Gaussian 16 GINC-GRA1269 AHAACK A1 94 m/z ES64L-G16RevC.01 19-May-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 11 11 24 24 182 (5D, 7F) 6-311++G(d,p) 27 27 C1[X(C4H4N3)] C1[X(C4H4N3)] RB3LYP 6-311++G(d,p) FOpt #p opt freq rb3lyp/6-311++g(d,p) 90.0629 1 1 AuxInfo=1/0/N:8,2,3,1,9,7,4/CRV:1.2,2.3,3.3,4.3,5.2,6.2/rA:11C3C3C3NHHN2C2N2HH/rB:s1;;s1s3;s4;s3;s2s3;;s1s8;s8;s2;/rC:;;;;;;;;;;; g16 Output=/project/6006388/ahaack/AbInitio/02_Adenine/iochem/A1_94_OptFreq_Ehigh.log chk=A1_94_OptFreq_Ehigh.chk mem=4096MB nprocshared=8 #p opt freq rb3lyp/6-311++g(d,p) 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=-5,116=1/1,2,3 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=110/2 99//99 2/9=110/2 3/5=4,6=6,7=1111,11=2,25=1,30=1,71=1,74=-5,116=1/1,2,3 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=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 A1 94 m/z 1 2 3 4 5 6 7 8 9 10 11 12 12 12 14 1 1 14 12 14 1 1 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 14.0030740 12.0000000 14.0030740 1.0078250 1.0078250 0 0 0 2 1 1 2 0 2 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 /opt/software/gaussian/g16.c01/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 2 2 3 3 3 4 8 8 2 4 9 7 11 4 6 7 5 9 10 1.3934 1.3851 1.3474 1.3456 1.0794 1.3535 1.0802 1.3262 1.0121 1.1508 1.0726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 2 2 4 1 1 7 4 4 6 1 1 3 2 1 1 1 2 2 2 3 3 3 4 4 4 7 4 9 9 7 11 11 6 7 7 3 5 5 3 106.4712 130.6574 122.8714 108.9236 127.9259 123.1505 122.5674 112.1173 125.3153 105.6511 127.5164 126.8325 106.8368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A14 A15 A16 A17 9 1 9 1 8 9 8 9 10 8 10 8 11 5 11 5 -1 -1 -2 -2 180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 183.3049 180.0 180.0416 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 4 4 9 9 2 2 9 9 1 11 6 6 7 7 4 6 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 2 2 2 2 4 4 4 4 7 7 4 4 4 4 7 7 7 11 7 11 3 5 3 5 3 3 1 5 1 5 2 2 0.0016 -179.9448 -179.992 0.0617 -0.0207 -179.9618 179.9735 0.0324 0.0187 179.9682 -179.9592 -0.0176 0.034 179.9756 -0.0333 179.9597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 189 A 182 A 288 189 266.2620113030 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= 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= 182 RedAO= T EigKep= 1.41D-05 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Berny optimization. local minimum Step number 6 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00540 0.02017 0.02122 0.02140 0.02252 0.02444 0.03960 0.04561 0.06308 0.09074 0.14175 0.15807 0.16003 0.18177 0.23353 0.26558 0.35964 0.36071 0.37468 0.42266 0.42650 0.45656 0.49260 0.53498 0.54998 0.58107 1.36194 -3.41586240e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 2.63611 2.61824 2.54100 2.54047 2.04098 2.55783 2.04140 2.50526 1.91287 2.17363 2.02894 1.85660 2.27014 2.15645 1.90282 2.23036 2.15001 2.13495 1.95915 2.18908 1.84300 2.22655 2.21363 1.86321 3.14253 3.19570 3.14109 3.14169 -0.00005 -3.14155 3.14149 -0.00000 -0.00003 -3.14145 -3.14158 0.00018 0.00011 -3.14157 3.14159 -0.00017 0.00010 3.14153 -0.00013 3.14157 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00002 -0.00000 0.00002 -0.00000 -0.00001 0.00001 0.00002 -0.00004 0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00005 0.00014 -0.00002 0.00004 0.00003 -0.00002 0.00002 -0.00004 -0.00001 -0.00004 0.00004 -0.00008 -0.00001 0.00009 0.00002 0.00002 -0.00004 0.00001 -0.00005 0.00004 0.00006 -0.00004 -0.00001 0.00005 0.00027 0.00020 0.00051 -0.00010 0.00005 -0.00005 0.00006 -0.00004 0.00005 0.00003 0.00004 0.00002 -0.00013 -0.00003 -0.00001 0.00000 -0.00013 -0.00012 0.00017 0.00004 0.00004 -0.00013 0.00003 -0.00002 -0.00002 0.00004 -0.00001 0.00004 0.00000 0.00002 -0.00001 0.00003 0.00001 -0.00004 -0.00003 -0.00005 0.00008 0.00005 -0.00006 0.00000 0.00004 0.00003 -0.00006 0.00003 -0.00011 0.00004 0.00014 -0.00002 0.00006 0.00005 0.00001 0.00001 -0.00010 -0.00009 -0.00006 -0.00004 0.00001 0.00001 0.00005 0.00003 0.00011 0.00010 -0.00007 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00003 -0.00005 0.00000 0.00005 -0.00001 -0.00003 0.00004 0.00006 -0.00011 0.00005 0.00009 -0.00002 -0.00008 0.00008 0.00017 0.00024 0.00065 -0.00012 0.00011 -0.00000 0.00008 -0.00004 -0.00006 -0.00006 -0.00002 -0.00002 -0.00013 -0.00002 0.00004 0.00004 -0.00002 -0.00002 0.00009 