Gaussian 16 GINC-C203-16 USCCQMOM Title Card Required ES64L-G16RevC.01 2-Apr-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 30 C1[X(C3H7NO)] RM06 Gen Freq #p freq=noraman gen integral=grid=ultrafine m06 scf=(intrep,xqc,maxconventionalcycles=150) 66.0382 0 1 AuxInfo=1/0/N:1;5;9;4;3;2;6;7;8;10;11;12/rA:12nC0H0O0N0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:.8693,-.6415,0;.7528,-1.7569,.0003;1.943,-.0911,0;-.3457,-.0209,-.0001;-.4242,1.4179,0;-.9538,1.7867,.8965;.597,1.8218,-.0056;-.9637,1.7857,-.891;-1.5794,-.7561,0;-2.1881,-.5259,-.8935;-1.3725,-1.8371,.0029;-2.1901,-.5215,.891; g16.exe /opt/cesga/2020/software/Core/g16/c1/l1.exe "/mnt/lustre/scratch/nvme/SLURM/6581691/usccqmom.Hy9Yix1DlF/Gau-1876006.inp" -scrdir="/mnt/lustre/scratch/nvme/SLURM/6581691/usccqmom.Hy9Yix1DlF/" #p freq=noraman gen integral=grid=ultrafine m06 scf=(intrep,xqc,maxcon 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=7,11=2,25=1,30=1,71=2,74=-54,75=-5,140=1/1,2,3 4//1 5/5=2,8=3,13=1,17=20,38=5,85=150,98=1/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 12 1 16 14 12 1 1 1 12 1 1 1 12.0000000 1.0078250 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 1 0 2 0 1 1 1 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 -0.0000000 (Enter /opt/cesga/2020/software/Core/g16/c1/l101.exe) Berny optimization. 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. One-electron integral symmetry used in STVInt NBasis= 105 RedAO= T EigKep= 6.85D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 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. 0.00128 0.00156 0.00719 0.01076 0.01267 0.01749 0.05677 0.06593 0.06669 0.07504 0.09012 0.09115 0.10099 0.10240 0.12102 0.15978 0.18065 0.19432 0.25186 0.25449 0.41182 0.52337 0.70532 0.74026 0.74098 0.77819 0.84885 0.94632 1.08796 1.79263 Angle between quadratic step and forces= 80.25 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000028 0.007740 0.003080 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.627506e-07 (5D, 7F) 4 3 1 5 9 2 6 7 8 10 11 12 Def2SVP 0.10000e-02 0.10000e-05 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 66.0382 AuxInfo=1/0/N:1;5;9;4;3;2;6;7;8;10;11;12/rA:12nC0H0O0N0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:.8693,-.6415,0;.7528,-1.7569,.0003;1.943,-.0911,0;-.3457,-.0209,-.0001;-.4242,1.4179,0;-.9538,1.7867,.8965;.597,1.8218,-.0056;-.9637,1.7857,-.891;-1.5794,-.7561,0;-2.1881,-.5259,-.8935;-1.3725,-1.8371,.0029;-2.1901,-.5215,.891; 0.000000 1.121484 0.000000 1.206604 2.047362 0.000000 1.364325 2.054388 2.289819 0.000000 2.431920 3.385969 2.807268 1.440933 0.000000 3.166033 4.033993 3.566734 2.107435 1.104672 0.000000 2.478288 3.582094 2.338949 2.069859 1.098234 1.794505 0.000000 3.169387 4.036221 3.572832 2.106980 1.104606 1.787527 1.794738 0.000000 2.451373 2.537874 3.584664 1.436150 2.461869 2.767866 3.373802 2.762957 0.000000 3.187399 3.311123 4.248988 2.108925 2.772716 3.174219 3.749279 2.615872 1.105388 0.000000 2.540745 2.126869 3.747240 2.086409 3.390366 3.755809 4.155367 3.753852 1.100636 1.785549 0.000000 3.188728 3.313609 4.249905 2.108652 2.770117 2.618459 3.750070 3.162740 1.105361 1.784484 1.785442 0.000000 C3H7NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 66.0382 AuxInfo=1/0/N:1;5;9;4;3;2;6;7;8;10;11;12/rA:12nC0H0O0N0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:.8693,-.6415,0;.7528,-1.7569,.0003;1.943,-.0911,0;-.3457,-.0209,-.0001;-.4242,1.4179,0;-.9538,1.7867,.8965;.597,1.8218,-.0056;-.9637,1.7857,-.891;-1.5794,-.7561,0;-2.1881,-.5259,-.8935;-1.3725,-1.8371,.0029;-2.1901,-.5215,.891; 9.0096996 4.2023908 2.9741632 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 110 110 110 110 110 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -248.041136334723 -248.071580234904 -0.030443900181 -248.151048408092 -0.079468173188 -248.162978712074 -0.011930303982 -248.164236695552 -0.001257983478 -248.164339577458 -0.000102881906 -248.164344797494 -0.000005220036 -248.164349046585 -0.000004249091 -248.164349150933 -0.000000104348 -248.164349191874 -0.000000040941 -248.164349207516 -0.000000015641 -248.164349210565 -0.000000003049 -248.164349210632 -0.000000000066 -248.164349210645 -0.000000000013 -248.164349211 14 2.456707534636e+02 -9.418905469719e+02 2.661615609124e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1879048192 LenX= 1863533207 LenY= 1863520666 Requested convergence on RMS density matrix=1.00D-08 within 150 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111 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. 