Gaussian 16 GINC-G4NODES4 G1FRANK TitleCard Required ES64L-G16RevA.03 17-Sep-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 15 15 (5D, 7F) TZVP RB3LYP TZVP FOpt #p opt freq b3lyp/tzvp scrf=(smd,solvent=1,4-dioxane) nosymm pop=full cphf=conver=7 empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 64.0422 0 1 AuxInfo=1/0/N:1;2;6;10;14;3;4;5;7;8;9;11;12;13;15/rA:15nC0C0H0H0H0C0H0H0H0C0H0H0H0O0H0/rB:;;;;;;;;;;;;;;/rC:-.6144,.382,0;.0072,1.0966,1.2813;-.2552,2.1698,1.2834;-.397,.643,2.1998;1.1064,1.0149,1.3074;-.0861,-1.1196,.0001;-.4576,-1.6474,.892;-.4575,-1.6475,-.8917;1.0143,-1.1641,.0001;.0073,1.0965,-1.2813;-.3969,.6428,-2.1998;-.2551,2.1697,-1.2835;1.1065,1.0148,-1.3074;-2.0405,.3196,0;-2.4221,1.2005,0; g16 /aplic/Gaussian/g16a03_iqtc06/g16/l1.exe "/scratch/2147327.1.iqtc06.q/Gau-74976.inp" -scrdir="/scratch/2147327.1.iqtc06.q/" chk=HOtBu.chk mem=16GB nprocshared=8 #p opt freq b3lyp/tzvp scrf=(smd,solvent=1,4-dioxane) nosymm pop=full 1/18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=19,7=101,11=2,25=1,27=11,30=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=3,28=1,87=11/1 7/30=1,87=11/1,2,3,16 1/18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=19,7=101,11=2,25=1,27=11,30=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 1/18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,87=11/1 99/9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 12 12 1 1 1 12 1 1 1 12 1 1 1 16 1 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 0 0 1 1 1 0 1 1 1 0 1 1 1 0 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 (Enter /aplic/Gaussian/g16a03_iqtc06/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 1 2 2 2 6 6 6 10 10 10 14 2 6 10 14 3 4 5 7 8 9 11 12 13 15 1.5934 1.5918 1.5934 1.4275 1.1048 1.1013 1.1026 1.1009 1.1009 1.1012 1.1013 1.1048 1.1026 0.96 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 6 6 10 1 1 1 3 3 4 1 1 1 7 7 8 1 1 1 11 11 12 1 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 10 10 10 10 10 10 14 6 10 14 10 14 14 3 4 5 4 5 5 7 8 9 8 9 9 11 12 13 12 13 13 15 107.0723 107.0561 114.1651 107.0726 106.8792 114.1644 110.1522 110.0418 112.0074 108.1462 107.9841 108.3997 109.8931 109.893 111.6974 108.2169 108.5287 108.5287 110.0417 110.1523 112.0074 108.146 108.3998 107.9841 110.9169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 10 10 10 14 14 14 2 2 2 10 10 10 14 14 14 2 2 2 6 6 6 14 14 14 2 6 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 3 4 5 3 4 5 3 4 5 7 8 9 7 8 9 7 8 9 11 12 13 11 12 13 11 12 13 15 15 15 175.0054 -65.8503 54.8028 60.4567 179.601 -59.7459 -66.9142 52.2301 172.8832 63.2419 -177.7791 -57.2687 177.7795 -63.2415 57.269 -59.4897 59.4894 179.9998 -179.6011 -60.457 59.7458 65.8503 -175.0056 -54.8028 -52.2298 66.9143 -172.8829 61.8062 179.9968 -61.8127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 15 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= 155 RedAO= T EigKep= 3.55D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Berny optimization. local minimum Step number 6 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.00275 0.01328 0.04004 0.05432 0.05439 0.05468 0.05497 0.05510 0.05561 0.06527 0.06733 0.14532 0.15307 0.16000 0.16000 0.16000 0.16000 0.16002 0.16019 0.16074 0.16195 0.16604 0.17024 0.21303 0.24268 0.29282 0.32782 0.33158 0.33399 0.33405 0.33543 0.33555 0.33585 0.33616 0.33652 0.35479 0.55671 -3.99313077e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 