Gaussian 16 GINC-C211-17 USCCQMOM Title Card Required ES64L-G16RevC.01 22-Oct-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 4 C3V[C3(CCN),3SGV(H)] RM06 Gen Freq #p freq=noraman gen integral=grid=ultrafine m06 scf=(intrep,xqc,maxconventionalcycles=150) 38.0281 0 1 AuxInfo=1/0/N:1;5;6;2;3;4/rA:6nC0H0H0H0C0N0/rB:;;;;;/rC:0,0,-1.1723;0,1.0299,-1.5596;.8919,-.5149,-1.5596;-.8919,-.5149,-1.5596;0,0,.2774;0,0,1.4354; g16.exe /opt/cesga/2020/software/Core/g16/c1/l1.exe "/mnt/lustre/scratch/nvme/SLURM/9020792/usccqmom.X2iBm4FQhR/Gau-508067.inp" -scrdir="/mnt/lustre/scratch/nvme/SLURM/9020792/usccqmom.X2iBm4FQhR/" #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 12 1 1 1 12 14 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 0 1 1 1 0 2 -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= 57 RedAO= T EigKep= 1.24D-03 NBF= 39 18 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 39 18 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. 0.02507 0.02511 0.08530 0.08883 0.08884 0.16458 0.16461 0.28338 0.69693 0.74779 0.74788 2.76782 Angle between quadratic step and forces= 59.68 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000879 0.000282 0.000472 0.000228 0.000450 0.000300 0.001800 0.001200 NO YES YES YES -7.122279e-07 (5D, 7F) 6 1 5 2 3 4 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 6 6 4 2.25e+00 60 F 0 0 0 0 0 0 38.0281 AuxInfo=1/0/N:1;5;6;2;3;4/rA:6nC0H0H0H0C0N0/rB:;;;;;/rC:0,0,-1.1723;0,1.0299,-1.5596;.8919,-.5149,-1.5596;-.8919,-.5149,-1.5596;0,0,.2774;0,0,1.4354; 0.000000 1.100272 0.000000 1.100272 1.783801 0.000000 1.100272 1.783801 1.783800 0.000000 1.449760 2.105990 2.105990 2.105990 0.000000 2.607781 3.167138 3.167138 3.167138 1.158021 0.000000 C2H3N C3V 6 CS 2 CS 2 0 0 0 0 0 0 38.0281 AuxInfo=1/0/N:1;5;6;2;3;4/rA:6nC0H0H0H0C0N0/rB:;;;;;/rC:0,0,-1.1723;0,1.0299,-1.5596;.8919,-.5149,-1.5596;-.8919,-.5149,-1.5596;0,0,.2774;0,0,1.4354; 157.5938407 9.2390240 9.2390240 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= 60 60 60 60 60 MxSgAt= 6 MxSgA2= 6. 1 = 1.22D-01 ExpMax= 1.71D+03 ExpMxC= 2.58D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. : IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A1)|(A1)|(A1)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E) (E)|(E)|(A1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A1)|(A1)|(A1)|(E)|(E)|(A2)|(E)|(E)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A1) Closed 1 0 1 -132.490820831924 -132.515029239334 -0.024208407410 -132.544054473813 -0.029025234480 -132.501347920105 0.042706553708 -132.551011914820 -0.049663994715 -132.554650314915 -0.003638400095 -132.554652575764 -0.000002260849 -132.554659627356 -0.000007051592 -132.554659649379 -0.000000022023 -132.554659642764 0.000000006615 -132.554659660306 -0.000000017543 -132.554659660414 -0.000000000108 -132.554659660422 -0.000000000008 -132.554659660 13 1.311667144018e+02 -4.245431397362e+02 1.023872953212e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1879048192 LenX= 1878335426 LenY= 1878331385 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= 6. Will process 7 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. 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. 