Gaussian 09 GINC-KIMIK2172 EGARCIAP Opt freq EM64L-G09RevD.01 9-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 11 11 (6D, 7F) 6-31G(d) RB3LYP 6-31G(d) FOpt #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=generic,read,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-42028.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=generic,read,pcm) nos 1/14=-1,18=20,19=15,26=3,38=1,40=2/1,3 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=2203,71=1,72=-2,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5/2 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=-2,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5/2 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 13 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00451 0.01339 0.01423 0.02471 0.07428 0.09079 0.09872 0.10177 0.10323 0.15173 0.15723 0.16052 0.16223 0.19055 0.24071 0.25091 0.28068 0.33042 0.34256 0.34528 0.34810 0.35245 0.37116 0.43135 0.49655 0.86402 1.24520 -1.26815866e-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 2.04887 2.63711 2.66654 2.22560 2.34195 2.65605 2.68352 2.07256 2.06764 2.07355 2.07358 2.08983 2.11977 2.26173 1.93492 2.08653 2.00014 1.95294 1.85164 1.95336 1.91409 1.87981 1.91190 3.16506 3.14180 -3.14123 0.00066 0.00262 -3.13867 -3.13408 0.00778 -1.03032 -3.11722 1.08150 0.00001 0.00004 0.00000 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00008 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00007 -0.00001 -0.00007 -0.00006 0.00000 0.00005 -0.00001 0.00002 -0.00002 -0.00005 0.00007 -0.00007 -0.00021 -0.00010 -0.00029 -0.00018 -0.00017 -0.00007 0.00066 0.00060 0.00063 0.00002 0.00008 -0.00004 -0.00002 0.00002 0.00002 0.00000 -0.00004 0.00000 0.00001 -0.00010 0.00000 0.00011 -0.00007 -0.00006 0.00013 0.00007 0.00001 -0.00008 -0.00001 0.00008 0.00003 -0.00003 0.00003 -0.00003 0.00012 0.00014 -0.00004 -0.00002 -0.00014 -0.00012 0.00077 0.00072 0.00081 0.00003 0.00011 -0.00002 -0.00002 0.00002 0.00010 0.00000 -0.00006 0.00000 0.00003 -0.00012 0.00001 0.00011 0.00001 -0.00007 0.00006 0.00001 0.00001 -0.00003 -0.00002 0.00010 0.00001 -0.00008 0.00010 -0.00010 -0.00009 0.00004 -0.00032 -0.00019 -0.00031 -0.00019 0.00143 0.00132 0.00145 2.04889 2.63722 2.66652 2.22558 2.34197 2.65615 2.68352 2.07251 2.06765 2.07358 2.07346 2.08984 2.11988 2.26174 1.93485 2.08659 2.00016 1.95296 1.85161 1.95334 1.91419 1.87982 1.91182 3.16516 3.14170 -3.14133 0.00070 0.00230 -3.13886 -3.13439 0.00759 -1.02889 -3.11590 1.08295 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000014 0.001624 0.000623 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.467272e-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 1.0842 1.3955 1.4111 1.1777 1.2393 1.4055 1.4201 1.0968 1.0941 1.0973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 118.8075 119.7384 121.4539 129.5879 110.8628 119.5493 114.5999 111.8953 106.0914 111.9193 109.6693 107.705 109.5439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -1 181.3445 -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 -179.9795 0.0376 0.1502 -179.8327 -179.5694 0.4457 -59.0332 -178.6033 -DE/DX = 0.0|-DE/DX = 0.0|-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 PMMA 3.900000 2.222000 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 -10.14363 -10.10290 -1.03414 -0.93796 -0.81070 -0.68924 -0.62375 -0.51105 -0.43910 -0.42632 -0.40502 -0.37429 -0.35552 -0.33484 -0.29860 -0.27900 -0.26668 -0.24577 -0.23850 -0.19635 -0.11357 0.10611 0.11843 0.15080 0.16777 0.19278 0.19708 0.21090 0.23213 0.29707 0.33384 0.37981 0.43042 0.46954 0.55878 0.57558 0.60863 0.62116 0.65233 0.66467 0.66979 0.68327 0.72177 0.76639 0.77845 0.80104 0.83920 0.87737 0.88799 0.90251 0.92806 0.94795 0.95930 0.98433 1.02965 1.04200 1.06289 1.11897 1.14727 1.16958 1.24912 1.31227 1.33626 1.43269 1.47450 1.51961 1.58320 1.61207 1.61300 1.64556 1.67542 1.71772 1.74598 1.81297 1.88729 1.90812 1.97943 2.01862 2.03564 2.06278 2.06672 2.09584 2.12197 2.16309 2.18925 2.22586 2.25350 2.35080 2.35386 2.46409 2.51205 2.65569 2.73489 2.76473 2.83653 2.86756 2.91193 3.00503 3.11392 3.19185 3.33861 4.01782 4.08044 4.14589 4.28767 4.33033 4.49971 4.68659 8.8796 1.7386 0.5023 9.0622 -64.3683 -47.6195 -43.1998 -2.7729 2.1986 0.5842 -12.6391 4.1097 8.5294 -2.7729 2.1986 0.5842 122.9839 3.0252 2.4137 4.0484 8.0735 -7.6467 9.5247 -3.4109 2.2915 -2.2590 -1280.5941 -167.0099 -59.8185 -31.9166 36.8047 3.8986 2.1014 -0.7275 3.9417 -198.6143 -182.0767 -38.3885 6.2878 0.5813 0.7864 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:-.8576,.7583,-.0073;-.7534,1.8373,.0153;-2.1385,.2075,-.0639;-3.2302,-.2319,-.1118;.2938,-.0569,.0236;.3873,-1.2925,.0057;1.4597,.7257,.0832;2.6697,-.0172,.1079;2.7141,-.6981,.9666;3.4761,.7189,.1795;2.8003,-.6176,-.8012; 0.000000 1.084213 0.000000 1.395500 2.140348 0.000000 2.573063 3.229875 1.177739 0.000000 1.411074 2.164357 2.448185 3.530903 0.000000 2.399130 3.331196 2.938467 3.771595 1.239304 0.000000 2.319320 2.477519 3.638364 4.790662 1.405520 2.286798 0.000000 3.613381 3.894257 4.816546 5.907893 2.377765 2.616555 1.420057 0.000000 3.978265 4.399619 5.042821 6.059298 2.675536 2.586660 2.093087 1.096753 0.000000 4.337888 4.377941 5.643113 6.779607 3.279219 3.690070 2.018670 1.094148 1.791048 0.000000 3.987986 4.395695 5.061325 6.082073 2.697702 2.632391 2.093782 1.097275 1.771680 1.790093 0.000000 10.1640900 1.3944198 1.2356841 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= 1.05D-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 3.49351457e+00 6.84023857e-01 1.97625832e-01 1 2 3 4 5 6 7 8 9 10 11 6 1 6 7 6 8 8 6 1 1 1 0.014293961 -0.048092538 0.017048093 -0.008937655 -0.003072716 -0.000739005 0.073906910 0.038667297 -0.013634259 -0.034070142 -0.015792755 0.004992872 -0.086435078 0.050498243 -0.009444785 0.011361075 -0.034097333 -0.000698352 0.035541473 0.010198728 0.004039752 -0.012075609 0.005391240 -0.002094771 0.001490874 -0.001587444 0.000145604 0.002074870 0.000228943 0.000252185 0.002849322 -0.002341666 0.000132667 0.086435078 0.027227555 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -360.125813654153 -360.125814278322 -0.000000624169 -360.125814278102 0.000000000219 -360.125814287072 -0.000000008970 -360.125814287258 -0.000000000185 -360.125814287312 -0.000000000055 -360.125814287316 -0.000000000003 -360.125814287 7 3.569279181918e+02 -1.377390629267e+03 3.978847326688e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=25543388. 