Gaussian 09 GINC-KIMIK2117 EGARCIAP Opt freq EM64L-G09RevD.01 14-May-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=methylbutanoate,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-25744.inp" -scrdir="/scratch/" nprocshared=8 mem=22GB #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=methylbutanoate,pcm) 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=132,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=132/2 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=132,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5,53=132/2 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) 0.00677 0.01356 0.01393 0.02487 0.07600 0.09209 0.09832 0.10253 0.10511 0.15300 0.15618 0.16063 0.16110 0.19214 0.23187 0.24339 0.25241 0.31993 0.34330 0.34537 0.34652 0.34910 0.36746 0.42859 0.51315 0.87306 1.23820 -4.96180033e-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 2.04872 2.63600 2.66761 2.22591 2.34301 2.65033 2.68622 2.07218 2.06689 2.07296 2.07496 2.09174 2.11649 2.25764 1.93659 2.08896 2.00289 1.95200 1.85092 1.95230 1.91415 1.88190 1.91244 3.16121 3.14187 -3.14082 0.00083 0.00304 -3.13850 -3.13340 0.00825 -1.03551 -3.12149 1.07760 0.00002 0.00008 0.00008 -0.00004 0.00005 0.00005 0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00003 0.00003 0.00001 -0.00004 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00008 0.00002 -0.00005 -0.00001 -0.00015 -0.00012 -0.00004 -0.00001 0.00009 0.00009 0.00009 0.00003 0.00012 0.00017 -0.00002 0.00000 0.00021 0.00000 -0.00003 0.00001 0.00006 -0.00006 0.00005 0.00001 0.00018 -0.00001 -0.00017 -0.00014 0.00002 0.00014 -0.00003 0.00005 -0.00004 -0.00013 0.00001 -0.00010 -0.00050 -0.00030 -0.00057 -0.00036 -0.00043 -0.00025 0.00161 0.00145 0.00154 0.00002 0.00010 0.00013 -0.00001 0.00000 0.00023 -0.00001 -0.00004 0.00001 0.00006 -0.00005 0.00005 0.00000 0.00018 -0.00002 -0.00016 -0.00014 0.00002 0.00014 -0.00003 0.00005 -0.00005 -0.00013 -0.00007 -0.00007 -0.00055 -0.00031 -0.00072 -0.00049 -0.00047 -0.00026 0.00169 0.00154 0.00163 2.04874 2.63610 2.66774 2.22590 2.34301 2.65056 2.68621 2.07215 2.06691 2.07302 2.07491 2.09178 2.11649 2.25782 1.93657 2.08880 2.00275 1.95202 1.85106 1.95227 1.91419 1.88186 1.91231 3.16114 3.14180 -3.14137 0.00052 0.00232 -3.13899 -3.13386 0.00799 -1.03382 -3.11996 1.07923 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000029 0.001549 0.000648 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.322073e-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 1.0841 1.3949 1.4116 1.1779 1.2399 1.4025 1.4215 1.0966 1.0938 1.097 -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 11 118.8864 119.8476 121.2659 129.3532 110.9582 119.6886 114.7571 111.8414 106.0501 111.8587 109.6725 107.8252 109.5749 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -1 181.124 -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 -179.9555 0.0477 0.174 -179.8228 -179.5304 0.4724 -59.3303 -178.8484 -DE/DX = 0.0|-DE/DX = 0.0|-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 MethylButanoate 5.560700 1.925989 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 -10.15755 -10.11592 -1.04569 -0.95043 -0.82472 -0.69971 -0.63596 -0.52181 -0.45034 -0.43633 -0.41776 -0.38629 -0.36683 -0.34627 -0.31005 -0.29295 -0.28051 -0.25959 -0.25034 -0.20920 -0.12700 0.09319 0.10488 0.14243 0.15682 0.18130 0.18929 0.20191 0.22010 0.28365 0.32132 0.36715 0.41782 0.45660 0.54945 0.56515 0.59631 0.60901 0.63960 0.65193 0.65709 0.67062 0.70809 0.75285 0.76555 0.78933 0.82573 