Gaussian 09 GINC-KIMIK2175 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=methylpropanoate,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-41264.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p opt freq=noraman b3lyp 6-31g(d) scrf=(solvent=methylpropanoate,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=136,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=136/2 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=136,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5,53=136/2 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) 0.00684 0.01354 0.01393 0.02479 0.07594 0.09240 0.09837 0.10255 0.10512 0.15312 0.15603 0.16064 0.16109 0.19200 0.23191 0.24285 0.25229 0.31969 0.34329 0.34537 0.34652 0.34908 0.36726 0.42885 0.51433 0.87283 1.23658 -5.12182375e-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 2.04869 2.63579 2.66785 2.22597 2.34324 2.64919 2.68678 2.07210 2.06674 2.07286 2.07525 2.09214 2.11579 2.25683 1.93694 2.08942 2.00343 1.95181 1.85081 1.95208 1.91417 1.88234 1.91252 3.16037 3.14185 -3.14084 0.00082 0.00300 -3.13853 -3.13338 0.00827 -1.03622 -3.12205 1.07715 0.00002 0.00009 0.00009 -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 -0.00001 -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 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00002 -0.00007 -0.00003 -0.00017 -0.00013 -0.00002 0.00001 0.00004 0.00004 0.00005 0.00003 0.00012 0.00017 -0.00002 0.00000 0.00021 -0.00001 -0.00003 0.00001 0.00006 -0.00006 0.00005 0.00001 0.00017 -0.00001 -0.00016 -0.00014 0.00002 0.00014 -0.00004 0.00004 -0.00004 -0.00012 0.00001 -0.00008 -0.00048 -0.00029 -0.00057 -0.00039 -0.00043 -0.00026 0.00160 0.00145 0.00153 0.00002 0.00011 0.00015 -0.00001 0.00000 0.00022 -0.00001 -0.00003 0.00001 0.00006 -0.00005 0.00005 0.00000 0.00018 -0.00002 -0.00016 -0.00013 0.00002 0.00013 -0.00003 0.00004 -0.00004 -0.00013 -0.00009 -0.00006 -0.00055 -0.00032 -0.00074 -0.00051 -0.00045 -0.00025 0.00164 0.00149 0.00158 2.04871 2.63589 2.66799 2.22596 2.34324 2.64941 2.68678 2.07207 2.06676 2.07292 2.07520 2.09220 2.11579 2.25700 1.93692 2.08926 2.00330 1.95183 1.85094 1.95205 1.91421 1.88229 1.91239 3.16028 3.14180 -3.14139 0.00050 0.00226 -3.13904 -3.13383 0.00802 -1.03458 -3.12056 1.07873 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000030 0.001557 0.000625 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.309084e-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 1.3948 1.4118 1.1779 1.24 1.4019 1.4218 1.0965 1.0937 1.0969 -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 11 118.9031 119.871 121.2257 129.3066 110.9783 119.7151 114.7882 111.8304 106.0433 111.8459 109.6737 107.8499 109.5793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -1 181.0759 -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 -179.957 0.047 0.1717 -179.8243 -179.5296 0.474 -59.3711 -178.8803 -DE/DX = 0.0|-DE/DX = 0.0|-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 MethylPropanoate 6.077700 1.897506 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 -10.16035 -10.11853 -1.04800 -0.95293 -0.82754 -0.70180 -0.63840 -0.52395 -0.45259 -0.43832 -0.42032 -0.38869 -0.36908 -0.34856 -0.31234 -0.29575 -0.28329 -0.26237 -0.25271 -0.21178 -0.12970 0.09059 0.10216 0.14076 0.15462 0.17904 0.18777 0.20013 0.21772 0.28096 0.31881 0.36461 0.41529 0.45400 0.54761 0.56304 0.59386 0.60658 0.63703 0.64938 0.65456 0.66811 0.70534 