1747 words used for storage of precomputed grid. Keep R1 ints in memory in symmetry-blocked form, NReq=15494894. 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= 1653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. MDV= 1879048192 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 3.37D-15 6.67D-09 XBig12= 3.07D+01 3.48D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.37D-15 6.67D-09 XBig12= 1.61D+01 1.40D+00. 15 vectors produced by pass 2 Test12= 3.37D-15 6.67D-09 XBig12= 2.13D-01 1.72D-01. 15 vectors produced by pass 3 Test12= 3.37D-15 6.67D-09 XBig12= 1.12D-03 1.04D-02. 15 vectors produced by pass 4 Test12= 3.37D-15 6.67D-09 XBig12= 2.78D-06 4.54D-04. 15 vectors produced by pass 5 Test12= 3.37D-15 6.67D-09 XBig12= 4.12D-09 1.73D-05. 4 vectors produced by pass 6 Test12= 3.37D-15 6.67D-09 XBig12= 4.15D-12 5.61D-07. 2 vectors produced by pass 7 Test12= 3.37D-15 6.67D-09 XBig12= 3.57D-15 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 96 with 15 vectors. FullF1: Do perturbations 1 to 15. Isotropic polarizability for W= 0.000000 23.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 17.857 -0.000 17.910 -0.000 -0.019 34.341 23.084 -0.000 23.084 0.000 -0.000 54.635 (Enter /opt/cesga/2020/software/Core/g16/c1/l716.exe) PT47.600S 2024-10-22T15:30:22.000 -14.39560 -10.30134 -10.29352 -0.90295 -0.78206 -0.52762 -0.47326 -0.47326 -0.36944 -0.34694 -0.34694 0.03508 0.03508 0.05099 0.12385 0.12385 0.18377 0.23104 0.44907 0.44907 0.52097 0.53582 0.53582 0.58399 0.59794 0.59794 0.66428 0.69267 0.85164 0.85164 0.87762 1.03154 1.10708 1.14803 1.14803 1.46345 1.55383 1.55383 1.60292 1.60292 1.72791 1.72791 1.82252 2.02553 2.02553 2.16829 2.27089 2.27090 2.38191 2.38191 2.56198 2.73953 2.73953 2.94628 3.04410 3.04411 3.42336 1-A1. Mulliken charges: 1 1 2 3 4 5 6 C H H H C N -0.005938 0.091967 0.091964 0.091964 -0.249559 -0.020399 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 6 C C N 0.269958 -0.249559 -0.020399 -0.00068 1-A1. -1.34369533e-16 -1.54690257e-06 -1.50967351e+00 1.78566667e+01 -1.67905032e-11 1.79097757e+01 -1.35743699e-12 -1.85670735e-02 3.43406544e+01 -2.7133 -1.0518 -0.1110 17.1168 18.7789 76.1134 395.4310 395.7374 956.4175 1 2 3 4 5 6 7 8 9 10 11 12 E|E|A1|E|E|A1|E|E|A1|A1|E|E 395.4262 395.7325 956.4175 1020.9048 1021.0120 1364.7352 1408.6289 1408.6547 2395.2620 3036.1384 3146.3117 3146.3382 3.5489 3.5511 3.6723 1.4906 1.4910 1.3147 1.0360 1.0360 12.5798 1.0375 1.1042 1.1042 0.3269 0.3277 1.9791 0.9153 0.9158 1.4427 1.2112 1.2113 42.5237 5.6347 6.4403 6.4404 0.5672 0.5441 0.9101 4.9329 5.0054 3.1023 12.8873 12.8887 14.5313 2.4364 0.0155 0.0100 -0.07 -0.00 0.00 -0.30 -0.00 -0.00 -0.29 -0.01 -0.51 -0.29 0.01 0.51 0.41 0.00 0.00 -0.23 -0.00 0.00 0.00 -0.07 0.00 0.00 -0.29 -0.58 -0.01 -0.30 0.29 0.01 -0.30 0.29 -0.00 0.41 0.00 0.00 -0.23 -0.00 0.00 -0.00 0.36 0.00 0.05 0.50 0.04 -0.02 0.50 -0.04 -0.02 0.50 0.00 -0.00 -0.17 -0.00 0.00 -0.27 -0.00 -0.16 0.00 0.00 0.11 0.69 0.12 0.31 -0.35 -0.12 0.31 -0.35 0.00 0.13 0.00 -0.00 -0.02 -0.00 -0.16 0.00 0.00 0.38 -0.00 -0.00 0.18 0.12 0.60 0.18 -0.12 -0.60 0.13 -0.00 -0.00 -0.02 0.00 -0.00 0.00 0.00 0.16 0.00 -0.25 -0.51 -0.22 0.13 -0.51 0.22 0.13 -0.51 -0.00 -0.00 -0.01 0.00 0.00 -0.03 -0.04 -0.00 -0.00 0.69 -0.00 -0.00 0.04 0.38 -0.34 