Gaussian 16 GINC-GRA741 AHAACK Title Card Required ES64L-G16RevC.01 20-May-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 5 5 11 11 80 (5D, 7F) 6-311++G(d,p) 9 C1[X(CH2N2)] RB3LYP 6-311++G(d,p) FOpt #p opt freq b3lyp/6-311++g(d,p) symm=follow 40.024100000000004 0 1 AuxInfo=1/0/N:1,3,2/CRV:1.2,3.1/rA:5C2N1NHH/rB:s1;s1;s3;s3;/rC:;;;;; g16 Output=/project/6006388/ahaack/AbInitio/02_Adenine/Fragments/NH2CN_OptFreqEhigh_bent2.log chk=NH2CN_OptFreqEhigh_bent2.chk mem=2048MB nprocshared=8 #p opt freq b3lyp/6-311++g(d,p) symm=follow 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=1111,11=2,25=1,30=1,71=1,74=-5/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=5/2 99//99 2/9=110,15=5/2 3/5=4,6=6,7=1111,11=2,25=1,30=1,71=1,74=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=5/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 1 2 3 4 5 12 14 14 1 1 12.0000000 14.0030740 14.0030740 1.0078250 1.0078250 0 2 2 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/software/gaussian/g16.c01/l101.exe) Berny optimization. R1 R2 R3 R4 1 1 3 3 2 3 4 5 1.155 1.341 1.0094 1.0091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 1 1 4 3 3 3 4 5 5 115.0467 115.212 113.0033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A4 A5 2 2 1 1 3 3 4 4 -1 -2 180.8957 estimate D2E/DX2|estimate D2E/DX2 173.8101 D1 1 3 5 4 135.0919 estimate|D2E/DX2 0.10000e-02 0.10000e-05 F 83 A 80 A 126 83 59.4663101782 5 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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= 80 RedAO= T EigKep= 5.55D-04 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Berny optimization. local minimum Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01230 0.02483 0.09237 0.16115 0.17154 0.46092 0.47238 0.54644 1.31340 -4.16995008e-07 R1 R2 R3 R4 A1 A2 A3 A4 A5 D1 2.18821 2.53290 1.91032 1.91037 2.02417 2.02386 1.99034 3.15507 3.04683 2.41968 -0.00040 -0.00011 -0.00009 -0.00011 -0.00001 0.00004 -0.00005 0.00009 -0.00002 -0.00004 -0.00027 0.00037 0.00011 0.00009 -0.00060 -0.00024 -0.00092 0.00099 -0.00045 -0.00230 -0.00008 -0.00041 -0.00023 -0.00027 0.00000 -0.00005 0.00002 0.00000 -0.00020 -0.00004 -0.00035 -0.00003 -0.00012 -0.00018 -0.00057 -0.00027 -0.00088 0.00099 -0.00065 -0.00236 2.18786 2.53287 1.91020 1.91020 2.02360 2.02359 1.98946 3.15607 3.04618 2.41733 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000405 0.000146 0.001205 0.000622 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.055648e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 1 1 3 3 2 3 4 5 1.158 1.3404 1.0109 1.0109 -DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 1 1 4 3 3 3 4 5 5 115.9761 115.9585 114.0381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A4 A5 2 2 1 1 3 3 4 4 -1 -2 180.7723 -DE/DX = 0.0001|-DE/DX = 0.0 174.5705 1 0 0 0 0 0 40.024100000000004 AuxInfo=1/0/N:1,3,2/CRV:1.2,3.1/rA:5C2N1NHH/rB:s1;s1;s3;s3;/rC:;;;;; 0.000000 1.154969 0.000000 1.340977 2.495129 0.000000 1.990763 3.068271 1.009379 0.000000 1.992324 3.071598 1.009109 1.683220 0.000000 CH2N2 C1 1 C1 1 C1 1 0 0 0 0 0 40.024100000000004 AuxInfo=1/0/N:1,3,2/CRV:1.2,3.1/rA:5C2N1NHH/rB:s1;s1;s3;s3;/rC:;;;;; 310.2209937 10.2068059 9.9601198 0 0 0 0 0 40.024100000000004 AuxInfo=1/0/N:1,3,2/CRV:1.2,3.1/rA:5C2N1NHH/rB:s1;s1;s3;s3;/rC:;;;;; 0.000000 1.157950 0.000000 1.340352 2.497686 0.000000 2.001347 3.082817 1.010896 0.000000 2.001184 3.083136 1.010926 1.696009 0.000000 0 1 -1 -1 -1 40.024100000000004 AuxInfo=1/0/N:1,2,3,4,5/E:(2,3)(4,5)/CRV:1.2,2.2,3.2,4.3,5.3/rA:5C2N2N2H3H3/rB:;;s1s2s3;s1s2s3;/rC:;;;;; 312.1072196 10.1783908 9.9226492 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= 83 83 83 83 83 MxSgAt= 5 MxSgA2= 5. 