Gaussian 09 GINC-KIMIK2192 EGARCIAP Opt freq EM64L-G09RevD.01 10-May-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 11 11 (6D, 7F) 6-31G(d) RB3LYP 6-31G(d) FOpt #p opt freq=noraman b3lyp 6-31g(d) scrf=(solvent=ethanol,pcm) nosymm empiricaldispersion=gd3 scf=maxcyc=512 94.0483 -1 1 AuxInfo=1/0/N:8,1,3,5,4,6,7/CRV:2.3,3.2,4.3,5.1,6.1/rA:11nC3HC2N1C3O1OCHHH/rB:s1;s1;s3;s1;s5;s5;s7;s8;s8;s8;/rC:-.8886,.8211,-.3364;-.6969,1.8696,-.0978;-2.1754,.2061,-.0042;-3.1882,-.2728,.3;.3466,-.0793,-.1424;.3604,-1.2897,-.189;1.4246,.6787,.0922;2.6801,-.0319,.179;2.6397,-.7796,.974;3.4273,.7294,.3988;2.8917,-.5183,-.7766; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16017.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p opt freq=noraman b3lyp 6-31g(d) scrf=(solvent=ethanol,pcm) nosymm e 1/14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2201,71=1,72=4,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=4/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2205,71=1,72=4,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5,53=4/2 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-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 Opt freq 1 2 3 4 5 6 7 8 9 10 11 12 1 12 14 12 16 16 12 1 1 1 12.0000000 1.0078250 12.0000000 14.0030740 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 1 0 2 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 1 3 5 5 7 8 8 8 2 3 5 4 6 7 8 9 10 11 1.0922 1.4643 1.5408 1.1609 1.2115 1.3385 1.4452 1.0921 1.0891 1.093 estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 6 5 7 7 7 9 9 10 1 1 1 5 5 5 7 8 8 8 8 8 8 3 5 5 6 7 7 8 9 10 11 10 11 11 120.5217 113.1235 115.4967 126.0241 109.6799 124.2959 115.5748 110.3806 105.3331 109.5432 110.9149 109.813 110.7724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A14 A15 1 1 3 3 4 4 6 6 -1 -2 180.0422 estimate D2E/DX2|estimate D2E/DX2 177.4742 D1 D2 D3 D4 D5 D6 D7 D8 D9 2 2 3 3 1 6 5 5 5 1 1 1 1 5 5 7 7 7 5 5 5 5 7 7 8 8 8 6 7 6 7 8 8 9 10 11 170.9883 -8.9017 26.355 -153.5349 -174.8574 5.2503 -58.6228 -178.4074 62.4125 estimate D2E/DX2|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 44 100 0.10000e-02 0.10000e-05 F 11 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= 0 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= 113 RedAO= T EigKep= 1.45D-03 NBF= 113 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 113 Berny optimization. local minimum Step number 12 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00780 0.01327 0.01392 0.02265 0.07538 0.09527 0.09890 0.10356 0.10511 0.15419 0.15535 0.16068 0.16098 0.19201 0.23246 0.23836 0.25149 0.31809 0.34343 0.34547 0.34660 0.34898 0.36635 0.42922 0.51743 0.87183 1.21845 -5.70121072e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 2.04843 2.63395 2.67000 2.22656 2.34534 2.63933 2.69172 2.07140 2.06549 2.07199 2.07794 2.09576 2.10948 2.24972 1.94013 2.09334 2.00813 1.95017 1.84978 1.95010 1.91435 1.88617 1.91309 3.15257 3.14167 -3.14123 0.00069 0.00277 -3.13850 -3.13336 0.00852 -1.04213 -3.12663 1.07362 0.00003 0.00010 0.00011 -0.00004 0.00005 0.00005 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00005 0.00001 0.00000 0.00000 0.00000 -0.00007 0.00001 0.00006 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00028 -0.00001 -0.00017 -0.00007 -0.00030 -0.00021 0.00012 0.00021 -0.00021 -0.00020 -0.00021 0.00004 0.00013 0.00021 -0.00001 -0.00001 0.00020 -0.00001 -0.00002 0.00001 0.00004 0.00000 0.00007 -0.00006 0.00013 -0.00004 -0.00009 -0.00012 0.00002 0.00011 -0.00004 0.00002 -0.00003 -0.00009 -0.00003 -0.00001 -0.00019 -0.00017 -0.00060 -0.00058 -0.00044 -0.00042 0.00137 0.00126 0.00132 0.00004 0.00015 0.00021 -0.00002 0.00001 0.00015 0.00000 -0.00002 0.00001 0.00004 -0.00008 0.00008 0.00000 0.00010 -0.00003 -0.00007 -0.00011 0.00002 0.00010 -0.00004 0.00002 -0.00002 -0.00008 -0.00031 -0.00002 -0.00035 -0.00024 -0.00090 -0.00079 -0.00031 -0.00021 0.00116 0.00106 0.00111 2.04847 2.63409 2.67021 2.22654 2.34535 2.63948 2.69172 2.07138 2.06551 2.07203 2.07786 2.09583 2.10948 2.24982 1.94010 2.09327 2.00802 1.95019 1.84988 1.95005 1.91438 1.88614 1.91301 3.15226 3.14165 -3.14158 0.00044 0.00187 -3.13929 -3.13367 0.00831 -1.04096 -3.12557 1.07473 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000032 0.001550 0.000468 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.832767e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 1 3 5 5 7 8 8 8 2 3 5 4 6 7 8 9 10 11 1.084 1.3938 1.4129 1.1782 1.2411 1.3967 1.4244 1.0961 1.093 1.0964 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 2 2 3 1 1 6 5 7 7 7 9 9 10 1 1 1 5 5 5 7 8 8 8 8 8 8 3 5 5 6 7 7 8 9 10 11 10 11 11 119.0572 120.0781 120.8645 128.8992 111.1613 119.9395 115.0571 111.7363 105.9845 111.7323 109.6844 108.0693 109.612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A14 1 3 4 6 -1 180.6291 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 2 2 3 3 1 6 5 5 1 1 1 1 5 5 7 7 5 5 5 5 7 7 8 8 6 7 6 7 8 8 9 10 -179.979 0.0393 0.1588 -179.8229 -179.5281 0.4883 -59.7094 -179.1427 -DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0061884635 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Ethanol 24.852000 1.852593 0 0 0 0 0 0 0 0 0 0 0 94.0483 AuxInfo=1/0/N:8,1,3,5,4,6,7/CRV:2.3,3.2,4.3,5.1,6.1/rA:11nC3HC2N1C3O1OCHHH/rB:s1;s1;s3;s1;s5;s5;s7;s8;s8;s8;/rC:-.8886,.8211,-.3364;-.6969,1.8696,-.0978;-2.1754,.2061,-.0042;-3.1882,-.2728,.3001;.3466,-.0793,-.1424;.3604,-1.2897,-.189;1.4246,.6787,.0922;2.68,-.0319,.179;2.6397,-.7796,.974;3.4273,.7294,.3988;2.8917,-.5183,-.7766; 0.000000 1.092203 0.000000 1.464347 2.227496 0.000000 2.624855 3.309775 1.160942 0.000000 1.540811 2.211061 2.541828 3.567662 0.000000 2.457101 3.332755 2.949834 3.723667 1.211457 0.000000 2.356826 2.440223 3.632089 4.714469 1.338467 2.255314 0.000000 3.705192 3.885323 4.864682 5.874443 2.355924 2.664316 1.445249 0.000000 4.090004 4.393101 5.011302 5.888582 2.644783 2.609258 