -0.96627 1.01520 0.01907 2.17727 -2.12444 -3.10623 -0.97524 1.04274 1.04668 -3.10552 -1.08755 -0.99181 1.13917 -3.12604 3.13237 1.00511 -1.02068 1.00569 -1.12157 3.13583 -1.01981 3.13612 1.11033 -1.03946 1.04669 -3.13764 1.08688 -3.11016 -1.01130 3.11369 -1.08335 1.01551 -0.00002 -0.00004 0.00003 0.00002 -0.00005 0.00001 -0.00006 0.00000 -0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00004 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00002 0.00006 0.00022 -0.00023 -0.00003 -0.00011 0.00003 0.00009 0.00003 0.00004 -0.00001 0.00009 -0.00001 0.00001 -0.00002 0.00001 0.00004 0.00002 0.00004 0.00005 0.00003 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00003 0.00003 0.00003 0.00004 0.00003 -0.00003 -0.00012 0.00010 -0.00020 0.00013 0.00016 -0.00008 0.00030 -0.00014 -0.00024 0.00011 0.00005 -0.00009 -0.00006 0.00012 0.00021 -0.00025 -0.00004 0.00002 -0.00008 -0.00003 0.00004 0.00000 -0.00002 0.00011 0.00005 0.00001 -0.00011 0.00002 -0.00002 0.00005 0.00000 0.00008 -0.00002 -0.00009 0.00002 0.00000 0.00008 -0.00011 0.00002 -0.00008 -0.00024 0.00026 -0.00017 0.00017 0.00008 -0.00009 0.00011 -0.00008 0.00021 -0.00018 0.00003 -0.00005 0.00004 -0.00001 0.00002 -0.00005 0.00004 -0.00005 0.00000 0.00000 0.00002 0.00002 0.00001 0.00119 0.00133 0.00119 -0.00135 -0.00112 -0.00031 -0.00054 -0.00021 -0.00043 -0.00066 -0.00034 -0.00053 -0.00076 -0.00043 0.00034 0.00061 0.00039 0.00032 0.00060 0.00037 0.00056 0.00083 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0.00002 0.00002 0.00003 0.00003 0.00170 0.00178 0.00171 -0.00151 -0.00149 -0.00045 -0.00078 -0.00020 -0.00050 -0.00082 -0.00024 -0.00064 -0.00097 -0.00039 0.00038 0.00064 0.00034 0.00034 0.00060 0.00030 0.00056 0.00082 0.00051 0.00058 0.00084 0.00067 0.00055 0.00081 0.00064 0.00074 0.00100 0.00083 0.00020 0.00024 0.00024 0.00022 0.00025 0.00025 -0.00001 0.00003 0.00003 -0.00032 -0.00035 -0.00031 -0.00060 -0.00063 -0.00059 -0.00055 -0.00058 -0.00054 -0.00018 -0.00019 -0.00024 -0.00022 -0.00023 -0.00028 -0.00020 -0.00021 -0.00027 -0.00323 -0.00384 -0.00373 -0.00321 -0.00383 -0.00371 0.00080 0.00093 0.00101 0.00147 0.00160 0.00169 0.00134 0.00147 0.00155 0.00106 0.00104 0.00101 0.00092 0.00090 0.00087 0.00083 0.00081 0.00078 -0.00078 -0.00081 -0.00083 -0.00068 -0.00071 -0.00074 -0.00063 -0.00066 -0.00069 2.84336 2.64314 2.36916 2.90867 2.89947 2.09347 2.92860 2.09438 2.08782 2.93047 2.08965 2.09351 2.92464 2.09093 2.09663 2.92517 2.09693 2.09111 2.09184 2.09685 2.87482 2.91155 2.09322 2.09433 2.91934 2.09188 2.09200 2.91737 2.09692 2.09662 2.09057 2.09054 2.08905 2.04252 1.91221 1.85747 1.87715 1.95997 1.91343 1.94092 1.92356 1.89497 1.91581 1.91459 1.93049 1.88365 1.92488 1.91725 1.89769 1.93483 1.91537 1.87276 1.94171 1.91320 1.90827 1.92879 1.90798 1.86209 1.94404 1.91027 1.91155 1.90619 1.92760 1.86233 1.93930 1.92374 1.90558 1.92175 1.90556 1.86631 2.15382 1.92492 2.20445 1.97719 1.88827 1.88055 1.93883 1.93259 1.84021 1.95933 1.90858 1.91124 1.91612 1.91693 1.84833 1.96446 1.90880 1.91094 1.91028 1.91130 1.85483 1.93630 1.93730 1.94622 1.87718 1.88209 1.88202 1.43346 -2.72675 -0.64525 0.03911 -3.10058 3.05055 0.95312 -1.10219 0.99040 -1.10703 3.12085 -1.17645 3.00931 0.95400 -3.07923 1.06625 -0.97835 -0.98695 -3.12465 1.11394 1.16456 -0.97314 -3.01774 -0.97006 -3.10863 1.13901 1.11550 -1.02307 -3.05861 -3.09180 1.05281 -0.98273 0.96514 -1.14452 3.10263 3.09248 0.98283 -1.05321 -1.12509 3.04844 1.01240 0.96665 3.10193 -1.13612 3.09621 -1.05169 0.99344 -1.14259 0.99269 3.03783 -0.96374 -3.10017 1.13904 1.14831 -0.98812 -3.03210 -3.09196 1.05479 -0.98918 -3.12770 -0.97011 1.01148 0.01586 2.17345 -2.12815 -3.10542 -0.97431 1.04375 1.04815 -3.10392 -1.08586 -0.99047 1.14064 -3.12448 3.13343 1.00615 -1.01967 1.00661 -1.12067 3.13670 -1.01898 3.13693 1.11111 -1.04023 1.04588 -3.13847 1.08620 -3.11087 -1.01204 3.11306 -1.08401 1.01482 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000012 0.007550 0.001110 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.298072e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 3 9 9 4 5 14 6 15 16 7 17 18 8 19 20 8 21 22 23 24 10 11 25 26 12 27 28 13 29 30 31 32 33 1.5046 1.3987 1.2537 1.5392 