Gaussian 09 GINC-G8NODEN6 G1JESUS Title ES64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 24 24 (5D, 7F) TZVP RB3LYP TZVP FOpt #popt freq b3lyp/TZVP scrf=(smd,solvent=1,4-dioxane) nosymm cphf=conver=7 empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 125.89500319999999 0 1 AuxInfo=1/0/N:7,18,4,10,21,15,2,13,1,24/E:(1,2)(3,4,5,6)(7,8)/rA:24nBCHCHHCHHCHHCHCHHCHHCHHF/rB:s1;s2;s2;s4;s4;s4;s7;s7;s7;s10;s10;s1s10;s13;s13;s15;s15;s15;s18;s18;s2s18;s21;s21;s1;/rC:.0228,.2396,.0145;-.5503,1.3015,-1.1125;-.9962,.7668,-1.8315;-1.6143,2.2262,-.495;-2.3971,1.6799,-.2356;-1.914,2.8705,-1.1852;-1.1327,3.0123,.7374;-1.9244,3.3701,1.2107;-.5966,3.7853,.4267;-.2873,2.2023,1.7407;.195,2.837,2.3262;-.9015,1.6774,2.3138;.74,1.2376,1.1191;1.0993,.6647,1.8551;1.9306,1.971,.4811;2.6259,1.3052,.2493;2.3199,2.5874,1.1522;1.5797,2.7788,-.7853;2.4192,2.983,-1.2692;1.1818,3.6417,-.5062;.6074,2.0848,-1.7638;.2208,2.7734,-2.3607;1.1269,1.4603,-2.3294;-.551,-1.0724,.2988; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/1244322.1.iqtc04.q/Gau-15195.inp" -scrdir="/scratch/1244322.1.iqtc04.q/" mem=15000MB nprocshared=6 #p opt freq b3lyp/TZVP scrf=(smd,solvent=1,4-dioxane) nosymm cphf=conv 1/14=-1,18=20,19=15,26=4,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=19,7=101,11=2,16=1,25=1,30=1,70=32201,71=1,72=31,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=31,87=11/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1,87=11/1,2,3,16 1/14=-1,18=20,19=15,26=4/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=19,7=101,11=2,16=1,25=1,30=1,70=32205,71=1,72=31,74=-5,75=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=31,87=11/2 7/30=1,87=11/1,2,3,16 1/14=-1,18=20,19=15,26=4/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 11 12 1 12 1 1 12 1 1 12 1 1 12 1 12 1 1 12 1 1 12 1 1 19 11.0093053 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 18.9984033 3 0 1 0 1 1 0 1 1 0 1 1 0 1 0 1 1 0 1 1 0 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 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Berny optimization. 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 1 1 1 2 2 2 4 4 4 7 7 7 10 10 10 13 13 15 15 15 18 18 18 21 21 2 13 24 3 4 21 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 1.6511 1.6524 1.46 1.0009 1.5389 1.5421 0.9892 0.9905 1.5391 0.9893 0.9907 1.5418 0.9892 0.9906 1.5403 0.9995 1.537 0.9902 0.9909 1.5426 0.9902 0.9903 1.5441 0.9899 0.9898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 13 1 1 1 3 3 4 2 2 2 5 5 6 4 4 4 8 8 9 7 7 7 11 11 12 1 1 1 10 10 14 13 13 13 16 16 17 15 15 15 19 19 20 2 2 2 18 18 22 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 21 21 21 13 24 24 3 4 21 4 21 21 5 6 7 6 7 7 8 9 10 9 10 10 11 12 13 12 13 13 10 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 18 22 23 22 23 23 102.6228 125.0623 125.6697 107.5399 110.6456 110.7538 107.5309 107.6027 112.5391 108.6923 108.6905 114.3188 107.6143 108.6434 108.6819 108.5075 108.4638 115.1046 107.5106 108.5098 108.4972 108.3879 108.352 115.6078 107.4458 108.395 108.3722 111.0086 107.5844 110.297 107.5574 112.6626 107.4989 108.6754 108.6669 114.4836 107.5161 108.6458 108.6377 108.4359 108.4373 115.3461 107.378 108.4736 108.4978 115.6827 108.348 108.3549 108.3849 108.3724 107.4101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 24 24 24 2 2 2 24 24 24 1 1 1 3 3 3 21 21 21 1 1 1 3 3 3 4 4 4 2 2 2 5 5 5 6 6 6 4 4 4 8 8 8 9 9 9 7 7 7 11 11 11 12 12 12 1 1 1 10 10 10 14 14 14 13 13 13 16 16 16 17 17 17 15 15 15 19 19 19 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 2 2 2 2 2 2 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 21 21 21 21 21 21 21 21 21 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 3 4 21 3 4 21 10 14 15 10 14 15 5 6 7 5 6 7 5 6 7 18 22 23 18 22 23 18 22 23 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 1 14 15 1 14 15 1 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 2 22 23 2 22 23 2 22 23 179.368 -63.4592 62.0493 -28.1078 89.065 -145.4265 61.3137 178.7453 -64.2848 -90.9851 26.4465 143.4164 -65.1482 177.9991 56.4014 52.0302 -64.8226 173.5797 170.3552 53.5024 -68.0953 -52.2813 -174.1657 69.5921 -169.5615 68.5541 -47.6881 72.1558 -49.7286 -165.9708 -164.2689 79.2259 -42.4968 -42.6924 -159.1977 79.0797 74.1287 -42.3765 -164.0992 162.7263 -80.9695 40.8497 -75.5028 40.8014 162.6206 41.0217 157.3259 -80.8549 -52.6581 -170.1061 71.6075 -174.5309 68.0211 -50.2653 69.1504 -48.2977 -166.5841 -65.4691 177.8171 56.1824 169.8745 53.1607 -68.474 51.5538 -65.16 173.2053 -163.2736 80.431 -41.4376 -41.6058 -157.9012 80.2302 75.0757 -41.2197 -163.0883 39.6088 161.4735 -82.2552 161.4245 -76.7108 39.5605 -82.2272 39.6374 155.9087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 0.10000e-02 0.10000e-05 F 24 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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. NBasis= 274 RedAO= T EigKep= 6.81D-05 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Berny optimization. local minimum Step number 13 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00209 0.00383 0.00630 0.00901 0.01969 0.02139 0.02555 0.03501 0.03738 0.03822 0.04011 0.04129 0.04400 0.04412 0.04646 0.04717 0.04758 0.04820 0.05070 0.05193 0.05293 0.07329 0.07335 0.07563 0.08196 0.08562 0.08625 0.08717 0.08730 0.08760 0.08813 0.09323 0.10034 0.12310 0.12509 0.13388 0.16083 0.19185 0.19878 0.19971 0.22947 0.23977 0.24998 0.25384 0.26174 0.26368 0.27560 0.27719 0.28043 0.32129 0.37249 0.42489 0.47258 0.47683 0.49307 0.49341 0.49375 0.49438 0.49446 0.49477 0.49535 0.49579 0.49610 0.49767 0.50584 -2.63793655e-09 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 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 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 2.94980 2.94995 2.54450 2.06785 2.94143 2.94181 2.07123 2.07046 2.91262 2.06796 2.05821 2.91225 2.07027 2.07123 2.94122 2.06786 2.94134 2.07108 2.07039 2.91239 2.06788 2.05818 2.91274 2.07039 2.07133 1.99188 2.14549 2.14581 1.97122 1.86295 1.86040 