0.75014 0.76296 0.78699 0.82302 0.86359 0.87686 0.88904 0.91194 0.93279 0.94667 0.97205 1.01593 1.02642 1.04822 1.10422 1.13258 1.15387 1.23480 1.29758 1.32158 1.41746 1.46041 1.50457 1.56909 1.59593 1.59655 1.62941 1.66087 1.70259 1.73066 1.79807 1.87165 1.89288 1.96431 2.00319 2.01941 2.05032 2.05178 2.07999 2.10678 2.15055 2.17552 2.21038 2.23817 2.33888 2.34170 2.44919 2.49742 2.64131 2.71989 2.74981 2.82013 2.85136 2.89644 2.98999 3.09880 3.17661 3.32241 4.00391 4.06401 4.12976 4.27556 4.31608 4.48416 4.67063 9.0492 1.7919 0.5156 9.2393 -64.1797 -47.5872 -43.1945 -2.8001 2.2276 0.5910 -12.5259 4.0666 8.4592 -2.8001 2.2276 0.5910 124.9968 3.2361 2.4338 4.1762 8.2908 -7.5846 9.6715 -3.4024 2.3127 -2.2559 -1277.5052 -166.7544 -59.7971 -31.9795 37.2940 3.8153 2.1022 -0.6895 3.9513 -198.3245 -181.9104 -38.3670 6.3926 0.6227 0.7553 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:-.8577,.7628,-.0073;-.7552,1.8418,.0154;-2.1361,.208,-.0646;-3.2244,-.2402,-.1131;.2937,-.0536,.0238;.3804,-1.2904,.005;1.4587,.7238,.0842;2.6706,-.0192,.1084;2.7168,-.696,.9699;3.4758,.7178,.1756;2.7984,-.6214,-.7995; 0.000000 1.084118 0.000000 1.394799 2.140674 0.000000 2.572619 3.232280 1.177933 0.000000 1.411764 2.166319 2.445440 3.525675 0.000000 2.397606 3.331754 2.929643 3.756505 1.239988 0.000000 2.318512 2.481180 3.634682 4.785341 1.401891 2.286089 0.000000 3.615769 3.899846 4.815205 5.903295 2.378680 2.621398 1.421785 0.000000 3.982438 4.405306 5.043601 6.056248 2.679403 2.596734 2.093625 1.096508 0.000000 4.337567 4.380738 5.640140 6.774478 3.277802 3.693746 2.019176 1.093674 1.790509 0.000000 3.988792 4.400018 5.057426 6.073755 2.696999 2.634691 2.094122 1.096909 1.772822 1.789797 0.000000 10.1605642 1.3971258 1.2377693 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 3.56023039e+00 7.04994019e-01 2.02833928e-01 1 2 3 4 5 6 7 8 9 10 11 6 1 6 7 6 8 8 6 1 1 1 0.013634873 -0.048043465 0.017053813 -0.009009894 -0.003114978 -0.000793579 0.074559549 0.039119319 -0.013644153 -0.034252366 -0.016099393 0.005012902 -0.084344465 0.051481147 -0.009047646 0.010608186 -0.034447106 -0.000832059 0.033480291 0.009558731 0.003668407 -0.010927759 0.005051772 -0.002004457 0.001495172 -0.001411216 0.000167485 0.001949540 0.000062173 0.000225926 0.002806872 -0.002156983 0.000193362 0.084344465 0.027052675 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -360.134544338407 -360.134547817366 -0.000003478959 -360.134547739954 0.000000077412 -360.134547888094 -0.000000148141 -360.134547892828 -0.000000004734 -360.134547893489 -0.000000000661 -360.134547893588 -0.000000000099 -360.134547893591 -0.000000000002 -360.134547894 8 3.569303399519e+02 -1.377589646212e+03 3.979894876548e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=25540864. 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) PT1689.900S 2024-05-10T11:00:42.000 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 -0.469594 0.093296 0.250230 -0.624326 0.562080 -0.590025 -0.470995 -0.213300 0.156259 0.153435 0.152940 -1.00000 -10.16391 -10.11876 -1.02362 -0.93270 -0.82598 -0.70919 -0.65163 -0.52852 -0.45671 -0.42871 -0.42511 -0.38724 -0.37007 -0.33956 -0.30449 -0.30036 -0.28576 -0.26123 -0.24046 -0.20838 -0.14058 0.08207 0.09278 0.14699 0.18023 0.19086 0.19641 0.20126 0.21385 0.28395 0.32341 0.35204 0.45038 0.48397 0.56153 0.56667 0.59407 0.61459 0.63549 0.65801 0.66649 0.68640 0.71655 0.72542 0.75263 0.77246 0.85369 