0.00003 2.63610 2.61825 2.54101 2.54049 2.04099 2.55785 2.04140 2.50526 1.91286 2.17362 2.02897 1.85655 2.27014 2.15650 1.90281 2.23033 2.15005 2.13502 1.95904 2.18913 1.84309 2.22654 2.21355 1.86329 3.14270 3.19594 3.14174 3.14158 0.00006 -3.14155 3.14157 -0.00004 -0.00008 -3.14151 3.14159 0.00016 -0.00002 -3.14159 -3.14156 -0.00013 0.00008 3.14150 -0.00004 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000013 0.000500 0.000149 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.676226e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 2 2 3 3 3 4 8 8 2 4 9 7 11 4 6 7 5 9 10 1.395 1.3855 1.3446 1.3444 1.08 1.3535 1.0803 1.3257 1.0122 1.1502 1.0737 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 2 2 4 1 1 7 4 4 6 1 1 3 2 1 1 1 2 2 2 3 3 3 4 4 4 7 4 9 9 7 11 11 6 7 7 3 5 5 3 106.3753 130.0692 123.5556 109.0235 127.7902 123.1864 122.3238 112.251 125.4252 105.5962 127.5721 126.8317 106.7541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A14 A15 A16 9 1 9 8 9 8 10 8 10 11 5 11 -1 -1 -2 180.0538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 183.1 179.9712 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 4 4 9 9 2 2 9 9 1 11 6 6 7 7 4 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 2 2 2 2 4 4 4 4 7 7 4 4 4 4 7 7 11 7 11 3 5 3 5 3 3 1 5 1 5 2 -0.0031 -179.9975 179.9943 -0.0001 -0.0014 -179.992 180.001 0.0105 0.0064 -179.9989 -180.0003 -0.0097 0.0057 179.9963 -0.0076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 90.0629 AuxInfo=1/0/N:8,2,3,1,9,7,4/CRV:1.2,2.3,3.3,4.3,5.2,6.2/rA:11C3C3C3NHHN2C2N2HH/rB:s1;;s1s3;s4;s3;s2s3;;s1s8;s8;s2;/rC:;;;;;;;;;;; 0.000000 1.393390 0.000000 2.182213 2.145566 0.000000 1.385088 2.225853 1.353530 0.000000 2.156458 3.212271 2.121067 1.012121 0.000000 3.219567 3.191180 1.080169 2.138414 2.543695 0.000000 2.229005 1.345648 1.326220 2.223199 3.194688 2.140528 0.000000 2.497192 3.545385 4.615976 3.473050 3.636527 5.578677 4.680121 0.000000 1.347386 2.490665 3.476679 2.399949 2.752476 4.462478 3.549476 1.150839 0.000000 3.569451 4.570376 5.682031 4.507882 4.568762 6.629686 5.741151 1.072622 2.223460 0.000000 2.226096 1.079397 3.178817 3.278920 4.241213 4.184884 2.136452 3.791650 2.939663 4.701782 0.000000 C4H4N3(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 90.0629 AuxInfo=1/0/N:8,2,3,1,9,7,4/CRV:1.2,2.3,3.3,4.3,5.2,6.2/rA:11C3C3C3NHHN2C2N2HH/rB:s1;;s1s3;s4;s3;s2s3;;s1s8;s8;s2;/rC:;;;;;;;;;;; 9.2939385 2.0443204 1.6757237 0 0 0 0 0 0 0 0 0 0 0 90.0629 AuxInfo=1/0/N:8,2,3,1,9,7,4/CRV:1.2,2.3,3.3,4.3,5.2,6.2/rA:11C3C3C3NHHN2C2N2HH/rB:s1;;s1s3;s4;s3;s2s3;;s1s8;s8;s2;/rC:;;;;;;;;;;; 0.000000 1.394968 0.000000 2.181775 2.142983 0.000000 1.385515 2.226067 1.353548 0.000000 2.157463 3.213005 2.121184 1.012247 0.000000 3.218313 3.189238 1.080261 2.136054 2.540051 0.000000 2.230648 1.344359 1.325727 2.224549 3.195846 2.141204 0.000000 2.493968 3.537028 4.616379 3.478783 3.650129 5.580113 4.675127 0.000000 1.344639 2.483716 3.477132 2.405671 2.764366 4.463463 3.545827 1.150237 0.000000 3.567341 4.562925 5.683689 4.514634 4.583737 6.632618 5.736903 1.073671 2.223908 0.000000 2.226846 1.080039 3.177274 3.279403 4.242226 4.184391 2.136185 3.776173 2.927610 4.686325 0.000000 C4H4N3(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 90.0629 AuxInfo=1/0/N:8,2,3,1,9,7,4/CRV:1.2,2.3,3.3,4.3,5.2,6.2/rA:11C3C3C3NHHN2C2N2HH/rB:s1;;s1s3;s4;s3;s2s3;;s1s8;s8;s2;/rC:;;;;;;;;;;; 9.2899602 2.0460819 1.6767774 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= 189 189 189 189 189 MxSgAt= 11 MxSgA2= 11. 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 189 A 182 A 182 288 189 24 24 266.3114817631 11 11 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 189 A 182 A 182 288 189 24 24 266.4323563063 11 11 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 189 A 182 A 182 288 189 24 24 266.3179433071 11 11 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 189 A 182 A 182 288 189 24 24 266.3220449925 11 11 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 189 A 182 A 182 288 189 24 24 266.3225873455 11 11 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= 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= 182 RedAO= T EigKep= 1.46D-05 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 189 189 189 189 189 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 1 1 -318.713447387611 -318.251375915243 0.462071472368 -318.723504646789 -0.472128731546 -318.831641103856 -0.108136457068 -318.834365893629 -0.002724789772 -318.836981168477 -0.002615274848 -318.837359444213 -0.000378275736 -318.837483768941 -0.000124324728 -318.837516769116 -0.000033000176 -318.837522016530 -0.000005247413 -318.837522076434 -0.000000059904 -318.837522123731 -0.000000047298 -318.837522125115 -0.000000001384 -318.837522125157 -0.000000000042 -318.837522125 14 3.175852162145e+02 -1.264888263473e+03 3.622035138304e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 536870912 LenX= 398126311 LenY= 398090149 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. 