0.86592 0.87871 0.89124 0.91463 0.93532 0.94878 0.97408 1.01821 1.02902 1.05066 1.10668 1.13503 1.15650 1.23719 1.30003 1.32403 1.42000 1.46276 1.50708 1.57145 1.59865 1.59928 1.63211 1.66329 1.70512 1.73322 1.80056 1.87426 1.89543 1.96683 2.00577 2.02213 2.05238 2.05428 2.08263 2.10932 2.15264 2.17780 2.21297 2.24073 2.34085 2.34371 2.45168 2.49986 2.64371 2.72239 2.75230 2.82288 2.85407 2.89903 2.99250 3.10132 3.17915 3.32512 4.00623 4.06675 4.13246 4.27757 4.31845 4.48676 4.67330 9.0202 1.7824 0.5132 9.2089 -64.2123 -47.5928 -43.1954 -2.7953 2.2227 0.5898 -12.5455 4.0740 8.4714 -2.7953 2.2227 0.5898 124.6527 3.1989 2.4303 4.1545 8.2526 -7.5955 9.6464 -3.4041 2.3091 -2.2564 -1278.0392 -166.7991 -59.8006 -31.9680 37.2107 3.8300 2.1021 -0.6959 3.9497 -198.3741 -181.9387 -38.3707 6.3745 0.6156 0.7606 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,.762,-.0073;-.7549,1.841,.0155;-2.1365,.2079,-.0645;-3.2254,-.2387,-.113;.2937,-.0542,.0237;.3816,-1.2908,.005;1.4589,.7241,.0841;2.6705,-.0189,.1083;2.7165,-.6963,.9694;3.4758,.7181,.1761;2.7986,-.6208,-.7997; 0.000000 1.084133 0.000000 1.394914 2.140609 0.000000 2.572690 3.231846 1.177900 0.000000 1.411637 2.165967 2.445912 3.526592 0.000000 2.397841 3.331634 2.931135 3.759107 1.239867 0.000000 2.318623 2.480516 3.635290 4.786245 1.402494 2.286213 0.000000 3.615342 3.898851 4.815431 5.904107 2.378521 2.620610 1.421486 0.000000 3.981825 4.404372 5.043617 6.056972 2.678872 2.595270 2.093531 1.096553 0.000000 4.337574 4.380180 5.640615 6.775346 3.278023 3.693154 2.019067 1.093753 1.790597 0.000000 3.988539 4.399185 5.057968 6.075070 2.697001 2.634142 2.094060 1.096965 1.772624 1.789858 0.000000 10.1613119 1.3966600 1.2374126 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 3.54880582e+00 7.01268192e-01 2.01928102e-01 1 2 3 4 5 6 7 8 9 10 11 6 1 6 7 6 8 8 6 1 1 1 0.013746598 -0.048052102 0.017052408 -0.008997402 -0.003107877 -0.000783586 0.074447429 0.039040644 -0.013644571 -0.034220619 -0.016045113 0.005009488 -0.084703284 0.051308328 -0.009115723 0.010738959 -0.034384247 -0.000807001 0.033835012 0.009668769 0.003732290 -0.011124777 0.005110028 -0.002019365 0.001493930 -0.001440712 0.000163027 0.001970601 0.000090928 0.000230301 0.002813554 -0.002188647 0.000182731 0.084703284 0.027081288 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -360.133078090460 -360.133081617486 -0.000003527026 -360.133081541203 0.000000076283 -360.133081688683 -0.000000147480 -360.133081693412 -0.000000004729 -360.133081694078 -0.000000000666 -360.133081694173 -0.000000000095 -360.133081694183 -0.000000000010 -360.133081694 8 3.569300110177e+02 -1.377556778424e+03 3.979720530285e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=25541578. IVT= 306141 IEndB= 306141 NGot= 2952790016 MDV= 2931737415 LenX= 2931737415 LenY= 2931724205 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) PT887.200S 2024-05-14T12:20:23.000 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 -0.468692 0.092455 0.250557 -0.623915 0.561939 -0.589566 -0.470896 -0.212861 0.155969 0.152482 0.152527 -1.00000 -10.16124 -10.11627 -1.02120 -0.93027 -0.82332 -0.70679 -0.64936 -0.52625 -0.45440 -0.42623 -0.42297 -0.38489 -0.36778 -0.33714 -0.30225 -0.29767 -0.28312 -0.25857 -0.23809 -0.20585 -0.13802 0.08463 0.09539 0.14874 0.18234 0.19255 0.19866 0.20349 0.21605 0.28641 0.32581 0.35437 0.45287 0.48648 0.56363 0.56903 0.59632 0.61707 0.63791 0.66060 0.66902 0.68910 0.71924 0.72800 0.75517 0.77470 0.85629 0.87197 0.88161 0.88897 0.92485 0.93673 