0.86928 0.87973 0.88698 0.92223 0.93429 0.95261 0.97922 1.04044 1.05567 1.06197 1.10594 1.12378 1.17654 1.23864 1.30887 1.38792 1.41368 1.43729 1.50725 1.57183 1.59900 1.61516 1.62885 1.66543 1.70608 1.78447 1.86397 1.87288 1.88940 1.97383 1.98399 2.02723 2.04942 2.07621 2.09756 2.10778 2.16948 2.17168 2.18071 2.25247 2.37248 2.37661 2.49479 2.51877 2.65503 2.67941 2.74238 2.82943 2.90722 2.91017 2.97835 3.09123 3.27223 3.38309 4.00098 4.11492 4.15729 4.29588 4.33744 4.52918 4.71282 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 -0.423250 0.112830 0.277006 -0.638748 0.593287 -0.632559 -0.513101 -0.193795 0.139993 0.139671 0.138664 -1.00000 3.06367963e+00 9.10989871e-01 1.05604171e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.7871 2.3155 0.2684 8.1285 -66.1335 -47.2092 -42.2096 -3.2581 -0.8732 -0.1877 -14.2828 4.6416 9.6412 -3.2581 -0.8732 -0.1877 121.7966 4.4005 -0.9528 1.6044 7.4743 3.4075 6.7460 -2.6619 -0.3254 0.2504 -1312.0777 -162.3170 -47.5999 -31.9624 -27.9421 0.4876 -0.9786 -18.1750 -1.1611 -198.5777 -179.5730 -35.1608 -1.3967 -5.9921 -0.2821 0 -360.1345479 7.165E-9 3.273E-5 -10.6188927,3.450916,7.1679767,-2.4223547,-0.6492001,-0.139561 C01 [X(C4H4N1O2)] 3.0711695 0.9264056 0.1294551 0.000032063 0.000041442 0.000028710 -0.000014581 0.000024311 0.000004811 -0.000125283 -0.000019513 -0.000031200 0.000035337 0.000017886 0.000010934 0.000001489 -0.000022729 -0.000035176 0.000026938 -0.000047886 0.000030441 0.000039170 0.000026902 -0.000020071 -0.000002981 -0.000006360 0.000053085 -0.000008128 -0.000000907 -0.000017413 0.000010310 -0.000009559 -0.000005664 0.000005665 -0.000003588 -0.000018455 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:-.8577,.7628,-.0073;-.7552,1.8418,.0154;-2.1361,.208,-.0646;-3.2244,-.2402,-.1131;.2937,-.0536,.0238;.3804,-1.2904,.005;1.4587,.7238,.0841;2.6706,-.0192,.1084;2.7168,-.696,.9699;3.4758,.7178,.1756;2.7984,-.6214,-.7995; Gaussian 09 GINC-KIMIK2175 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:-.8577,.7628,-.0073;-.7552,1.8418,.0154;-2.1361,.208,-.0646;-3.2244,-.2402,-.1131;.2937,-.0536,.0238;.3804,-1.2904,.005;1.4587,.7238,.0842;2.6706,-.0192,.1084;2.7168,-.696,.9699;3.4758,.7178,.1756;2.7984,-.6214,-.7995; 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-41265.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 1.3948 1.4118 1.1779 1.24 1.4019 1.4218 1.0965 1.0937 1.0969 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 11 118.9031 119.871 121.2257 129.3066 110.9783 119.7151 114.7882 111.8304 106.0433 111.8459 109.6737 107.8499 109.5793 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 -2 181.0759 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0149 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 -179.957 0.047 0.1717 -179.8243 -179.5296 0.474 -59.3711 -178.8803 61.7164 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 0.00998 0.01384 0.01984 0.07341 0.08752 0.09023 0.09607 0.09702 0.11689 0.12866 0.14649 0.18191 0.18613 0.18959 0.25599 0.29561 0.33066 0.33142 0.34294 0.36431 0.37327 0.41681 0.45373 0.47770 0.74586 1.13055 Angle between quadratic step and forces= 76.71 degrees. 