2.78679576e+00 -1.08001519e+00 4.24943826e-04 1 2 3 4 5 6 7 8 9 10 11 6 6 6 7 1 1 7 6 7 1 1 -0.002834438 -0.002373530 0.000020767 0.001239819 -0.000055565 0.000073264 -0.000462860 0.001274127 0.000032334 0.001055505 -0.000472720 -0.000055839 -0.000023877 -0.000111507 0.000000205 -0.000161674 -0.000247444 0.000020848 -0.000478482 0.000100615 -0.000053215 0.002707756 0.000072851 0.000016175 -0.000054694 0.001560649 -0.000031829 -0.000835597 -0.000111415 0.000005294 -0.000151456 0.000363939 -0.000028006 0.002834438 0.000943555 (Enter /opt/software/gaussian/g16.c01/l716.exe) Closed 1 1 1 -318.837553320101 -318.837554289686 -0.000000969585 -318.837554299842 -0.000000010156 -318.837554300362 -0.000000000520 -318.837554300602 -0.000000000240 -318.837554300641 -0.000000000038 -318.837554300647 -0.000000000007 -318.837554301 7 3.175915386069e+02 -1.265012233326e+03 3.622605530732e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 536870912 LenX= 398126311 LenY= 398090149 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) PT363.300S 2021-05-19T10:50:56.000+02:00 2.77347888e+00 -1.08688105e+00 1.54935126e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -318.8375543 6.698E-9 1.869E-5 12.5934323,-1.9723676,-10.6210647,-4.2599672,0.000453,0.0002781 C01 [X(C4H4N3)] -2.7762161 -1.0798703 -0.0001549 -0.000017702 -0.000000018 0.000002360 -0.000000246 0.000007495 0.000013575 0.000054080 -0.000036888 0.000014887 -0.000006499 0.000046858 -0.000006037 0.000008123 0.000001589 0.000000997 0.000003235 -0.000000175 -0.000001186 -0.000022797 -0.000021972 -0.000017019 0.000032736 0.000016481 -0.000002721 -0.000030820 -0.000012334 -0.000009704 -0.000011445 -0.000004471 0.000005101 -0.000008666 0.000003433 -0.000000254 90.0629 AuxInfo=1/0/N:8,2,3,1,9,7,4/CRV:1.2,2.3,3.3,4.3,5.2,6.2/rA:11C3C3C3NHHN2C2N2HH/rB:s1;;s1s3;s4;s3;s2s3;;s1s8;s8;s2;/rC:;;;;;;;;;;; Gaussian 16 GINC-GRA1269 AHAACK A1 94 m/z ES64L-G16RevC.01 27 C1[X(C4H4N3)] 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 0 0 0 0 0 0 90.0629 AuxInfo=1/0/N:8,2,3,1,9,7,4/CRV:1.2,2.3,3.3,4.3,5.2,6.2/rA:11C3C3C3NHHN2C2N2HH/rB:s1;;s1s3;s4;s3;s2s3;;s1s8;s8;s2;/rC:;;;;;;;;;;; A1 94 m/z Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 12 12 14 1 1 14 12 14 1 1 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 14.0030740 12.0000000 14.0030740 1.0078250 1.0078250 0 0 0 2 1 1 2 0 2 1 1 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 4.5500000 3.6000000 4.5500000 1.0000000 1.0000000 (Enter /opt/software/gaussian/g16.c01/l101.exe) Structure from the checkpoint file: "A1_94_OptFreq_Ehigh.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 2 2 3 3 3 4 8 8 2 4 9 7 11 4 6 7 5 9 10 1.395 1.3855 1.3446 1.3444 1.08 1.3535 1.0803 1.3257 1.0122 1.1502 1.0737 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 2 2 4 1 1 7 4 4 6 1 1 3 2 1 1 1 2 2 2 3 3 3 4 4 4 7 4 9 9 7 11 11 6 7 7 3 5 5 3 106.3753 130.0692 123.5556 109.0235 127.7902 123.1864 122.3238 112.251 125.4252 105.5962 127.5721 126.8317 106.7541 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A14 A15 A16 A17 9 1 9 1 8 9 8 9 10 8 10 8 11 5 11 5 -1 -1 -2 -2 180.0538 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.1 179.9712 180.0056 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 4 4 9 9 2 2 9 9 1 11 6 6 7 7 4 6 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 2 2 2 2 4 4 4 4 7 7 4 4 4 4 7 7 7 11 7 11 3 5 3 5 3 3 1 5 1 5 2 2 -0.0031 -179.9975 179.9943 -0.0001 -0.0014 -179.992 -179.999 0.0105 0.0064 -179.9989 179.9997 -0.0097 0.0057 179.9963 -0.0076 179.9985 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00486 0.00794 0.01125 0.02196 0.02813 0.05091 0.05661 0.05943 0.06663 0.10165 0.10402 0.10919 0.11634 0.15039 0.21393 0.24924 0.35463 0.36402 0.37180 0.37990 0.38742 0.43296 0.45075 0.46414 0.47886 0.55471 1.27438 Angle between quadratic step and forces= 59.78 degrees. 