1.5345 1.1078 1.5499 1.1083 1.1048 1.5507 1.1058 1.1079 1.5476 1.1065 1.1095 1.548 1.1097 1.1066 1.107 1.1096 1.5212 1.5407 1.1077 1.1084 1.5448 1.107 1.107 1.5438 1.1097 1.1095 1.1063 1.1063 1.1055 -DE/DX = 0.0|-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 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 3 1 1 1 4 4 5 3 3 3 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 8 8 21 6 6 6 7 7 23 1 1 2 9 9 9 11 11 25 10 10 10 12 12 27 11 11 11 13 13 29 12 12 12 31 31 32 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 4 5 14 5 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 8 21 22 21 22 22 7 23 24 23 24 24 2 10 10 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 31 32 33 32 33 33 117.0231 109.5671 106.4229 107.5622 112.293 109.6247 111.207 110.1878 108.5945 109.795 109.684 110.5955 107.9296 110.2934 109.8385 108.7131 110.8727 109.7499 107.3004 111.2501 109.6279 109.3245 110.5191 109.3218 106.6829 111.3789 109.454 109.5256 109.2193 110.4443 106.7013 111.1163 110.2193 109.1848 110.1095 109.1787 106.9293 123.4032 110.2965 126.3002 113.2904 108.2081 107.7293 111.1006 110.7144 105.4309 112.2655 109.3477 109.5119 109.781 109.8358 105.8977 112.5568 109.3599 109.4964 109.453 109.5064 106.272 110.9403 111.0048 111.5094 107.5534 107.8341 107.8301 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 3 3 1 1 1 5 5 5 14 14 14 1 1 1 4 4 4 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 1 1 1 2 2 2 9 9 9 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 11 11 11 29 29 29 30 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 3 3 3 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 4 5 14 2 10 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 8 21 22 8 21 22 8 21 22 7 23 24 7 23 24 7 23 24 6 23 24 6 23 24 6 23 24 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 31 32 33 31 32 33 31 32 82.0339 -156.3327 -37.0677 2.3275 -177.5645 174.8098 54.6544 -63.1395 56.7744 -63.3809 178.8252 -67.3686 172.4761 54.6822 -176.4485 61.0549 -56.0743 -56.5672 -179.0638 63.8069 66.6926 -55.8039 -172.9332 -55.6134 -178.1596 65.2222 63.8824 -58.6637 -175.2819 -177.1896 60.2643 -56.3539 55.2867 -65.5897 177.7541 177.1738 56.2974 -60.3588 -64.4625 174.6611 58.0049 55.4034 177.7478 -65.0771 177.4341 -60.2215 56.9537 -65.4339 56.9105 174.0857 -55.2078 -177.6159 65.2762 65.8059 -56.6021 -173.71 -177.1447 60.4472 -56.6607 -179.0191 -55.3633 58.1668 1.0927 124.7486 -121.7213 -177.9736 -55.8774 59.7443 59.9703 -177.9334 -62.3117 -56.8267 65.2695 -179.1088 179.4713 57.5885 -58.4808 57.6218 -64.2611 179.6697 -58.4306 179.6865 63.6173 -59.5564 59.9709 -179.7734 62.2737 -178.199 -57.9432 178.4013 -62.0714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 AuxInfo=1/0/N:13,12,11,8,6,7,4,5,10,3,9,2,1/E:(5,6)(7,8)/CRV:11.3,12.1/rA:33OO1CCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1s2;s9;s10;s11;s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307105 0.000000 1.423630 2.774744 0.000000 2.412973 3.075996 1.528215 0.000000 2.412797 4.249646 1.527892 2.527781 0.000000 3.767575 4.307630 2.525232 1.525183 2.952384 0.000000 3.767449 5.210956 2.525011 2.952337 1.525190 2.528004 0.000000 4.239825 5.375435 2.949241 2.524144 2.524274 1.526890 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10.020309 3.833650 2.512052 2.534487 5.036444 4.218128 0.000000 4.210445 4.380408 2.812300 2.184330 3.401351 1.109516 2.834991 2.182308 4.747563 6.218149 7.143051 8.589018 9.632956 2.658912 3.099785 2.506417 4.224748 4.076054 1.777698 0.000000 4.185411 5.137491 2.817070 3.406451 2.186788 2.836759 1.109660 2.181397 5.126608 6.469070 7.637708 8.980583 10.190993 2.683237 4.074206 4.227652 2.513593 3.101569 3.847121 2.667904 0.000000 4.613328 6.192455 3.489204 3.987224 2.185412 3.515653 1.106563 2.194852 5.848476 6.974315 8.340187 9.519047 10.873707 3.853528 4.204324 5.031298 2.538939 2.507787 4.362767 3.847106 1.778084 0.000000 5.378607 6.394307 3.967543 3.517673 3.519099 2.191959 2.190865 1.106957 6.383021 7.710727 8.916879 10.235236 11.467106 4.232727 3.843618 4.362372 4.366396 3.851000 2.541068 2.503072 2.498222 2.540087 0.000000 4.495175 5.979561 3.382437 2.833674 2.838460 2.180596 2.180828 1.109603 5.662649 