1.88729 1.88703 1.99731 1.87889 1.91161 2.01112 1.84998 1.89693 1.90829 1.89661 1.91277 1.99790 1.84029 1.89644 1.91307 1.90877 1.89710 2.01082 1.84992 1.91151 1.87871 1.86127 1.97098 1.86197 1.88719 1.99788 1.88691 1.87804 1.91202 2.01124 1.85037 1.89678 1.90838 1.89646 1.91261 1.99864 1.84007 1.89641 1.91282 2.01100 1.91121 1.87886 1.90822 1.89733 1.85024 -3.14058 -1.06886 1.07284 0.00196 2.07369 -2.06779 1.07086 3.14124 -1.07147 -2.07169 -0.00131 2.06917 -1.23574 3.04354 0.88379 0.88993 -1.11398 3.00946 2.99390 0.98999 -1.16976 -0.88763 -3.04688 1.23231 -3.01170 1.11224 -0.89176 1.16737 -0.99187 -2.99587 -2.89839 1.38213 -0.77513 -0.78865 -2.79131 1.33461 1.22330 -0.77936 -2.93663 2.93952 -1.33144 0.77799 -1.22032 0.79191 2.90135 0.78241 2.79464 -1.37911 -0.88859 -3.01296 1.16611 -3.04867 1.11015 -0.99396 1.23083 -0.89354 -2.99765 -1.23476 3.04430 0.88403 2.99412 0.98999 -1.17028 0.88985 -1.11427 3.00864 -2.89714 1.38381 -0.77353 -0.78852 -2.79076 1.33508 1.22386 -0.77837 -2.93572 0.77573 2.93655 -1.33419 2.89936 -1.22300 0.78944 -1.38150 0.77932 2.79176 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00004 -0.00007 -0.00007 -0.00005 -0.00008 0.00016 0.00006 0.00007 0.00013 0.00003 0.00004 0.00016 0.00006 0.00007 0.00016 0.00018 0.00018 0.00010 0.00012 0.00013 0.00009 0.00011 0.00012 -0.00012 -0.00011 -0.00012 -0.00010 -0.00009 -0.00010 -0.00012 -0.00011 -0.00012 -0.00004 -0.00002 -0.00005 -0.00004 -0.00002 -0.00005 -0.00004 -0.00002 -0.00005 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00006 -0.00002 0.00002 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00003 -0.00005 -0.00006 -0.00010 -0.00012 0.00002 0.00003 0.00003 0.00008 0.00010 0.00010 0.00003 0.00003 0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00007 0.00005 0.00005 0.00003 0.00001 0.00000 0.00006 0.00004 0.00004 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00003 0.00004 0.00001 -0.00005 -0.00003 -0.00005 -0.00007 -0.00005 -0.00007 -0.00008 -0.00006 -0.00008 0.00004 0.00003 0.00005 0.00004 0.00003 0.00005 0.00004 0.00003 0.00005 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00007 -0.00005 -0.00006 -0.00006 -0.00004 -0.00005 -0.00006 -0.00003 -0.00004 0.00000 0.00000 -0.00002 -0.00001 0.00005 -0.00006 0.00001 -0.00001 -0.00006 0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00003 -0.00002 0.00003 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00004 0.00004 -0.00004 0.00003 -0.00001 -0.00005 -0.00006 0.00002 0.00001 0.00004 0.00004 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00005 0.00014 0.00002 -0.00014 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00012 0.00005 0.00004 0.00015 0.00009 0.00007 -0.00015 -0.00004 -0.00015 -0.00018 -0.00007 -0.00018 0.00008 0.00013 0.00011 0.00006 0.00011 0.00009 0.00006 0.00011 0.00009 0.00014 0.00012 0.00013 0.00008 0.00006 0.00007 0.00011 0.00010 0.00010 -0.00008 -0.00004 -0.00007 -0.00010 -0.00007 -0.00009 -0.00004 -0.00001 -0.00004 -0.00013 -0.00009 -0.00013 -0.00013 -0.00009 -0.00013 -0.00015 -0.00012 -0.00016 0.00021 0.00010 0.00012 0.00017 0.00006 0.00009 0.00020 0.00009 0.00012 0.00018 0.00020 0.00020 0.00010 0.00013 0.00012 0.00011 0.00013 0.00013 -0.00011 -0.00011 -0.00010 -0.00010 -0.00010 -0.00009 -0.00012 -0.00011 -0.00011 -0.00011 -0.00007 -0.00011 -0.00011 -0.00006 -0.00010 -0.00010 -0.00006 -0.00010 2.94981 2.94994 2.54448 2.06784 2.94148 2.94175 2.07124 2.07045 2.91256 2.06797 2.05821 2.91222 2.07026 2.07124 2.94118 2.06784 2.94137 2.07110 2.07039 2.91237 2.06789 2.05818 2.91274 2.07039 2.07135 1.99188 2.14550 2.14581 1.97124 1.86291 1.86044 1.88725 1.88706 1.99730 1.87884 1.91155 2.01114 1.84999 1.89697 1.90833 1.89661 1.91277 1.99792 1.84027 1.89644 1.91308 1.90881 1.89712 2.01083 1.84992 1.91149 1.87866 1.86140 1.97101 1.86184 1.88720 1.99788 1.88688 1.87805 1.91202 2.01125 1.85036 1.89679 1.90838 1.89646 1.91260 1.99864 1.84008 1.89642 1.91282 2.01100 1.91125 1.87886 1.90821 1.89732 1.85022 -3.14047 -1.06881 1.07288 0.00212 2.07377 -2.06772 1.07071 3.14120 -1.07161 -2.07188 -0.00138 2.06899 -1.23565 3.04367 0.88390 0.88999 -1.11387 3.00955 2.99396 0.99010 -1.16966 -0.88749 -3.04675 1.23244 -3.01163 1.11230 -0.89169 1.16749 -0.99177 -2.99576 -2.89847 1.38209 -0.77520 -0.78875 -2.79138 1.33452 1.22326 -0.77937 -2.93666 2.93939 -1.33153 0.77786 -1.22045 0.79182 2.90121 0.78226 2.79453 -1.37927 -0.88839 -3.01287 1.16624 -3.04850 1.11021 -0.99387 1.23103 -0.89345 -2.99753 -1.23458 3.04450 0.88422 2.99422 0.99012 -1.17016 0.88996 -1.11414 3.00877 -2.89725 1.38371 -0.77364 -0.78862 -2.79085 1.33499 1.22375 -0.77849 -2.93583 0.77562 2.93648 -1.33430 2.89926 -1.22307 0.78934 -1.38160 0.77926 2.79166 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.000403 0.000115 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.539532e-09 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 1 1 1 2 2 2 4 4 4 7 7 7 10 10 10 13 13 15 15 15 18 18 18 21 21 2 13 24 3 4 21 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 1.561 1.561 1.3465 1.0943 1.5565 1.5567 1.096 1.0956 1.5413 1.0943 1.0892 1.5411 1.0955 1.096 1.5564 1.0943 1.5565 1.096 1.0956 1.5412 1.0943 1.0891 1.5414 1.0956 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 13 1 1 1 3 3 4 2 2 2 5 5 6 4 4 4 8 8 9 7 7 7 11 11 12 1 1 1 10 10 14 13 13 13 16 16 17 15 15 15 19 19 20 2 2 2 18 18 22 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 21 21 21 13 24 24 3 4 21 4 21 21 5 6 7 6 7 7 8 9 10 9 10 10 11 12 13 12 13 13 10 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 18 22 23 22 23 23 114.1264 122.9275 122.946 112.9429 106.7393 106.5929 108.1337 108.119 114.4375 107.6526 109.5274 115.2289 105.9961 108.6859 109.3371 108.668 109.5935 114.4712 105.441 108.6582 109.6109 109.3645 108.6959 115.2117 105.9926 109.5215 107.6422 106.6428 112.9291 106.6832 108.1282 114.4703 108.1118 107.604 109.5504 115.2358 106.0186 108.6774 109.342 108.6593 109.5843 114.5137 105.4285 108.6563 109.5964 115.2219 109.5044 107.6508 109.3332 108.7091 