2.093042 1.092117 0.000000 4.378998 4.307571 5.641428 6.691687 3.230664 3.718660 2.026682 1.089139 1.796713 0.000000 4.034682 4.363570 5.176541 6.179401 2.659427 2.710757 2.083317 1.092990 1.787887 1.795893 0.000000 9.3088925 1.3900966 1.2432522 -10.18331 -10.13988 -1.06681 -0.97334 -0.85068 -0.71884 -0.65813 -0.54126 -0.47101 -0.45447 -0.44122 -0.40835 -0.38714 -0.36707 -0.33090 -0.31856 -0.30611 -0.28518 -0.27183 -0.23290 -0.15179 0.06930 0.07986 0.12711 0.13650 0.16109 0.17586 0.18563 0.19873 0.25892 0.29833 0.34395 0.39460 0.43277 0.53288 0.54546 0.57427 0.58664 0.61597 0.62845 0.63398 0.64779 0.68282 0.72792 0.74160 0.76813 0.80079 0.84386 0.86183 0.87191 0.89017 0.91221 0.92932 0.95591 0.99724 1.00540 1.02834 1.08417 1.11262 1.13238 1.21537 1.27760 1.30167 1.39667 1.44125 1.48402 1.54996 1.57330 1.57457 1.60722 1.64118 1.68196 1.70982 1.77779 1.85019 1.87205 1.94366 1.98196 1.99716 2.03127 2.03381 2.05839 2.08599 2.13375 2.15709 2.18926 2.21732 2.32304 2.32549 2.42888 2.47755 2.62176 2.69946 2.72952 2.79761 2.82918 2.87533 2.96946 3.07820 3.15581 3.30022 3.98503 4.04146 4.10767 4.25916 4.29697 4.46290 4.64880 9.2982 1.8797 0.5359 9.5014 -63.8942 -47.5366 -43.1883 -2.8436 2.2688 0.6008 -12.3545 4.0031 8.3514 -2.8436 2.2688 0.6008 127.9359 3.5752 2.4643 4.3582 8.6389 -7.4871 9.8843 -3.3849 2.3435 -2.2508 -1272.8296 -166.3545 -59.7706 -32.0917 37.9995 3.6811 2.1024 -0.6367 3.9657 -197.8992 -181.6706 -38.3354 6.5501 0.6832 0.7107 0 0 0 0 0 0 0 0 0 0 0 94.0483 AuxInfo=1/0/N:8,1,3,5,4,6,7/CRV:2.3,3.2,4.3,5.1,6.1/rA:11nC3HC2N1C3O1OCHHH/rB:s1;s1;s3;s1;s5;s5;s7;s8;s8;s8;/rC:-.8579,.7699,-.0079;-.7583,1.8491,.0146;-2.1325,.2088,-.0654;-3.215,-.2537,-.1141;.2936,-.0482,.0237;.3703,-1.2868,.0051;1.4575,.7214,.0842;2.672,-.0224,.1091;2.7191,-.6938,.9742;3.4757,.7157,.1716;2.7967,-.6265,-.7974; 0.000000 1.083982 0.000000 1.393824 2.141350 0.000000 2.572030 3.236358 1.178245 0.000000 1.412903 2.169444 2.441233 3.517322 0.000000 2.395605 3.332859 2.916429 3.733106 1.241100 0.000000 2.317702 2.487215 3.629434 4.777300 1.396675 2.285010 0.000000 3.619588 3.908754 4.813150 5.895775 2.380069 2.628169 1.424396 0.000000 3.987751 4.413602 5.043125 6.049131 2.683911 2.609150 2.094484 1.096139 0.000000 4.337678 4.385946 5.636035 6.766661 3.275903 3.698835 2.020159 1.093012 1.789783 0.000000 3.991191 4.407531 5.052774 6.061967 2.697137 2.639658 2.094676 1.096450 1.774621 1.789241 0.000000 10.1527611 1.4013350 1.2409751 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 113 113 113 113 113 MxSgAt= 11 MxSgA2= 11. 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= 113 RedAO= T EigKep= 1.06D-03 NBF= 113 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 113 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 113 113 113 113 113 MxSgAt= 11 MxSgA2= 11. 