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 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 2.89213 2.88051 2.89213 2.73319 2.06769 2.06297 2.06476 2.06290 2.06290 2.06311 2.06297 2.06769 2.06476 1.82390 1.93579 1.93327 1.91135 1.93579 1.83361 1.91135 1.93313 1.92611 1.94063 1.88782 1.88037 1.89413 1.92649 1.92648 1.93267 1.88900 1.89407 1.89407 1.92611 1.93313 1.94063 1.88782 1.89413 1.88037 1.88520 -3.10487 -1.01479 1.08809 1.02086 3.11094 -1.06937 -1.08905 1.00103 3.10391 1.01982 3.10735 -1.07801 -3.10735 -1.01982 1.07800 -1.04376 1.04376 3.14159 -3.11094 -1.02086 1.06936 1.01478 3.10486 -1.08810 -1.00104 1.08904 -3.10392 1.06156 3.14158 -1.06159 -0.00003 0.00003 -0.00003 -0.00004 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -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 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00022 -0.00002 0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00000 -0.00006 0.00008 0.00007 -0.00006 -0.00011 0.00007 -0.00004 0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00004 -0.00004 -0.00005 0.00004 0.00005 0.00005 0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00021 -0.00023 -0.00020 -0.00016 -0.00018 -0.00015 -0.00034 -0.00036 -0.00033 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00018 0.00016 0.00015 0.00023 0.00021 0.00020 0.00036 0.00034 0.00033 0.00010 0.00000 -0.00009 -0.00006 0.00032 -0.00006 -0.00010 0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00011 -0.00018 -0.00008 0.00011 0.00012 -0.00008 0.00007 -0.00008 -0.00015 0.00003 0.00007 0.00006 0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00001 -0.00008 0.00007 -0.00015 0.00003 0.00006 0.00007 -0.00008 -0.00009 -0.00006 -0.00013 -0.00019 -0.00015 -0.00023 0.00007 0.00011 0.00003 0.00005 0.00003 0.00004 -0.00003 -0.00005 -0.00004 0.00001 -0.00001 0.00000 0.00015 0.00019 0.00023 0.00006 0.00009 0.00013 -0.00010 -0.00007 -0.00003 -0.00016 0.00000 0.00016 -0.00008 0.00011 -0.00008 -0.00009 -0.00003 -0.00003 -0.00000 -0.00002 -0.00002 -0.00004 -0.00003 -0.00003 -0.00000 0.00001 0.00005 -0.00010 -0.00001 0.00005 0.00001 -0.00001 0.00003 -0.00005 -0.00014 0.00002 0.00009 0.00007 -0.00002 -0.00002 -0.00007 0.00001 0.00006 0.00006 -0.00004 0.00003 -0.00014 0.00002 0.00007 0.00008 -0.00010 -0.00030 -0.00029 -0.00033 -0.00034 -0.00033 -0.00037 -0.00027 -0.00026 -0.00030 0.00003 0.00002 0.00002 -0.00002 -0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00033 0.00034 0.00037 0.00029 0.00030 0.00033 0.00026 0.00027 0.00030 -0.00006 0.00000 0.00007 2.89205 2.88061 2.89205 2.73310 2.06766 2.06295 2.06475 2.06288 2.06288 2.06307 2.06295 2.06766 2.06475 1.82390 1.93585 1.93318 1.91134 1.93585 1.83362 1.91134 1.93316 1.92607 1.94049 1.88784 1.88045 1.89420 1.92646 1.92646 1.93259 1.88901 1.89412 1.89412 1.92607 1.93316 1.94049 1.88784 1.89420 1.88045 1.88510 -3.10517 -1.01508 1.08776 1.02052 3.11061 -1.06974 -1.08931 1.00078 3.10361 1.01985 3.10736 -1.07798 -3.10737 -1.01986 1.07798 -1.04376 1.04375 3.14159 -3.11061 -1.02052 1.06974 1.01508 3.10516 -1.08776 -1.00078 1.08931 -3.10362 1.06150 3.14158 -1.06152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000011 0.000512 0.000186 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.995510e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 1 2 2 2 6 6 6 10 10 10 14 2 6 10 14 3 4 5 7 8 9 11 12 13 15 1.5305 1.5243 1.5305 1.4463 1.0942 1.0917 1.0926 1.0916 1.0916 1.0918 1.0917 1.0942 1.0926 