106.0111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 24 24 24 2 2 2 24 24 24 1 1 1 3 3 3 21 21 21 1 1 1 3 3 3 4 4 4 2 2 2 5 5 5 6 6 6 4 4 4 8 8 8 9 9 9 7 7 7 11 11 11 12 12 12 1 1 1 10 10 10 14 14 14 13 13 13 16 16 16 17 17 17 15 15 15 19 19 19 20 20 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 2 2 2 2 2 2 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 21 21 21 21 21 21 21 21 21 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 3 4 21 3 4 21 10 14 15 10 14 15 5 6 7 5 6 7 5 6 7 18 22 23 18 22 23 18 22 23 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 1 14 15 1 14 15 1 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 2 22 23 2 22 23 2 22 -179.9422 -61.2412 61.4695 0.1126 118.8136 -118.4758 61.3556 179.9796 -61.3905 -118.6992 -0.0752 118.5547 -70.8026 174.3817 50.6375 50.9894 -63.8263 172.4295 171.5378 56.7221 -67.0221 -50.8576 -174.5731 70.6064 -172.5579 63.7266 -51.0939 66.8855 -56.83 -171.6505 -166.0655 79.1904 -44.4118 -45.1862 -159.9303 76.4675 70.09 -44.6541 -168.2563 168.4218 -76.2858 44.5758 -69.9191 45.3732 166.2349 44.829 160.1213 -79.017 -50.9126 -172.6301 66.8135 -174.6758 63.6067 -56.9498 70.5213 -51.1962 -171.7527 -70.7466 174.4255 50.6509 171.5504 56.7225 -67.0521 50.9848 -63.8431 172.3824 -165.9936 79.2868 -44.3202 -45.179 -159.8986 76.4945 70.122 -44.5976 -168.2045 44.4462 168.2519 -76.4435 166.1213 -70.073 45.2316 -79.1543 44.6515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3 -0.0232879443 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 125.89500319999999 AuxInfo=1/0/N:7,18,4,10,21,15,2,13,1,24/E:(1,2)(3,4,5,6)(7,8)/rA:24nBCHCHHCHHCHHCHCHHCHHCHHF/rB:s1;s2;s2;s4;s4;s4;s7;s7;s7;s10;s10;s1s10;s13;s13;s15;s15;s15;s18;s18;s2s18;s21;s21;s1;/rC:.0228,.2396,.0145;-.5503,1.3015,-1.1125;-.9962,.7668,-1.8315;-1.6143,2.2262,-.495;-2.3971,1.6799,-.2356;-1.914,2.8705,-1.1852;-1.1327,3.0123,.7374;-1.9244,3.3701,1.2107;-.5966,3.7853,.4267;-.2873,2.2023,1.7407;.195,2.837,2.3263;-.9015,1.6774,2.3138;.74,1.2376,1.1191;1.0993,.6647,1.8551;1.9306,1.971,.4811;2.6259,1.3052,.2494;2.3199,2.5874,1.1522;1.5797,2.7788,-.7853;2.4192,2.983,-1.2692;1.1818,3.6417,-.5062;.6074,2.0848,-1.7638;.2208,2.7734,-2.3607;1.1269,1.4603,-2.3294;-.551,-1.0724,.2988; 0.000000 1.651093 0.000000 2.173457 1.000876 0.000000 2.624172 1.538948 2.073174 0.000000 2.827139 2.079078 2.311498 0.989172 0.000000 3.480197 2.080037 2.384469 0.990548 1.597701 0.000000 3.089613 2.586151 3.414739 1.539134 2.078652 2.080099 0.000000 3.875864 3.400628 4.110212 2.077089 2.274251 2.447441 0.989291 0.000000 3.622904 2.922406 3.790869 2.077551 2.848360 2.273856 0.990686 1.596851 0.000000 2.632106 3.003488 3.914528 2.599977 2.937624 3.413629 1.541839 2.079530 2.080370 0.000000 3.481440 3.839020 4.794966 3.406823 3.823735 4.096190 2.077949 2.453605 2.265838 0.989150 0.000000 2.865075 3.464689 4.245211 2.949380 2.955705 3.832906 2.078522 2.264512 2.845535 0.990570 1.595981 0.000000 1.652447 2.578594 3.455776 3.020914 3.445635 3.875551 2.608173 3.413938 2.959207 1.540273 2.076638 2.077370 0.000000 2.174256 3.454453 4.241762 3.914751 4.198383 4.815453 3.426729 4.108168 3.828128 2.073675 2.399760 2.289004 0.999455 0.000000 2.618234 3.023716 3.919784 3.685759 4.396312 4.285627 3.245652 4.165433 3.111547 2.561112 2.677124 3.386163 1.537035 2.070077 0.000000 2.822515 3.455860 4.211820 4.402510 5.060239 5.011852 4.156928 5.088545 4.070306 3.393507 3.545368 4.104086 2.077895 2.306301 0.990195 0.000000 3.476126 3.875661 4.818100 4.280480 5.000010 4.844528 3.503369 4.316276 3.235371 2.700472 2.440535 3.543368 2.078305 2.383463 0.990914 1.597820 0.000000 3.084017 2.612737 3.431911 3.254448 4.162280 3.517650 3.119384 4.075810 2.686709 3.193557 3.406284 4.119983 2.589887 3.416456 1.542637 2.082536 2.082949 0.000000 3.862197 3.416130 4.110080 4.176291 5.095382 4.335436 4.079655 5.016605 3.551760 4.122372 4.230319 5.056641 3.401496 4.108243 2.080017 2.272422 2.455488 0.990237 0.000000 3.631617 2.973961 3.842593 3.134066 4.090311 3.261859 2.701843 3.559498 2.013420 3.046091 3.105494 4.018853 2.935426 3.800665 2.080107 2.848826 2.270922 0.990340 1.595978 0.000000 2.628438 1.542107 2.076867 2.562389 3.395034 2.703606 3.185035 4.112123 3.023195 3.618767 4.179028 4.366878 3.007755 3.918531 2.608347 2.955484 3.418821 1.544127 2.081805 2.082173 0.000000 3.478603 2.078246 2.405734 2.673554 3.544733 2.438979 3.389363 4.208696 3.076059 4.172017 4.687485 4.930721 3.838973 4.794936 3.412261 3.840934 4.096548 2.080498 2.463407 2.262068 0.989916 0.000000 2.864083 2.078279 2.288347 3.386124 4.104957 3.541869 4.113413 5.048766 3.996544 4.372193 4.943577 5.071609 3.477321 4.259553 2.967467 2.986815 3.849064 2.080294 2.261106 2.843520 0.989843 1.595647 0.000000 1.460000 2.761761 2.849411 3.555492 3.356854 4.427905 4.149163 4.738488 4.859594 3.587764 4.466605 3.427031 2.770520 2.857117 3.931181 3.968401 4.729191 4.532940 5.265681 5.086637 3.945185 4.739099 4.017217 0.000000 1.5549251 1.2498441 1.2087820 -10.13501 -10.13499 -10.13159 -10.13098 -6.80330 -1.16877 -0.83488 -0.78091 -0.77184 -0.69561 -0.69100 -0.60112 -0.58643 -0.56688 -0.51659 -0.49381 -0.48123 -0.45172 -0.44864 -0.43229 -0.42206 -0.42056 -0.41760 -0.38890 -0.37217 -0.36054 -0.34455 -0.34312 -0.33635 -0.32336 -0.30420 -0.29930 -0.24459 -0.03952 0.03747 0.05854 0.06567 0.07698 0.08711 0.09209 0.09568 0.10205 0.10303 0.12376 0.13959 0.14573 0.15332 0.15979 0.16395 0.16955 0.18485 0.19081 0.20257 0.21107 0.21774 0.23148 0.23764 0.24055 0.24644 0.25119 0.25378 0.26081 0.26942 0.27231 0.29669 0.30147 0.30677 0.30915 0.33877 0.34053 0.36547 0.38815 0.40900 0.41282 0.42731 0.42913 0.43107 0.43453 0.44109 0.44414 0.44491 0.45700 0.47128 0.48462 0.48606 0.49109 0.49170 0.49574 0.49747 0.50058 0.50592 0.51464 0.52193 0.53932 0.54374 0.56521 0.60293 0.60451 0.61343 0.65131 0.67642 0.69347 0.69967 0.72785 0.74263 0.76043 0.76624 0.78201 0.80971 0.81900 0.82728 0.84305 0.89946 0.98675 0.99843 1.02584 1.04828 1.08353 1.15069 1.20363 1.21628 1.24355 1.28215 1.28563 1.28612 1.29765 1.31426 