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) PT1805.900S Tue Jul 9 16:34:24 2024 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 -0.464359 0.088487 0.252110 -0.621903 0.561232 -0.587411 -0.470359 -0.210685 0.154519 0.147876 0.150494 -1.00000 -10.14799 -10.10389 -1.00904 -0.91811 -0.81006 -0.69477 -0.63796 -0.51484 -0.44284 -0.41382 -0.41224 -0.37321 -0.35624 -0.32499 -0.29100 -0.28428 -0.26997 -0.24538 -0.22622 -0.19329 -0.12523 0.09736 0.10836 0.15761 0.19295 0.20114 0.20970 0.21474 0.22734 0.29865 0.33778 0.36599 0.46529 0.49901 0.57425 0.58072 0.60773 0.62947 0.64998 0.67354 0.68166 0.70254 0.73263 0.74087 0.76783 0.78599 0.86914 0.88514 0.89131 0.89906 0.93790 0.94898 0.96506 0.99228 1.05523 1.07046 1.07802 1.12090 1.13822 1.19090 1.25292 1.32248 1.40316 1.42769 1.45210 1.52225 1.58599 1.61418 1.63073 1.64435 1.67987 1.72141 1.80010 1.87970 1.88819 1.90297 1.98789 1.99977 2.04170 2.06375 2.09146 2.11260 2.12138 2.18326 2.18550 2.19555 2.26643 2.38721 2.39006 2.50992 2.53169 2.66883 2.69428 2.75602 2.84524 2.92321 2.92533 2.99378 3.10467 3.28791 3.39833 4.01584 4.13129 4.17032 4.30819 4.35128 4.54653 4.72919 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 -0.419660 0.107972 0.279450 -0.635636 0.592960 -0.628415 -0.513555 -0.190012 0.137726 0.133350 0.135820 -1.00000 2.98588740e+00 8.74902073e-01 1.01309784e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.5894 2.2238 0.2575 7.9126 -66.4532 -47.2301 -42.2269 -3.1373 -0.8680 -0.1809 -14.4831 4.7400 9.7432 -3.1373 -0.8680 -0.1809 119.9297 4.1174 -0.9940 1.3792 6.9593 3.2998 6.5885 -2.6837 -0.3430 0.2298 -1319.5662 -162.4290 -47.6310 -30.7150 -27.8167 1.0295 -0.9427 -18.0571 -1.1168 -199.0376 -180.0795 -35.1395 -1.3402 -5.9398 -0.0894 0 -360.1258143 8.854E-9 2.104E-5 -10.7678659,3.5240643,7.2438016,-2.332498,-0.64535,-0.1344996 C01 [X(C4H4N1O2)] 2.9934997 0.8909376 0.1254297 0.000044447 -0.000019606 0.000015824 -0.000007898 0.000011653 0.000002718 -0.000070540 -0.000010499 -0.000016957 0.000026354 0.000015645 0.000003108 0.000029500 0.000038089 -0.000007024 -0.000013541 -0.000032185 0.000002449 -0.000010978 0.000004832 -0.000009845 0.000011050 -0.000015453 0.000030713 -0.000007442 0.000000686 -0.000013425 -0.000003456 0.000002056 -0.000000213 0.000002503 0.000004781 -0.000007348 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:-.8576,.7583,-.0073;-.7534,1.8373,.0153;-2.1385,.2075,-.0639;-3.2302,-.2319,-.1118;.2938,-.0569,.0236;.3873,-1.2925,.0057;1.4597,.7257,.0832;2.6697,-.0172,.1079;2.7141,-.6981,.9666;3.4761,.7189,.1795;2.8003,-.6176,-.8012; Gaussian 09 GINC-KIMIK2172 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:-.8576,.7583,-.0073;-.7534,1.8373,.0153;-2.1385,.2075,-.0639;-3.2302,-.2319,-.1118;.2938,-.0569,.0236;.3873,-1.2925,.0057;1.4597,.7257,.0832;2.6697,-.0172,.1079;2.7141,-.6981,.9666;3.4761,.7189,.1795;2.8003,-.6176,-.8012; 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-42029.