0.9652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 6 6 10 1 1 1 3 3 4 1 1 1 7 7 8 1 1 1 11 11 12 1 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 10 10 10 10 10 10 14 6 10 14 10 14 14 3 4 5 4 5 5 7 8 9 8 9 9 11 12 13 12 13 13 15 110.9128 110.7683 109.5124 110.9128 105.0584 109.5123 110.7605 110.3582 111.1898 108.164 107.7371 108.5259 110.3795 110.3794 110.7336 108.2316 108.5221 108.5221 110.3582 110.7604 111.1898 108.164 108.5259 107.7371 108.0141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 10 10 10 14 14 14 2 2 2 10 10 10 14 14 14 2 2 2 6 6 6 14 14 14 2 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 14 14 3 4 5 3 4 5 3 4 5 7 8 9 7 8 9 7 8 9 11 12 13 11 12 13 11 12 13 15 15 -177.8958 -58.143 62.343 58.4908 178.2436 -61.2703 -62.3978 57.3549 177.841 58.4315 178.0379 -61.7653 -178.038 -58.4317 61.7651 -59.8033 59.8031 179.9999 -178.2439 -58.4912 61.27 58.1427 177.8955 -62.3434 -57.3552 62.3975 -177.8413 60.8228 179.9992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0103848209 PCM 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 64.0422 AuxInfo=1/0/N:1;2;6;10;14;3;4;5;7;8;9;11;12;13;15/rA:15nC0C0H0H0H0C0H0H0H0C0H0H0H0O0H0/rB:;;;;;;;;;;;;;;/rC:-.6144,.382,0;.0072,1.0966,1.2813;-.2552,2.1698,1.2834;-.397,.643,2.1998;1.1065,1.0149,1.3074;-.0861,-1.1196,.0001;-.4576,-1.6474,.892;-.4575,-1.6475,-.8917;1.0143,-1.1641,.0001;.0073,1.0965,-1.2813;-.3969,.6428,-2.1998;-.2551,2.1697,-1.2835;1.1065,1.0148,-1.3074;-2.0405,.3196,0;-2.4221,1.2005,0; 0.000000 1.593395 0.000000 2.229893 1.104792 0.000000 2.225846 1.101257 1.786385 0.000000 2.251944 1.102577 1.785619 1.787448 0.000000 1.591809 2.561644 3.534926 2.835861 2.772610 0.000000 2.222237 2.810186 3.842528 2.638145 3.115489 1.100877 0.000000 2.222236 3.531026 4.398118 3.848026 3.790821 1.100877 1.783702 0.000000 2.245609 2.786828 3.791164 3.177371 2.542717 1.101246 1.787508 1.787507 0.000000 1.593396 2.562651 2.792563 3.533737 2.813641 2.561648 3.531030 2.810187 2.786836 0.000000 2.225845 3.533736 3.805786 4.399557 3.833936 2.835865 3.848028 2.638146 3.177380 1.101257 0.000000 2.229894 2.792567 2.566816 3.805790 3.146465 3.534929 4.398121 3.842528 3.791171 1.104791 1.786382 0.000000 2.251945 2.813641 3.146459 3.833937 2.614831 2.772616 3.790829 3.115490 2.542727 1.102577 1.787448 1.785619 0.000000 1.427501 2.537506 2.873668 2.764947 3.477987 2.427173 2.677750 2.677747 3.396030 2.537497 2.764931 2.873659 3.477981 0.000000 1.984405 2.748515 2.698590 3.041555 3.767591 3.292409 3.572873 3.572895 4.171319 2.748550 3.041609 2.698625 3.767617 0.960000 0.000000 4.4461933 4.3762517 4.3243659 -1.02330 -0.77315 -0.67935 -0.67883 -0.57789 -0.48440 -0.44241 -0.43753 -0.40800 -0.39284 -0.38292 -0.36377 -0.35912 -0.34531 -0.30905 -0.27364 0.02300 0.06720 0.08279 0.09003 0.09241 0.10857 0.10908 0.12322 0.15423 0.15630 0.16580 0.16714 0.16969 0.18797 0.22307 0.23252 0.25920 0.26877 0.27948 0.30917 0.31645 0.33833 0.37274 0.37944 0.38098 0.39462 0.42665 0.44960 0.45165 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0.0020 5.0823 -0.0015 0.0015 -0.0012 -66.4041 -78.4218 -83.1241 -0.0003 0.0007 6.4233 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 64.0422 AuxInfo=1/0/N:1;2;6;10;14;3;4;5;7;8;9;11;12;13;15/rA:15nC0C0H0H0H0C0H0H0H0C0H0H0H0O0H0/rB:;;;;;;;;;;;;;;/rC:-.5111,.3665,0;-.009,1.0763,1.2595;-.3397,2.1192,1.2749;-.3962,.5833,2.1533;1.0826,1.0725,1.3064;-.0962,-1.1003,.0001;-.488,-1.6061,.8846;-.488,-1.6062,-.8843;.9915,-1.1942,.0001;-.0089,1.0762,-1.2595;-.3962,.5831,-2.1532;-.3397,2.1191,-1.275;1.0827,1.0724,-1.3064;-1.9573,.3479,0;-2.2675,1.2619,0; 