1 2 3 0.00141892 0.00000171 0.00000000 0.00000135 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 2.04869 2.63579 2.66785 2.22597 2.34324 2.64919 2.68678 2.07210 2.06674 2.07286 2.07525 2.09214 2.11579 2.25683 1.93694 2.08942 2.00343 1.95181 1.85081 1.95208 1.91417 1.88234 1.91252 3.16037 3.14185 -3.14084 0.00082 0.00300 -3.13853 -3.13338 0.00827 -1.03622 -3.12205 1.07715 0.00002 0.00009 0.00009 -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 -0.00001 -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 0.00006 0.00020 0.00014 -0.00004 0.00004 0.00019 0.00002 -0.00011 0.00001 0.00009 -0.00025 0.00009 0.00017 0.00013 -0.00003 -0.00010 -0.00013 0.00001 0.00010 -0.00008 0.00019 -0.00002 -0.00020 0.00000 -0.00020 -0.00055 -0.00021 -0.00110 -0.00076 -0.00092 -0.00061 0.00360 0.00330 0.00353 0.00006 0.00020 0.00014 -0.00004 0.00004 0.00019 0.00002 -0.00011 0.00001 0.00009 -0.00025 0.00009 0.00017 0.00013 -0.00003 -0.00010 -0.00013 0.00001 0.00010 -0.00008 0.00019 -0.00002 -0.00020 0.00000 -0.00020 -0.00055 -0.00021 -0.00110 -0.00076 -0.00092 -0.00061 0.00360 0.00330 0.00353 2.04874 2.63599 2.66799 2.22593 2.34328 2.64938 2.68681 2.07199 2.06676 2.07295 2.07500 2.09223 2.11595 2.25696 1.93691 2.08932 2.00330 1.95182 1.85091 1.95200 1.91436 1.88232 1.91232 3.16037 3.14165 -3.14140 0.00061 0.00190 -3.13928 -3.13430 0.00766 -1.03262 -3.11875 1.08068 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000030 0.003714 0.001419 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.269419e-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 -0.0061215314 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion MethylPropanoate 6.077700 1.897506 0.000000 1.084118 0.000000 1.394799 2.140674 0.000000 2.572619 3.232280 1.177933 0.000000 1.411764 2.166319 2.445440 3.525675 0.000000 2.397606 3.331754 2.929643 3.756505 1.239988 0.000000 2.318512 2.481180 3.634682 4.785341 1.401891 2.286089 0.000000 3.615769 3.899846 4.815205 5.903295 2.378680 2.621398 1.421785 0.000000 3.982438 4.405306 5.043601 6.056248 2.679403 2.596734 2.093625 1.096508 0.000000 4.337567 4.380738 5.640140 6.774478 3.277802 3.693746 2.019176 1.093674 1.790509 0.000000 3.988792 4.400018 5.057426 6.073755 2.696999 2.634691 2.094122 1.096909 1.772822 1.789797 0.000000 10.1605642 1.3971258 1.2377693 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 -360.134547893591 -360.134547894 1 3.569303374944e+02 -1.377589651519e+03 3.979894954195e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=25540864. 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= 6.0777, EpsInf= 1.8975) 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=25284182. 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= 3.06D+01 1.71D+00. 33 vectors produced by pass 2 Test12= 6.28D-15 2.78D-09 XBig12= 3.30D-01 1.00D-01. 33 vectors produced by pass 3 Test12= 6.28D-15 2.78D-09 XBig12= 8.58D-04 8.55D-03. 33 vectors produced by pass 4 Test12= 6.28D-15 2.78D-09 XBig12= 1.39D-06 2.23D-04. 27 vectors produced by pass 5 Test12= 6.28D-15 2.78D-09 XBig12= 1.49D-09 6.80D-06. 6 vectors produced by pass 6 Test12= 6.28D-15 2.78D-09 XBig12= 1.13D-12 2.10D-07. 2 vectors produced by pass 7 Test12= 6.28D-15 2.78D-09 XBig12= 9.63D-16 5.86D-09. InvSVY: IOpt=1 It= 1 EMax= 4.00D-15 Solved reduced A of dimension 200 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.086 1.982 55.992 2.829 0.486 33.493 132.374 7.007 77.913 3.551 0.936 40.592 (Enter /mnt/data/applications/G09/g09/l716.exe) PT312.600S 2024-05-10T11:00:56.000 -10.16391 -10.11876 -1.02362 -0.93270 -0.82598 -0.70919 -0.65163 -0.52852 -0.45671 -0.42871 -0.42511 -0.38724 -0.37007 -0.33956 -0.30449 -0.30036 -0.28576 -0.26123 -0.24046 -0.20838 -0.14058 0.08207 0.09278 