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 83 A 80 A 80 126 83 11 11 59.3486138309 5 5 5 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 83 A 80 A 80 126 83 11 11 59.3552012150 5 5 5 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 83 A 80 A 80 126 83 11 11 59.3706013028 5 5 5 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 83 A 80 A 80 126 83 11 11 59.3736744799 5 5 5 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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= 80 RedAO= T EigKep= 5.57D-04 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 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= 83 83 83 83 83 MxSgAt= 5 MxSgA2= 5. 1 Closed 1 1 1 -148.729578222811 -148.742936401564 -0.013358178753 -148.816604545917 -0.073668144352 -148.826740375748 -0.010135829832 -148.834807889842 -0.008067514093 -148.834910281448 -0.000102391606 -148.834912090938 -0.000001809491 -148.834912105062 -0.000000014124 -148.834912105288 -0.000000000226 -148.834912105302 -0.000000000014 -148.834912105303 -0.000000000000 -148.834912105 11 1.482867493539e+02 -4.664285292988e+02 1.098405576614e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 268435456 LenX= 263169562 LenY= 263162232 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. -1.77224665e+00 6.30184859e-04 4.03030070e-01 1 2 3 4 5 6 7 7 1 1 -0.004135296 0.000125124 0.000928242 0.005925704 -0.000009233 -0.000478714 0.000435563 -0.000336236 -0.000264751 -0.001158051 -0.001895014 0.000189406 -0.001067920 0.002115359 -0.000374183 0.005925704 0.002072314 (Enter /opt/software/gaussian/g16.c01/l716.exe) Closed 1 1 1 -148.834935106564 -148.834969501046 -0.000034394482 -148.834968712403 0.000000788643 -148.834970117924 -0.000001405520 -148.834970182999 -0.000000065075 -148.834970191944 -0.000000008945 -148.834970192197 -0.000000000253 -148.834970192203 -0.000000000006 -148.834970192 8 1.482595423015e+02 -4.662287177649e+02 1.097605307912e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 268435456 LenX= 263169562 LenY= 263162232 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. (Enter /opt/software/gaussian/g16.c01/l716.exe) PT98.600S 2021-05-20T16:21:00.000+02:00 -1.80549725e+00 -5.98797343e-02 3.05010431e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -148.8349702 9.823E-9 1.409E-4 -0.8708909,1.7863628,-0.9154718,0.164552,1.3541083,-0.3186986 C01 [X(C1H2N2)] -1.8044064 -0.0303938 -0.3156435 0.000285896 -0.000101901 -0.000060099 -0.000403160 0.000043492 0.000039247 0.000052205 0.000089833 0.000016916 0.000042949 0.000087379 -0.000017998 0.000022110 -0.000118803 0.000021935 40.024100000000004 AuxInfo=1/0/N:1,3,2/CRV:1.2,3.1/rA:5C2N1NHH/rB:s1;s1;s3;s3;/rC:;;;;; Gaussian 16 GINC-GRA741 AHAACK Title Card Required ES64L-G16RevC.01 9 C1[X(CH2N2)] RB3LYP 6-311++G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311++G(d,p)Freq 0 0 0 0 0 40.024100000000004 AuxInfo=1/0/N:1,3,2/CRV:1.2,3.1/rA:5C2N1NHH/rB:s1;s1;s3;s3;/rC:;;;;; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 12 14 14 1 1 12.0000000 14.0030740 14.0030740 1.0078250 1.0078250 0 2 2 1 1 3.6000000 4.5500000 4.5500000 1.0000000 1.0000000 (Enter /opt/software/gaussian/g16.c01/l101.exe) Structure from the checkpoint file: "NH2CN_OptFreqEhigh_bent2.chk" Berny optimization. R1 R2 R3 R4 1 1 3 3 2 3 4 5 1.158 1.3404 1.0109 1.0109 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 1 1 4 3 3 3 4 5 5 115.9761 115.9585 114.0381 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A4 A5 2 2 1 1 3 3 4 4 -1 -2 180.7723 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.5705 D1 1 3 5 4 138.6377 calculate|D2E/DX2|analytically 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. 