0.000000 1.530451 0.000000 2.174085 1.094174 0.000000 2.167145 1.091679 1.770230 0.000000 2.178295 1.092621 1.766202 1.773009 0.000000 1.524299 2.516185 3.471206 2.749607 2.795888 0.000000 2.161964 2.750520 3.748627 2.532063 3.133663 1.091641 0.000000 2.161964 3.467179 4.308450 3.745534 3.800205 1.091641 1.768902 0.000000 2.166497 2.782545 3.791584 3.117920 2.617817 1.091752 1.772232 1.772231 0.000000 1.530451 2.519059 2.760542 3.469864 2.788459 2.516184 3.467179 2.750520 2.782542 0.000000 2.167145 3.469864 3.756964 4.306447 3.794106 2.749604 3.745532 2.532060 3.117913 1.091679 0.000000 2.174085 2.760544 2.549913 3.756964 3.127584 3.471206 4.308450 3.748625 3.791583 1.094174 1.770230 0.000000 2.178295 2.788457 3.127576 3.794105 2.612752 2.795890 3.800206 3.133668 2.617817 1.092622 1.773010 1.766202 0.000000 1.446343 2.431643 2.716518 2.669967 3.387162 2.358167 2.599908 2.599905 3.327731 2.431643 2.669969 2.716514 3.387161 0.000000 1.971510 2.592683 2.465179 2.932372 3.600862 3.208485 3.489202 3.489206 4.080923 2.592695 2.932395 2.465189 3.600871 0.965164 0.000000 4.6917784 4.6628144 4.5085311 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 160 160 160 160 160 MxSgAt= 15 MxSgA2= 15. 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= 155 RedAO= T EigKep= 2.84D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 160 160 160 160 160 MxSgAt= 15 MxSgA2= 15. 1 3.76229668e-01 5.68964845e-01 1.77267382e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 6 6 1 1 1 6 1 1 1 6 1 1 1 8 1 0.051217514 -0.008649170 0.000000657 -0.017517406 -0.003453649 -0.010026459 0.001401170 -0.006291217 0.000426840 0.001919634 0.002023631 -0.004873090 -0.008054715 -0.000665242 -0.003265975 -0.014554117 0.014574825 -0.000001392 0.001566601 0.002890809 -0.004541096 0.001566449 0.002891057 0.004540903 -0.007378742 0.003336760 -0.000000304 -0.017516548 -0.003453852 0.010026224 0.001919605 0.002023950 0.004872992 0.001401033 -0.006290760 -0.000425820 -0.008054730 -0.000664916 0.003265677 0.009816875 -0.004806339 0.000001018 0.002267375 0.006534113 -0.000000174 0.051217514 0.010061050 (Enter /aplic/Gaussian/g16a03_iqtc06/g16/l716.exe) Closed 1 1 1 -233.781759581937 -233.781760385620 -0.000000803683 -233.781760393265 -0.000000007645 -233.781760395047 -0.000000001782 -233.781760395280 -0.000000000233 -233.781760395289 -0.000000000009 -233.781760395293 -0.000000000004 -233.781760395 7 2.325459940933e+02 -9.427701957637e+02 2.773065404381e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147429731 LenY= 2147403690 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /aplic/Gaussian/g16a03_iqtc06/g16/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 O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -19.115992 -10.226364 -10.156696 -10.156688 -10.152890 -1.015004 -0.788371 -0.689722 -0.689497 -0.568143 -0.488469 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AuxInfo=1/0/N:1;2;6;10;14;3;4;5;7;8;9;11;12;13;15/rA:15nC0C0H0H0H0C0H0H0H0C0H0H0H0O0H0/rB:;;;;;;;;;;;;;;/rC:-.5111,.3665,0;-.009,1.0763,1.2595;-.3397,2.1192,1.2749;-.3962,.5833,2.1533;1.0826,1.0725,1.3064;-.0962,-1.1003,.0001;-.488,-1.6061,.8846;-.488,-1.6062,-.8843;.9915,-1.1942,.0001;-.0089,1.0762,-1.2595;-.3962,.5831,-2.1532;-.3397,2.1191,-1.275;1.0827,1.0724,-1.3064;-1.9573,.3479,0;-2.2675,1.2619,0; Gaussian 16 GINC-G4NODES4 