1 3.65817613e+00 7.39523711e-01 2.10849737e-01 1 2 3 4 5 6 7 8 9 10 11 6 1 6 7 6 8 8 6 1 1 1 0.012700996 -0.047964017 0.017077669 -0.009119753 -0.003173570 -0.000891174 0.075528585 0.039818208 -0.013599827 -0.034533666 -0.016599561 0.005040319 -0.081255148 0.053050710 -0.008459655 0.009447787 -0.035040902 -0.001092494 0.030409019 0.008603891 0.003113129 -0.009231478 0.004551076 -0.001886777 0.001517579 -0.001171708 0.000220602 0.001775031 -0.000188893 0.000189789 0.002761048 -0.001885233 0.000288418 0.081255148 0.026832178 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -360.146660627885 -360.146663848439 -0.000003220554 -360.146663775962 0.000000072477 -360.146663913057 -0.000000137095 -360.146663917424 -0.000000004367 -360.146663918153 -0.000000000729 -360.146663918214 -0.000000000061 -360.146663918225 -0.000000000011 -360.146663918 8 3.569327682167e+02 -1.377877968502e+03 3.981434067665e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=25533342. IVT= 307949 IEndB= 307949 NGot= 5502926848 MDV= 5481872439 LenX= 5481872439 LenY= 5481859229 Requested convergence on RMS density matrix=1.00D-08 within 512 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= 6441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT1254S 2024-05-10T12:04:43.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 C H C N C O O C H H H -0.477409 0.100817 0.247306 -0.627787 0.563207 -0.594172 -0.471669 -0.216903 0.158598 0.161630 0.156382 -1.00000 -10.18578 -10.13905 -1.04341 -0.95256 -0.84785 -0.72878 -0.67001 -0.54690 -0.47549 -0.44903 -0.44239 -0.40640 -0.38851 -0.35930 -0.32344 -0.32158 -0.30740 -0.28297 -0.25977 -0.22905 -0.16159 0.06114 0.07142 0.13299 0.16316 0.17732 0.17750 0.18351 0.19672 0.26376 0.30381 0.33322 0.43009 0.46343 0.54461 0.54713 0.57608 0.59428 0.61577 0.63685 0.64586 0.66415 0.69444 0.70433 0.73177 0.75442 0.83221 0.84695 0.86497 0.87093 0.90060 0.91459 0.93572 0.96193 1.02023 1.03530 1.04015 1.08544 1.10414 1.15721 1.21933 1.29034 1.36711 1.39464 1.41717 1.48671 1.55269 1.57820 1.59388 1.60740 1.64609 1.68509 1.76305 1.84225 1.85189 1.87092 1.95456 1.96217 2.00742 2.03012 2.05534 2.07699 2.08925 2.15079 2.15316 2.16040 2.23370 2.35239 2.35867 2.47382 2.50121 2.63617 2.65907 2.72400 2.80771 2.88512 2.88943 2.95711 3.07295 3.25052 3.36209 3.98069 4.09215 4.13967 4.27921 4.31868 4.50489 4.69018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 C H C N C O O C H H H -0.428481 0.120543 0.273191 -0.643433 0.593732 -0.639198 -0.512223 -0.199025 0.143298 0.149017 0.142579 -1.00000 3.17865240e+00 9.69941610e-01 1.10861011e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.0793 2.4653 0.2818 8.4518 -65.6444 -47.1782 -42.1846 -3.4611 -0.8677 -0.1915 -13.9753 4.4909 9.4845 -3.4611 -0.8677 -0.1915 124.4880 4.8485 -0.8968 1.9399 8.3065 3.5386 6.9728 -2.6245 -0.3060 0.2855 -1300.4661 -162.1621 -47.5419 -34.0717 -27.8888 -0.4226 -0.9768 -18.2556 -1.1730 -197.9444 -178.7972 -35.2008 -1.4549 -6.0351 -0.5887 0 -360.1466639 6.855E-9 3.62E-5 -10.3903261,3.3388518,7.0514742,-2.5732168,-0.645094,-0.1423756 C01 [X(C4H4N1O2)] 3.186118 0.9845247 0.1343986 0.000033532 