0.04 -0.38 0.34 -0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.04 -0.00 -0.00 -0.18 -0.39 0.38 0.47 0.20 -0.38 0.47 0.20 0.00 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.11 0.00 0.02 -0.05 0.02 -0.01 -0.05 -0.02 -0.01 -0.05 0.00 -0.00 0.80 -0.00 0.00 -0.58 -0.00 -0.00 0.05 -0.00 0.54 -0.20 0.47 -0.27 -0.20 -0.47 -0.27 -0.20 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.09 -0.00 0.00 0.76 -0.29 -0.33 0.18 0.14 0.33 0.18 0.14 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.09 -0.00 -0.00 -0.01 0.00 -0.00 0.57 -0.33 -0.25 0.57 0.33 0.25 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 1 1 1 6 7 298.150 1.00000 1 2 3 4 5 6 6 1 1 1 6 7 12.00000 1.00783 1.00783 1.00783 12.00000 14.00307 41.02655 11.45185 195.33895 195.33895 0.0 0.68087 0.7324 0.0 0.7324 -0.68087 1.0 -0.0 0.0 3 7.56331 0.44340 0.44340 157.59384 9.23902 9.23902 117805.6 568.93 569.37 1376.07 1468.85 1469.01 1963.55 2026.70 2026.74 3446.25 4368.33 4526.84 4526.88 0.044870 0.048464 0.049408 0.021906 -132.509790 -132.506195 -132.505251 -132.532754 30.412 10.386 57.884 0.000 0.000 0.000 0.889 2.981 37.062 0.889 2.981 18.524 28.634 4.424 2.297 1 0.762 1.480 0.980 2 0.762 1.479 0.978 0.839318e-10 -10.076073 -23.201016 0.365241e+11 10.562580 24.321239 0.325780e-20 -20.487076 -47.173235 1 0.452248e+00 -0.344623 -0.793524 2 0.451798e+00 -0.345056 -0.794521 0.141768e+01 0.151578 0.349020 1 0.117419e+01 0.069737 0.160576 2 0.117389e+01 0.069626 0.160319 0.100000e+01 0.000000 0.000000 0.103288e+08 7.014051 16.150450 0.249431e+04 3.396951 7.821769 Title Card Required ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 -0.0000 -3.8372 3.8372 -17.2872 -17.2872 -20.4459 -0.0000 0.0000 -0.0000 1.0529 1.0529 -2.1058 -0.0000 0.0000 -0.0000 -0.0000 0.7092 -11.2757 0.0000 -0.7092 -1.6456 0.0000 0.0000 -1.6456 0.0000 -22.4987 -22.4987 -174.7788 0.0000 0.0000 0.0000 -1.2107 -0.0000 -0.0000 -7.4996 -29.3818 -29.3818 1.2106 -0.0000 0.0000 (E)|(E)|(A1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A1)|(A1)|(A1)|(E)|(E)|(A2)|(E)|(E)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A1) (A1)|(A1)|(A1)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E) 0 1-A1 -132.5546597 9.056E-9 2.817E-4 0.0448698 0.0484643 -132.5061954 -132.5052512 -132.5327536 0.7828135,0.7828159,-1.5656294,0.,0.,-0.0000056 C03V [C3(C1C1N1),3SGV(H1)] 0. -0.0000015 -1.5096735 0.0447399 0. 0. 0. 0.0474904 -0.0015447 0. -0.0016423 -0.0442843 0.1219803 0. 0. 0. 0.0038504 0.0409232 0. 0.0051421 0.0217305 0.0339367 0.0507753 0.0350946 0.0508593 0.092712 -0.020006 0.0042001 -0.002304 0.0219171 0.0339367 -0.0507754 -0.0350946 -0.0508593 0.092712 -0.020006 -0.0042001 -0.002304 0.0219171 0.0887809 0. 0. 0. 0.0868467 -0.0003763 0. 0.0004356 0.3015222 -0.3244881 0. 0. 0. -0.3241456 0.000093 0. 0.0001407 -0.3231802 17.8566667|0.|17.9097757|0.|-0.0185671|34.3406544 -0.000000000 0.000073809 -0.000879057 0.000000000 -0.000296481 0.000318114 -0.000251751 0.000141460 0.000323110 0.000251751 0.000141460 0.000323110 -0.000000000 0.000132135 -0.000160041 0.000000000 -0.000192383 0.000074764 38.0281 AuxInfo=1/0/N:1;5;6;2;3;4/rA:6nC0H0H0H0C0N0/rB:;;;;;/rC:0,0,-1.1723;0,1.0299,-1.5596;.8919,-.5149,-1.5596;-.8919,-.5149,-1.5596;0,0,.2774;0,0,1.4354;