0.01237 0.02386 0.08978 0.12565 0.15202 0.46132 0.46310 0.51716 1.19689 Angle between quadratic step and forces= 73.28 degrees. 1 2 0.00070556 0.00000088 0.00000129 0.00000083 R1 R2 R3 R4 A1 A2 A3 A4 A5 D1 2.18821 2.53290 1.91032 1.91037 2.02417 2.02386 1.99034 3.15507 3.04683 2.41968 -0.00041 -0.00011 -0.00009 -0.00011 -0.00001 0.00004 -0.00005 0.00009 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00035 -0.00003 -0.00011 -0.00017 -0.00065 -0.00034 -0.00103 0.00103 -0.00072 -0.00278 -0.00035 -0.00003 -0.00011 -0.00017 -0.00065 -0.00035 -0.00103 0.00103 -0.00072 -0.00278 2.18786 2.53287 1.91021 1.91021 2.02351 2.02351 1.98931 3.15610 3.04611 2.41691 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000405 0.000146 0.001432 0.000706 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.207488e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 1 1 3 3 2 3 4 5 1.158 1.3404 1.0109 1.0109 -DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 1 1 4 3 3 3 4 5 5 115.9761 115.9585 114.0381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A4 A5 2 2 1 1 3 3 4 4 -1 -2 180.7723 -DE/DX = 0.0001|-DE/DX = 0.0 174.5705 1 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 83 A 80 A 80 126 83 11 11 59.3736744799 5 5 5 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 0.000000 1.157950 0.000000 1.340352 2.497686 0.000000 2.001347 3.082817 1.010896 0.000000 2.001184 3.083136 1.010926 1.696009 0.000000 CH2N2 C1 1 C1 1 C1 1 0 0 0 0 0 40.024100000000004 AuxInfo=1/0/N:1,3,2/CRV:1.2,3.1/rA:5C2N1NHH/rB:s1;s1;s3;s3;/rC:;;;;; 312.1072196 10.1783908 9.9226492 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= 80 RedAO= T EigKep= 5.57D-04 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 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= 83 83 83 83 83 MxSgAt= 5 MxSgA2= 5. 1 Closed 1 1 1 -148.834970183898 -148.834970183898 0.000000000000 -148.834970184 2 1.482595431459e+02 -4.662287132064e+02 1.097605253966e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 268435456 LenX= 263169562 LenY= 263162232 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using compressed storage, NAtomX= 5. Will process 6 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111 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. 1526 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=12475206. 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= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 268435456 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 15 vectors produced by pass 0 Test12= 4.22D-15 5.56D-09 XBig12= 3.83D+01 3.98D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 4.22D-15 5.56D-09 XBig12= 2.44D+01 1.26D+00. 15 vectors produced by pass 2 Test12= 4.22D-15 5.56D-09 XBig12= 3.18D-01 1.25D-01. 15 vectors produced by pass 3 Test12= 4.22D-15 5.56D-09 XBig12= 1.17D-03 9.17D-03. 15 vectors produced by pass 4 Test12= 4.22D-15 5.56D-09 XBig12= 4.46D-06 6.73D-04. 