G1FRANK Title Card Required ES64L-G16RevA.03 RB3LYP TZVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/TZVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 64.0422 AuxInfo=1/0/N:1;2;6;10;14;3;4;5;7;8;9;11;12;13;15/rA:15nC0C0H0H0H0C0H0H0H0C0H0H0H0O0H0/rB:;;;;;;;;;;;;;;/rC:-.5111,.3665,0;-.009,1.0763,1.2595;-.3397,2.1192,1.2749;-.3962,.5833,2.1533;1.0826,1.0725,1.3064;-.0962,-1.1003,.0001;-.488,-1.6061,.8846;-.488,-1.6062,-.8843;.9915,-1.1942,.0001;-.0089,1.0762,-1.2595;-.3962,.5831,-2.1532;-.3397,2.1191,-1.275;1.0827,1.0724,-1.3064;-1.9573,.3479,0;-2.2675,1.2619,0; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 12 12 1 1 1 12 1 1 1 12 1 1 1 16 1 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /aplic/Gaussian/g16a03_iqtc06/g16/l101.exe) Structure from the checkpoint file: "HOtBu.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 1 2 2 2 6 6 6 10 10 10 14 2 6 10 14 3 4 5 7 8 9 11 12 13 15 1.5305 1.5243 1.5305 1.4463 1.0942 1.0917 1.0926 1.0916 1.0916 1.0918 1.0917 1.0942 1.0926 0.9652 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 2 2 2 6 6 10 1 1 1 3 3 4 1 1 1 7 7 8 1 1 1 11 11 12 1 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 10 10 10 10 10 10 14 6 10 14 10 14 14 3 4 5 4 5 5 7 8 9 8 9 9 11 12 13 12 13 13 15 110.9128 110.7683 109.5124 110.9128 105.0584 109.5123 110.7605 110.3582 111.1898 108.164 107.7371 108.5259 110.3795 110.3794 110.7336 108.2316 108.5221 108.5221 110.3582 110.7604 111.1898 108.164 108.5259 107.7371 108.0141 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 6 6 6 10 10 10 14 14 14 2 2 2 10 10 10 14 14 14 2 2 2 6 6 6 14 14 14 2 6 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 3 4 5 3 4 5 3 4 5 7 8 9 7 8 9 7 8 9 11 12 13 11 12 13 11 12 13 15 15 15 -177.8958 -58.143 62.343 58.4908 178.2436 -61.2703 -62.3978 57.3549 177.841 58.4315 178.0379 -61.7653 -178.038 -58.4317 61.7651 -59.8033 59.8031 179.9999 -178.2439 -58.4912 61.27 58.1427 177.8955 -62.3434 -57.3552 62.3975 -177.8413 60.8228 179.9992 -60.8245 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 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. 0.00211 0.00310 0.00377 0.00381 0.04205 0.04439 0.04478 0.04481 0.04626 0.04631 0.04631 0.06579 0.06722 0.12133 0.12202 0.12566 0.12668 0.12796 0.14208 0.14373 0.14960 0.15034 0.16622 0.18064 0.19063 0.27139 0.27692 0.28488 0.32931 0.33095 0.33373 0.33524 0.33607 0.33676 0.34101 0.34116 0.34310 0.35305 0.51412 Angle between quadratic step and forces= 65.75 degrees. 1 2 0.00014823 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 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 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 2.89213 2.88051 2.89213 2.73319 2.06769 2.06297 2.06476 2.06290 2.06290 2.06311 2.06297 2.06769 2.06476 1.82390 1.93579 1.93327 1.91135 1.93579 1.83361 1.91135 1.93313 1.92611 1.94063 1.88782 1.88037 1.89413 1.92649 1.92648 1.93267 1.88900 1.89407 1.89407 1.92611 1.93313 1.94063 1.88782 1.89413 1.88037 1.88520 -3.10487 -1.01479 1.08809 1.02086 3.11094 -1.06937 -1.08905 1.00103 3.10391 1.01982 3.10735 -1.07801 -3.10735 -1.01982 1.07800 -1.04376 1.04376 3.14159 -3.11094 -1.02086 1.06936 1.01478 3.10486 -1.08810 -1.00104 1.08904 -3.10392 1.06156 3.14158 -1.06159 -0.00003 0.00003 -0.00003 -0.00004 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -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 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 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 -0.00007 0.00012 -0.00007 -0.00010 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00005 -0.00003 -0.00003 -0.00001 0.00001 0.00005 -0.00009 -0.00001 0.00005 0.00000 -0.00001 0.00002 -0.00005 -0.00016 0.00002 0.00010 0.00007 -0.00004 -0.00004 -0.00008 0.00002 0.00008 0.00008 -0.00005 0.00002 -0.00016 0.00002 0.00007 0.00010 -0.00010 -0.00021 -0.00020 -0.00025 -0.00026 -0.00024 -0.00029 -0.00019 -0.00017 -0.00022 0.00003 0.00000 0.00002 -0.00000 -0.00003 -0.00002 0.00002 -0.00001 0.00000 0.00025 0.00026 0.00029 0.00020 0.00022 0.00025 0.00017 0.00019 0.00022 -0.00004 0.00002 0.00007 -0.00007 0.00012 -0.00007 -0.00010 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00005 -0.00003 -0.00003 -0.00001 0.00001 0.00005 -0.00009 -0.00001 0.00005 0.00000 -0.00001 0.00002 -0.00005 -0.00016 0.00002 0.00010 0.00007 -0.00004 -0.00004 -0.00008 0.00002 0.00008 0.00008 -0.00005 0.00002 -0.00016 0.00002 0.00007 0.00010 -0.00010 -0.00021 -0.00020 -0.00025 -0.00026 -0.00024 -0.00029 -0.00019 -0.00017 -0.00022 0.00003 0.00000 0.00002 -0.00000 -0.00003 -0.00002 0.00002 -0.00001 0.00000 0.00025 0.00026 0.00029 0.00020 0.00022 0.00025 0.00017 0.00019 0.00022 -0.00004 0.00002 0.00007 2.89206 2.88062 2.89206 2.73309 2.06766 2.06295 2.06475 2.06288 2.06288 2.06306 2.06295 2.06766 2.06475 1.82391 1.93585 1.93319 1.91134 1.93585 1.83362 1.91134 1.93316 1.92606 1.94047 1.88784 1.88046 1.89420 1.92644 1.92644 1.93259 1.88902 1.89414 1.89414 1.92606 1.93316 1.94047 1.88784 1.89420 1.88046 1.88510 -3.10508 -1.01499 1.08784 1.02060 3.11069 -1.06966 -1.08923 1.00086 3.10369 1.01986 3.10735 -1.07799 -3.10735 -1.01986 1.07799 -1.04375 1.04375 3.14159 -3.11070 -1.02060 1.06966 1.01498 3.10508 -1.08785 -1.00086 1.08923 -3.10369 1.06151 -3.14159 -1.06151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000011 0.000387 0.000148 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.007888e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 1 2 2 2 6 6 6 10 10 10 14 2 6 10 14 3 4 5 7 8 9 11 12 13 15 1.5305 1.5243 1.5305 1.4463 1.0942 1.0917 1.0926 1.0916 1.0916 1.0918 1.0917 1.0942 1.0926 0.9652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 6 6 10 1 1 1 3 3 4 1 1 1 7 7 8 1 1 1 11 11 12 1 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 10 10 10 10 10 10 14 6 10 14 10 14 14 3 4 5 4 5 5 7 8 9 8 9 9 11 12 13 12 13 13 15 110.9128 110.7683 109.5124 110.9128 105.0584 109.5123 110.7605 110.3582 111.1898 108.164 107.7371 108.5259 110.3795 110.3794 110.7336 108.2316 108.5221 108.5221 110.3582 110.7604 111.1898 108.164 108.5259 107.7371 108.0141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 10 10 10 14 14 14 2 2 2 10 10 10 14 14 14 2 2 2 6 6 6 14 14 14 2 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 14 14 3 4 5 3 4 5 3 4 5 7 8 9 7 8 9 7 8 9 11 12 13 11 12 13 11 12 13 15 15 -177.8958 -58.143 62.343 58.4908 178.2436 -61.2703 -62.3978 57.3549 177.841 58.4315 178.0379 -61.7653 -178.038 -58.4317 61.7651 -59.8033 59.8031 179.9999 -178.2439 -58.4912 61.27 58.1427 177.8955 -62.3434 -57.3552 62.3975 -177.8413 60.8228 -180.0008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 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 -0.0105418520 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 0.000000 1.530451 0.000000 2.174085 1.094174 0.000000 2.167145 1.091679 1.770230 0.000000 2.178295 1.092621 1.766202 1.773009 0.000000 1.524299 2.516185 3.471206 2.749607 2.795888 0.000000 