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 1.0842 1.3955 1.4111 1.1777 1.2393 1.4055 1.4201 1.0968 1.0941 1.0973 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 11 118.8075 119.7384 121.4539 129.5879 110.8628 119.5493 114.5999 111.8953 106.0914 111.9193 109.6693 107.705 109.5439 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 -2 181.3445 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0117 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 -179.9795 0.0376 0.1502 -179.8327 -179.5694 0.4457 -59.0332 -178.6033 61.9655 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. 0.00373 0.00994 0.01393 0.02018 0.07306 0.08774 0.09048 0.09525 0.09642 0.11723 0.12857 0.14662 0.18070 0.18610 0.18934 0.25653 0.29712 0.32988 0.33048 0.34188 0.36405 0.37365 0.41750 0.45618 0.47830 0.74961 1.13257 Angle between quadratic step and forces= 75.63 degrees. 1 2 0.00082095 0.00000054 0.00000043 0.00000000 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 2.04887 2.63711 2.66654 2.22560 2.34195 2.65605 2.68352 2.07256 2.06764 2.07355 2.07358 2.08983 2.11977 2.26173 1.93492 2.08653 2.00014 1.95294 1.85164 1.95336 1.91409 1.87981 1.91190 3.16506 3.14180 -3.14123 0.00066 0.00262 -3.13867 -3.13408 0.00778 -1.03032 -3.11722 1.08150 0.00001 0.00004 0.00000 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00009 -0.00002 -0.00003 0.00005 -0.00006 0.00003 -0.00008 0.00000 0.00003 -0.00022 0.00002 0.00020 -0.00006 -0.00001 0.00007 0.00002 -0.00002 -0.00004 -0.00005 0.00015 0.00003 -0.00008 0.00010 -0.00014 -0.00003 0.00009 -0.00029 -0.00017 -0.00050 -0.00040 0.00190 0.00175 0.00190 0.00004 0.00009 -0.00002 -0.00003 0.00005 -0.00006 0.00003 -0.00008 0.00000 0.00003 -0.00022 0.00002 0.00020 -0.00006 -0.00001 0.00007 0.00002 -0.00002 -0.00004 -0.00005 0.00015 0.00003 -0.00008 0.00010 -0.00014 -0.00003 0.00009 -0.00029 -0.00017 -0.00050 -0.00040 0.00190 0.00175 0.00190 2.04890 2.63721 2.66653 2.22557 2.34200 2.65599 2.68355 2.07249 2.06764 2.07358 2.07337 2.08985 2.11997 2.26168 1.93491 2.08660 2.00016 1.95292 1.85160 1.95331 1.91425 1.87984 1.91183 3.16516 3.14166 -3.14127 0.00074 0.00233 -3.13885 -3.13458 0.00738 -1.02842 -3.11546 1.08340 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000014 0.002234 0.000821 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.329941e-08 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 -0.0061188576 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion PMMA 3.900000 2.222000 0.000000 1.084213 0.000000 1.395500 2.140348 0.000000 2.573063 3.229875 1.177739 0.000000 1.411074 2.164357 2.448185 3.530903 0.000000 2.399130 3.331196 2.938467 3.771595 1.239304 0.000000 2.319320 2.477519 3.638364 4.790662 1.405520 2.286798 0.000000 3.613381 3.894257 4.816546 5.907893 2.377765 2.616555 1.420057 0.000000 3.978265 4.399619 5.042821 6.059298 2.675536 2.586660 2.093087 1.096753 0.000000 4.337888 4.377941 5.643113 6.779607 3.279219 3.690070 2.018670 1.094148 1.791048 0.000000 3.987986 4.395695 5.061325 6.082073 2.697702 2.632391 2.093782 1.097275 1.771680 1.790093 0.000000 10.1640900 1.3944198 1.2356841 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= 1.05D-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 -360.125814287314 -360.125814287 1 3.569279190205e+02 -1.377390622237e+03 3.978847248097e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=25543388. 