Gaussian 09 11-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 11 11 (5D, 7F) 6-311+G(d,p) UB3LYP 6-311+G(d,p) SP #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=generic,read) nosymm scf=maxcyc=512 94.0483 0 2 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:-.8648,.7856,-.0043;-.7705,1.8657,.0263;-2.1298,.209,-.0664;-3.2024,-.2625,-.1181;.3367,-.0638,.0196;.3249,-1.2816,-.0128;1.4441,.6967,.0823;2.6904,-.03,.112;2.7279,-.6805,.9897;3.4684,.7308,.1609;2.7964,-.636,-.7916; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-84900.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=generi 1/38=1,40=2/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,70=2203,72=-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 99/5=1,9=1/99 Single point 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) 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= 178 RedAO= T EigKep= 2.00D-05 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Grimme-D3 -0.0060996926 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:-.8648,.7856,-.0043;-.7705,1.8657,.0263;-2.1298,.209,-.0663;-3.2024,-.2625,-.1181;.3367,-.0638,.0196;.3249,-1.2816,-.0128;1.4441,.6967,.0823;2.6904,-.03,.112;2.7279,-.6805,.9897;3.4684,.7308,.1609;2.7964,-.636,-.7916; 0.000000 1.084606 0.000000 1.391604 2.144986 0.000000 2.564395 3.234896 1.172849 0.000000 1.471632 2.224604 2.483011 3.547380 0.000000 2.385149 3.332705 2.872322 3.673108 1.218292 0.000000 2.312270 2.504849 3.610108 4.748776 1.344880 2.274947 0.000000 3.649416 3.946987 4.829409 5.901916 2.355767 2.679136 1.442955 0.000000 4.005614 4.432799 5.050074 6.047351 2.653139 2.672177 2.089974 1.093145 0.000000 4.336712 4.390250 5.627068 6.750181 3.234059 3.736561 2.026096 1.089295 1.796464 0.000000 4.005651 4.432862 5.050487 6.048073 2.652472 2.670527 2.090076 1.093142 1.783162 1.796423 0.000000 10.2122587 1.4041134 1.2441316 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= 185 185 185 185 185 MxSgAt= 11 MxSgA2= 11. 1 open 1 1 1 -359.938104798873 -359.989202943711 -0.051098144838 -360.065226621557 -0.076023677846 -360.084763872264 -0.019537250707 -360.091438378664 -0.006674506400 -360.091875951019 -0.000437572355 -360.091939203642 -0.000063252623 -360.091974106859 -0.000034903217 -360.091984197314 -0.000010090455 -360.091986094035 -0.000001896721 -360.091986455311 -0.000000361276 -360.091986500330 -0.000000045018 -360.091986508593 -0.000000008264 -360.091986509403 -0.000000000810 -360.091986509544 -0.000000000141 -360.091986509593 -0.000000000050 -360.091986509597 -0.000000000004 -360.091986510 17 0.7665 3.586724833744e+02 -1.368759748003e+03 3.868209924317e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=258747363. IVT= 374477 IEndB= 374477 NGot= 5502926848 MDV= 5248739680 LenX= 5248739680 LenY= 5248705014 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 0.7665 1 2 3 4 5 6 7 8 9 10 11 C H C N C O O C H H H 13 1 13 14 13 17 17 13 1 1 1 0.04899 -0.01142 -0.04908 0.01873 -0.03196 0.00869 -0.00278 -0.00160 0.00148 0.00000 0.00147 55.07806 -51.06613 -55.18083 6.05298 -35.92425 -5.26989 1.68516 -1.79559 6.60894 -0.00392 6.58892 19.65322 -18.22166 -19.68989 2.15985 -12.81866 -1.88043 0.60131 -0.64071 2.35823 -0.00140 2.35109 18.37206 -17.03383 -18.40634 2.01906 -11.98304 -1.75784 0.56211 -0.59895 2.20450 -0.00131 2.19783 1 2 3 4 5 6 7 8 9 10 11 -0.445012 -0.052889 0.128264 -0.415883 0.023567 -0.245671 -0.062623 0.001948 0.002872 0.003200 0.003103 -0.441834 0.058166 0.016056 -0.344107 0.027395 -0.238995 -0.077837 -0.003475 -0.001164 -0.001542 -0.001240 0.886846 -0.005277 -0.144320 0.759989 -0.050962 0.484666 0.140460 0.001527 -0.001708 -0.001658 -0.001863 1 2 3 4 5 6 7 8 9 10 11 0.000286 0.009182 0.061582 -0.039444 -0.012150 0.001339 -0.001924 -0.000269 -0.001098 0.000460 -0.001079 -0.050229 -0.001566 0.011767 -0.044874 0.002552 -0.027474 -0.008118 -0.000002 0.001635 0.000199 -0.001320 -0.033358 0.001928 0.006331 -0.029066 0.001593 -0.019182 -0.005600 -0.000136 -0.000780 0.000022 0.000725 0.9762 0.2129 0.0421 -0.2137 0.9768 0.0164 -0.0376 -0.025 0.999 -0.4471 -0.4425 0.8896 -59.999 -59.374 119.372 -21.409 -21.186 42.595 -20.013 -19.805 39.818 1 C 13 0.996 -0.0824 0.0355 -0.0376 -0.0249 0.999 0.0814 0.9963 0.0279 -0.0537 -0.0053 0.059 -28.654 -2.81 31.464 -10.224 -1.003 11.227 -9.558 -0.937 10.495 2 H 1 -0.0374 -0.025 0.999 -0.4046 0.9145 0.0077 0.9137 0.4039 0.0443 -0.1449 -0.0111 0.1561 -19.447 -1.495 20.941 -6.939 -0.533 7.472 -6.487 -0.499 6.985 3 C 13 0.9123 0.4071 0.0441 -0.4078 0.913 0.0076 -0.0372 -0.0249 0.999 -0.4357 -0.3267 0.7624 -16.802 -12.601 29.404 -5.995 -4.496 10.492 -5.605 -4.203 9.808 4 N 14 -0.0384 -0.0262 0.9989 0.7588 0.6497 0.0462 -0.6502 0.7597 -0.0051 -0.0511 0.0133 0.0378 -6.857 1.787 5.07 -2.447 0.638 1.809 -2.287 0.596 1.691 5 C 13 0.9958 -0.0848 0.0352 0.0838 0.996 0.0296 -0.0375 -0.0265 0.9989 -0.2468 -0.2395 0.4862 17.855 17.327 -35.182 6.371 6.183 -12.554 5.956 5.78 -11.735 6 O 17 0.1375 0.99 0.0304 0.9897 -0.1385 0.0357 -0.0396 -0.0252 0.9989 -0.0783 -0.0626 0.1409 5.664 4.533 -10.197 2.021 1.618 -3.639 1.889 1.512 -3.401 7 O 17 0.0494 0.9984 0.0271 -0.0127 -0.0265 0.9996 0.9987 -0.0497 0.0114 -0.0035 0.0015 0.002 -0.469 0.205 0.263 -0.167 0.073 0.094 -0.156 0.068 0.088 8 C 13 -0.1974 0.3903 0.8993 0.3507 0.8848 -0.307 0.9155 -0.2548 0.3115 -0.0024 -0.0013 0.0037 -1.284 -0.709 1.992 -0.458 -0.253 0.711 -0.428 -0.236 0.665 9 H 1 -0.0372 -0.0382 0.9986 -0.097 0.9947 0.0344 0.9946 0.0956 0.0407 -0.0017 -0.0016 0.0033 -0.889 -0.846 1.735 -0.317 -0.302 0.619 -0.297 -0.282 0.579 10 H 1 PT336.400S 2024-07-11T15:49:32.000 -10.24781 -10.23902 -1.13821 -1.05277 -0.94929 -0.83128 -0.74523 -0.62068 -0.55960 -0.54437 -0.51227 -0.49335 -0.45177 -0.44092 -0.41097 -0.40448 -0.38884 -0.36985 -0.34069 -0.31921 -0.28866 -0.02522 -0.01558 -0.00164 0.01510 0.03152 0.04175 0.04185 0.05310 0.06320 0.07015 0.08014 0.08627 0.09884 0.10072 0.11360 0.12539 0.13327 0.14282 0.15092 0.15489 0.17666 0.18101 0.20625 0.20989 0.21750 0.22568 0.23188 0.23990 0.25012 0.26112 0.26209 0.26488 0.27327 0.29561 0.31680 0.32995 0.34928 0.35451 0.37989 0.42224 0.45206 0.48177 0.50729 0.51129 0.52616 0.55660 0.57509 0.58079 0.59967 0.60280 0.65350 0.66044 0.67309 0.69563 0.71046 0.75615 0.78373 0.83483 0.84459 0.85725 0.90052 0.94708 0.96425 