1 2 0.00014172 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 2.63611 2.61824 2.54100 2.54047 2.04098 2.55783 2.04140 2.50526 1.91287 2.17363 2.02894 1.85660 2.27014 2.15645 1.90282 2.23036 2.15001 2.13495 1.95915 2.18908 1.84300 2.22655 2.21363 1.86321 3.14253 3.19570 3.14109 3.14169 -0.00005 -3.14155 3.14149 -0.00000 -0.00003 -3.14145 -3.14158 0.00018 0.00011 -3.14157 3.14159 -0.00017 0.00010 3.14153 -0.00013 3.14157 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00002 -0.00000 0.00002 -0.00000 -0.00001 0.00001 0.00002 -0.00004 0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00000 0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00002 0.00003 -0.00005 -0.00001 0.00006 -0.00002 -0.00005 0.00006 0.00007 -0.00012 0.00005 0.00010 0.00000 -0.00011 0.00008 0.00018 0.00026 0.00050 -0.00010 0.00005 -0.00004 0.00010 0.00000 0.00003 -0.00014 -0.00002 -0.00018 -0.00011 -0.00002 0.00000 0.00017 -0.00010 0.00007 0.00013 0.00003 0.00001 -0.00002 0.00002 -0.00000 0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00002 0.00003 -0.00005 -0.00001 0.00006 -0.00002 -0.00005 0.00006 0.00007 -0.00012 0.00005 0.00010 0.00000 -0.00011 0.00008 0.00018 0.00026 0.00050 -0.00010 0.00005 -0.00004 0.00010 0.00000 0.00003 -0.00014 -0.00002 -0.00018 -0.00011 -0.00002 0.00000 0.00017 -0.00010 0.00007 0.00013 0.00003 2.63612 2.61822 2.54102 2.54047 2.04099 2.55786 2.04140 2.50526 1.91286 2.17362 2.02897 1.85655 2.27013 2.15651 1.90280 2.23031 2.15007 2.13503 1.95903 2.18913 1.84310 2.22656 2.21352 1.86329 3.14272 3.19595 3.14159 3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00000 -0.00000 -3.14159 3.14159 0.00000 -0.00000 3.14159 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000013 0.000370 0.000142 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.594827e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 2 2 3 3 3 4 8 8 2 4 9 7 11 4 6 7 5 9 10 1.395 1.3855 1.3446 1.3444 1.08 1.3535 1.0803 1.3257 1.0122 1.1502 1.0737 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 2 2 4 1 1 7 4 4 6 1 1 3 2 1 1 1 2 2 2 3 3 3 4 4 4 7 4 9 9 7 11 11 6 7 7 3 5 5 3 106.3753 130.0692 123.5556 109.0235 127.7902 123.1864 122.3238 112.251 125.4252 105.5962 127.5721 126.8317 106.7541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A14 A15 A16 9 1 9 8 9 8 10 8 10 11 5 11 -1 -1 -2 180.0538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 183.1 179.9712 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 4 4 9 9 2 2 9 9 1 11 6 6 7 7 4 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 2 2 2 2 4 4 4 4 7 7 4 4 4 4 7 7 11 7 11 3 5 3 5 3 3 1 5 1 5 2 -0.0031 180.0025 -180.0057 -0.0001 -0.0014 180.008 180.001 0.0105 0.0064 -179.9989 179.9997 -0.0097 0.0057 179.9963 -0.0076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 189 A 182 A 182 288 189 24 24 266.3225873455 11 11 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 0.000000 1.394968 0.000000 2.181775 2.142983 0.000000 1.385515 2.226067 1.353548 0.000000 2.157463 3.213005 2.121184 1.012247 0.000000 3.218313 3.189238 1.080261 2.136054 2.540051 0.000000 2.230648 1.344359 1.325727 2.224549 3.195846 2.141204 0.000000 2.493968 3.537028 4.616379 3.478783 3.650129 5.580113 4.675127 0.000000 1.344639 2.483716 3.477132 2.405671 2.764366 4.463463 3.545827 1.150237 0.000000 3.567341 4.562925 5.683689 4.514634 4.583737 6.632618 5.736903 1.073671 2.223908 0.000000 2.226846 1.080039 3.177274 3.279403 4.242226 4.184391 2.136185 3.776173 2.927610 4.686325 0.000000 C4H4N3(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 90.0629 AuxInfo=1/0/N:8,2,3,1,9,7,4/CRV:1.2,2.3,3.3,4.3,5.2,6.2/rA:11C3C3C3NHHN2C2N2HH/rB:s1;;s1s3;s4;s3;s2s3;;s1s8;s8;s2;/rC:;;;;;;;;;;; 9.2899602 2.0460819 1.6767774 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= 182 RedAO= T EigKep= 1.46D-05 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 189 189 189 189 189 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 1 1 -318.837554300648 -318.837554301 1 3.175915407832e+02 -1.265012228593e+03 3.622605461636e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 536870912 LenX= 398126311 LenY= 398090149 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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. 