6.781541 8.114893 9.281729 10.613723 4.088991 2.657044 3.844854 3.851185 2.669396 2.505634 3.094007 3.093154 2.502897 1.780984 0.000000 2.606438 3.185844 4.053799 4.995810 4.735192 6.433333 6.234550 6.903051 2.143388 1.107655 2.197594 2.829798 4.268987 4.313492 5.034218 4.958145 4.502903 4.764355 7.178484 6.696492 6.503889 6.869854 7.961728 7.008516 0.000000 2.620822 3.165766 4.036904 4.434224 4.950648 5.980321 6.373202 6.651593 2.137648 1.108360 2.193230 2.799547 4.240995 4.531609 4.235651 4.225736 5.106358 4.783620 6.494230 6.409668 6.799931 7.101327 7.735804 6.603622 1.763143 0.000000 4.072581 2.794659 5.153760 5.422359 6.455853 6.835577 7.683396 7.883348 2.775026 2.174712 1.107016 2.183934 2.799241 5.146379 5.621826 4.745374 6.585166 6.645454 7.274354 6.917660 7.798420 8.598064 8.856388 8.106986 3.104006 2.558791 0.000000 4.085001 2.861034 5.197511 5.921997 6.317015 7.270513 7.598637 8.128183 2.807457 2.176847 1.107036 2.184654 2.806450 4.992861 6.270116 5.442355 6.151407 6.650126 7.926015 7.224395 7.575917 8.434542 9.088162 8.466863 2.546981 3.102956 1.767030 0.000000 5.068947 4.839463 6.482047 6.854004 7.445420 8.392882 8.883486 9.180412 4.198325 2.785895 2.180474 1.109664 2.180765 6.781691 6.694062 6.431946 7.464032 7.309775 8.832239 8.720705 9.220907 9.614707 10.250606 9.150253 3.148241 2.564268 2.542814 3.097965 0.000000 5.087256 4.882024 6.524626 7.264480 7.333662 8.759154 8.818316 9.400449 4.226172 2.795028 2.182107 1.109486 2.181322 6.671736 7.257297 6.970051 7.091464 7.323769 9.385122 8.972983 9.040169 9.477068 10.460177 9.480670 2.607730 3.118079 3.098544 2.541262 1.775457 0.000000 6.520660 5.328294 7.717635 8.001621 8.938968 9.427750 10.237525 10.473271 5.275614 4.261037 2.831803 2.197272 1.106289 7.700875 8.104913 7.302497 8.960103 9.050910 9.810639 9.507664 10.352250 11.109734 11.458577 10.642523 4.826744 4.466301 2.609196 3.163847 2.546898 3.107418 0.000000 6.538124 5.371021 7.757087 8.361181 8.848858 9.760554 10.184188 10.671174 5.301306 4.269761 2.836036 2.198077 1.106274 7.607451 8.581512 7.786591 8.653710 9.065218 10.317311 9.744616 10.194402 10.993525 11.651011 10.932651 4.493413 4.809591 3.158963 2.621687 3.107596 2.547241 1.784919 0.000000 7.155580 6.383614 8.512374 8.992911 9.536046 10.483503 10.954926 11.354493 6.062721 4.759757 3.533867 2.203844 1.105483 8.575589 8.999612 8.453379 9.409339 9.551898 10.955976 10.636777 11.128826 11.715691 12.390959 11.450890 4.960413 4.923937 3.816794 3.824187 2.527167 2.529425 1.787477 1.787419 0.000000 2.6552149 0.2484256 0.2391057 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= 164 164 164 164 164 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 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= 7021 NPrTT= 34786 LenC2= 6231 LenP2D= 20445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.89D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 163 163 164 164 164 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -580.464914709585 -580.493671802893 -0.028757093308 -580.734973667024 -0.241301864131 -579.783500819515 0.951472847508 -580.743550873308 -0.960050053793 -580.850874544443 -0.107323671135 -580.852977988415 -0.002103443971 -580.853141597461 -0.000163609046 -580.853162016180 -0.000020418719 -580.853205671635 -0.000043655455 -580.853205652751 0.000000018883 -580.853205790174 -0.000000137422 -580.853205837785 -0.000000047611 -580.853205850277 -0.000000012493 -580.853205850695 -0.000000000418 -580.853205850699 -0.000000000004 -580.853205851 16 5.787327831100e+02 -3.006899284213e+03 1.020579495876e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 939524096 MDV= 833776361 LenX= 833776361 LenY= 833747020 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.24173152e-01 4.06893816e-02 7.44543732e-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 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 0.006959725 0.018903746 0.019618262 -0.006227347 -0.023149024 -0.035333607 -0.034355253 -0.009133694 -0.012033964 0.000955424 -0.008364144 0.002107953 0.006864706 0.007643566 0.003297727 -0.003073739 -0.001436774 0.000954004 -0.002404844 -0.000097986 -0.000522401 -0.004863592 -0.002129622 0.000063430 0.028997180 0.018162168 