0.14699 0.18023 0.19086 0.19641 0.20126 0.21385 0.28395 0.32341 0.35204 0.45038 0.48397 0.56153 0.56667 0.59407 0.61459 0.63549 0.65801 0.66649 0.68640 0.71655 0.72542 0.75263 0.77246 0.85369 0.86928 0.87973 0.88698 0.92223 0.93429 0.95261 0.97922 1.04044 1.05567 1.06197 1.10594 1.12378 1.17654 1.23864 1.30887 1.38792 1.41368 1.43729 1.50725 1.57183 1.59900 1.61516 1.62885 1.66543 1.70608 1.78447 1.86397 1.87288 1.88940 1.97383 1.98399 2.02723 2.04942 2.07621 2.09756 2.10778 2.16948 2.17168 2.18071 2.25247 2.37248 2.37661 2.49479 2.51877 2.65503 2.67941 2.74238 2.82943 2.90722 2.91017 2.97835 3.09123 3.27223 3.38309 4.00098 4.11492 4.15729 4.29588 4.33744 4.52918 4.71282 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 -0.423250 0.112830 0.277006 -0.638747 0.593287 -0.632558 -0.513100 -0.193795 0.139993 0.139671 0.138664 -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 -0.310420 0.277006 -0.638747 0.593287 -0.632558 -0.513100 0.224533 -1.00000 3.06368024e+00 9.10989583e-01 1.05604192e-01 1.09086032e+02 1.98162736e+00 5.59915213e+01 2.82917393e+00 4.85947823e-01 3.34931596e+01 -17.3668 -0.0013 0.0010 0.0011 12.9422 28.9714 95.7370 135.8463 142.0084 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 95.6269 135.3649 141.9618 176.3387 313.2938 425.6060 503.1573 537.8529 578.4664 706.4406 742.4623 940.6002 1033.1905 1137.3429 1162.2982 1185.5313 1209.7212 1435.3341 1497.8551 1503.9246 1529.0582 1703.1082 2243.8072 3035.4248 3092.7253 3131.0188 3207.1080 4.5680 2.1751 4.5561 1.7047 4.5513 6.1297 9.3751 1.2105 7.5197 5.5506 11.3884 7.0658 7.3035 5.4145 1.7333 1.2714 1.4529 2.2067 1.3299 1.0569 1.0741 11.2856 12.5008 1.0308 1.1057 1.1042 1.0876 0.0246 0.0235 0.0541 0.0312 0.2632 0.6542 1.3984 0.2063 1.4825 1.6321 3.6988 3.6832 4.5935 4.1266 1.3796 1.0528 1.2528 2.6785 1.7579 1.4084 1.4797 19.2868 37.0815 5.5956 6.2311 6.3780 6.5908 1.3519 2.6865 2.1536 1.8064 15.3828 15.2282 1.2524 63.4006 8.5330 25.8608 40.6019 107.7409 20.2101 262.7093 389.0658 0.9044 14.0668 301.7269 99.0550 4.0819 3.1422 730.9885 528.5129 89.9439 68.2548 53.8503 9.0264 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 0.00 0.32 -0.03 0.00 0.55 0.28 0.00 0.34 0.01 -0.07 -0.15 0.03 -0.07 -0.21 -0.02 -0.01 -0.04 -0.07 0.11 0.06 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 -0.41 -0.03 0.10 0.35 0.17 0.52 -0.37 0.00 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0.092342 8 0.108062e+01 0.033674 0.077538 9 0.106534e+01 0.027487 0.063291 0.100000e+01 0.000000 0.000000 0.381465e+08 7.581455 17.456946 0.207049e+06 5.316072 12.240709 Opt freq ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.7871 2.3155 0.2684 8.1285 -66.1335 -47.2092 -42.2096 -3.2581 -0.8732 -0.1877 -14.2828 4.6416 9.6412 -3.2581 -0.8732 -0.1877 121.7965 4.4005 -0.9528 1.6044 7.4743 3.4075 6.7460 -2.6619 -0.3254 0.2504 -1312.0777 -162.3170 -47.5999 -31.9624 -27.9421 0.4876 -0.9786 -18.1750 -1.1611 -198.5777 -179.5730 -35.1608 -1.3967 -5.9921 -0.2821 0 -360.1345479 4.222E-9 3.272E-5 0.0761013 0.0832661 C01 [X(C4H4N1O2)] 3.0711701 0.9264053 0.1294552 -1.8763992 0.245682 -0.0421287 0.1888081 -0.2095909 0.0143193 -0.0446812 0.0173837 -0.6176419 0.0073436 -0.0249082 -0.0081429 -0.0192243 -0.1108541 -0.006403 -0.0080301 -0.0070644 0.2101138 1.8925685 0.2478511 0.0641808 0.7910483 0.0701172 0.0268937 0.0766033 0.0063233 0.2448866 -1.552752 -0.0750213 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