13 vectors produced by pass 5 Test12= 4.22D-15 5.56D-09 XBig12= 6.76D-09 2.01D-05. 5 vectors produced by pass 6 Test12= 4.22D-15 5.56D-09 XBig12= 5.95D-12 5.66D-07. 1 vectors produced by pass 7 Test12= 4.22D-15 5.56D-09 XBig12= 4.35D-15 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 94 with 15 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 24.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 37.799 0.004 17.669 0.170 -0.000 17.022 61.598 0.016 23.126 0.619 -0.000 21.142 (Enter /opt/software/gaussian/g16.c01/l716.exe) PT62.800S 2021-05-20T16:21:08.000+02:00 -1.79389648e+00 -9.68473952e-06 3.71986846e-01 3.77994549e+01 4.33962604e-03 1.76689822e+01 1.69730612e-01 -1.13486061e-04 1.70223188e+01 0.0010 0.0012 0.0013 13.4314 15.1405 37.6173 411.5354 478.4558 545.4111 1 2 3 4 5 6 7 8 9 A|A|A|A|A|A|A|A|A 411.5352 478.4558 545.4103 1096.8639 1189.6385 1632.7525 2350.9586 3555.0245 3648.3816 3.9673 1.5259 3.9155 5.9697 1.3288 1.1122 12.2339 1.0456 1.1004 0.3959 0.2058 0.6863 4.2316 1.1080 1.7470 39.8387 7.7861 8.6301 0.0068 145.0069 111.5597 9.9699 0.3632 48.4130 126.3499 43.4774 70.7764 -0.00 0.44 0.00 0.00 -0.24 -0.00 -0.00 -0.09 0.00 -0.50 -0.35 -0.06 0.50 -0.35 0.06 0.01 0.00 -0.17 0.00 -0.00 0.10 -0.04 -0.00 -0.05 0.24 -0.07 0.64 0.24 0.07 0.65 0.01 0.00 0.39 0.01 -0.00 -0.16 -0.05 0.00 -0.26 0.19 -0.13 0.57 0.19 0.13 0.57 -0.19 0.00 0.01 -0.37 -0.00 -0.01 0.46 -0.00 -0.01 0.55 0.01 0.07 0.55 -0.01 0.07 -0.00 0.12 0.00 -0.00 -0.02 -0.00 0.00 -0.11 0.00 0.66 0.21 0.12 -0.65 0.21 -0.12 -0.00 -0.00 0.02 0.01 0.00 -0.00 -0.09 0.00 0.01 0.55 0.40 -0.17 0.55 -0.40 -0.17 0.81 0.00 0.01 -0.54 -0.00 -0.01 -0.13 0.00 0.01 -0.12 0.01 -0.06 -0.12 -0.01 -0.06 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.05 -0.00 0.03 0.32 -0.60 -0.19 0.32 0.60 -0.19 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.08 -0.00 -0.33 0.59 0.21 0.33 0.59 -0.21 6 7 7 1 1 298.150 1.00000 1 2 3 4 5 6 7 7 1 1 12.00000 14.00307 14.00307 1.00783 1.00783 42.02180 5.78244 177.31105 181.88099 0.99989 -1.0E-5 -0.01501 1.0E-5 1.0 4.0E-5 0.01501 -4.0E-5 0.99989 asymmetric 1 14.97878 0.48849 0.47621 312.10722 10.17839 9.92265 89175.7 592.11 688.39 784.72 1578.14 1711.62 2349.17 3382.51 5114.89 5249.21 0.033965 0.037575 0.038519 0.010345 -148.801005 -148.797395 -148.796451 -148.824625 23.579 10.399 59.298 0.000 0.000 0.000 0.889 2.981 37.134 0.889 2.981 19.861 21.801 4.437 2.302 1 0.776 1.445 0.921 2 0.835 1.298 0.714 3 0.901 1.150 0.554 0.174446e-04 -4.758339 -10.956481 0.732111e+11 10.864577 25.016613 0.333298e-15 -15.477168 -35.637496 1 0.429413e+00 -0.367125 -0.845336 2 0.350017e+00 -0.455911 -1.049773 3 0.288999e+00 -0.539104 -1.241333 0.139878e+01 0.145748 0.335598 1 0.115909e+01 0.064116 0.147632 2 0.111034e+01 0.045455 0.104664 3 0.107751e+01 0.032422 0.074655 0.100000e+01 0.000000 0.000000 0.107070e+08 7.029666 16.186404 0.488835e+04 3.689163 8.494611 Title Card Required ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -148.8349702 3.548E-9 1.41E-4 0.0339652 0.0375749 -148.7973953 -148.7964511 -148.8246252 -0.8708917,1.7863631,-0.9154714,0.1645519,1.3541083,-0.3186984 C01 [X(C1H2N2)] -1.8044068 -0.0303942 -0.3156438 1.115556 -0.0145777 -0.1013304 -0.005309 0.0111736 0.0168758 -0.0198377 0.016606 0.1531143 -0.521614 0.004904 0.0420846 -0.0012178 -0.34219 -0.0000384 -0.0151123 0.0001855 -0.3410039 -0.9684727 0.012523 0.0859067 0.0260513 -0.1127911 -0.0392268 0.2076662 -0.0396607 -0.4476599 