0.000052306 0.000024224 -0.000013278 0.000031199 -0.000009170 -0.000149350 -0.000008069 -0.000030658 0.000041754 0.000012181 0.000011270 0.000037721 -0.000042225 -0.000015386 0.000010876 -0.000046431 0.000030772 0.000035440 0.000030520 -0.000027579 0.000000130 -0.000010169 0.000043566 -0.000007472 0.000002254 -0.000008702 0.000009278 -0.000010806 -0.000007394 0.000001370 -0.000010761 -0.000010943 94.0483 AuxInfo=1/0/N:8,1,3,5,4,6,7/CRV:2.3,3.2,4.3,5.1,6.1/rA:11nC3HC2N1C3O1OCHHH/rB:s1;s1;s3;s1;s5;s5;s7;s8;s8;s8;/rC:-.8579,.7699,-.0079;-.7583,1.8491,.0146;-2.1325,.2088,-.0654;-3.215,-.2537,-.1141;.2936,-.0482,.0237;.3703,-1.2868,.0051;1.4575,.7214,.0842;2.672,-.0224,.1091;2.7191,-.6938,.9742;3.4757,.7157,.1716;2.7967,-.6265,-.7974; Gaussian 09 GINC-KIMIK2192 EGARCIAP Opt freq EM64L-G09RevD.01 RB3LYP 6-31G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d)Freq 0 0 0 0 0 0 0 0 0 0 0 94.0483 AuxInfo=1/0/N:8,1,3,5,4,6,7/CRV:2.3,3.2,4.3,5.1,6.1/rA:11nC3HC2N1C3O1OCHHH/rB:s1;s1;s3;s1;s5;s5;s7;s8;s8;s8;/rC:-.8579,.7699,-.0079;-.7583,1.8491,.0146;-2.1325,.2088,-.0654;-3.215,-.2537,-.1141;.2936,-.0482,.0237;.3703,-1.2868,.0051;1.4575,.7214,.0842;2.672,-.0224,.1091;2.7191,-.6938,.9742;3.4757,.7157,.1716;2.7967,-.6265,-.7974; Opt freq Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 1 12 14 12 16 16 12 1 1 1 12.0000000 1.0078250 12.0000000 14.0030740 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 1 0 2 0 0 0 0 1 1 1 -3.6000000 -1.0000000 -3.6000000 -4.5500000 -3.6000000 -5.6000000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-16018.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 1 3 5 5 7 8 8 8 2 3 5 4 6 7 8 9 10 11 1.084 1.3938 1.4129 1.1782 1.2411 1.3967 1.4244 1.0961 1.093 1.0964 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 2 2 3 1 1 6 5 7 7 7 9 9 10 1 1 1 5 5 5 7 8 8 8 8 8 8 3 5 5 6 7 7 8 9 10 11 10 11 11 119.0572 120.0781 120.8645 128.8992 111.1613 119.9395 115.0571 111.7363 105.9845 111.7323 109.6844 108.0693 109.612 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 A14 A15 1 1 3 3 4 4 6 6 -1 -2 180.6291 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0047 D1 D2 D3 D4 D5 D6 D7 D8 D9 2 2 3 3 1 6 5 5 5 1 1 1 1 5 5 7 7 7 5 5 5 5 7 7 8 8 8 6 7 6 7 8 8 9 10 11 -179.979 0.0393 0.1588 -179.8229 -179.5281 0.4883 -59.7094 -179.1427 61.5138 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. 0.00360 0.00981 0.01368 0.01830 0.07359 0.08711 0.08987 0.09691 0.09939 0.11728 0.12863 0.14486 0.18317 0.18593 0.18978 0.25406 0.29135 0.33173 0.33277 0.34440 0.36477 0.37259 0.41541 0.44931 0.47667 0.73836 1.12723 Angle between quadratic step and forces= 77.54 degrees. 