0.026814120 0.005615579 -0.004593726 -0.010461246 -0.000072161 0.003918882 0.002631289 -0.001224115 -0.002000207 -0.003104770 0.005663370 -0.000436713 0.002428744 -0.001625501 -0.003398697 -0.008187574 -0.000364355 0.003506320 0.008025835 0.005436498 -0.000556174 -0.005322505 0.001332510 0.005824322 -0.003752645 0.002282055 -0.001437475 0.007130791 0.000588992 -0.006993961 0.001540734 -0.001337182 -0.001225099 -0.007664157 -0.002349565 -0.000106407 -0.007760681 -0.004664789 0.004876569 0.002025145 -0.006982103 -0.003106091 -0.000258874 0.000837837 0.000110093 0.008030542 -0.000311372 0.007090350 0.005137833 -0.002883014 0.002332850 0.007163263 -0.000940128 -0.006016056 -0.001371571 0.000904542 0.000801331 -0.005857409 -0.002303402 -0.001122815 0.007996574 0.000026223 0.008178706 0.001631511 -0.000134662 -0.007219071 -0.001192265 0.002174061 0.001419670 -0.006735734 0.007478422 -0.000244838 0.002961645 0.035333607 0.008757131 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -580.870655620096 -580.870720540586 -0.000064920489 -580.870720337488 0.000000203097 -580.870617538147 0.000102799341 -580.870616584444 0.000000953703 -580.870617818248 -0.000001233804 -580.870617816507 0.000000001741 -580.870617821361 -0.000000004854 -580.870617821672 -0.000000000310 -580.870617821685 -0.000000000013 -580.870617821708 -0.000000000023 -580.870617822 11 5.778407096710e+02 -2.965996704139e+03 1.000792244946e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 939524096 MDV= 833776361 LenX= 833776361 LenY= 833747020 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= 14535 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 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 -18.792904 -18.751729 -10.019378 -9.950805 -9.906815 -9.895308 -9.893966 -9.893819 -9.891975 -9.891337 -9.890391 -9.889169 -9.878987 -0.994921 -0.919190 -0.755582 -0.724842 -0.683361 -0.671421 -0.659873 -0.592833 -0.553868 -0.547956 -0.517232 -0.498778 -0.489333 -0.435245 -0.428490 -0.426393 -0.399212 -0.398239 -0.386921 -0.383980 -0.374223 -0.361400 -0.350341 -0.338478 -0.336106 -0.329926 -0.319838 -0.303091 -0.300935 -0.295063 -0.290250 -0.286307 -0.277698 -0.277018 -0.271792 -0.269594 -0.241035 -0.218111 -0.037027 0.056092 0.085241 0.091561 0.100772 0.106251 0.111436 0.115659 0.120184 0.123645 0.129806 0.138190 0.142539 0.155681 0.157924 0.170021 0.174832 0.181111 0.182671 0.185224 0.189901 0.192095 0.196766 0.198239 0.200460 0.209576 0.212648 0.216712 0.222269 0.227986 0.234161 0.244842 0.252175 0.269588 0.272329 0.279126 0.280589 0.295187 0.302971 0.308107 0.309063 0.321972 0.326552 0.337313 0.343783 0.357858 0.365631 0.372197 0.387729 0.407461 0.411296 0.422152 0.433333 0.442952 0.446768 0.457561 0.471717 0.483059 0.499566 0.507410 0.518173 0.524994 0.546205 0.568234 0.650267 0.678601 0.692993 0.705549 0.711582 0.758858 0.834103 0.840836 0.859020 0.866932 0.882965 0.915136 0.941600 0.958529 0.963133 0.976230 0.985455 0.994414 1.020496 1.029433 1.044704 1.052865 1.086840 1.103930 1.108385 1.111112 1.121426 1.132428 1.155120 1.160147 1.178688 1.190218 1.211594 1.217370 1.249178 1.303964 1.350392 1.390459 1.441023 1.458532 1.685696 1.791829 22.406475 22.463403 22.535999 22.573913 22.600400 22.608972 22.654516 22.662080 22.665624 22.674828 22.683574 41.536790 41.561293 29.115378 29.117064 15.957219 15.959645 15.955752 15.958580 15.956947 15.958466 15.958496 15.956962 15.958999 15.958230 15.957705 2.480637 2.801700 1.370124 1.377932 1.482873 1.404563 1.480505 1.525590 1.457334 1.474718 1.293972 1.126790 1.664723 1.380662 1.045665 1.161330 1.141684 1.446378 1.197421 1.307618 1.137423 1.316813 1.273511 1.319123 1.215028 1.314762 1.428653 1.222866 1.172038 1.426549 1.455334 1.253417 1.131852 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-0.06464 -0.09089 -0.06086 0.11755 0.65221 -0.33214 -0.50007 0.40026 0.61251 -0.28488 0.31096 -0.69272 0.25044 -0.09240 -0.21060 0.31914 0.00058 0.11737 -0.12559 0.07208 -0.56980 0.06674 -0.42058 0.23006 -0.36394 -0.27453 -0.63069 0.56858 -0.69190 -0.03477 0.02704 0.24587 -0.08842 0.18007 -0.13694 0.46617 0.72187 0.62417 -0.11152 -0.72090 -0.16174 -0.38409 -0.17266 0.31150 -0.27111 -0.08250 -0.05367 -0.48319 -0.00259 2.07301 -0.05466 -0.14195 -0.24535 -0.08783 0.20661 0.34716 -0.70507 0.76670 1.13532 -0.03604 0.40193 -0.05391 0.30595 0.00748 -0.03339 0.04051 0.15943 0.00630 -0.06021 -0.06068 -0.00785 -0.06253 0.00181 0.02067 -0.06401 -0.00968 0.09797 -0.01016 -0.00726 0.00137 -0.00700 -0.01171 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|33 H 1S|2S 1.13242 0.85925 0.94852 0.91922 0.97672 1.22678 1.20818 0.16435 0.44240 0.40621 1.13253 0.85917 0.97536 0.85756 1.31168 1.02727 1.03914 0.44522 0.33291 0.26404 1.17449 0.81402 0.74669 0.55198 0.70460 0.89954 0.92553 -0.02855 0.03048 0.13684 1.17428 0.81422 0.72452 0.62624 0.88438 0.87363 0.91039 0.11356 0.12870 0.18346 1.17428 0.81420 0.72357 0.63476 0.86053 0.89236 0.91472 0.07469 0.16675 0.19283 1.17430 0.81426 0.72232 0.63285 0.84874 0.89671 0.90808 0.06479 0.14885 0.18894 1.17430 0.81427 0.72282 0.62560 0.86540 0.88099 0.90638 0.11340 0.10543 0.18712 1.17430 0.81429 0.72310 0.62737 0.89503 0.85342 0.90448 0.14611 0.06103 0.18831 1.17468 0.81392 0.80679 0.25867 0.86044 0.75013 0.81227 0.04239 0.14123 0.09894 1.17424 0.81415 0.72454 0.65423 0.85662 0.92370 0.90617 0.08124 0.20426 0.18169 1.17429 0.81429 0.72507 0.60677 0.84435 0.91782 0.89656 0.03978 0.18487 0.13791 1.17431 0.81429 0.72411 0.60793 0.85424 0.90650 0.88961 0.04521 0.17187 0.15323 1.17426 0.81436 0.72479 0.68563 0.88174 0.91149 0.90658 0.16384 0.22041 0.20986 0.51286 0.25739 0.51132 0.28850 0.51334 0.24989 0.51358 0.27372 0.51145 0.28255 0.51451 0.28050 0.51278 0.28749 0.51310 0.28984 0.51485 0.28000 0.51486 0.28231 0.51303 0.29662 0.50682 0.25246 0.50656 0.25554 0.51181 0.27852 0.51213 0.27905 0.51401 0.29465 0.51408 0.29371 0.51062 0.27727 0.51063 0.27724 0.51140 0.27314 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 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 -0.284042 -0.244871 0.044363 -0.433371 -0.448689 -0.399840 -0.395723 -0.387438 0.240542 -0.520832 -0.341693 -0.341315 -0.692966 0.229756 0.200188 0.236763 0.212699 0.205993 0.204983 0.199732 0.197063 0.205147 0.202832 0.190354 0.240713 0.237905 0.209676 0.208820 0.191341 0.192210 0.212103 0.212136 0.215460 0.00000 -3.92689436e-01 2.83578527e-01 5.60331087e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9981 0.7208 1.4242 1.8826 -72.4103 -80.6628 -83.4143 1.8525 2.7457 -3.1195 6.4188 -1.8337 -4.5851 1.8525 2.7457 -3.1195 -19.2543 24.6825 -19.5744 -5.1866 11.2850 -4.2032 -8.1359 10.5580 -6.6424 -2.8927 -5663.5636 -455.5348 -261.1452 -49.4553 8.6250 -61.9670 -25.3319 -6.8922 -30.5597 -1015.2002 -985.4866 -126.4823 -9.9410 -4.3097 -16.6566 0 -580.8706178 2.646E-9 2.85E-5 4.7722165,-1.3632881,-3.4089284,1.3772669,2.0413705,-2.319239 C01 [X(C11H20O2)] -0.3926894 0.2835785 0.5603311 @ 0.000022669 -0.000046855 0.000002138 -0.000005900 -0.000014268 -0.000022186 0.000004294 0.000017236 0.000037138 -0.000132255 -0.000075301 -0.000023695 0.000099580 -0.000029804 0.000018366 0.000071750 -0.000008178 -0.000004436 -0.000028125 -0.000038702 -0.000011925 -0.000019854 0.000008826 -0.000000955 -0.000020166 0.000058604 -0.000018359 -0.000004912 -0.000043093 0.000099480 -0.000001159 -0.000022923 -0.000024628 -0.000001286 0.000013745 0.000016096 0.000008348 0.000004543 0.000000406 0.000011457 0.000000162 -0.000007801 0.000023295 0.000017340 0.000007071 0.000017012 0.000029183 0.000005846 -0.000022392 0.000003494 -0.000013823 -0.000015055 0.000002715 -0.000028545 0.000010021 0.000005466 0.000025948 -0.000006377 -0.000012849 0.000019783 0.000001315 -0.000019686 0.000002345 -0.000004164 -0.000011181 -0.000005408 0.000005816 -0.000009393 -0.000000330 0.000004126 -0.000010002 0.000000760 -0.000003170 0.000026189 -0.000040424 0.000001550 0.000052192 -0.000029444 0.000002820 0.000025196 0.000007273 -0.000002237 0.000009445 0.000000014 0.000008430 0.000014755 -0.000012474 -0.000013248 0.000009705 -0.000004387 0.000004366 0.000016135 0.000007502 -0.000010380 0.000007344 0.000002731 -0.000006169 0.000019962 -0.000004078 164.11649999999997 AuxInfo=1/0/N:13,12,11,8,6,7,4,5,10,3,9,2,1/E:(5,6)(7,8)/CRV:11.3,12.1/rA:33OO1CCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1s2;s9;s10;s11;s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000073772 