3405 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=146796806. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 536870912 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.05D-14 2.78D-09 XBig12= 2.48D+02 1.35D+01. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.05D-14 2.78D-09 XBig12= 5.19D+01 1.67D+00. 33 vectors produced by pass 2 Test12= 1.05D-14 2.78D-09 XBig12= 9.27D-01 1.87D-01. 33 vectors produced by pass 3 Test12= 1.05D-14 2.78D-09 XBig12= 2.27D-03 8.01D-03. 33 vectors produced by pass 4 Test12= 1.05D-14 2.78D-09 XBig12= 4.72D-06 2.82D-04. 31 vectors produced by pass 5 Test12= 1.05D-14 2.78D-09 XBig12= 8.37D-09 2.22D-05. 11 vectors produced by pass 6 Test12= 1.05D-14 2.78D-09 XBig12= 1.40D-11 9.06D-07. 3 vectors produced by pass 7 Test12= 1.05D-14 2.78D-09 XBig12= 1.24D-14 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 210 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.380 -1.482 52.821 -0.004 0.000 31.455 222.773 -10.473 85.563 -0.012 0.001 45.625 (Enter /opt/software/gaussian/g16.c01/l716.exe) PT423.400S 2021-05-19T10:51:50.000+02:00 2.77348458e+00 -1.08687986e+00 1.54110473e-04 1.14379754e+02 -1.48191443e+00 5.28209722e+01 -4.39141418e-03 2.58787244e-04 3.14551700e+01 -4.5097 -0.0006 -0.0003 0.0003 1.3531 3.2209 162.9617 188.6330 453.7380 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 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 162.9616 188.6330 453.7380 469.2773 514.7062 517.9165 598.1156 610.8823 644.6868 807.3260 876.0593 897.1480 915.8785 1007.9982 1117.6420 1174.7811 1269.0336 1328.8368 1357.1747 1427.7279 1462.5631 1541.7493 2242.9729 3246.7434 3253.2408 3386.2742 3607.2310 4.9483 3.7891 1.9114 2.3131 5.6437 1.8445 7.4026 2.2720 2.3477 1.3146 1.3980 1.4294 6.3519 4.2400 1.7161 1.5882 1.5232 4.0937 7.8502 4.0436 3.0924 3.1665 5.4186 1.0989 1.1017 1.1925 1.0836 0.0774 0.0794 0.2318 0.3001 0.8809 0.2915 1.5603 0.4995 0.5749 0.5048 0.6322 0.6778 3.1393 2.5382 1.2630 1.2914 1.4453 4.2590 8.5193 4.8564 3.8975 4.4347 16.0614 6.8252 6.8699 8.0566 8.3072 3.2562 7.6469 26.8733 35.7080 15.1085 85.6313 8.5191 50.2546 1.1161 19.0458 23.4190 0.2121 5.7050 30.9400 67.7167 42.9846 25.9337 25.6412 127.7987 121.0963 3.7117 45.4311 129.9948 9.4599 18.5424 623.3183 144.5378 0.00 -0.00 0.36 0.00 -0.00 0.14 -0.00 0.00 -0.20 -0.00 -0.00 0.13 -0.00 -0.00 0.25 -0.00 0.00 -0.41 0.00 0.00 -0.20 -0.00 0.00 -0.29 -0.00 -0.00 0.10 0.00 0.00 -0.62 0.00 -0.00 0.19 -0.00 -0.19 -0.00 0.14 -0.09 -0.00 -0.08 0.08 0.00 -0.13 -0.09 -0.00 -0.26 -0.13 -0.00 -0.16 0.19 0.00 0.09 0.08 0.00 -0.00 0.32 0.00 0.00 -0.14 -0.00 -0.00 0.72 0.00 0.29 -0.13 -0.00 0.00 -0.00 -0.05 -0.00 0.00 -0.03 0.00 -0.00 0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.12 0.00 0.00 0.01 0.00 0.00 0.01 -0.00 0.00 -0.21 -0.00 -0.00 0.17 -0.00 -0.00 0.95 0.00 0.00 -0.03 -0.00 0.00 -0.09 -0.00 -0.00 -0.09 -0.00 0.00 0.05 -0.00 0.00 -0.09 -0.00 -0.00 -0.19 -0.00 -0.00 0.11 -0.00 -0.00 0.04 0.00 -0.00 -0.03 0.00 -0.00 0.27 0.00 0.00 -0.91 -0.00 0.00 -0.12 -0.01 -0.17 0.00 0.12 -0.16 -0.00 -0.08 0.05 0.00 -0.11 -0.17 -0.00 -0.28 -0.22 0.00 -0.17 0.16 0.00 0.06 0.04 -0.00 0.01 -0.08 -0.00 0.01 0.49 0.00 0.01 -0.56 0.00 0.31 -0.21 -0.00 0.00 0.00 0.12 -0.00 0.00 -0.02 0.00 -0.00 0.07 0.00 0.00 -0.22 0.00 0.00 0.89 0.00 -0.00 0.32 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.09 -0.00 0.00 -0.18 0.12 -0.00 0.00 -0.19 -0.08 -0.00 -0.23 0.02 -0.00 -0.18 0.06 0.00 -0.35 0.01 -0.00 -0.19 -0.04 -0.00 -0.27 0.01 0.00 0.42 -0.00 -0.00 0.37 -0.02 -0.00 0.44 0.02 0.00 -0.32 -0.04 -0.00 0.00 -0.00 0.26 0.00 0.00 -0.17 0.00 -0.00 0.01 0.00 0.00 -0.06 -0.00 -0.00 -0.79 0.00 -0.00 0.01 0.00 0.00 0.09 -0.00 0.00 0.01 -0.00 -0.00 -0.04 -0.00 -0.00 0.08 0.00 0.00 -0.51 -0.00 0.00 -0.03 0.00 0.00 -0.11 -0.00 -0.00 -0.19 0.00 -0.00 0.07 0.00 0.00 0.61 -0.00 -0.00 -0.63 0.00 0.00 0.24 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.02 0.00 0.00 -0.33 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.15 -0.00 -0.00 0.06 -0.00 -0.01 0.99 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 -0.00 -0.00 -0.14 0.00 0.00 -0.11 0.00 -0.00 0.02 -0.00 -0.00 0.04 0.00 0.00 0.58 -0.00 0.00 0.05 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.79 0.00 -0.00 -0.03 -0.00 -0.00 0.11 0.00 0.00 -0.15 0.00 -0.00 0.04 -0.00 -0.00 -0.06 0.00 -0.00 0.77 -0.00 0.00 0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.61 -0.05 0.16 0.00 0.13 0.20 0.00 -0.26 -0.20 -0.00 -0.22 0.06 0.00 0.09 0.15 -0.00 -0.51 0.10 0.00 0.35 -0.27 0.00 0.05 -0.01 -0.00 0.04 0.03 0.00 0.05 0.03 0.00 -0.37 0.35 -0.00 0.08 -0.02 -0.00 0.12 -0.28 -0.00 -0.14 -0.03 -0.00 0.01 0.37 0.00 0.23 0.45 0.00 0.12 -0.38 0.00 -0.02 -0.07 0.00 -0.07 -0.00 -0.00 -0.04 0.01 0.00 -0.08 0.00 0.00 0.40 -0.38 0.00 -0.08 0.01 0.00 0.06 0.04 -0.00 -0.15 -0.01 0.00 0.11 -0.07 -0.00 0.80 0.12 -0.00 -0.31 0.18 0.00 -0.07 0.03 0.00 0.03 0.00 -0.00 0.02 -0.01 0.00 0.04 0.00 0.00 0.39 -0.05 0.00 -0.06 0.02 0.00 0.09 0.12 -0.00 0.02 -0.11 0.00 -0.07 -0.01 0.00 -0.22 -0.06 0.00 0.37 -0.58 -0.00 -0.07 0.02 -0.00 0.03 -0.00 -0.00 0.02 0.00 -0.00 0.03 -0.00 0.00 0.65 -0.01 0.00 0.00 0.13 0.00 -0.00 -0.03 -0.00 0.07 0.04 -0.00 0.00 0.00 -0.00 -0.37 -0.10 0.00 -0.32 0.57 -0.00 -0.05 -0.13 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.00 0.02 0.00 0.60 -0.19 -0.00 0.22 0.10 -0.00 0.32 0.04 -0.00 -0.14 0.07 0.00 0.08 -0.09 -0.00 -0.40 -0.25 -0.00 0.00 -0.16 0.00 -0.22 -0.08 -0.00 -0.10 0.00 0.00 -0.03 -0.01 0.00 -0.13 0.02 -0.00 -0.61 0.30 0.00 0.41 0.29 -0.00 -0.15 -0.13 -0.00 -0.08 -0.37 0.00 -0.05 -0.12 -0.00 -0.03 -0.15 0.00 -0.45 0.04 -0.00 0.08 0.35 -0.00 -0.11 0.00 0.00 -0.06 -0.02 -0.00 -0.14 0.04 -0.00 0.30 -0.26 -0.00 -0.15 0.30 0.00 0.13 -0.23 -0.00 0.14 0.09 -0.00 -0.20 -0.12 0.00 0.62 0.11 -0.00 0.37 -0.18 -0.00 -0.01 0.02 0.00 0.04 0.00 -0.00 0.02 -0.03 -0.00 0.06 0.03 0.00 -0.37 -0.15 -0.00 0.08 -0.14 -0.00 0.12 0.08 0.00 0.21 -0.16 -0.00 -0.18 0.08 0.00 0.49 0.29 -0.00 -0.32 0.57 -0.00 -0.15 0.02 -0.00 -0.02 -0.00 0.00 -0.01 0.03 0.00 -0.02 -0.02 -0.00 -0.19 0.18 -0.00 0.26 -0.03 -0.00 -0.13 0.10 0.00 -0.02 0.20 -0.00 -0.14 -0.08 0.00 0.64 0.13 -0.00 0.35 -0.26 -0.00 0.02 -0.14 0.00 -0.06 0.00 0.00 -0.02 0.01 0.00 -0.08 -0.00 -0.00 0.44 -0.03 -0.00 -0.07 -0.01 0.00 -0.02 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.02 -0.00 0.00 0.01 0.00 0.01 0.01 -0.00 -0.39 -0.00 0.00 0.46 0.00 0.00 -0.80 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.02 -0.09 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.18 0.14 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.24 0.94 -0.00 0.00 0.00 -0.00 0.01 0.02 -0.00 -0.07 -0.05 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.00 0.78 0.58 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.06 -0.22 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.12 -0.00 -0.00 0.03 0.00 -0.00 0.99 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 -0.07 0.00 -0.28 0.96 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 6 6 6 7 1 1 7 6 7 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 6 6 6 7 1 1 7 6 7 1 1 12.00000 12.00000 12.00000 14.00307 1.00783 1.00783 14.00307 12.00000 14.00307 1.00783 1.00783 94.04052 194.26792 882.04740 1076.31531 0.99987 0.01635 4.0E-5 -0.01635 0.99987 -1.0E-5 -4.0E-5 1.0E-5 1.0 asymmetric 1 0.44585 0.09820 0.08047 9.28996 2.04608 1.67678 209832.8 234.47 271.40 652.83 675.19 740.55 745.17 860.55 878.92 927.56 1161.56 1260.45 1290.80 1317.74 1450.28 1608.04 1690.25 1825.86 1911.90 1952.67 2054.18 2104.30 2218.23 3227.14 4671.34 4680.69 4872.09 5190.00 0.079921 0.085705 0.086649 0.050554 -318.757633 -318.751849 -318.750905 -318.787000 53.781 21.469 75.968 0.000 0.000 0.000 0.889 2.981 39.535 0.889 2.981 26.714 52.003 15.508 9.719 1 0.623 1.888 2.515 2 0.633 1.855 2.241 3 0.812 1.353 0.785 4 0.826 1.318 0.740 5 0.870 1.217 0.622 6 0.873 1.210 0.615 7 0.956 1.036 0.453 8 0.970 1.009 0.431 0.557914e-23 -23.253433 -53.543007 0.321869e+14 13.507679 31.102580 0.101246e-35 -35.994621 -82.880678 1 0.123943e+01 0.093222 0.214652 2 0.106153e+01 0.025931 0.059709 3 0.376794e+00 -0.423896 -0.976057 4 0.359652e+00 -0.444117 -1.022618 5 0.315123e+00 -0.501520 -1.154793 6 0.312254e+00 -0.505491 -1.163937 7 0.250134e+00 -0.601828 -1.385760 8 0.241693e+00 -0.616736 -1.420088 0.584105e+01 0.766491 1.764910 1 0.183648e+01 0.263987 0.607853 2 0.167339e+01 0.223597 0.514851 3 0.112608e+01 0.051568 0.118741 4 0.111591e+01 0.047631 0.109674 5 0.109102e+01 0.037832 0.087111 6 0.108949e+01 0.037225 0.085713 7 0.105908e+01 0.024927 0.057398 8 0.105535e+01 0.023397 0.053874 0.100000e+01 0.000000 0.000000 0.358448e+08 7.554426 17.394710 0.153731e+06 5.186762 11.942961 A1 94 m/z ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -318.8375543 5.412E-9 1.869E-5 0.0799211 