Gaussian 16 GINC-C211-15 USCCQMOM Title Card Required ES64L-G16RevC.01 12-Apr-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 24 C1[X(C3H6O)] RM06 Gen Freq #p freq=noraman gen integral=grid=ultrafine m06 scf=(intrep,xqc,maxconventionalcycles=150) 52.0315 0 1 AuxInfo=1/0/N:3,7,1,2/E:(1,2)/CRV:3.3,4.1/rA:10C3O1CHHHCHHH/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;/rC:;;;;;;;;;; g16.exe /opt/cesga/2020/software/Core/g16/c1/l1.exe "/mnt/lustre/scratch/nvme/SLURM/6735540/usccqmom.jWlBNBRUSf/Gau-410954.inp" -scrdir="/mnt/lustre/scratch/nvme/SLURM/6735540/usccqmom.jWlBNBRUSf/" #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 12 16 12 1 1 1 12 1 1 1 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 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 (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= 86 RedAO= T EigKep= 3.41D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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. 0.00010 0.00129 0.01162 0.01975 0.03756 0.04235 0.05179 0.06333 0.08582 0.08981 0.09134 0.09503 0.15704 0.19266 0.25736 0.29362 0.41505 0.64652 0.70939 0.74621 0.75470 0.84600 0.86386 1.78152 Angle between quadratic step and forces= 75.28 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000002 0.010470 0.005524 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.365091e-08 (5D, 7F) 2 1 3 7 4 5 6 8 9 10 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 10 10 10 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 52.0315 AuxInfo=1/0/N:3,7,1,2/E:(1,2)/CRV:3.3,4.1/rA:10C3O1CHHHCHHH/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;/rC:;;;;;;;;;; 0.000000 1.207054 0.000000 1.506744 2.379547 0.000000 2.147739 2.527879 1.098012 0.000000 2.161355 3.137355 1.102355 1.802591 0.000000 2.148833 3.065053 1.103017 1.795476 1.767474 0.000000 1.506746 2.379546 2.551728 3.483530 2.781198 2.854745 0.000000 2.161361 3.137386 2.781167 3.808167 3.035652 2.643721 1.102354 0.000000 2.148833 3.065014 2.854795 3.808799 2.643812 3.302249 1.103014 1.767477 0.000000 2.147737 2.527876 3.483524 4.287266 3.808202 3.808735 1.098012 1.802588 1.795468 0.000000 C3H6O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 52.0315 AuxInfo=1/0/N:3,7,1,2/E:(1,2)/CRV:3.3,4.1/rA:10C3O1CHHHCHHH/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;/rC:;;;;;;;;;; 10.1369521 8.6435564 4.9532399 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= 90 90 90 90 90 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -192.746968036996 -192.802085311648 -0.055117274652 -192.869854496790 -0.067769185141 -192.844592485636 0.025262011153 -192.876873288789 -0.032280803153 -192.878717877706 -0.001844588917 -192.878719431560 -0.000001553854 -192.878750269099 -0.000030837539 -192.878750331045 -0.000000061946 -192.878750331020 0.000000000025 -192.878750334686 -0.000000003666 -192.878750334974 -0.000000000288 -192.878750334990 -0.000000000016 -192.878750334989 0.000000000001 -192.878750335 14 1.909469681357e+02 -6.885539071350e+02 1.851020732824e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 805306368 LenX= 798288663 LenY= 798280122 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= 10. Will process 11 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111 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. 2960 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=14302951. 