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:13,12,11,8,6,7,4,5,10,3,9,2,1/E:(5,6)(7,8)/CRV:11.3,12.1/rA:33OO1CCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1s2;s9;s10;s11;s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6971.inp" -scrdir="/scratch/" chk=000073772-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000073772 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 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 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 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 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| 0.000372 0.000090 0.074895 0.030009 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.924138e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 806.4931836969 170 392 170 51 51 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 0 164.11649999999997 AuxInfo=1/0/N:13,12,11,8,6,7,4,5,10,3,9,2,1/E:(5,6)(7,8)/CRV:11.3,12.1/rA:33OO1CCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1s2;s9;s10;s11;s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336441 0.000000 1.504589 2.788464 0.000000 2.486753 3.301039 1.539152 0.000000 2.433905 4.206996 1.534478 2.552542 0.000000 3.857368 4.499580 2.533304 1.549890 2.987216 0.000000 3.824454 5.203769 2.531734 2.986004 1.550657 2.552949 0.000000 4.319153 5.505509 2.965427 2.556567 2.559459 1.547626 1.547981 0.000000 1.398740 1.253679 2.476418 3.194858 3.701845 4.602549 4.969919 5.377998 0.000000 2.397259 2.478714 3.803387 4.471444 4.789512 5.965113 6.208614 6.657111 1.521244 0.000000 3.778586 2.901093 5.031742 5.582619 6.167019 7.034163 7.508568 7.906718 2.557613 1.540704 0.000000 4.959198 4.432633 6.342652 6.885419 7.338067 8.389147 8.766223 9.187599 3.927918 2.562030 1.544846 0.000000 6.304995 5.343471 7.598206 8.074659 8.695507 9.534975 10.068366 10.453403 5.126034 3.941311 2.568972 1.543807 0.000000 2.120597 2.455397 1.107816 2.177518 2.193566 2.831969 2.847662 3.408167 2.586596 4.050850 5.050144 6.475002 7.595689 0.000000 2.670814 3.937324 2.164526 1.108292 2.811871 2.188070 3.384175 2.831096 3.536725 4.535399 5.756074 6.893739 8.165780 3.081244 0.000000 2.757113 2.777487 2.177474 1.104825 3.503525 2.197158 3.985946 3.518136 2.959178 4.229804 5.094250 6.445724 7.497527 2.477545 1.789651 0.000000 2.676672 4.390954 2.174642 3.505758 1.105784 3.989241 2.202082 3.523516 3.834231 4.784501 6.132872 7.243718 8.595740 2.505876 3.812964 4.333258 0.000000 2.618040 4.739588 2.161680 2.815950 1.107882 3.392716 2.189287 2.840046 4.009331 4.853544 6.334964 7.353220 8.791616 3.092869 2.621017 3.815491 1.782917 0.000000 4.662199 5.164900 3.492631 2.186002 3.991095 1.106489 3.516362 2.195437 5.311607 6.603465 7.602390 8.921773 10.020309 3.833649 2.512051 2.534487 5.036444 4.218127 0.000000 4.210445 4.380408 2.812300 2.184330 3.401351 1.109515 2.834991 2.182308 4.747564 6.218149 7.143051 8.589018 9.632956 2.658913 3.099785 2.506417 4.224748 4.076054 1.777697 0.000000 4.185411 5.137491 2.817070 3.406451 2.186788 2.836758 1.109660 2.181397 5.126608 6.469070 7.637708 8.980583 10.190993 2.683236 4.074206 4.227651 2.513594 3.101569 3.847121 2.667904 0.000000 4.613328 6.192454 3.489204 3.987224 2.185411 3.515654 1.106564 2.194853 5.848476 6.974315 8.340187 9.519047 10.873707 3.853528 4.204324 5.031298 2.538939 2.507786 4.362767 3.847107 1.778085 0.000000 5.378607 6.394307 3.967543 3.517673 3.519099 2.191960 2.190865 1.106957 6.383021 7.710727 8.916880 10.235236 11.467106 4.232726 3.843618 4.362373 4.366397 3.851000 2.541068 2.503072 2.498221 2.540087 0.000000 4.495174 5.979560 3.382437 2.833674 2.838459 2.180597 2.180827 1.109602 5.662649 6.781541 8.114893 9.281729 10.613722 4.088990 2.657044 3.844854 3.851184 2.669396 2.505634 3.094006 3.093154 2.502897 1.780984 0.000000 2.606438 3.185844 4.053799 4.995810 4.735192 6.433333 6.234550 6.903051 2.143388 1.107655 2.197594 2.829799 4.268987 4.313492 5.034218 4.958145 4.502903 4.764355 7.178483 6.696492 6.503889 6.869854 7.961728 7.008515 0.000000 2.620822 3.165765 4.036904 4.434224 4.950647 5.980321 6.373202 6.651593 2.137647 1.108359 2.193230 2.799547 4.240995 4.531608 4.235651 4.225736 5.106357 4.783620 