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= 3.9000, EpsInf= 2.2220) 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=25289214. 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= 1.04D+02 8.11D+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= 3.14D+01 1.72D+00. 33 vectors produced by pass 2 Test12= 6.28D-15 2.78D-09 XBig12= 3.43D-01 1.01D-01. 33 vectors produced by pass 3 Test12= 6.28D-15 2.78D-09 XBig12= 8.82D-04 8.55D-03. 33 vectors produced by pass 4 Test12= 6.28D-15 2.78D-09 XBig12= 1.43D-06 2.33D-04. 27 vectors produced by pass 5 Test12= 6.28D-15 2.78D-09 XBig12= 1.51D-09 6.89D-06. 6 vectors produced by pass 6 Test12= 6.28D-15 2.78D-09 XBig12= 1.15D-12 2.13D-07. 2 vectors produced by pass 7 Test12= 6.28D-15 2.78D-09 XBig12= 9.54D-16 5.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 200 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.753 1.661 54.439 2.725 0.460 32.748 132.681 6.479 77.963 3.504 0.906 40.628 (Enter /mnt/data/applications/G09/g09/l716.exe) PT327.400S Tue Jul 9 16:34:41 2024 -10.14799 -10.10389 -1.00904 -0.91811 -0.81006 -0.69477 -0.63796 -0.51484 -0.44284 -0.41382 -0.41224 -0.37321 -0.35624 -0.32499 -0.29100 -0.28428 -0.26997 -0.24538 -0.22622 -0.19329 -0.12523 0.09736 0.10836 0.15761 0.19295 0.20114 0.20970 0.21474 0.22734 0.29865 0.33778 0.36599 0.46529 0.49901 0.57425 0.58072 0.60773 0.62947 0.64998 0.67354 0.68166 0.70254 0.73263 0.74087 0.76783 0.78599 0.86914 0.88514 0.89131 0.89906 0.93790 0.94898 0.96506 0.99228 1.05523 1.07046 1.07802 1.12090 1.13822 1.19090 1.25292 1.32248 1.40316 1.42769 1.45210 1.52225 1.58599 1.61418 1.63073 1.64435 1.67987 1.72141 1.80010 1.87970 1.88819 1.90297 1.98789 1.99977 2.04170 2.06375 2.09146 2.11260 2.12138 2.18326 2.18550 2.19555 2.26643 2.38721 2.39006 2.50992 2.53169 2.66883 2.69428 2.75602 2.84524 2.92321 2.92533 2.99378 3.10467 3.28791 3.39833 4.01584 4.13129 4.17032 4.30819 4.35128 4.54653 4.72919 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 -0.419660 0.107972 0.279450 -0.635636 0.592960 -0.628415 -0.513556 -0.190012 0.137726 0.133350 0.135820 -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 -0.311688 0.279450 -0.635636 0.592960 -0.628415 -0.513556 0.216884 -1.00000 2.98588646e+00 8.74902401e-01 1.01309491e-01 1.06753456e+02 1.66102911e+00 5.44393281e+01 2.72536342e+00 4.60316720e-01 3.27481614e+01 -22.9010 -0.0003 0.0008 0.0010 15.1624 33.3971 95.3039 135.0639 142.9336 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 95.1761 134.3703 142.8738 176.3647 314.5633 426.7412 502.5620 539.8926 577.9462 704.1412 742.3663 938.7110 1033.9160 1137.5616 1162.3299 1186.0422 1209.7564 1436.2593 1497.9813 1504.4033 1530.6138 1710.3071 