1 2 3 0.00127799 0.00000127 0.00000000 0.00000105 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 2.04843 2.63395 2.67000 2.22656 2.34534 2.63933 2.69172 2.07140 2.06549 2.07199 2.07794 2.09576 2.10948 2.24972 1.94013 2.09334 2.00813 1.95017 1.84978 1.95010 1.91435 1.88617 1.91309 3.15257 3.14167 -3.14123 0.00069 0.00277 -3.13850 -3.13336 0.00852 -1.04213 -3.12663 1.07362 0.00003 0.00010 0.00011 -0.00004 0.00005 0.00005 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00002 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 0.00007 0.00024 0.00021 -0.00004 0.00004 0.00016 0.00003 -0.00009 0.00001 0.00008 -0.00021 0.00014 0.00007 0.00006 -0.00003 -0.00003 -0.00011 0.00003 0.00008 -0.00009 0.00015 0.00000 -0.00016 -0.00026 -0.00016 -0.00033 -0.00013 -0.00129 -0.00108 -0.00067 -0.00048 0.00329 0.00305 0.00324 0.00007 0.00024 0.00021 -0.00004 0.00004 0.00016 0.00003 -0.00009 0.00001 0.00008 -0.00021 0.00014 0.00007 0.00006 -0.00003 -0.00003 -0.00011 0.00003 0.00008 -0.00009 0.00015 0.00000 -0.00016 -0.00026 -0.00016 -0.00033 -0.00013 -0.00129 -0.00108 -0.00067 -0.00048 0.00329 0.00305 0.00324 2.04850 2.63418 2.67021 2.22652 2.34537 2.63949 2.69175 2.07132 2.06550 2.07207 2.07773 2.09589 2.10956 2.24978 1.94010 2.09331 2.00802 1.95019 1.84986 1.95000 1.91450 1.88617 1.91293 3.15231 3.14152 -3.14155 0.00056 0.00149 -3.13958 -3.13402 0.00804 -1.03884 -3.12358 1.07686 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000032 0.003147 0.001278 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.202407e-07 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 11 11 11 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= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0061255301 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Ethanol 24.852000 1.852593 0.000000 1.083982 0.000000 1.393824 2.141350 0.000000 2.572030 3.236358 1.178245 0.000000 1.412903 2.169444 2.441233 3.517322 0.000000 2.395605 3.332859 2.916429 3.733106 1.241100 0.000000 2.317702 2.487215 3.629434 4.777300 1.396675 2.285010 0.000000 3.619588 3.908754 4.813150 5.895775 2.380069 2.628169 1.424396 0.000000 3.987751 4.413602 5.043125 6.049131 2.683911 2.609150 2.094484 1.096139 0.000000 4.337678 4.385946 5.636035 6.766661 3.275903 3.698835 2.020159 1.093012 1.789783 0.000000 3.991191 4.407531 5.052774 6.061967 2.697137 2.639658 2.094676 1.096450 1.774621 1.789241 0.000000 10.1527611 1.4013350 1.2409751 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= 113 RedAO= T EigKep= 1.06D-03 NBF= 113 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 113 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 113 113 113 113 113 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 1 1 -360.146663918224 -360.146663918 1 3.569327649844e+02 -1.377877972284e+03 3.981434137812e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=25533342. IVT= 307949 IEndB= 307949 NGot= 5502926848 MDV= 5481872439 LenX= 5481872439 LenY= 5481859229 Requested convergence on RMS density matrix=1.00D-08 within 512 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= 6441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 11. Will process 12 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502926621 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=25269133. 