6.494229 6.409668 6.799930 7.101327 7.735804 6.603622 1.763142 0.000000 4.072581 2.794659 5.153760 5.422359 6.455853 6.835576 7.683396 7.883348 2.775026 2.174712 1.107017 2.183934 2.799241 5.146379 5.621826 4.745373 6.585166 6.645454 7.274354 6.917660 7.798420 8.598064 8.856388 8.106986 3.104007 2.558791 0.000000 4.085001 2.861035 5.197512 5.921998 6.317015 7.270513 7.598637 8.128184 2.807457 2.176846 1.107036 2.184654 2.806450 4.992861 6.270116 5.442355 6.151407 6.650126 7.926015 7.224396 7.575917 8.434542 9.088163 8.466864 2.546981 3.102956 1.767031 0.000000 5.068947 4.839463 6.482046 6.854004 7.445420 8.392882 8.883485 9.180412 4.198324 2.785895 2.180473 1.109663 2.180764 6.781691 6.694062 6.431945 7.464032 7.309775 8.832239 8.720705 9.220906 9.614706 10.250605 9.150253 3.148241 2.564268 2.542814 3.097964 0.000000 5.087256 4.882024 6.524626 7.264480 7.333662 8.759154 8.818316 9.400449 4.226171 2.795028 2.182106 1.109487 2.181323 6.671736 7.257297 6.970050 7.091464 7.323769 9.385121 8.972984 9.040169 9.477068 10.460177 9.480670 2.607730 3.118078 3.098544 2.541261 1.775457 0.000000 6.520660 5.328293 7.717635 8.001621 8.938968 9.427749 10.237524 10.473271 5.275613 4.261036 2.831803 2.197271 1.106289 7.700875 8.104912 7.302496 8.960103 9.050910 9.810638 9.507664 10.352250 11.109733 11.458576 10.642522 4.826744 4.466301 2.609196 3.163846 2.546898 3.107418 0.000000 6.538124 5.371021 7.757087 8.361181 8.848858 9.760554 10.184188 10.671174 5.301306 4.269761 2.836037 2.198078 1.106274 7.607451 8.581512 7.786591 8.653710 9.065218 10.317311 9.744617 10.194402 10.993525 11.651011 10.932651 4.493414 4.809592 3.158963 2.621687 3.107596 2.547242 1.784918 0.000000 7.155580 6.383614 8.512373 8.992911 9.536046 10.483503 10.954926 11.354493 6.062721 4.759756 3.533867 2.203844 1.105483 8.575589 8.999612 8.453378 9.409338 9.551898 10.955975 10.636778 11.128826 11.715691 12.390959 11.450890 4.960413 4.923937 3.816794 3.824187 2.527167 2.529425 1.787477 1.787419 0.000000 C11H20O2 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 0 164.11649999999997 AuxInfo=1/0/N:13,12,11,8,6,7,4,5,10,3,9,2,1/E:(5,6)(7,8)/CRV:11.3,12.1/rA:33OO1CCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1s2;s9;s10;s11;s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.6552158 0.2484256 0.2391057 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= 7021 NPrTT= 34786 LenC2= 6231 LenP2D= 20445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.89D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 164 164 164 164 164 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -580.502819569606 -580.625504453241 -0.122684883635 -580.702858640357 -0.077354187117 -580.044753514275 0.658105126083 -580.810272215381 -0.765518701106 -580.856377200879 -0.046104985498 -580.870086490981 -0.013709290102 -580.870454756225 -0.000368265244 -580.870481831685 -0.000027075460 -580.870533294787 -0.000051463102 -580.870533326613 -0.000000031825 -580.870533408174 -0.000000081561 -580.870533416309 -0.000000008135 -580.870533428721 -0.000000012413 -580.870533429685 -0.000000000964 -580.870533429700 -0.000000000015 -580.870533429702 -0.000000000002 -580.870533430 17 5.778411270112e+02 -2.965997199756e+03 1.000792355619e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248044. IVT= 107644 IEndB= 107644 NGot= 402653184 MDV= 296905161 LenX= 296905161 LenY= 296875820 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= 14535 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108150030. 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= 14535 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= 6.07D-15 1.00D-09 XBig12= 1.16D+02 3.13D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.07D-15 1.00D-09 XBig12= 3.73D+01 1.47D+00. 99 vectors produced by pass 2 Test12= 6.07D-15 1.00D-09 XBig12= 7.85D-02 3.24D-02. 99 vectors produced by pass 3 Test12= 6.07D-15 1.00D-09 XBig12= 3.75D-05 4.78D-04. 43 vectors produced by pass 4 Test12= 6.07D-15 1.00D-09 XBig12= 1.49D-09 4.96D-06. 3 vectors produced by pass 5 Test12= 6.07D-15 1.00D-09 XBig12= 7.80D-14 2.66D-08. 