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 805306368 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 3.39D-15 3.03D-09 XBig12= 2.99D+01 3.85D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 3.39D-15 3.03D-09 XBig12= 6.08D+00 6.19D-01. 30 vectors produced by pass 2 Test12= 3.39D-15 3.03D-09 XBig12= 6.73D-02 5.80D-02. 30 vectors produced by pass 3 Test12= 3.39D-15 3.03D-09 XBig12= 7.40D-04 7.82D-03. 30 vectors produced by pass 4 Test12= 3.39D-15 3.03D-09 XBig12= 3.72D-06 4.64D-04. 24 vectors produced by pass 5 Test12= 3.39D-15 3.03D-09 XBig12= 4.58D-09 1.31D-05. 6 vectors produced by pass 6 Test12= 3.39D-15 3.03D-09 XBig12= 4.17D-12 3.42D-07. 1 vectors produced by pass 7 Test12= 3.39D-15 3.03D-09 XBig12= 4.93D-15 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 181 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 34.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 37.166 -0.000 38.835 -0.017 -0.000 27.586 42.638 -0.000 59.421 -0.070 -0.000 38.153 (Enter /opt/cesga/2020/software/Core/g16/c1/l716.exe) PT121.800S 2024-04-12T11:38:58.000 -19.20028 -10.33897 -10.25421 -10.25420 -1.05081 -0.77825 -0.71516 -0.53846 -0.47711 -0.47269 -0.46201 -0.41178 -0.40720 -0.38875 -0.36703 -0.26514 -0.00601 0.05496 0.10912 0.11023 0.11942 0.14013 0.14262 0.20110 0.27647 0.28064 0.40839 0.43634 0.46193 0.46953 0.49787 0.57427 0.58498 0.59118 0.61582 0.62056 0.63070 0.64786 0.64941 0.65893 0.68303 0.68495 0.79367 0.93050 0.98001 1.02311 1.10488 1.18242 1.27550 1.33329 1.40029 1.49010 1.49328 1.53991 1.56994 1.60173 1.67667 1.67669 1.73806 1.74960 1.75418 1.76108 1.82007 1.90984 1.97372 2.01776 2.06359 2.14775 2.31061 2.34199 2.36031 2.44135 2.44706 2.46233 2.62149 2.66096 2.69260 2.69682 2.79645 2.81343 2.82037 2.88481 2.96412 3.17040 3.39999 3.60690 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 C O C H H H C H H H 0.011311 -0.237051 -0.074057 0.063823 0.058034 0.065071 -0.074058 0.058030 0.065074 0.063822 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 7 C O C C 0.011311 -0.237051 0.112871 0.112869 0.00000 6.84377140e-07 -1.15608601e+00 1.01557422e-05 3.71656364e+01 -1.34631095e-05 3.88346303e+01 -1.66795876e-02 -6.18289905e-05 2.75855634e+01 -6.4190 -6.0615 0.0006 0.0008 0.0009 8.1848 51.3147 142.8693 381.4622 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.6006 142.8650 381.4622 482.5174 539.2994 813.8632 840.6701 872.4333 1054.0621 1090.9468 1225.7860 1334.4938 1368.0679 1391.4365 1399.8182 1403.8831 1423.0792 1876.5228 3021.8129 3025.5902 3117.1025 3121.8019 3167.1907 3167.4803 1.0170 1.1368 2.1007 1.8472 3.2603 2.8039 1.2684 1.5097 1.6180 2.1105 1.8727 1.2771 2.0103 1.0494 1.0496 1.0582 1.0517 11.0830 1.0383 1.0384 1.1008 1.1010 1.1061 1.1063 0.0015 0.0137 0.1801 0.2534 0.5587 1.0943 0.5282 0.6770 1.0592 1.4800 1.6578 1.3400 2.2168 1.1971 1.2117 1.2288 1.2548 22.9941 5.5858 5.6004 6.3019 6.3218 6.5375 6.5394 0.0291 0.2561 0.9606 0.6108 15.3890 1.1787 0.0000 2.5080 0.1007 7.4648 40.4786 21.9017 112.9567 0.2832 7.7037 14.5860 24.4536 194.5613 1.8902 3.7463 0.3028 9.5523 6.2261 3.4246 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.01 -0.03 0.34 -0.14 -0.30 -0.29 0.15 0.34 -0.22 0.00 -0.00 0.02 0.14 -0.30 0.29 -0.15 0.34 0.22 0.01 -0.03 -0.34 -0.00 0.00 0.03 0.00 0.00 -0.08 -0.00 -0.00 0.04 -0.02 -0.03 0.40 -0.13 -0.30 -0.23 0.17 0.35 -0.16 -0.00 0.00 0.04 -0.13 0.30 -0.23 0.17 -0.35 -0.16 -0.02 0.03 0.40 0.00 -0.13 0.00 0.00 -0.13 -0.00 0.15 0.09 -0.00 -0.07 0.38 0.00 0.39 0.10 0.01 0.35 0.14 -0.01 -0.15 0.09 0.00 -0.39 0.10 -0.01 -0.35 0.14 0.01 0.07 0.38 -0.00 -0.01 0.00 0.25 0.01 0.00 -0.09 -0.01 0.01 -0.01 0.03 0.01 -0.32 0.34 -0.13 -0.14 -0.39 0.16 -0.15 -0.01 -0.01 -0.01 0.34 0.13 -0.14 -0.39 -0.16 -0.15 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-0.00 0.00 -0.00 0.00 -0.04 -0.05 -0.00 0.49 0.38 0.06 -0.00 0.16 -0.19 -0.02 0.10 0.17 -0.04 0.05 -0.00 -0.00 -0.17 -0.19 -0.02 -0.10 0.17 0.49 -0.38 0.06 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.04 -0.05 -0.00 0.49 0.38 0.06 -0.00 0.17 -0.19 -0.02 0.10 0.18 0.04 -0.05 0.00 0.00 0.17 0.19 0.02 0.10 -0.18 -0.49 0.38 -0.05 6 8 6 1 1 1 6 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 6 8 6 1 1 1 6 1 1 1 12.00000 15.99491 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 58.04186 178.03588 208.79614 364.35570 1.0 0.0 -5.9E-4 -0.0 1.0 -0.0 5.9E-4 0.0 1.0 asymmetric 1 0.48650 0.41483 0.23772 10.13695 8.64356 4.95324 217198.7 72.80 205.55 548.84 694.23 775.93 1170.97 1209.54 1255.24 1516.56 1569.63 1763.63 1920.04 1968.34 2001.97 2014.03 2019.87 2047.49 2699.90 4347.71 4353.15 4484.82 4491.58 4556.88 4557.30 0.082727 0.088131 0.089076 0.054438 -192.796024 -192.790619 -192.789675 -192.824312 55.303 17.049 72.901 0.000 0.000 0.000 0.889 2.981 38.096 0.889 2.981 24.119 53.526 11.087 10.685 1 0.595 1.977 4.794 2 0.616 1.910 2.765 3 0.751 1.510 1.033 4 0.839 1.289 0.703 5 0.894 1.163 0.567 0.912550e-25 -25.039743 -57.656140 0.102760e+14 13.011824 29.960832 0.126028e-36 -36.899533 -84.964314 1 0.408515e+01 0.611208 1.407357 2 0.142216e+01 0.152948 0.352177 3 0.473495e+00 -0.324685 -0.747615 4 0.345863e+00 -0.461096 -1.061713 5 0.293973e+00 -0.531692 -1.224266 0.141917e+02 1.152035 2.652658 1 0.461563e+01 0.664231 1.529449 2 0.200749e+01 0.302654 0.696887 3 0.118862e+01 0.075043 0.172793 4 0.110796e+01 0.044526 0.102525 5 0.108002e+01 0.033431 0.076977 0.100000e+01 0.000000 0.000000 0.173806e+08 7.240066 16.670868 0.416604e+05 4.619723 10.637306 Title Card Required ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -2.9385 0.0000 2.9385 -23.6074 -28.3656 -23.9060 0.0000 -0.0899 -0.0000 1.6856 -3.0726 1.3870 0.0000 -0.0899 -0.0000 -0.0000 -2.3126 0.0002 0.0000 2.1758 0.0000 -0.0001 0.3879 -0.0001 0.2067 -191.7276 -147.6054 -35.4678 0.0001 0.2745 -0.0000 0.0003 -0.7423 -0.0002 -56.2339 -38.6403 -26.6125 -0.0003 0.0378 -0.0000 (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)|(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)|(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) 0 1-A -192.8787503 2.735E-9 2.088E-6 0.0827266 0.0881315 -192.7906188 -192.7896747 -192.8243123 1.2531842,-2.2844107,1.0312265,0.0000045,-0.0668647,-0.0000233 C01 [X(C3H6O1)] 0.0000014 -1.156086 0.0000102 1.1618686 -0.0000039 -0.0134969 0.0000006 1.2455978 -0.000007 -0.0072872 -0.0000085 0.1474628 -0.6185056 0.0000019 -0.0025625 -0.0000012 -1.0984008 0.000002 -0.0086995 0.000002 -0.3041777 -0.3386952 0.1939777 0.0111389 0.1534501 -0.1635961 -0.0104272 0.0219496 -0.0243857 0.0118299 -0.0417724 -0.022915 -0.007736 -0.0796253 0.0161701 -0.0084766 -0.0124421 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