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= 6441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 6.28D-15 2.78D-09 XBig12= 1.03D+02 8.10D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 6.28D-15 2.78D-09 XBig12= 2.93D+01 1.69D+00. 33 vectors produced by pass 2 Test12= 6.28D-15 2.78D-09 XBig12= 3.13D-01 9.78D-02. 33 vectors produced by pass 3 Test12= 6.28D-15 2.78D-09 XBig12= 8.30D-04 8.50D-03. 33 vectors produced by pass 4 Test12= 6.28D-15 2.78D-09 XBig12= 1.32D-06 2.06D-04. 26 vectors produced by pass 5 Test12= 6.28D-15 2.78D-09 XBig12= 1.43D-09 6.55D-06. 5 vectors produced by pass 6 Test12= 6.28D-15 2.78D-09 XBig12= 1.08D-12 2.04D-07. 2 vectors produced by pass 7 Test12= 6.28D-15 2.78D-09 XBig12= 9.53D-16 5.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 198 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 68.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.594 2.542 58.518 2.959 0.511 34.755 131.937 7.827 77.874 3.585 0.948 40.541 (Enter /mnt/data/applications/G09/g09/l716.exe) PT272.900S 2024-05-10T12:04:55.000 -10.18578 -10.13905 -1.04341 -0.95256 -0.84785 -0.72878 -0.67001 -0.54690 -0.47549 -0.44903 -0.44239 -0.40640 -0.38851 -0.35930 -0.32344 -0.32158 -0.30740 -0.28297 -0.25977 -0.22905 -0.16159 0.06114 0.07142 0.13299 0.16316 0.17732 0.17750 0.18351 0.19672 0.26376 0.30381 0.33322 0.43009 0.46343 0.54461 0.54713 0.57608 0.59428 0.61577 0.63685 0.64586 0.66415 0.69444 0.70433 0.73177 0.75442 0.83221 0.84695 0.86497 0.87093 0.90060 0.91459 0.93572 0.96193 1.02023 1.03530 1.04015 1.08544 1.10414 1.15721 1.21933 1.29034 1.36711 1.39464 1.41717 1.48671 1.55269 1.57820 1.59388 1.60740 1.64609 1.68509 1.76305 1.84225 1.85189 1.87092 1.95456 1.96217 2.00742 2.03012 2.05534 2.07699 2.08925 2.15079 2.15316 2.16040 2.23370 2.35239 2.35867 2.47382 2.50121 2.63617 2.65907 2.72400 2.80771 2.88512 2.88943 2.95711 3.07295 3.25052 3.36209 3.98069 4.09215 4.13967 4.27921 4.31868 4.50489 4.69018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 C H C N C O O C H H H -0.428481 0.120543 0.273191 -0.643433 0.593731 -0.639198 -0.512223 -0.199025 0.143298 0.149017 0.142579 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 8 C C N C O O C -0.307938 0.273191 -0.643433 0.593731 -0.639198 -0.512223 0.235869 -1.00000 3.17865323e+00 9.69941283e-01 1.10861032e-01 1.12593643e+02 2.54190181e+00 5.85178556e+01 2.95938262e+00 5.10900033e-01 3.47553913e+01 -20.7986 -0.0009 -0.0007 0.0004 10.0895 14.8965 93.8379 135.9342 141.3668 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 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 93.7653 135.7180 141.3647 176.1997 311.0058 422.7247 503.9289 536.2711 578.6161 709.4947 742.1769 943.0183 1031.5994 1136.3783 1162.6214 1184.2189 1209.3233 1433.3807 1497.2522 1503.0384 1526.2219 1691.6668 2239.7224 3040.0724 3099.1732 3139.2999 3210.0695 4.6535 1.9048 6.4915 1.6937 4.5572 6.1355 9.3716 1.2293 6.9298 5.5766 11.3720 6.9375 