1.31962 1.32195 1.33254 1.34149 1.34583 1.38740 1.38843 1.43199 1.43965 1.45206 1.45624 1.47309 1.48217 1.48785 1.49504 1.49999 1.50824 1.52174 1.53452 1.54877 1.55448 1.56943 1.57132 1.61071 1.63380 1.64401 1.67105 1.69259 1.71128 1.71641 1.72014 1.73948 1.74168 1.74746 1.75023 1.79685 1.80549 1.81125 1.81325 1.81754 1.83612 1.86743 1.89157 1.90327 1.92303 1.94116 1.94486 1.95636 1.96334 1.97233 1.98325 2.03912 2.04633 2.06039 2.08461 2.10139 2.10552 2.11723 2.12756 2.15691 2.19468 2.19939 2.24135 2.25339 2.30057 2.35597 2.39704 2.39997 2.45727 2.47369 2.47733 2.49155 2.51547 2.53611 2.55110 2.57516 2.58857 2.59116 2.59793 2.62782 2.66959 2.67957 2.69217 2.71276 2.71826 2.72131 2.73065 2.73315 2.74200 2.78090 2.79178 2.80673 2.81785 2.84166 2.86361 2.86490 2.87172 2.88955 2.96397 2.97313 2.99279 3.05495 3.05660 3.10446 3.11216 3.12974 3.18313 3.19695 3.22113 3.23971 3.29289 3.31549 3.33531 3.36648 3.37625 3.42233 3.45841 3.47172 3.50790 3.51649 3.58554 3.61792 3.62498 3.64239 3.64925 3.66364 3.70049 3.71794 3.74708 3.85338 3.86021 4.07735 13.93798 22.25107 22.27755 22.32491 22.36227 22.38632 22.43816 22.47213 22.54948 56.83535 0.8147 2.0675 -0.3945 2.2570 -60.0165 -61.1178 -60.5191 -1.6874 -0.4496 0.9954 0.5346 -0.5667 0.0321 -1.6874 -0.4496 0.9954 -17.2898 -306.3228 -2.2361 -5.7753 -102.8014 -1.2843 -5.7747 -102.9441 -0.8021 0.0699 -583.0770 -1641.5017 -538.1932 -52.3735 5.8498 -53.0279 7.6638 11.5886 8.0740 -371.3349 -184.3204 -358.9901 2.8550 7.8143 -17.3230 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 125.89500319999999 AuxInfo=1/0/N:7,18,4,10,21,15,2,13,1,24/E:(1,2)(3,4,5,6)(7,8)/rA:24nBCHCHHCHHCHHCHCHHCHHCHHF/rB:s1;s2;s2;s4;s4;s4;s7;s7;s7;s10;s10;s1s10;s13;s13;s15;s15;s15;s18;s18;s2s18;s21;s21;s1;/rC:-.0134,.4179,.0399;-.5923,1.2963,-1.1133;-1.1024,.7084,-1.8824;-1.6336,2.2557,-.4667;-2.5018,1.6546,-.1731;-1.997,2.9632,-1.2202;-1.1328,3.0347,.7654;-1.9952,3.4728,1.277;-.5274,3.8802,.4416;-.3378,2.1865,1.7771;.1491,2.8478,2.5022;-1.0419,1.5742,2.3522;.7196,1.2295,1.1538;1.1171,.5951,1.952;1.9163,1.9503,.4675;2.6579,1.1866,.2068;2.4065,2.6143,1.188;1.5619,2.748,-.8027;2.488,2.9949,-1.3308;1.1242,3.7051,-.5225;.6195,2.0139,-1.7768;.2577,2.7197,-2.5326;1.1964,1.2574,-2.3211;-.1348,-.9227,.0704; 0.000000 1.560969 0.000000 2.228388 1.094260 0.000000 2.501804 1.556536 2.163432 0.000000 2.786960 2.158431 2.403227 1.096048 0.000000 3.464273 2.182504 2.514575 1.095642 1.750317 0.000000 2.937135 2.616013 3.524655 1.541290 2.158553 2.166645 0.000000 3.845849 3.524096 4.291998 2.157047 2.380186 2.548681 1.094316 0.000000 3.523171 3.016352 3.973912 2.165115 3.037984 2.400475 1.089156 1.737370 0.000000 2.500208 3.035091 4.020140 2.591989 2.961243 3.512820 1.541097 2.156750 2.165167 0.000000 3.463169 4.003574 5.036675 3.513247 3.950735 4.298278 2.166750 2.547525 2.401923 1.095538 0.000000 2.782366 3.505597 4.322644 2.959838 2.918023 3.950114 2.158511 2.381055 3.038491 1.096046 1.750192 0.000000 1.561044 2.620214 3.579141 3.035887 3.509854 4.002715 2.615506 3.523888 3.014641 1.556425 2.182253 2.158194 0.000000 2.228288 3.579024 4.431860 4.021601 4.328350 5.036639 3.524367 4.292173 3.971980 2.163265 2.512785 2.404138 1.094264 0.000000 2.500916 3.036330 4.022022 3.683378 4.474064 4.380403 3.249850 4.274723 3.113905 2.617645 2.840481 3.527686 1.556488 2.163106 0.000000 2.784681 3.509742 4.328216 4.473603 5.194799 5.182739 4.254019 5.293723 4.178061 3.527041 3.784440 4.294344 2.157690 2.401995 1.095966 0.000000 3.463799 4.003180 5.037064 4.380466 5.183126 5.031064 3.589129 4.485521 3.281281 2.839267 2.622441 3.785318 2.182729 2.514637 1.095601 1.750478 0.000000 2.936100 2.616137 3.524780 3.250588 4.255077 3.589783 3.130927 4.183788 2.682429 3.252685 3.595593 4.255722 2.615973 3.524337 1.541172 2.158279 2.166574 0.000000 3.843990 3.524217 4.292179 4.275529 5.294762 4.486460 4.183993 5.208507 3.608009 4.277628 4.492633 5.295570 3.523794 4.291258 2.156800 2.379702 2.548699 1.094275 0.000000 3.523605 3.016177 3.973291 3.115923 4.180214 3.283118 2.683672 3.608733 1.920364 3.119600 3.291553 4.182879 3.016988 3.974279 2.164884 3.037584 2.399966 1.089142 1.737182 0.000000 2.499588 1.556739 2.163417 2.617466 3.527541 2.838540 3.251955 4.276820 3.117657 3.684632 4.384761 4.472365 3.035419 4.020435 2.592724 2.962092 3.513330 1.541354 2.156920 2.165199 0.000000 3.462562 2.182359 2.513510 2.839028 3.783709 2.620208 3.592966 4.489574 3.287737 4.383225 5.037580 5.182887 4.002976 5.036223 3.513288 3.951666 4.297796 2.166622 2.548352 2.400483 1.095603 0.000000 2.782581 2.158622 2.403815 3.527647 4.295200 3.784180 4.255657 5.295433 4.181321 4.473580 5.185617 5.191386 3.507653 4.324845 2.962204 2.920879 3.952143 2.158947 2.380691 3.038364 1.096100 1.750499 0.000000 1.346491 2.556302 2.722207 3.554883 3.507850 4.498243 4.140061 4.923224 4.833207 3.552679 4.495694 3.502044 2.556592 2.722390 3.552309 3.502431 4.496415 4.137047 4.918307 4.832521 3.550299 4.494075 3.499177 0.000000 1.4819646 1.3493364 1.2708339 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 282 282 282 282 282 MxSgAt= 24 MxSgA2= 24. 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. NBasis= 274 RedAO= T EigKep= 8.19D-05 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 282 282 282 282 282 MxSgAt= 24 MxSgA2= 24. 