0.1876268 0.052855 -0.0196568 0.0509546 0.2115394 -0.0196547 -0.0934637 -0.0440724 0.3278439 0.1869038 -0.0557044 -0.0070041 -0.0704791 0.2322681 0.0420441 -0.0792526 0.0669416 0.3077056 37.7694995|-0.160038|17.6617786|-0.7902878|-0.0673969|17.0594778 0.000286320 -0.000101894 -0.000060115 -0.000403507 0.000043340 0.000039274 0.000051705 0.000090053 0.000017126 0.000043227 0.000087382 -0.000018167 0.000022256 -0.000118881 0.000021882 40.024100000000004 AuxInfo=1/0/N:1,3,2/CRV:1.2,3.1/rA:5C2N1NHH/rB:s1;s1;s3;s3;/rC:;;;;; Gaussian 16 20-May-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 9 C1[X(CH2N2)] RCCSD(T)-FC 6-311++G(d,p) SP #p CCSD(T)/6-311++G(d,p) Geom=AllCheck 0 0 0 0 0 40.024100000000004 AuxInfo=1/0/N:1,3,2/CRV:1.2,3.1/rA:5C2N1NHH/rB:s1;s1;s3;s3;/rC:;;;;; chk=NH2CN_OptFreqEhigh_bent2.chk nosave mem=2048MB nprocshared=8 #p CCSD(T)/6-311++G(d,p) Geom=AllCheck 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1111,11=9,14=-4,25=1,30=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,9=120000,10=2/1,4 9/5=7,14=2/13 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 12 14 14 1 1 12.0000000 14.0030740 14.0030740 1.0078250 1.0078250 0 2 2 1 1 3.6000000 4.5500000 4.5500000 1.0000000 1.0000000 (Enter /opt/software/gaussian/g16.c01/l101.exe) Structure from the checkpoint file: "NH2CN_OptFreqEhigh_bent2.chk" 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 83 A 80 A 80 126 83 11 11 59.3736744799 5 5 5 1.00e+00 60 F IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 0.000000 1.157950 0.000000 1.340352 2.497686 0.000000 2.001347 3.082817 1.010896 0.000000 2.001184 3.083136 1.010926 1.696009 0.000000 CH2N2 C1 1 C1 1 C1 1 0 0 0 0 0 40.024100000000004 AuxInfo=1/0/N:1,3,2/CRV:1.2,3.1/rA:5C2N1NHH/rB:s1;s1;s3;s3;/rC:;;;;; 312.1072196 10.1783908 9.9226492 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= 80 RedAO= T EigKep= 5.57D-04 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 1 Closed 1 1 1 -147.813816020943 -147.916912969972 -0.103096949029 -147.943874906965 -0.026961936993 -147.953152300807 -0.009277393842 -147.953685191160 -0.000532890353 -147.953726614211 -0.000041423051 -147.953733638058 -0.000007023848 -147.953735809054 -0.000002170996 -147.953736335724 -0.000000526670 -147.953736364869 -0.000000029145 -147.953736365629 -0.000000000760 -147.953736365646 -0.000000000017 -147.953736365646 -0.000000000000 -147.953736366 13 1.477154627334e+02 -4.652410789466e+02 1.101982053677e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 268435456 LenX= 263169562 LenY= 263162232 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 0.2133132751e-01 0.1171849985e+00 0.2133132751e-01 -0.6261497904e-01 -0.3527522719e+00 -0.6261497904e-01 0.1076962234e+01 -0.4779822300e+00 -0.14843171859564e+03 (Enter /opt/software/gaussian/g16.c01/l913.exe) CIDS: MDV= 268435456. Frozen-core window: NFC= 3 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=12181479. 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= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. CIDS: In Core Option IDoMem= 1. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Produce multiple copies of IABC intergrals Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 72 NAB= 36 NAA= 0 NBB= 0. MP4(R+Q)= 0.97856317D-02 Maximum subspace dimension= 5 A-vector RMS= 4.3630835D-03 Max= 1.6873789D-02 conv= 1.00D-05. RLE energy= -0.4693993476 E3= -0.12953681D-02 EUMP3= -0.14843301396D+03 E4(DQ)= -0.31991464D-02 UMP4(DQ)= -0.14843621311D+03 E4(SDQ)= -0.99843541D-02 UMP4(SDQ)= -0.14844299832D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.46924254 E(Corr)= -148.42297890 NORM(A)= 0.10752948D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 72 NAB= 36 NAA= 0 NBB= 0. A-vector RMS= 5.6257846D-04 Max= 6.2543426D-03 conv= 1.00D-05. RLE energy= -0.4866695734 DE(Corr)= -0.48557802 E(CORR)= -148.43931438 Delta=-1.63D-02 NORM(A)= 0.10829427D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 72 NAB= 36 NAA= 0 NBB= 0. A-vector RMS= 5.5986997D-04 Max= 2.6793318D-03 conv= 1.00D-05. RLE energy= -0.4876291580 DE(Corr)= -0.48622010 E(CORR)= -148.43995647 Delta=-6.42D-04 NORM(A)= 0.10848722D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 72 NAB= 36 NAA= 0 NBB= 0. A-vector RMS= 1.2329080D-04 Max= 6.9792017D-04 conv= 1.00D-05. RLE energy= -0.4878922226 DE(Corr)= -0.48776967 E(CORR)= -148.44150603 Delta=-1.55D-03 NORM(A)= 0.10854068D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 72 NAB= 36 NAA= 0 NBB= 0. A-vector RMS= 5.3451451D-05 Max= 2.1706064D-04 conv= 1.00D-05. RLE energy= -0.4879601951 DE(Corr)= -0.48791986 E(CORR)= -148.44165623 Delta=-1.50D-04 NORM(A)= 0.10855442D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 72 NAB= 36 NAA= 0 NBB= 0. A-vector RMS= 1.4526565D-05 Max= 9.2152890D-05 conv= 1.00D-05. RLE energy= -0.4879372056 DE(Corr)= -0.48794453 E(CORR)= -148.44168090 Delta=-2.47D-05 NORM(A)= 0.10855433D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 72 NAB= 36 NAA= 0 NBB= 0. A-vector RMS= 5.5748583D-06 Max= 3.3597681D-05 conv= 1.00D-05. RLE energy= -0.4879440210 DE(Corr)= -0.48794599 E(CORR)= -148.44168235 Delta=-1.46D-06 NORM(A)= 0.10855458D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 72 NAB= 36 NAA= 0 NBB= 0. A-vector RMS= 2.3475611D-06 Max= 1.5212759D-05 conv= 1.00D-05. RLE energy= -0.4879436607 DE(Corr)= -0.48794428 E(CORR)= -148.44168064 Delta= 1.71D-06 NORM(A)= 0.10855458D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 72 NAB= 36 NAA= 0 NBB= 0. A-vector RMS= 1.1441520D-06 Max= 6.3459734D-06 conv= 1.00D-05. RLE energy= -0.4879448053 DE(Corr)= -0.48794500 E(CORR)= -148.44168137 Delta=-7.27D-07 NORM(A)= 0.10855464D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 72 NAB= 36 NAA= 0 NBB= 0. A-vector RMS= 4.1719284D-07 Max= 3.0406314D-06 conv= 1.00D-05. RLE energy= -0.4879451905 DE(Corr)= -0.48794506 E(CORR)= -148.44168142 Delta=-5.29D-08 NORM(A)= 0.10855469D+01 CI/CC converged in 10 iterations to DelEn=-5.29D-08 Conv= 1.00D-07 ErrA1= 4.17D-07 Conv= 1.00D-05 Wavefunction amplitudes converged. E(Corr)= -148.44168142 Largest amplitude= 6.24D-02 T4(AAA)= -0.51190066D-03 T4(AAB)= -0.10487719D-01 T5(AAA)= 0.32487538D-04 T5(AAB)= 0.50920485D-03 Time for triples= 13.51 seconds. T4(CCSD)= -0.21999240D-01 T5(CCSD)= 0.10833848D-02 CCSD(T)= -0.14846259728D+03 Discarding MO integrals. PT54.600S 2021-05-20T16:21:16.000+02:00 GINC-GRA741 AHAACK 2021-05-20T00:00:00.000+02:00 0 Title Card Required 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-147.9537364 MP2=-148.4317186 MP3=-148.433014 MP4D=-148.4459987 MP4DQ=-148.4362131 MP4SDQ=-148.4429983 CCSD=-148.4416814 CCSD(T)=-148.4625973 RMSD=2.505e-09 PG=C01 [X(C1H2N2)] 0 0.2089774647 0.0044369126 0.0150494523 0 1.3658979176 -0.0053352654 -0.0327813366 0 -1.1263539289 0.0214333057 0.1297033867 0 -1.5981412383 -0.8524048214 -0.0593306013 0 -1.593039215 0.8325258685 -0.2527959011