0.98401 0.99189 1.01672 1.03899 1.07440 1.10554 1.14648 1.15595 1.20074 1.21756 1.24938 1.30314 1.32167 1.34275 1.38709 1.42173 1.45779 1.49734 1.51744 1.55520 1.57249 1.60449 1.63653 1.66134 1.67826 1.72338 1.75674 1.78612 1.85368 1.85410 1.89057 1.92563 2.03186 2.04373 2.05494 2.09245 2.11322 2.15502 2.29431 2.40413 2.43936 2.44998 2.49865 2.50495 2.50729 2.61423 2.62150 2.64850 2.65263 2.79266 2.79595 2.83115 2.83530 2.86523 2.89963 2.90205 2.95336 3.01775 3.03118 3.06336 3.12376 3.17991 3.23519 3.30528 3.34030 3.56288 3.60373 3.73574 3.75417 3.82076 3.92686 3.98454 4.00330 4.07915 4.14194 4.54094 4.94617 5.00928 5.15804 5.30524 5.62001 5.81184 23.68615 23.81542 23.88678 24.45052 35.80081 49.85675 49.97984 -19.19749 -19.14138 -14.35226 -10.33945 -10.25786 -10.25075 -10.23905 -1.13577 -1.04799 -0.93678 -0.81005 -0.74077 -0.61744 -0.55741 -0.53732 -0.50621 -0.48995 -0.44966 -0.42561 -0.40032 -0.38756 -0.38095 -0.36557 -0.33018 -0.31507 -0.17375 -0.01426 -0.01266 -0.00056 0.01577 0.03185 0.04231 0.04248 0.05369 0.06821 0.08026 0.08190 0.08868 0.09887 0.11420 0.11844 0.12613 0.13622 0.14416 0.15132 0.15555 0.18094 0.18181 0.20793 0.21581 0.21811 0.22731 0.23301 0.24055 0.25109 0.26170 0.26335 0.26676 0.27519 0.30372 0.31715 0.33125 0.35092 0.35529 0.38216 0.42252 0.45323 0.48295 0.51707 0.51731 0.52680 0.57096 0.57714 0.58140 0.60317 0.60574 0.65605 0.66258 0.67455 0.69756 0.71302 0.75864 0.79321 0.84172 0.84867 0.87798 0.90516 0.95214 0.97080 0.98455 0.99517 1.03041 1.04161 1.08443 1.12230 1.15178 1.15711 1.20130 1.21874 1.24415 1.30172 1.32408 1.34309 1.38942 1.42202 1.45973 1.50307 1.51927 1.56117 1.58088 1.61281 1.63743 1.66267 1.67909 1.72501 1.76127 1.78973 1.86349 1.87931 1.91603 1.93147 2.03251 2.06572 2.07720 2.09404 2.12770 2.15564 2.29678 2.40453 2.44288 2.45068 2.50098 2.50652 2.52780 2.61487 2.62626 2.65346 2.65533 2.79750 2.79983 2.83629 2.83919 2.86745 2.90541 2.92758 2.95478 3.02626 3.03436 3.06659 3.12673 3.18202 3.23830 3.30820 3.34737 3.56408 3.60881 3.74908 3.75454 3.82154 3.95842 3.99156 4.00669 4.08012 4.15088 4.54793 4.95020 5.02212 5.16046 5.30656 5.62185 5.81300 23.69394 23.81642 23.88680 24.45032 35.80861 49.85781 49.98281 4.6102 3.3326 0.2611 5.6946 -45.1194 -42.5646 -39.3731 -4.3986 -0.2766 -0.2256 -2.7671 -0.2122 2.9793 -4.3986 -0.2766 -0.2256 92.2638 9.5619 -0.6193 0.7778 6.8709 2.8615 5.2880 -1.6458 -0.0325 0.1680 -1098.2486 -152.7678 -46.7061 -23.0310 -22.1243 -5.1998 -1.4518 -17.6066 -1.7978 -189.1774 -169.2809 -34.1375 -1.1380 -5.9021 -2.5139 GINC-KIMIK2193 EGARCIAP 2024-07-11T00:00:00.000 0 Single point 0 2 Version=EM64L-G09RevD.01 HF=-360.0919865 S2=0.766451 S2-1=0. S2A=0.750154 RMSD=4.932e-09 Dipole=1.8137889,1.3111504,0.1027126 Quadrupole=-2.0572373,-0.1577663,2.2150036,-3.2702375,-0.205676,-0.1677385 PG=C01 [X(C4H4N1O2)] 0 -0.864805 0.785635 -0.00435 0 -0.770491 1.865697 0.026343 0 -2.129797 0.208995 -0.066349 0 -3.202446 -0.262512 -0.118127 0 0.336686 -0.063805 0.019579 0 0.324885 -1.28161 -0.012789 0 1.444128 0.696681 0.082312 0 2.690397 -0.02999 0.111987 0 2.727854 -0.680526 0.989692 0 3.468411 0.730842 0.160899 0 2.796398 -0.636011 -0.791596