2246.2476 3032.0092 3088.0843 3125.0940 3205.3059 4.4678 2.2157 4.3342 1.7252 4.5579 6.1225 9.3846 1.2016 7.8290 5.5315 11.3993 7.1571 7.2665 6.7615 1.6313 1.2724 1.4532 2.1818 1.3410 1.0562 1.0721 11.3085 12.5050 1.0306 1.1054 1.1042 1.0874 0.0238 0.0236 0.0521 0.0316 0.2657 0.6569 1.3965 0.2064 1.5407 1.6159 3.7014 3.7158 4.5767 5.1552 1.2985 1.0546 1.2530 2.6518 1.7729 1.4084 1.4798 19.4897 37.1749 5.5823 6.2110 6.3539 6.5823 1.1662 2.3513 2.1968 1.7739 14.3321 13.9453 1.2891 59.1621 8.7887 27.1553 38.6534 112.2582 15.9414 299.2456 314.1758 0.7471 12.2349 277.0649 92.3143 3.1374 3.9734 702.2375 494.9693 92.5250 68.2592 56.4956 10.1546 0.01 0.00 -0.23 0.01 0.00 -0.17 0.00 0.00 0.02 -0.01 0.00 0.28 0.01 0.00 -0.17 0.01 0.00 -0.19 0.00 0.00 -0.06 -0.01 0.00 0.30 -0.28 -0.03 0.29 -0.03 0.00 0.58 0.29 0.03 0.32 0.01 -0.08 -0.13 0.03 -0.08 -0.19 -0.03 -0.01 -0.04 -0.08 0.12 0.05 0.01 -0.06 0.02 0.07 -0.06 0.06 -0.02 -0.01 0.13 0.03 0.08 -0.09 -0.02 -0.33 -0.42 -0.04 0.11 0.34 0.17 0.53 -0.37 0.00 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0.044553 -360.049720 -360.042556 -360.041612 -360.081261 52.245 23.764 83.448 0.000 0.000 0.000 0.889 2.981 39.659 0.889 2.981 27.309 50.468 17.802 16.481 1 0.603 1.953 3.551 2 0.613 1.919 2.883 3 0.616 1.910 2.765 4 0.628 1.871 2.367 5 0.702 1.646 1.338 6 0.788 1.412 0.869 7 0.858 1.244 0.652 8 0.895 1.162 0.566 9 0.934 1.079 0.489 0.321321e-20 -20.493060 -47.187015 0.322033e+15 14.507901 33.405676 0.406163e-33 -33.391300 -76.886309 1 0.215826e+01 0.334103 0.769301 2 0.151550e+01 0.180557 0.415747 3 0.142207e+01 0.152921 0.352114 4 0.114025e+01 0.057001 0.131250 5 0.599528e+00 -0.222191 -0.511613 6 0.409337e+00 -0.387919 -0.893217 7 0.326286e+00 -0.486401 -1.119980 8 0.293486e+00 -0.532412 -1.225924 9 0.264204e+00 -0.578061 -1.331035 0.407063e+02 1.609662 3.706383 1 0.271542e+01 0.433837 0.998946 2 0.209585e+01 0.321361 0.739961 3 0.200741e+01 0.302636 0.696845 4 0.174506e+01 0.241811 0.556789 5 0.128066e+01 0.107435 0.247377 6 0.114619e+01 0.059255 0.136440 7 0.109704e+01 0.040224 0.092620 8 0.107977e+01 0.033332 0.076749 9 0.106551e+01 0.027558 0.063455 0.100000e+01 0.000000 0.000000 0.381465e+08 7.581455 17.456946 0.207388e+06 5.316784 12.242348 Opt freq ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.5894 2.2238 0.2575 7.9126 -66.4532 -47.2301 -42.2269 -3.1373 -0.8680 -0.1809 -14.4831 4.7400 9.7432 -3.1373 -0.8680 -0.1809 119.9297 4.1174 -0.9940 1.3792 6.9593 3.2998 6.5885 -2.6837 -0.3430 0.2298 -1319.5662 -162.4290 -47.6310 -30.7150 -27.8167 1.0295 -0.9427 -18.0571 -1.1168 -199.0376 -180.0795 -35.1395 -1.3402 -5.9398 -0.0894 0 -360.1258143 3.322E-9 2.107E-5 0.0760945 0.0832581 C01 [X(C4H4N1O2)] 2.9934988 0.8909379 0.1254294 -1.8234782 0.2463968 -0.0398872 0.1856905 -0.1984183 0.0140041 -0.0426304 0.0169199 -0.6046781 0.0048743 -0.0258588 -0.0079182 -0.0203172 -0.1154961 -0.0063457 -0.0077381 -0.0068088 0.2035157 1.8264958 0.2292739 0.0606589 0.7542236 0.0581879 0.0252067 0.0729928 0.0056459 0.2367068 -1.5121804 -0.0676366 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