1 3.20530155e-01 8.13418761e-01 -1.55210214e-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 5 6 1 6 1 1 6 1 1 6 1 1 6 1 6 1 1 6 1 1 6 1 1 9 -0.047336142 0.029605009 0.027403673 0.042729754 -0.005501551 0.046215730 -0.037293411 -0.036359421 -0.060332759 0.090566188 -0.012545629 0.049401306 -0.071171831 -0.050490165 0.023448005 -0.025873943 0.056626954 -0.063285538 0.028112656 -0.091028696 -0.017345721 -0.071443800 0.032919924 0.043093126 0.045452267 0.067481266 -0.026525345 -0.002828413 -0.014473095 -0.102053987 0.045700949 0.056814824 0.053500251 -0.054624510 -0.047815383 0.050913421 -0.019375813 -0.003350408 -0.061401603 0.030615922 -0.040547701 0.063273872 -0.090614809 0.003086933 -0.044808568 0.062447249 -0.060488733 -0.020566519 0.035084355 0.055047710 0.059837540 -0.041391147 -0.085512707 0.020282649 0.074814688 0.018813384 -0.043462499 -0.033798709 0.075273686 0.024046085 -0.005066724 -0.008438447 0.100647876 -0.034729542 0.062202548 -0.054476467 0.046476919 -0.057132937 -0.050895031 0.033547847 0.055812635 -0.016909496 0.102053987 0.050654894 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) Closed 1 1 1 -438.229385132683 -438.229385715993 -0.000000583310 -438.229385722183 -0.000000006189 -438.229385722480 -0.000000000298 -438.229385722640 -0.000000000160 -438.229385722649 -0.000000000009 -438.229385723 6 4.359235645534e+02 -2.140697916889e+03 7.070307066277e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=721560044. IVT= 263974 IEndB= 263974 NGot= 1966080000 MDV= 1256094377 LenX= 1256094377 LenY= 1256013280 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT7520.200S Sat Jan 20 12:01:17 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 B C H C H H C H H C H H C H C H H C H H C H H F 0.394919 -0.164140 0.183361 -0.349243 0.153619 0.153773 -0.252406 0.164113 0.137774 -0.345447 0.149914 0.152683 -0.162338 0.184192 -0.372475 0.146457 0.148568 -0.233960 0.162496 0.137516 -0.367485 0.144733 0.146494 -0.313116 0.00000 -10.16055 -10.16054 -10.14753 -10.14751 -6.77287 -1.19843 -0.82840 -0.77016 -0.75863 -0.68507 -0.67169 -0.57919 -0.57501 -0.55646 -0.52107 -0.48796 -0.46527 -0.45199 -0.45036 -0.43016 -0.41869 -0.41802 -0.40894 -0.38926 -0.35960 -0.35581 -0.34430 -0.33722 -0.33135 -0.32611 -0.29327 -0.29264 -0.25907 -0.00261 0.02667 0.05301 0.05856 0.06979 0.07361 0.08341 0.09362 0.09498 0.09556 0.11605 0.12833 0.13014 0.13918 0.14248 0.15042 0.16692 0.17441 0.18506 0.19321 0.19981 0.20648 0.22713 0.22735 0.23919 0.24166 0.24290 0.24972 0.25528 0.25982 0.27396 0.28718 0.28850 0.29602 0.30892 0.32125 0.35915 0.36828 0.38325 0.40912 0.40953 0.41304 0.41489 0.41854 0.41956 0.42136 0.43017 0.43607 0.43825 0.45915 0.45933 0.46502 0.47133 0.47157 0.47392 0.47645 0.47896 0.48115 0.49442 0.51350 0.51415 0.53007 0.53405 0.56227 0.58592 0.61756 0.61916 0.63086 0.64800 0.67626 0.70756 0.70883 0.75358 0.76100 0.77493 0.78150 0.80118 0.80414 0.83879 0.89842 1.00119 1.02518 1.05379 1.07141 1.07402 1.13196 1.23019 1.23386 1.23526 1.27925 1.28211 1.28320 1.29998 1.30942 1.31025 1.32019 1.32105 1.34766 1.35426 1.39196 1.39381 1.44117 1.44158 1.44651 1.45294 1.46170 1.46187 1.47419 1.47761 1.47884 1.48381 1.51045 1.52382 1.54898 1.55123 1.56054 1.56270 1.60881 1.61283 1.63690 1.67841 1.67901 1.68615 1.69248 1.70309 1.70826 1.73146 1.73482 1.74363 1.75614 1.76331 1.76986 1.77968 1.78902 1.80939 1.82096 1.82115 1.84663 1.86770 1.87363 1.89553 1.89667 1.90904 1.91408 1.92255 1.97145 1.99062 2.00133 2.00435 2.02276 2.07085 2.07704 2.09984 2.10895 2.11021 2.12888 2.16568 2.25006 2.31266 2.32026 2.35244 2.37302 2.37610 2.38560 2.40983 2.43501 2.43827 2.45114 2.46608 2.49182 2.50506 2.53044 2.53088 2.54303 2.56260 2.60575 2.60828 2.61665 2.62347 2.62657 2.65407 2.65876 2.65920 2.70090 2.70861 2.72504 2.73354 2.73779 2.76253 2.78045 2.79016 2.85324 2.87631 2.90154 2.93934 2.97509 2.99581 3.00831 3.07867 3.08169 3.11155 3.12409 3.18241 3.18347 3.27326 3.32999 3.34680 3.34758 3.36000 3.36065 3.37536 3.38361 3.41544 3.43147 3.44044 3.45475 3.46498 3.47652 3.48885 3.49227 3.49498 3.50841 3.63028 3.69542 3.94974 4.26575 14.22997 22.08961 22.14050 22.14498 22.14835 22.15996 22.22891 22.24710 22.35342 56.91521 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 B C H C H H C H H C H H C H C H H C H H C H H F 0.305883 -0.117208 0.158863 -0.311438 0.130887 0.126265 -0.220459 0.139796 0.121569 -0.311393 0.126533 0.130849 -0.117182 0.158857 -0.311140 0.130849 0.126367 -0.220780 0.139861 0.121546 -0.310941 0.126509 0.130879 -0.254971 0.00000 6.48385794e-02 7.05530615e-01 -1.68136023e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1648 1.7933 -0.0427 1.8013 -60.9412 -62.4857 -61.6933 -0.2488 -0.6676 0.1661 0.7656 -0.7790 0.0135 -0.2488 -0.6676 0.1661 -20.4359 -321.3873 -1.5270 -6.3705 -108.3839 -0.3948 -6.8327 -108.3629 -0.6473 0.0144 -610.2290 -1680.6905 -578.3169 -32.8830 7.5396 -31.3433 -5.1068 16.6877 -4.9169 -384.1527 -194.4879 -374.5174 -0.1904 7.7307 -10.9185 0 -438.2293857 4.75E-9 7.788E-6 0.5691693,-0.5791804,0.0100111,-0.1849504,-0.4963331,0.1234995 C01 [X(C8H14B1F1)] 0.0648386 0.7055306 -0.0168136 0.000009517 -0.000009234 -0.000003833 0.000017916 -0.000009861 -0.000013872 0.000001469 0.000001105 0.000004501 -0.000005879 0.000024027 0.000016052 0.000000435 -0.000009034 -0.000002763 0.000004079 -0.000010058 -0.000002725 0.000004895 -0.000021452 -0.000009557 -0.000006807 0.000001436 -0.000000066 -0.000001455 0.000003877 -0.000000793 0.000001241 0.000018418 -0.000003294 -0.000001191 -0.000003817 -0.000004210 -0.000000594 -0.000004788 0.000002695 -0.000014766 -0.000003828 0.000013559 0.000000762 0.000007094 -0.000002476 -0.000007424 0.000008210 -0.000004412 0.000005710 -0.000001272 0.000000625 -0.000000321 0.000003432 0.000000366 0.000001090 0.000000545 0.000003704 0.000000771 0.000000931 -0.000000016 -0.000002857 0.000000648 -0.000001252 -0.000019635 -0.000000483 0.000010679 0.000003236 -0.000001258 -0.000001159 0.000006341 -0.000004418 -0.000004712 0.000003464 0.000009780 0.000002958 125.89500319999999 AuxInfo=1/0/N:7,18,4,10,21,15,2,13,1,24/E:(1,2)(3,4,5,6)(7,8)/rA:24nBCHCHHCHHCHHCHCHHCHHCHHF/rB:s1;s2;s2;s4;s4;s4;s7;s7;s7;s10;s10;s1s10;s13;s13;s15;s15;s15;s18;s18;s2s18;s21;s21;s1;/rC:-.0134,.4179,.0399;-.5923,1.2963,-1.1133;-1.1024,.7084,-1.8824;-1.6336,2.2557,-.4667;-2.5018,1.6546,-.1731;-1.997,2.9632,-1.2202;-1.1328,3.0347,.7654;-1.9952,3.4728,1.277;-.5274,3.8802,.4416;-.3378,2.1865,1.7771;.1491,2.8478,2.5022;-1.0419,1.5742,2.3522;.7196,1.2295,1.1538;1.1171,.5951,1.952;1.9163,1.9503,.4675;2.6579,1.1866,.2068;2.4065,2.6143,1.188;1.5619,2.748,-.8027;2.488,2.9949,-1.3308;1.1242,3.7051,-.5225;.6195,2.0139,-1.7768;.2577,2.7197,-2.5326;1.1964,1.2574,-2.3211;-.1348,-.9227,.0704; Gaussian 09 