3549 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=30418543. 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= 5565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1879048192 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 4.36D-15 2.56D-09 XBig12= 4.31D+01 4.77D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 4.36D-15 2.56D-09 XBig12= 9.88D+00 8.34D-01. 36 vectors produced by pass 2 Test12= 4.36D-15 2.56D-09 XBig12= 9.50D-02 6.03D-02. 36 vectors produced by pass 3 Test12= 4.36D-15 2.56D-09 XBig12= 6.50D-04 5.84D-03. 36 vectors produced by pass 4 Test12= 4.36D-15 2.56D-09 XBig12= 1.42D-06 2.40D-04. 30 vectors produced by pass 5 Test12= 4.36D-15 2.56D-09 XBig12= 2.40D-09 8.73D-06. 6 vectors produced by pass 6 Test12= 4.36D-15 2.56D-09 XBig12= 3.07D-12 3.39D-07. 2 vectors produced by pass 7 Test12= 4.36D-15 2.56D-09 XBig12= 2.32D-15 6.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 218 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 42.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 52.572 -0.584 45.236 0.002 0.004 30.576 76.470 0.872 57.459 0.002 0.006 41.677 (Enter /opt/cesga/2020/software/Core/g16/c1/l716.exe) PT242.200S Tue Apr 2 16:38:00 2024 -19.18201 -14.43032 -10.34483 -10.29539 -10.28204 -1.04819 -0.95308 -0.73743 -0.70669 -0.57483 -0.52990 -0.49520 -0.48015 -0.42422 -0.41745 -0.41563 -0.39774 -0.39596 -0.27514 -0.26468 0.03245 0.05558 0.08561 0.10568 0.11794 0.12135 0.13942 0.15539 0.16550 0.23165 0.25704 0.33670 0.38882 0.40310 0.44005 0.44228 0.46879 0.54497 0.54970 0.56174 0.58475 0.58811 0.60934 0.62341 0.63406 0.63626 0.65548 0.67205 0.69449 0.71558 0.85346 0.91323 0.94434 0.98423 1.05164 1.08621 1.11673 1.18745 1.19287 1.23019 1.36531 1.38883 1.45720 1.47465 1.48447 1.49253 1.56874 1.62341 1.69309 1.70130 1.71206 1.74991 1.76535 1.77027 1.78536 1.83075 1.91956 1.94521 1.98253 2.00417 2.04748 2.11905 2.16363 2.25824 2.26779 2.37126 2.39140 2.43042 2.56690 2.59102 2.59904 2.63136 2.63454 2.72006 2.77115 2.78196 2.79810 2.82381 2.89527 2.89869 3.03985 3.19405 3.22095 3.50366 3.63694 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C H O N C H H H C H H H 0.236112 -0.001269 -0.303222 -0.346790 0.039772 0.048248 0.076233 0.048009 0.048987 0.051598 0.050807 0.051514 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 9 C O N C C 0.234843 -0.303222 -0.346790 0.212263 0.202906 0.00000 -1.45945700e+00 -1.51866715e-01 8.29635665e-05 5.25716021e+01 -5.83817587e-01 4.52358508e+01 2.11737545e-03 3.70041823e-03 3.05758533e+01 -0.0011 -0.0004 0.0007 2.5251 11.5311 17.3230 145.1986 184.4845 244.6285 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 28 29 30 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|A|A|A 145.1873 184.4657 244.6278 324.2271 345.6302 390.4865 670.5545 895.8816 1026.9258 1057.1040 1084.7894 1097.9816 1150.2138 1310.0416 1377.1070 1392.9575 1409.9158 1415.0117 1417.5552 1430.0078 1447.7244 1508.3188 1866.3426 2907.5031 2988.3525 2997.1645 3069.4659 3081.4629 3127.4279 3159.0170 1.6523 1.0627 1.5039 3.8171 2.2746 2.2962 4.9501 3.4672 1.6368 1.3242 1.6798 1.2347 1.3996 2.9361 1.1461 1.5541 1.0343 1.1899 1.5330 1.0371 1.1454 1.7559 9.6387 1.0868 1.0368 1.0379 1.1055 1.1062 1.1023 1.1018 0.0205 0.0213 0.0530 0.2364 0.1601 0.2063 1.3114 1.6396 1.0170 0.8718 1.1646 0.8770 1.0909 2.9688 1.2805 1.7766 1.2113 1.4037 1.8150 1.2496 1.4144 2.3537 19.7811 5.4130 5.4550 5.4931 6.1367 6.1885 6.3523 6.4782 0.0760 0.0253 1.1961 11.1934 17.4252 1.3707 6.7073 2.6561 1.6188 3.5073 101.7646 0.0208 1.1986 33.1437 9.0054 36.4329 4.8711 9.1301 32.2377 19.5271 22.8044 69.3852 452.8580 94.0689 52.1619 50.3502 40.4008 12.4811 10.4912 0.3195 0.00 0.00 0.04 -0.00 0.00 0.11 0.00 -0.00 -0.12 0.00 0.00 0.17 -0.00 0.00 0.02 -0.36 0.05 -0.22 0.00 -0.00 0.38 0.36 -0.05 -0.22 0.00 0.00 -0.07 0.26 -0.18 -0.30 -0.00 0.00 0.22 -0.26 0.18 -0.30 0.00 0.00 -0.01 -0.00 0.00 -0.02 0.00 -0.00 0.01 0.00 0.00 -0.03 -0.00 0.00 -0.02 -0.39 -0.05 -0.24 0.00 -0.00 0.43 0.39 0.05 -0.24 0.00 0.00 0.05 -0.18 0.24 0.24 0.00 -0.00 -0.29 0.18 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