0.95469 0.98138 1.04291 1.05814 1.06465 1.10844 1.12619 1.17892 1.24103 1.31115 1.39046 1.41602 1.43976 1.50976 1.57419 1.60154 1.61776 1.63146 1.66783 1.70864 1.78708 1.86660 1.87544 1.89167 1.97618 1.98664 2.02965 2.05180 2.07876 2.10007 2.11005 2.17178 2.17397 2.18319 2.25479 2.37494 2.37883 2.49734 2.52093 2.65735 2.68190 2.74465 2.83208 2.90990 2.91271 2.98094 3.09348 3.27487 3.38565 4.00346 4.11767 4.15947 4.29793 4.33976 4.53211 4.71557 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 -0.422636 0.111973 0.277433 -0.638213 0.593233 -0.631833 -0.513180 -0.193161 0.139601 0.138589 0.138195 -1.00000 3.05042307e+00 9.04616119e-01 1.04969356e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.7534 2.2993 0.2668 8.0916 -66.1887 -47.2128 -42.2125 -3.2364 -0.8734 -0.1872 -14.3174 4.6586 9.6588 -3.2364 -0.8734 -0.1872 121.4799 4.3513 -0.9592 1.5661 7.3832 3.3912 6.7194 -2.6657 -0.3278 0.2465 -1313.3762 -162.3355 -47.6065 -31.7365 -27.9406 0.5855 -0.9776 -18.1634 -1.1584 -198.6533 -179.6605 -35.1569 -1.3899 -5.9865 -0.2483 0 -360.1330817 7.178E-9 3.212E-5 -10.644628,3.4635447,7.1810833,-2.406154,-0.6493781,-0.1391729 C01 [X(C4H4N1O2)] 3.0579232 0.9201298 0.1288593 0.000032506 0.000038308 0.000029495 -0.000014600 0.000023223 0.000005911 -0.000120847 -0.000019850 -0.000032289 0.000034695 0.000018119 0.000011159 -0.000003441 -0.000019237 -0.000036755 0.000028183 -0.000047494 0.000029968 0.000038086 0.000026416 -0.000019211 -0.000002797 -0.000006146 0.000053894 -0.000008315 -0.000001176 -0.000017987 0.000010311 -0.000009384 -0.000005249 0.000006219 -0.000002780 -0.000018935 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,.762,-.0073;-.7549,1.841,.0155;-2.1365,.2079,-.0645;-3.2254,-.2387,-.113;.2937,-.0542,.0237;.3816,-1.2908,.005;1.4589,.7241,.0841;2.6705,-.0189,.1083;2.7165,-.6963,.9694;3.4758,.7181,.1761;2.7986,-.6208,-.7997; Gaussian 09 GINC-KIMIK2117 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,.762,-.0073;-.7549,1.841,.0155;-2.1365,.2079,-.0645;-3.2254,-.2387,-.113;.2937,-.0542,.0237;.3816,-1.2908,.005;1.4589,.7241,.0841;2.6705,-.0189,.1083;2.7165,-.6963,.9694;3.4758,.7181,.1761;2.7986,-.6208,-.7997; 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-25745.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 1.0841 1.3949 1.4116 1.1779 1.2399 1.4025 1.4215 1.0966 1.0938 1.097 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 11 118.8864 119.8476 121.2659 129.3532 110.9582 119.6886 114.7571 111.8414 106.0501 111.8587 109.6725 107.8252 109.5749 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 -2 181.124 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0161 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 -179.9555 0.0477 0.174 -179.8228 -179.5304 0.4724 -59.3303 -178.8484 61.7422 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. 0.00372 0.00997 0.01386 0.01992 0.07337 0.08756 0.09028 0.09604 0.09675 0.11691 0.12866 0.14655 0.18174 0.18613 0.18956 0.25611 0.29594 0.33053 0.33126 0.34276 0.36427 0.37334 0.41694 0.45414 0.47781 0.74657 1.13091 Angle between quadratic step and forces= 76.47 degrees. 