2.161964 2.750520 3.748627 2.532063 3.133663 1.091641 0.000000 2.161964 3.467179 4.308450 3.745534 3.800205 1.091641 1.768902 0.000000 2.166497 2.782545 3.791584 3.117920 2.617817 1.091752 1.772232 1.772231 0.000000 1.530451 2.519059 2.760542 3.469864 2.788459 2.516184 3.467179 2.750520 2.782542 0.000000 2.167145 3.469864 3.756964 4.306447 3.794106 2.749604 3.745532 2.532060 3.117913 1.091679 0.000000 2.174085 2.760544 2.549913 3.756964 3.127584 3.471206 4.308450 3.748625 3.791583 1.094174 1.770230 0.000000 2.178295 2.788457 3.127576 3.794105 2.612752 2.795890 3.800206 3.133668 2.617817 1.092622 1.773010 1.766202 0.000000 1.446343 2.431643 2.716518 2.669967 3.387162 2.358167 2.599908 2.599905 3.327731 2.431643 2.669969 2.716514 3.387161 0.000000 1.971510 2.592683 2.465179 2.932372 3.600862 3.208485 3.489202 3.489206 4.080923 2.592695 2.932395 2.465189 3.600871 0.965164 0.000000 4.6917784 4.6628144 4.5085311 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= 155 RedAO= T EigKep= 2.84D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 160 160 160 160 160 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -233.781760395292 -233.781760395 1 2.325459942392e+02 -9.427701935618e+02 2.773065380904e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147429731 LenY= 2147403690 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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. 4450 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=80981595. 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= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2147483648 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 5.86D-13 2.08D-08 XBig12= 3.34D+01 1.69D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 5.86D-13 2.08D-08 XBig12= 2.23D+00 3.22D-01. 45 vectors produced by pass 2 Test12= 5.86D-13 2.08D-08 XBig12= 2.15D-02 2.11D-02. 45 vectors produced by pass 3 Test12= 5.86D-13 2.08D-08 XBig12= 3.63D-05 1.05D-03. 38 vectors produced by pass 4 Test12= 5.86D-13 2.08D-08 XBig12= 3.52D-08 3.06D-05. 7 vectors produced by pass 5 Test12= 5.86D-13 2.08D-08 XBig12= 2.78D-11 7.40D-07. 1 vectors produced by pass 6 Test12= 5.86D-13 2.08D-08 XBig12= 2.64D-14 2.53D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 226 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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 O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -19.115992 -10.226364 -10.156696 -10.156688 -10.152890 -1.015004 -0.788371 -0.689722 -0.689497 -0.568144 -0.488469 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C 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 9D 0 9D+1 9D-1 9D+2 9D-2 2 C 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 9D 0 9D+1 9D-1 9D+2 9D-2 3 H 1S 2S 3S 4PX 4PY 4PZ 4 H 1S 2S 3S 4PX 4PY 4PZ 5 H 1S 2S 3S 4PX 4PY 4PZ 6 C 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 9D 0 9D+1 9D-1 9D+2 9D-2 7 H 1S 2S 3S 4PX 4PY 4PZ 8 H 1S 2S 3S 4PX 4PY 4PZ 9 H 1S 2S 3S 4PX 4PY 4PZ 10 C 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 9D 0 9D+1 9D-1 9D+2 9D-2 11 H 1S 2S 3S 4PX 4PY 4PZ 12 H 1S 2S 3S 4PX 4PY 4PZ 13 H 1S 2S 3S 4PX 4PY 4PZ 14 O 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 9D 0 9D+1 9D-1 9D+2 9D-2 15 H 1S 2S 3S 4PX 4PY 4PZ 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 1 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|2 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|3 H 1S|2S|3S|4PX|4PY|4PZ|4 H 1S|2S|3S|4PX|4PY|4PZ|5 