1 vectors produced by pass 6 Test12= 6.07D-15 1.00D-09 XBig12= 8.45D-17 1.23D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 443 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.724 1.457 109.960 0.428 2.936 101.223 197.445 4.475 189.696 3.107 20.230 183.488 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1298.300S Tue Jun 6 23:21:13 2017 -18.79290 -18.75173 -10.01938 -9.95079 -9.90682 -9.89530 -9.89396 -9.89381 -9.89197 -9.89132 -9.89039 -9.88917 -9.87899 -0.99492 -0.91919 -0.75557 -0.72484 -0.68336 -0.67142 -0.65988 -0.59283 -0.55387 -0.54796 -0.51723 -0.49878 -0.48933 -0.43525 -0.42849 -0.42638 -0.39921 -0.39824 -0.38692 -0.38398 -0.37422 -0.36140 -0.35034 -0.33848 -0.33610 -0.32992 -0.31984 -0.30309 -0.30093 -0.29506 -0.29025 -0.28631 -0.27770 -0.27702 -0.27179 -0.26959 -0.24104 -0.21811 -0.03703 0.05611 0.08524 0.09156 0.10078 0.10625 0.11145 0.11566 0.12019 0.12364 0.12982 0.13819 0.14255 0.15568 0.15792 0.17002 0.17483 0.18111 0.18267 0.18523 0.18990 0.19210 0.19677 0.19823 0.20046 0.20958 0.21265 0.21671 0.22227 0.22800 0.23416 0.24484 0.25218 0.26958 0.27231 0.27912 0.28059 0.29518 0.30297 0.30810 0.30907 0.32198 0.32656 0.33732 0.34379 0.35789 0.36565 0.37222 0.38772 0.40749 0.41130 0.42216 0.43334 0.44296 0.44677 0.45756 0.47172 0.48306 0.49957 0.50742 0.51818 0.52500 0.54620 0.56823 0.65033 0.67860 0.69300 0.70555 0.71161 0.75886 0.83408 0.84088 0.85902 0.86693 0.88297 0.91516 0.94160 0.95853 0.96314 0.97624 0.98546 0.99442 1.02049 1.02943 1.04471 1.05289 1.08684 1.10393 1.10838 1.11112 1.12143 1.13243 1.15511 1.16015 1.17869 1.19022 1.21161 1.21737 1.24918 1.30397 1.35039 1.39044 1.44102 1.45854 1.68569 1.79181 22.40647 22.46341 22.53600 22.57392 22.60041 22.60898 22.65453 22.66208 22.66563 22.67483 22.68358 41.53678 41.56129 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 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 -0.284031 -0.244852 0.044574 -0.433412 -0.448525 -0.399782 -0.395865 -0.387334 0.240482 -0.520862 -0.341627 -0.341231 -0.692999 0.229697 0.200146 0.236723 0.212683 0.205927 0.204974 0.199693 0.197048 0.205143 0.202837 0.190310 0.240726 0.237905 0.209649 0.208791 0.191311 0.192185 0.212106 0.212139 0.215468 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.284031 -0.244852 0.274271 0.003457 -0.029915 0.004886 0.006326 0.005814 0.240482 -0.042231 0.076814 0.042265 -0.053286 0.00000 -3.84559321e-01 -4.31054739e-01 -4.63534482e-01 1.59723633e+02 1.45653339e+00 1.09959961e+02 4.27960821e-01 2.93619610e+00 1.01222965e+02 -22.3271 -15.5643 -8.6588 0.0005 0.0007 0.0008 6.3005 36.4112 52.8680 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -20.4867 35.6757 52.6027 56.8851 90.7613 109.7627 119.9015 198.9964 213.7681 218.2346 233.7586 293.4187 326.4254 326.9130 396.6158 428.0706 444.0303 477.6757 546.6011 568.1155 668.5528 722.9635 786.4260 787.4774 790.0023 833.3935 864.8120 880.2574 895.2783 904.9951 918.7574 921.1431 932.3776 999.0121 1035.2039 1043.5487 1052.3853 1081.5112 1084.1474 1098.7893 1105.3600 1108.9209 1137.0209 1152.1701 1198.3540 1204.3868 1241.1182 1253.0199 1258.2079 1260.7596 1271.1828 1285.8941 1300.6471 1308.5399 1329.5233 1331.4159 1338.4587 1339.6917 1349.5904 1359.2095 1364.9826 1391.2797 1439.2878 1462.0804 1464.4288 1465.5548 1466.0772 1473.1882 1475.4823 1477.5135 1481.0237 1487.5707 1634.5524 2962.1516 2970.7025 2971.4738 2973.8084 2974.0897 2984.0409 2985.6585 2988.1243 2994.7027 3005.0837 3009.1258 3028.5293 3033.9073 3035.6716 3044.3771 3055.1994 3057.7542 3064.3714 3072.1761 3072.9097 2.1372 2.5523 4.1022 4.9676 3.0765 2.0021 3.0464 2.8948 2.4970 2.8698 1.1091 3.5630 1.9357 5.0286 3.4468 2.9798 2.5183 1.9272 2.5908 2.7776 6.0308 1.1086 1.4575 1.3178 2.1495 2.6814 3.3082 1.7772 1.6665 1.8259 1.2850 1.8011 3.7190 2.7504 3.3521 1.9048 1.0879 1.3530 2.0410 2.6269 1.5154 2.6913 3.0833 2.3140 1.4987 1.4532 1.3114 1.2781 1.3417 1.3656 1.1807 1.0599 1.1973 1.3172 1.4946 1.3519 1.5467 1.4663 1.5530 1.5287 1.6682 1.2205 1.0866 1.0862 1.0898 1.0909 1.0711 1.0828 1.0663 1.0423 1.0973 1.0800 9.8218 1.0590 1.0659 1.0609 1.0623 1.0370 1.0611 1.0621 1.0643 1.0597 1.0998 1.0824 1.0989 1.0955 1.0982 1.1011 1.1020 1.1027 1.1023 1.1009 1.0994 0.0005 0.0019 0.0067 0.0095 0.0149 0.0142 0.0258 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