0.0857052 -318.7518491 -318.7509049 -318.7869998 12.5934527,-1.9723768,-10.6210758,-4.2599643,0.0004531,0.000278 C01 [X(C4H4N3)] -2.7762218 -1.0798691 -0.0001541 -1.1697969 -0.1899921 0.0001141 -0.4689586 0.3810512 0.0000049 0.000001 -0.0000089 0.0266298 1.0620488 -0.0185855 -0.0000517 0.3675322 0.2493047 -0.0000232 -0.0000229 0.0000262 0.0658863 0.0730994 0.2579471 -0.0000027 -0.2471976 0.6589786 0.0000138 0.0000183 -0.0000533 0.1349305 0.0859464 -0.2822841 -0.000012 -0.2617305 -0.6335438 0.0000406 0.0000697 0.0000905 -0.1731544 0.1762363 0.0168035 0.0000072 -0.0208777 0.3536356 -0.0000025 -0.000009 -0.0000366 0.341459 0.1792706 -0.0048019 -0.0000003 -0.0297741 0.0912999 -0.0000028 -0.0000426 0.0000181 0.1562319 -0.8228092 0.1194137 0.0000344 0.549214 -0.5988742 -0.0000274 0.000033 -0.0000139 -0.2635388 -1.2256558 -0.0889626 0.0000939 -0.0006621 0.2748394 -0.0000077 0.0005073 0.0000137 0.1257449 1.8883721 0.1687559 -0.0002284 0.0564827 -0.1115338 0.0000007 -0.0003611 -0.0000107 0.1450962 0.668065 0.0062343 0.0000449 0.0039774 0.2120243 0.0000047 -0.000194 -0.0000052 0.289711 0.0852233 0.0154718 0.0000006 0.0519943 0.1228181 -0.0000011 0.0000004 -0.00002 0.1510037 114.3868492|1.326365|52.8138769|-0.0043921|-0.0002477|31.45517 -0.000017594 0.000000077 0.000002352 -0.000000231 0.000007483 0.000013564 0.000054145 -0.000036843 0.000014889 -0.000006576 0.000046773 -0.000006028 0.000008109 0.000001512 0.000000997 0.000003301 -0.000000227 -0.000001190 -0.000022748 -0.000021891 -0.000017012 0.000032743 0.000016487 -0.000002728 -0.000031192 -0.000012340 -0.000009693 -0.000011287 -0.000004473 0.000005101 -0.000008672 0.000003442 -0.000000253 90.0629 AuxInfo=1/0/N:8,2,3,1,9,7,4/CRV:1.2,2.3,3.3,4.3,5.2,6.2/rA:11C3C3C3NHHN2C2N2HH/rB:s1;;s1s3;s4;s3;s2s3;;s1s8;s8;s2;/rC:;;;;;;;;;;; Gaussian 16 19-May-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 27 C1[X(C4H4N3)] RCCSD(T)-FC 6-311++G(d,p) SP #p CCSD(T)/6-311++G(d,p) Geom=AllCheck 0 0 0 0 0 0 0 0 0 0 0 90.0629 AuxInfo=1/0/N:8,2,3,1,9,7,4/CRV:1.2,2.3,3.3,4.3,5.2,6.2/rA:11C3C3C3NHHN2C2N2HH/rB:s1;;s1s3;s4;s3;s2s3;;s1s8;s8;s2;/rC:;;;;;;;;;;; chk=A1_94_OptFreq_Ehigh.chk nosave mem=4096MB 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 A1 94 m/z Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 12 12 14 1 1 14 12 14 1 1 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 14.0030740 12.0000000 14.0030740 1.0078250 1.0078250 0 0 0 2 1 1 2 0 2 1 1 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 4.5500000 3.6000000 4.5500000 1.0000000 1.0000000 (Enter /opt/software/gaussian/g16.c01/l101.exe) Structure from the checkpoint file: "A1_94_OptFreq_Ehigh.chk" 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 189 A 182 A 182 288 189 24 24 266.3225873455 11 11 11 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 1.394968 0.000000 2.181775 2.142983 0.000000 1.385515 2.226067 1.353548 0.000000 2.157463 3.213005 2.121184 1.012247 0.000000 3.218313 3.189238 1.080261 2.136054 2.540051 0.000000 2.230648 1.344359 1.325727 2.224549 3.195846 2.141204 0.000000 2.493968 3.537028 4.616379 3.478783 3.650129 5.580113 4.675127 0.000000 1.344639 2.483716 3.477132 2.405671 2.764366 4.463463 3.545827 1.150237 0.000000 3.567341 4.562925 5.683689 4.514634 4.583737 6.632618 5.736903 1.073671 2.223908 0.000000 2.226846 1.080039 3.177274 3.279403 4.242226 4.184391 2.136185 3.776173 2.927610 4.686325 0.000000 C4H4N3(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 90.0629 AuxInfo=1/0/N:8,2,3,1,9,7,4/CRV:1.2,2.3,3.3,4.3,5.2,6.2/rA:11C3C3C3NHHN2C2N2HH/rB:s1;;s1s3;s4;s3;s2s3;;s1s8;s8;s2;/rC:;;;;;;;;;;; 9.2899602 2.0460819 1.6767774 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= 182 RedAO= T EigKep= 1.46D-05 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 1 Closed 1 1 1 -316.688526538296 -316.797750082673 -0.109223544377 -316.898851778148 -0.101101695474 -316.907034616809 -0.008182838661 -316.907661149920 -0.000626533111 -316.907847600077 -0.000186450157 -316.907911704685 -0.000064104609 -316.907930619915 -0.000018915230 -316.907936169312 -0.000005549397 -316.907936832418 -0.000000663105 -316.907936938355 -0.000000105937 -316.907936955646 -0.000000017291 -316.907936957912 -0.000000002266 -316.907936958109 -0.000000000197 -316.907936958127 -0.000000000018 -316.907936958129 -0.000000000001 -316.907936958 16 3.164195277173e+02 -1.262929792679e+03 3.632797406577e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 536870912 LenX= 398126311 LenY= 398090149 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. 