1 2 3 0.00144026 0.00000177 0.00000000 0.00000139 0.00000001 0.00000001 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 2.04872 2.63600 2.66761 2.22591 2.34301 2.65033 2.68622 2.07218 2.06689 2.07296 2.07496 2.09174 2.11649 2.25764 1.93659 2.08896 2.00289 1.95200 1.85092 1.95230 1.91415 1.88190 1.91244 3.16121 3.14187 -3.14082 0.00083 0.00304 -3.13850 -3.13340 0.00825 -1.03551 -3.12149 1.07760 0.00002 0.00008 0.00008 -0.00004 0.00005 0.00005 0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00003 0.00003 0.00001 -0.00004 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00001 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 0.00005 0.00020 0.00012 -0.00004 0.00004 0.00019 0.00002 -0.00011 0.00001 0.00009 -0.00025 0.00008 0.00017 0.00014 -0.00003 -0.00010 -0.00013 0.00001 0.00010 -0.00008 0.00019 -0.00002 -0.00021 0.00002 -0.00022 -0.00056 -0.00021 -0.00107 -0.00072 -0.00094 -0.00063 0.00363 0.00333 0.00356 0.00005 0.00020 0.00012 -0.00004 0.00004 0.00019 0.00002 -0.00011 0.00001 0.00009 -0.00025 0.00008 0.00017 0.00014 -0.00003 -0.00010 -0.00013 0.00001 0.00010 -0.00008 0.00019 -0.00002 -0.00021 0.00002 -0.00022 -0.00056 -0.00021 -0.00107 -0.00072 -0.00094 -0.00063 0.00363 0.00333 0.00356 2.04877 2.63620 2.66773 2.22587 2.34305 2.65052 2.68624 2.07208 2.06691 2.07305 2.07471 2.09182 2.11666 2.25777 1.93655 2.08886 2.00276 1.95201 1.85103 1.95222 1.91434 1.88189 1.91224 3.16123 3.14165 -3.14138 0.00062 0.00197 -3.13922 -3.13434 0.00762 -1.03188 -3.11816 1.08117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000029 0.003796 0.001440 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.269325e-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 -0.0061210653 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion MethylButanoate 5.560700 1.925989 0.000000 1.084133 0.000000 1.394914 2.140609 0.000000 2.572690 3.231846 1.177900 0.000000 1.411637 2.165967 2.445912 3.526592 0.000000 2.397841 3.331634 2.931135 3.759107 1.239867 0.000000 2.318623 2.480516 3.635290 4.786245 1.402494 2.286213 0.000000 3.615342 3.898851 4.815431 5.904107 2.378521 2.620610 1.421486 0.000000 3.981825 4.404372 5.043617 6.056972 2.678872 2.595270 2.093531 1.096553 0.000000 4.337574 4.380180 5.640615 6.775346 3.278023 3.693154 2.019067 1.093753 1.790597 0.000000 3.988539 4.399185 5.057968 6.075070 2.697001 2.634142 2.094060 1.096965 1.772624 1.789858 0.000000 10.1613119 1.3966600 1.2374126 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 -360.133081694179 -360.133081694 1 3.569300085834e+02 -1.377556783789e+03 3.979720608273e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=25541578. IVT= 306141 IEndB= 306141 NGot= 2952790016 MDV= 2931737415 LenX= 2931737415 LenY= 2931724205 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= 5.5607, EpsInf= 1.9260) 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= 2952789789 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=25289213. 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= 3.07D+01 1.71D+00. 33 vectors produced by pass 2 Test12= 6.28D-15 2.78D-09 XBig12= 3.32D-01 1.00D-01. 33 vectors produced by pass 3 Test12= 6.28D-15 2.78D-09 XBig12= 8.62D-04 8.55D-03. 33 vectors produced by pass 4 Test12= 6.28D-15 2.78D-09 XBig12= 1.40D-06 2.25D-04. 27 vectors produced by pass 5 Test12= 6.28D-15 2.78D-09 XBig12= 1.50D-09 6.82D-06. 6 vectors produced by pass 6 Test12= 6.28D-15 2.78D-09 XBig12= 1.13D-12 2.11D-07. 2 vectors produced by pass 7 Test12= 6.28D-15 2.78D-09 XBig12= 9.60D-16 5.87D-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 65.