7.3747 4.0320 1.9432 1.2700 1.4528 2.2409 1.3125 1.0583 1.0777 11.2359 12.4940 1.0310 1.1060 1.1043 1.0878 0.0241 0.0207 0.0764 0.0310 0.2597 0.6460 1.4022 0.2083 1.3670 1.6539 3.6907 3.6349 4.6240 3.0678 1.5475 1.0494 1.2518 2.7126 1.7336 1.4087 1.4791 18.9446 36.9268 5.6141 6.2588 6.4120 6.6046 1.8203 3.3955 1.6854 1.9164 17.0329 17.4045 1.2038 70.9794 7.8425 24.0442 44.0386 100.0245 28.3221 203.2535 507.4950 1.2742 17.1279 341.8794 109.2686 5.8976 1.9368 775.1305 582.6204 86.6353 69.1129 50.1687 7.2752 0.01 0.01 -0.21 0.01 0.00 -0.14 0.00 0.00 0.03 -0.01 -0.01 0.27 0.01 0.00 -0.18 0.01 0.00 -0.21 0.00 0.00 -0.07 -0.01 -0.01 0.32 -0.26 0.05 0.38 -0.02 -0.01 0.49 0.25 -0.07 0.39 0.01 -0.03 -0.17 0.02 -0.03 -0.23 -0.01 0.00 -0.05 -0.03 0.04 0.08 0.01 -0.02 0.00 0.02 -0.02 0.04 -0.01 -0.01 0.14 0.01 0.03 -0.08 -0.06 -0.40 -0.41 -0.02 0.03 0.38 0.14 0.49 -0.37 0.00 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0.044531 -360.070577 -360.063403 -360.062459 -360.102133 52.247 23.779 83.502 0.000 0.000 0.000 0.889 2.981 39.659 0.889 2.981 27.301 50.470 17.817 16.542 1 0.603 1.954 3.580 2 0.614 1.918 2.863 3 0.615 1.912 2.785 4 0.628 1.872 2.368 5 0.700 1.653 1.357 6 0.785 1.421 0.883 7 0.859 1.241 0.648 8 0.891 1.170 0.573 9 0.935 1.078 0.488 0.329128e-20 -20.482636 -47.163012 0.327243e+15 14.514870 33.421723 0.417720e-33 -33.379115 -76.858253 1 0.219130e+01 0.340701 0.784493 2 0.149993e+01 0.176070 0.405417 3 0.143785e+01 0.157712 0.363146 4 0.114138e+01 0.057432 0.132242 5 0.607649e+00 -0.216347 -0.498157 6 0.414509e+00 -0.382466 -0.880661 7 0.325004e+00 -0.488111 -1.123916 8 0.296479e+00 -0.528006 -1.215779 9 0.263721e+00 -0.578855 -1.332863 0.415327e+02 1.618390 3.726482 1 0.274762e+01 0.438956 1.010734 2 0.208107e+01 0.318287 0.732882 3 0.202230e+01 0.305846 0.704236 4 0.174610e+01 0.242068 0.557383 5 0.128692e+01 0.109550 0.252249 6 0.114947e+01 0.060499 0.139305 7 0.109635e+01 0.039947 0.091982 8 0.108129e+01 0.033943 0.078156 9 0.106529e+01 0.027466 0.063244 0.100000e+01 0.000000 0.000000 0.381465e+08 7.581455 17.456946 0.206550e+06 5.315024 12.238296 Opt freq ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.0793 2.4653 0.2818 8.4518 -65.6444 -47.1782 -42.1846 -3.4611 -0.8677 -0.1915 -13.9753 4.4909 9.4845 -3.4611 -0.8677 -0.1915 124.4880 4.8485 -0.8968 1.9399 8.3065 3.5386 6.9728 -2.6245 -0.3060 0.2855 -1300.4662 -162.1621 -47.5419 -34.0716 -27.8888 -0.4226 -0.9768 -18.2556 -1.1730 -197.9444 -178.7972 -35.2008 -1.4549 -6.0351 -0.5887 0 -360.1466639 4.627E-9 3.62E-5 0.076087 0.0832609 C01 [X(C4H4N1O2)] 3.1861188 0.9845243 0.1343986 -1.9558819 0.2430256 -0.0455627 0.1929216 -0.2279239 0.0147101 -0.0476749 0.0180085 -0.6392059 0.0115136 -0.0234426 -0.0084346 -0.0172644 -0.1029916 -0.0062202 -0.0083396 -0.0071747 0.2210095 1.9933049 0.2791996 0.0694185 0.850005 0.0919547 0.0292003 0.0810026 0.0070424 0.2591904 -1.614471 -0.0877027 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