H 1S|2S|3S|4PX|4PY|4PZ|6 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|7 H 1S|2S|3S|4PX|4PY|4PZ|8 H 1S|2S|3S|4PX|4PY|4PZ|9 H 1S|2S|3S|4PX|4PY|4PZ|10 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|11 H 1S|2S|3S|4PX|4PY|4PZ|12 H 1S|2S|3S|4PX|4PY|4PZ|13 H 1S|2S|3S|4PX|4PY|4PZ|14 O 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|15 H 1S|2S|3S|4PX|4PY|4PZ 0.85351 1.11829 0.54371 0.58009 0.00273 0.34856 0.46494 0.45760 0.33380 0.45843 0.45024 0.05670 0.12147 0.00513 0.01481 0.01637 0.01263 0.02019 0.01207 0.85359 1.11802 0.54438 0.53526 0.22969 0.45465 0.45061 0.44729 0.44576 0.43849 0.42312 0.15744 0.14661 0.10564 0.00849 0.00377 0.00632 0.00901 0.00276 0.27815 0.47908 0.10490 0.00509 0.01260 0.00417 0.27798 0.47125 0.09572 0.00537 0.00599 0.01022 0.27788 0.47389 0.10835 0.01321 0.00436 0.00423 0.85353 1.11809 0.54391 0.53817 0.19310 0.45555 0.44084 0.45934 0.44676 0.41074 0.45416 0.13732 0.08187 0.17872 0.00646 0.00321 0.00803 0.00935 0.00354 0.27806 0.47262 0.10158 0.00552 0.00599 0.01022 0.27806 0.47262 0.10158 0.00552 0.00599 0.01022 0.27838 0.47529 0.11102 0.01305 0.00422 0.00440 0.85359 1.11802 0.54438 0.53526 0.22969 0.45465 0.45061 0.44729 0.44575 0.43849 0.42312 0.15744 0.14662 0.10564 0.00849 0.00377 0.00632 0.00901 0.00276 0.27798 0.47125 0.09572 0.00536 0.00599 0.01022 0.27815 0.47908 0.10490 0.00509 0.01260 0.00417 0.27788 0.47389 0.10836 0.01321 0.00436 0.00423 0.79204 1.17822 0.59583 0.91171 0.29562 0.55259 0.60196 0.75799 0.56286 0.58683 0.72339 0.17770 0.21855 0.42174 0.00248 0.00133 0.00069 0.00689 0.00241 0.26651 0.36648 0.04573 0.01369 0.02228 0.01943 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C H H H C H H H C H H H O H 0.128717 -0.380907 0.116005 0.133478 0.118075 -0.342694 0.126002 0.126002 0.113646 -0.380904 0.133478 0.116004 0.118075 -0.390853 0.265877 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 6 10 14 C C C C O 0.128717 -0.013349 0.022956 -0.013348 -0.124976 0.00000 4.89638610e-01 5.52063500e-01 -9.92728616e-06 5.96949180e+01 -1.02614012e+00 6.33686024e+01 -1.34285102e-05 -4.56846251e-05 6.18317625e+01 -23.4452 -0.0005 0.0008 0.0009 6.3052 25.0258 213.4893 279.4901 289.2596 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 213.4787 279.4844 289.2488 298.3857 352.1287 354.0294 433.9699 475.1594 476.1117 754.1179 913.6091 917.8596 934.9813 975.1460 1038.2839 1056.0823 1163.7245 1229.3638 1260.6236 1365.0038 1409.2693 1414.1432 1436.8685 1477.1403 1484.5479 1489.3710 1500.8203 1509.3903 1519.1321 3020.6986 3025.6884 3039.3455 3082.0133 3088.8952 3102.0040 3103.2935 3108.8994 3111.2598 3779.5285 1.0133 1.0647 1.0463 1.0270 2.3811 2.5637 2.2287 2.5619 2.9524 3.9899 2.7788 1.6792 1.7388 1.2062 1.3610 1.4026 1.4054 2.3891 2.7100 1.6234 1.2555 1.3371 1.2303 1.0460 1.0449 1.0429 1.0599 1.0892 1.0569 1.0368 1.0365 1.0356 1.1005 1.0997 1.1032 1.1028 1.1026 1.1023 1.0662 0.0272 0.0490 0.0516 0.0539 0.1740 0.1893 0.2473 0.3408 0.3943 1.3369 1.3666 0.8335 0.8956 0.6758 0.8645 0.9217 1.1214 2.1274 2.5374 1.7821 1.4692 1.5755 1.4966 1.3447 1.3568 1.3630 1.4066 1.4620 1.4370 5.5737 5.5906 5.6364 6.1589 6.1822 6.2545 6.2574 6.2786 6.2867 8.9734 5.5322 19.9370 0.0511 104.8066 1.9365 12.3577 1.0519 10.2577 11.9767 5.2629 51.8299 0.0297 5.0729 0.0009 14.3749 2.0965 63.7058 55.0798 30.7478 40.9468 20.1552 28.3971 5.2386 0.1463 0.0015 0.1274 4.8591 5.4055 11.8171 21.1300 37.8233 8.5593 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