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.683 1.923 55.717 2.813 0.483 33.360 132.426 6.915 77.920 3.547 0.934 40.599 (Enter /mnt/data/applications/G09/g09/l716.exe) PT259.300S 2024-05-14T12:20:57.000 -10.16124 -10.11627 -1.02120 -0.93027 -0.82332 -0.70679 -0.64936 -0.52625 -0.45440 -0.42623 -0.42297 -0.38489 -0.36778 -0.33714 -0.30225 -0.29767 -0.28312 -0.25857 -0.23809 -0.20585 -0.13802 0.08463 0.09539 0.14874 0.18234 0.19255 0.19866 0.20349 0.21605 0.28641 0.32581 0.35437 0.45287 0.48648 0.56363 0.56903 0.59632 0.61707 0.63791 0.66060 0.66902 0.68910 0.71924 0.72800 0.75517 0.77470 0.85629 0.87197 0.88161 0.88897 0.92485 0.93673 0.95469 0.98138 1.04291 1.05814 1.06465 1.10844 1.12619 1.17892 1.24103 1.31115 1.39046 1.41602 1.43976 1.50976 1.57419 1.60154 1.61776 1.63146 1.66783 1.70864 1.78708 1.86660 1.87544 1.89167 1.97618 1.98664 2.02965 2.05180 2.07876 2.10007 2.11005 2.17178 2.17397 2.18319 2.25479 2.37494 2.37883 2.49734 2.52093 2.65735 2.68190 2.74465 2.83208 2.90990 2.91271 2.98094 3.09348 3.27487 3.38565 4.00346 4.11767 4.15947 4.29793 4.33976 4.53211 4.71557 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 -0.422636 0.111974 0.277432 -0.638213 0.593233 -0.631833 -0.513179 -0.193162 0.139601 0.138589 0.138195 -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 -0.310662 0.277432 -0.638213 0.593233 -0.631833 -0.513179 0.223223 -1.00000 3.05042367e+00 9.04615838e-01 1.04969378e-01 1.08682782e+02 1.92348957e+00 5.57165997e+01 2.81346705e+00 4.82681088e-01 3.33596964e+01 -18.1605 -0.0008 0.0003 0.0010 13.3635 29.9173 95.7158 135.6945 142.1422 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 95.6032 135.1804 142.0905 176.2823 313.5052 425.8333 503.0455 538.1527 578.3892 706.0662 742.4713 940.3030 1033.3405 1137.4200 1162.3030 1185.6323 1209.7369 1435.5225 1497.8918 1503.9998 1529.3430 1704.3749 2244.2437 3034.8575 3091.9472 3130.0290 3206.7887 4.5512 2.1892 4.4742 1.7098 4.5517 6.1289 9.3758 1.2088 7.5758 5.5475 11.3903 7.0809 7.2963 5.6147 1.7141 1.2715 1.4530 2.2023 1.3321 1.0566 1.0738 11.2903 12.5015 1.0307 1.1057 1.1042 1.0875 0.0245 0.0236 0.0532 0.0313 0.2636 0.6548 1.3979 0.2063 1.4932 1.6294 3.6995 3.6887 4.5903 4.2797 1.3643 1.0531 1.2528 2.6739 1.7609 1.4082 1.4797 19.3235 37.0981 5.5933 6.2278 6.3740 6.5893 1.3141 2.6163 2.1735 1.8044 15.1984 14.9998 1.2573 62.6304 8.5842 26.0655 40.2476 108.5224 19.4110 269.0667 376.0604 0.8725 13.7514 297.3378 97.9780 3.8791 3.2812 725.9754 522.5981 90.3626 68.2244 54.2959 9.2252 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 -0.01 0.31 -0.03 0.00 0.56 0.28 0.01 0.34 0.01 -0.07 -0.14 0.03 -0.07 -0.20 -0.02 -0.01 -0.04 -0.08 0.11 0.05 0.01 -0.06 0.01 0.06 -0.05 0.06 -0.02 -0.01 0.13 0.03 0.07 -0.09 -0.02 -0.34 -0.42 -0.03 0.10 0.35 0.17 0.52 -0.37 0.00 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0.092394 8 0.108050e+01 0.033624 0.077422 9 0.106536e+01 0.027497 0.063315 0.100000e+01 0.000000 0.000000 0.381465e+08 7.581455 17.456946 0.207105e+06 5.316191 12.240983 Opt freq ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.7534 2.2993 0.2668 8.0916 -66.1887 -47.2128 -42.2125 -3.2364 -0.8734 -0.1872 -14.3174 4.6586 9.6588 -3.2364 -0.8734 -0.1872 121.4799 4.3513 -0.9592 1.5661 7.3832 3.3912 6.7194 -2.6657 -0.3278 0.2465 -1313.3761 -162.3355 -47.6065 -31.7365 -27.9406 0.5855 -0.9776 -18.1634 -1.1584 -198.6533 -179.6605 -35.1569 -1.3899 -5.9865 -0.2483 0 -360.1330817 4.226E-9 3.211E-5 0.0761007 0.0832653 C01 [X(C4H4N1O2)] 3.0579238 0.9201296 0.1288594 -1.8672743 0.2458694 -0.0417492 0.1882891 -0.2076058 0.0142791 -0.0443494 0.0173265 -0.6153334 0.0069 -0.025076 -0.0081089 -0.0194261 -0.1116945 -0.006411 -0.007996 -0.007038 0.2089368 1.8811279 0.2445208 0.0635902 0.7845474 0.0679061 0.0266096 0.0760592 0.0062051 0.2434058 -1.5457332 -0.0736922 -0.0374526 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