GINC-G8NODEN6 G1JESUS Title ES64L-G09RevD.01 RB3LYP TZVP Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/TZVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 125.89500319999999 AuxInfo=1/0/N:7,18,4,10,21,15,2,13,1,24/E:(1,2)(3,4,5,6)(7,8)/rA:24nBCHCHHCHHCHHCHCHHCHHCHHF/rB:s1;s2;s2;s4;s4;s4;s7;s7;s7;s10;s10;s1s10;s13;s13;s15;s15;s15;s18;s18;s2s18;s21;s21;s1;/rC:-.0134,.4179,.0399;-.5923,1.2963,-1.1133;-1.1024,.7084,-1.8824;-1.6336,2.2557,-.4667;-2.5018,1.6546,-.1731;-1.997,2.9632,-1.2202;-1.1328,3.0347,.7654;-1.9952,3.4728,1.277;-.5274,3.8802,.4416;-.3378,2.1865,1.7771;.1491,2.8478,2.5022;-1.0419,1.5742,2.3522;.7196,1.2295,1.1538;1.1171,.5951,1.952;1.9163,1.9503,.4675;2.6579,1.1866,.2068;2.4065,2.6143,1.188;1.5619,2.748,-.8027;2.488,2.9949,-1.3308;1.1242,3.7051,-.5225;.6195,2.0139,-1.7768;.2577,2.7197,-2.5326;1.1964,1.2574,-2.3211;-.1348,-.9227,.0704; Title Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 11 12 1 12 1 1 12 1 1 12 1 1 12 1 12 1 1 12 1 1 12 1 1 19 11.0093053 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 18.9984033 3 0 1 0 1 1 0 1 1 0 1 1 0 1 0 1 1 0 1 1 0 1 1 1 -2.7500000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -6.7500000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Structure from the checkpoint file: "/scratch/1244322.1.iqtc04.q/Gau-15196.chk" Berny optimization. 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 1 1 1 2 2 2 4 4 4 7 7 7 10 10 10 13 13 15 15 15 18 18 18 21 21 2 13 24 3 4 21 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 1.561 1.561 1.3465 1.0943 1.5565 1.5567 1.096 1.0956 1.5413 1.0943 1.0892 1.5411 1.0955 1.096 1.5564 1.0943 1.5565 1.096 1.0956 1.5412 1.0943 1.0891 1.5414 1.0956 1.0961 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 13 1 1 1 3 3 4 2 2 2 5 5 6 4 4 4 8 8 9 7 7 7 11 11 12 1 1 1 10 10 14 13 13 13 16 16 17 15 15 15 19 19 20 2 2 2 18 18 22 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 21 21 21 13 24 24 3 4 21 4 21 21 5 6 7 6 7 7 8 9 10 9 10 10 11 12 13 12 13 13 10 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 18 22 23 22 23 23 114.1264 122.9275 122.946 112.9429 106.7393 106.5929 108.1337 108.119 114.4375 107.6526 109.5274 115.2289 105.9961 108.6859 109.3371 108.668 109.5935 114.4712 105.441 108.6582 109.6109 109.3645 108.6959 115.2117 105.9926 109.5215 107.6422 106.6428 112.9291 106.6832 108.1282 114.4703 108.1118 107.604 109.5504 115.2358 106.0186 108.6774 109.342 108.6593 109.5843 114.5137 105.4285 108.6563 109.5964 115.2219 109.5044 107.6508 109.3332 108.7091 106.0111 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 13 13 13 24 24 24 2 2 2 24 24 24 1 1 1 3 3 3 21 21 21 1 1 1 3 3 3 4 4 4 2 2 2 5 5 5 6 6 6 4 4 4 8 8 8 9 9 9 7 7 7 11 11 11 12 12 12 1 1 1 10 10 10 14 14 14 13 13 13 16 16 16 17 17 17 15 15 15 19 19 19 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 2 2 2 2 2 2 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 21 21 21 21 21 21 21 21 21 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 3 4 21 3 4 21 10 14 15 10 14 15 5 6 7 5 6 7 5 6 7 18 22 23 18 22 23 18 22 23 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 1 14 15 1 14 15 1 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 2 22 23 2 22 23 2 22 23 -179.9422 -61.2412 61.4695 0.1126 118.8136 -118.4758 61.3556 179.9796 -61.3905 -118.6992 -0.0752 118.5547 -70.8026 174.3817 50.6375 50.9894 -63.8263 172.4295 171.5378 56.7221 -67.0221 -50.8576 -174.5731 70.6064 -172.5579 63.7266 -51.0939 66.8855 -56.83 -171.6505 -166.0655 79.1904 -44.4118 -45.1862 -159.9303 76.4675 70.09 -44.6541 -168.2563 168.4218 -76.2858 44.5758 -69.9191 45.3732 166.2349 44.829 160.1213 -79.017 -50.9126 -172.6301 66.8135 -174.6758 63.6067 -56.9498 70.5213 -51.1962 -171.7527 -70.7466 174.4255 50.6509 171.5504 56.7225 -67.0521 50.9848 -63.8431 172.3824 -165.9936 79.2868 -44.3202 -45.179 -159.8986 76.4945 70.122 -44.5976 -168.2045 44.4462 168.2519 -76.4435 166.1213 -70.073 45.2316 -79.1543 44.6515 159.9561 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00191 0.00198 0.00260 0.00537 0.00722 0.01662 0.02042 0.02081 0.02624 0.03309 0.03378 0.03694 0.03810 0.03818 0.03864 0.03911 0.04043 0.04117 0.04620 0.04648 0.04745 0.05029 0.05993 0.06046 0.06623 0.07041 0.07333 0.07563 0.07586 0.07601 0.07973 0.08658 0.09121 0.09170 0.10227 0.10729 0.13749 0.15531 0.16137 0.18972 0.19481 0.21033 0.21675 0.22553 0.23137 0.23981 0.24850 0.24956 0.25843 0.26060 0.28633 0.31845 0.31887 0.31957 0.31978 0.32524 0.32526 0.32567 0.32660 0.32800 0.32936 0.32967 0.33386 0.33821 0.34852 0.39686 Angle between quadratic step and forces= 70.20 degrees. 1 2 0.00011668 0.00000001 0.00000001 0.00000000 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 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 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 2.94980 2.94995 2.54450 2.06785 2.94143 2.94181 2.07123 2.07046 2.91262 2.06796 2.05821 2.91225 2.07027 2.07123 2.94122 2.06786 2.94134 2.07108 2.07039 2.91239 2.06788 2.05818 2.91274 2.07039 2.07133 1.99188 2.14549 2.14581 1.97122 1.86295 1.86040 1.88729 1.88703 1.99731 1.87889 1.91161 2.01112 1.84998 1.89693 1.90829 1.89661 1.91277 1.99790 1.84029 1.89644 1.91307 1.90877 1.89710 2.01082 1.84992 1.91151 1.87871 1.86127 1.97098 1.86197 1.88719 1.99788 1.88691 1.87804 1.91202 2.01124 1.85037 1.89678 1.90838 1.89646 1.91261 1.99864 1.84007 1.89641 1.91282 2.01100 1.91121 1.87886 1.90822 1.89733 1.85024 -3.14058 -1.06886 1.07284 0.00196 2.07369 -2.06779 1.07086 3.14124 -1.07147 -2.07169 -0.00131 2.06917 -1.23574 3.04354 0.88379 0.88993 -1.11398 3.00946 2.99390 0.98999 -1.16976 -0.88763 -3.04688 1.23231 -3.01170 1.11224 -0.89176 1.16737 -0.99187 -2.99587 -2.89839 1.38213 -0.77513 -0.78865 -2.79131 1.33461 1.22330 -0.77936 -2.93663 2.93952 -1.33144 0.77799 -1.22032 0.79191 2.90135 0.78241 2.79464 -1.37911 -0.88859 -3.01296 1.16611 -3.04867 1.11015 -0.99396 1.23083 -0.89354 -2.99765 -1.23476 3.04430 0.88403 2.99412 0.98999 -1.17028 0.88985 -1.11427 3.00864 -2.89714 1.38381 -0.77353 -0.78852 -2.79076 1.33508 1.22386 -0.77837 -2.93572 0.77573 2.93655 -1.33419 2.89936 -1.22300 0.78944 -1.38150 0.77932 2.79176 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00008 -0.00008 0.00001 -0.00002 -0.00007 0.00002 0.00001 -0.00003 -0.00002 0.00001 -0.00004 -0.00002 0.00004 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00004 0.00006 -0.00005 0.00004 -0.00003 -0.00005 -0.00008 0.00002 0.00002 0.00005 0.00005 -0.00001 0.00001 0.00003 -0.00004 0.00000 0.00000 0.00003 0.00003 0.00000 0.00001 -0.00003 -0.00004 0.00016 0.00002 -0.00014 0.00002 -0.00002 -0.00004 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00004 0.00002 -0.00002 -0.00001 -0.00003 0.00014 0.00007 0.00004 0.00017 0.00009 0.00007 -0.00016 -0.00002 -0.00014 -0.00018 -0.00004 -0.00017 0.00007 0.00012 0.00010 0.00004 0.00009 0.00008 0.00004 0.00009 0.00007 0.00015 0.00014 0.00014 0.00006 0.00006 0.00006 0.00012 0.00011 0.00011 -0.00007 -0.00003 -0.00006 -0.00009 -0.00005 -0.00008 -0.00002 0.00003 0.00000 -0.00016 -0.00012 -0.00016 -0.00016 -0.00011 -0.00015 -0.00020 -0.00015 -0.00019 0.00022 0.00009 0.00014 0.00020 0.00007 0.00011 0.00023 0.00010 0.00014 0.00017 0.00020 0.00020 0.00009 0.00011 0.00011 0.00010 0.00012 0.00012 -0.00010 -0.00011 -0.00010 -0.00008 -0.00009 -0.00008 -0.00009 -0.00010 -0.00009 -0.00012 -0.00009 -0.00014 -0.00013 -0.00009 -0.00014 -0.00012 -0.00008 -0.00013 0.00000 0.00000 -0.00003 -0.00001 0.00008 -0.00008 0.00001 -0.00002 -0.00007 0.00002 0.00001 -0.00003 -0.00002 0.00001 -0.00004 -0.00002 0.00004 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00004 0.00006 -0.00005 0.00004 -0.00003 -0.00005 -0.00008 0.00002 0.00002 0.00005 0.00005 -0.00001 0.00001 0.00003 -0.00004 0.00000 0.00000 0.00003 0.00003 0.00000 0.00001 -0.00003 -0.00004 0.00016 0.00002 -0.00014 0.00002 -0.00002 -0.00004 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00004 0.00002 -0.00002 -0.00001 -0.00003 0.00014 0.00007 0.00004 0.00017 0.00009 0.00007 -0.00016 -0.00002 -0.00014 -0.00018 -0.00004 -0.00017 0.00007 0.00012 0.00010 0.00004 0.00009 0.00008 0.00004 0.00009 0.00007 0.00015 0.00014 0.00014 0.00006 0.00006 0.00006 0.00012 0.00011 0.00011 -0.00007 -0.00003 -0.00006 -0.00009 -0.00005 -0.00008 -0.00002 0.00003 0.00000 -0.00016 -0.00012 -0.00016 -0.00016 -0.00011 -0.00015 -0.00020 -0.00015 -0.00019 0.00022 0.00009 0.00014 0.00020 0.00007 0.00011 0.00023 0.00010 0.00014 0.00017 0.00020 0.00020 0.00009 0.00011 0.00011 0.00010 0.00012 0.00012 -0.00010 -0.00011 -0.00010 -0.00008 -0.00009 -0.00008 -0.00009 -0.00010 -0.00009 -0.00012 -0.00009 -0.00014 -0.00013 -0.00009 -0.00014 -0.00012 -0.00008 -0.00013 2.94980 2.94994 2.54447 2.06784 2.94150 2.94173 2.07124 2.07045 2.91255 2.06798 2.05822 2.91222 2.07025 2.07124 2.94118 2.06784 2.94138 2.07110 2.07039 2.91237 2.06788 2.05818 2.91275 2.07039 2.07135 1.99187 2.14550 2.14581 1.97125 1.86291 1.86046 1.88724 1.88707 1.99728 1.87884 1.91153 2.01114 1.85000 1.89697 1.90834 1.89661 1.91277 1.99793 1.84026 1.89645 1.91307 1.90881 1.89713 2.01082 1.84993 1.91148 1.87867 1.86142 1.97101 1.86183 1.88721 1.99786 1.88687 1.87805 1.91201 2.01126 1.85036 1.89679 1.90838 1.89646 1.91260 1.99864 1.84009 1.89641 1.91281 2.01099 1.91126 1.87888 1.90821 1.89732 1.85021 -3.14044 -1.06879 1.07289 0.00213 2.07378 -2.06772 1.07070 3.14122 -1.07161 -2.07188 -0.00136 2.06900 -1.23567 3.04365 0.88389 0.88998 -1.11389 3.00954 2.99394 0.99008 -1.16968 -0.88749 -3.04673 1.23246 -3.01164 1.11230 -0.89170 1.16749 -0.99176 -2.99575 -2.89846 1.38211 -0.77519 -0.78874 -2.79136 1.33453 1.22328 -0.77933 -2.93663 2.93935 -1.33156 0.77784 -1.22047 0.79180 2.90120 0.78222 2.79449 -1.37930 -0.88837 -3.01287 1.16625 -3.04847 1.11021 -0.99385 1.23105 -0.89345 -2.99751 -1.23459 3.04449 0.88422 2.99421 0.99010 -1.17017 0.88995 -1.11415 3.00876 -2.89723 1.38371 -0.77363 -0.78860 -2.79084 1.33500 1.22377 -0.77848 -2.93582 0.77561 2.93646 -1.33433 2.89923 -1.22310 0.78930 -1.38162 0.77924 2.79163 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.000393 0.000117 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.516517e-09 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 1 1 1 2 2 2 4 4 4 7 7 7 10 10 10 13 13 15 15 15 18 18 18 21 21 2 13 24 3 4 21 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 1.561 1.561 1.3465 1.0943 1.5565 1.5567 1.096 1.0956 1.5413 1.0943 1.0892 1.5411 1.0955 1.096 1.5564 1.0943 1.5565 1.096 1.0956 1.5412 1.0943 1.0891 1.5414 1.0956 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 13 1 1 1 3 3 4 2 2 2 5 5 6 4 4 4 8 8 9 7 7 7 11 11 12 1 1 1 10 10 14 13 13 13 16 16 17 15 15 15 19 19 20 2 2 2 18 18 22 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 21 21 21 13 24 24 3 4 21 4 21 21 5 6 7 6 7 7 8 9 10 9 10 10 11 12 13 12 13 13 10 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 18 22 23 22 23 23 114.1264 122.9275 122.946 112.9429 106.7393 106.5929 108.1337 108.119 114.4375 107.6526 109.5274 115.2289 105.9961 108.6859 109.3371 108.668 109.5935 114.4712 105.441 108.6582 109.6109 109.3645 108.6959 115.2117 105.9926 109.5215 107.6422 106.6428 112.9291 106.6832 108.1282 114.4703 108.1118 107.604 109.5504 115.2358 106.0186 108.6774 109.342 108.6593 109.5843 114.5137 105.4285 108.6563 109.5964 115.2219 109.5044 107.6508 109.3332 108.7091 106.0111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 24 24 24 2 2 2 24 24 24 1 1 1 3 3 3 21 21 21 1 1 1 3 3 3 4 4 4 2 2 2 5 5 5 6 6 6 4 4 4 8 8 8 9 9 9 7 7 7 11 11 11 12 12 12 1 1 1 10 10 10 14 14 14 13 13 13 16 16 16 17 17 17 15 15 15 19 19 19 20 20 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 2 2 2 2 2 2 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 21 21 21 21 21 21 21 21 21 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 3 4 21 3 4 21 10 14 15 10 14 15 5 6 7 5 6 7 5 6 7 18 22 23 18 22 23 18 22 23 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 1 14 15 1 14 15 1 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 2 22 23 2 22 23 2 22 -179.9422 -61.2412 61.4695 0.1126 118.8136 -118.4758 61.3556 179.9796 -61.3905 -118.6992 -0.0752 118.5547 -70.8026 174.3817 50.6375 50.9894 -63.8263 172.4295 171.5378 56.7221 -67.0221 -50.8576 -174.5731 70.6064 -172.5579 63.7266 -51.0939 66.8855 -56.83 -171.6505 -166.0655 79.1904 -44.4118 -45.1862 -159.9303 76.4675 70.09 -44.6541 -168.2563 168.4218 -76.2858 44.5758 -69.9191 45.3732 166.2349 44.829 160.1213 -79.017 -50.9126 -172.6301 66.8135 -174.6758 63.6067 -56.9498 70.5213 -51.1962 -171.7527 -70.7466 174.4255 50.6509 171.5504 56.7225 -67.0521 50.9848 -63.8431 172.3824 -165.9936 79.2868 -44.3202 -45.179 -159.8986 76.4945 70.122 -44.5976 -168.2045 44.4462 168.2519 -76.4435 166.1213 -70.073 45.2316 -79.1543 44.6515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0231510631 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 0.000000 1.560969 0.000000 2.228388 1.094260 0.000000 2.501804 1.556536 2.163432 0.000000 2.786960 2.158431 2.403227 1.096048 0.000000 3.464273 2.182504 2.514575 1.095642 1.750317 0.000000 2.937135 2.616013 3.524655 1.541290 2.158553 2.166645 0.000000 3.845849 3.524096 4.291998 2.157047 2.380186 2.548681 1.094316 0.000000 3.523171 3.016352 3.973912 2.165115 3.037984 2.400475 1.089156 1.737370 0.000000 2.500208 3.035091 4.020140 2.591989 2.961243 3.512820 1.541097 2.156750 2.165167 0.000000 3.463169 4.003574 5.036675 3.513247 3.950735 4.298278 2.166750 2.547525 2.401923 1.095538 0.000000 2.782366 3.505597 4.322644 2.959838 2.918023 3.950114 2.158511 2.381055 3.038491 1.096046 1.750192 0.000000 1.561044 2.620214 3.579141 3.035887 3.509854 4.002715 2.615506 3.523888 3.014641 1.556425 2.182253 2.158194 0.000000 2.228288 3.579024 4.431860 4.021601 4.328350 5.036639 3.524367 4.292173 3.971980 2.163265 2.512785 2.404138 1.094264 0.000000 2.500916 3.036330 4.022022 3.683378 4.474064 4.380403 3.249850 4.274723 3.113905 2.617645 2.840481 3.527686 1.556488 2.163106 0.000000 2.784681 3.509742 4.328216 4.473603 5.194799 5.182739 4.254019 5.293723 4.178061 3.527041 3.784440 4.294344 2.157690 2.401995 1.095966 0.000000 3.463799 4.003180 5.037064 4.380466 5.183126 5.031064 3.589129 4.485521 3.281281 2.839267 2.622441 3.785318 2.182729 2.514637 1.095601 1.750478 0.000000 2.936100 2.616137 3.524780 3.250588 4.255077 3.589783 3.130927 4.183788 2.682429 3.252685 3.595593 4.255722 2.615973 3.524337 1.541172 2.158279 2.166574 0.000000 3.843990 3.524217 4.292179 4.275529 5.294762 4.486460 4.183993 5.208507 3.608009 4.277628 4.492633 5.295570 3.523794 4.291258 2.156800 2.379702 2.548699 1.094275 0.000000 3.523605 3.016177 3.973291 3.115923 4.180214 3.283118 2.683672 3.608733 1.920364 3.119600 3.291553 4.182879 3.016988 3.974279 2.164884 3.037584 2.399966 1.089142 1.737182 0.000000 2.499588 1.556739 2.163417 2.617466 3.527541 2.838540 3.251955 4.276820 3.117657 3.684632 4.384761 4.472365 3.035419 4.020435 2.592724 2.962092 3.513330 1.541354 2.156920 2.165199 0.000000 3.462562 2.182359 2.513510 2.839028 3.783709 2.620208 3.592966 4.489574 3.287737 4.383225 5.037580 5.182887 4.002976 5.036223 3.513288 3.951666 4.297796 2.166622 2.548352 2.400483 1.095603 0.000000 2.782581 2.158622 2.403815 3.527647 4.295200 3.784180 4.255657 5.295433 4.181321 4.473580 5.185617 5.191386 3.507653 4.324845 2.962204 2.920879 3.952143 2.158947 2.380691 3.038364 1.096100 1.750499 0.000000 1.346491 2.556302 2.722207 3.554883 3.507850 4.498243 4.140061 4.923224 4.833207 3.552679 4.495694 3.502044 2.556592 2.722390 3.552309 3.502431 4.496415 4.137047 4.918307 4.832521 3.550299 4.494075 3.499177 0.000000 1.4819646 1.3493364 1.2708339 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. NBasis= 274 RedAO= T EigKep= 8.19D-05 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 282 282 282 282 282 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -438.229385722645 -438.229385723 1 4.359235629111e+02 -2.140697918924e+03 7.070307103054e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=721560044. IVT= 263974 IEndB= 263974 NGot= 1966080000 MDV= 1256094377 LenX= 1256094377 LenY= 1256013280 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2099, EpsInf= 2.0232) 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-07 RMS, and 1.0D-06 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= 1966079482 using IRadAn= 1. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=721306074. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.20D-12 1.33D-08 XBig12= 6.63D+01 2.08D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.20D-12 1.33D-08 XBig12= 4.59D+00 4.10D-01. 72 vectors produced by pass 2 Test12= 1.20D-12 1.33D-08 XBig12= 5.60D-02 2.68D-02. 72 vectors produced by pass 3 Test12= 1.20D-12 1.33D-08 XBig12= 1.79D-04 1.81D-03. 71 vectors produced by pass 4 Test12= 1.20D-12 1.33D-08 XBig12= 2.17D-07 8.30D-05. 15 vectors produced by pass 5 Test12= 1.20D-12 1.33D-08 XBig12= 2.52D-10 2.48D-06. 3 vectors produced by pass 6 Test12= 1.20D-12 1.33D-08 XBig12= 2.94D-13 8.74D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 377 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.087 -0.628 109.840 -0.312 0.171 115.811 137.952 0.201 140.349 -1.220 0.020 136.573 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT5896.800S Sat Jan 20 12:17:44 2018 -10.16055 -10.16054 -10.14753 -10.14751 -6.77287 -1.19843 -0.82840 -0.77016 -0.75863 -0.68507 -0.67169 -0.57919 -0.57501 -0.55646 -0.52107 -0.48796 -0.46527 -0.45199 -0.45036 -0.43016 -0.41869 -0.41802 -0.40894 -0.38926 -0.35960 -0.35581 -0.34430 -0.33722 -0.33135 -0.32611 -0.29327 -0.29264 -0.25907 -0.00261 0.02667 0.05301 0.05856 0.06979 0.07361 0.08341 0.09362 0.09498 0.09556 0.11605 0.12833 0.13014 0.13918 0.14248 0.15042 0.16692 0.17441 0.18506 0.19321 0.19981 0.20648 0.22713 0.22735 0.23919 0.24166 0.24290 0.24972 0.25528 0.25982 0.27396 0.28718 0.28850 0.29602 0.30892 0.32125 0.35915 0.36828 0.38325 0.40912 0.40953 0.41304 0.41489 0.41854 0.41956 0.42136 0.43017 0.43607 0.43825 0.45915 0.45933 0.46502 0.47133 0.47157 0.47392 0.47645 0.47896 0.48115 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