0.4976685827e-01 0.2601482571e+00 0.4976685827e-01 -0.1413194826e+00 -0.7630191213e+00 -0.1413194826e+00 0.1166054018e+01 -0.1045658087e+01 -0.31795359504466e+03 (Enter /opt/software/gaussian/g16.c01/l913.exe) CIDS: MDV= 536870912. Frozen-core window: NFC= 7 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=280777875. 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= 16653 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= 306 NAB= 153 NAA= 0 NBB= 0. MP4(R+Q)= 0.28329687D-01 Maximum subspace dimension= 5 A-vector RMS= 3.0116443D-03 Max= 1.8900795D-02 conv= 1.00D-05. RLE energy= -1.0195367676 E3= -0.20141203D-02 EUMP3= -0.31795560916D+03 E4(DQ)= -0.99271663D-03 UMP4(DQ)= -0.31795660188D+03 E4(SDQ)= -0.15259183D-01 UMP4(SDQ)= -0.31797086835D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -1.0188677 E(Corr)= -317.92680469 NORM(A)= 0.11604582D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 306 NAB= 153 NAA= 0 NBB= 0. A-vector RMS= 5.3711124D-04 Max= 1.0951627D-02 conv= 1.00D-05. RLE energy= -1.0584195165 DE(Corr)= -1.0569348 E(CORR)= -317.96487179 Delta=-3.81D-02 NORM(A)= 0.11768283D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 306 NAB= 153 NAA= 0 NBB= 0. A-vector RMS= 6.6624664D-04 Max= 9.0083753D-03 conv= 1.00D-05. RLE energy= -1.0604637127 DE(Corr)= -1.0570747 E(CORR)= -317.96501169 Delta=-1.40D-04 NORM(A)= 0.11809230D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 306 NAB= 153 NAA= 0 NBB= 0. A-vector RMS= 2.8645690D-04 Max= 5.3279189D-03 conv= 1.00D-05. RLE energy= -1.0608807717 DE(Corr)= -1.0605443 E(CORR)= -317.96848123 Delta=-3.47D-03 NORM(A)= 0.11824722D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 306 NAB= 153 NAA= 0 NBB= 0. A-vector RMS= 1.4351886D-04 Max= 2.7280178D-03 conv= 1.00D-05. RLE energy= -1.0611963796 DE(Corr)= -1.0610801 E(CORR)= -317.96901708 Delta=-5.36D-04 NORM(A)= 0.11832429D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 306 NAB= 153 NAA= 0 NBB= 0. A-vector RMS= 4.9362604D-05 Max= 8.8571337D-04 conv= 1.00D-05. RLE energy= -1.0612947676 DE(Corr)= -1.0611936 E(CORR)= -317.96913053 Delta=-1.13D-04 NORM(A)= 0.11834846D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 306 NAB= 153 NAA= 0 NBB= 0. A-vector RMS= 2.3369885D-05 Max= 4.2520091D-04 conv= 1.00D-05. RLE energy= -1.0611639917 DE(Corr)= -1.0612096 E(CORR)= -317.96914656 Delta=-1.60D-05 NORM(A)= 0.11834888D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 306 NAB= 153 NAA= 0 NBB= 0. A-vector RMS= 7.6829323D-06 Max= 2.6168248D-04 conv= 1.00D-05. RLE energy= -1.0612198528 DE(Corr)= -1.0612239 E(CORR)= -317.96916089 Delta=-1.43D-05 NORM(A)= 0.11835228D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 306 NAB= 153 NAA= 0 NBB= 0. A-vector RMS= 5.6754200D-06 Max= 1.0621257D-04 conv= 1.00D-05. RLE energy= -1.0612087542 DE(Corr)= -1.0612085 E(CORR)= -317.96914545 Delta= 1.54D-05 NORM(A)= 0.11835294D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 306 NAB= 153 NAA= 0 NBB= 0. A-vector RMS= 2.4736818D-06 Max= 3.4214071D-05 conv= 1.00D-05. RLE energy= -1.0612138829 DE(Corr)= -1.0612160 E(CORR)= -317.96915292 Delta=-7.47D-06 NORM(A)= 0.11835296D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 306 NAB= 153 NAA= 0 NBB= 0. A-vector RMS= 1.6333033D-06 Max= 3.0751378D-05 conv= 1.00D-05. RLE energy= -1.0612138950 DE(Corr)= -1.0612131 E(CORR)= -317.96915010 Delta= 2.82D-06 NORM(A)= 0.11835308D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 306 NAB= 153 NAA= 0 NBB= 0. A-vector RMS= 8.9447861D-07 Max= 1.4309469D-05 conv= 1.00D-05. RLE energy= -1.0612143878 DE(Corr)= -1.0612146 E(CORR)= -317.96915151 Delta=-1.41D-06 NORM(A)= 0.11835308D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 306 NAB= 153 NAA= 0 NBB= 0. A-vector RMS= 3.7561431D-07 Max= 4.8191041D-06 conv= 1.00D-05. RLE energy= -1.0612145279 DE(Corr)= -1.0612145 E(CORR)= -317.96915149 Delta= 1.96D-08 NORM(A)= 0.11835307D+01 CI/CC converged in 13 iterations to DelEn= 1.96D-08 Conv= 1.00D-07 ErrA1= 3.76D-07 Conv= 1.00D-05 Wavefunction amplitudes converged. E(Corr)= -317.96915149 Largest amplitude= 6.05D-02 T4(AAA)= -0.16744328D-02 T4(AAB)= -0.26360520D-01 T5(AAA)= 0.80789658D-04 T5(AAB)= 0.10936207D-02 Time for triples= 1188.83 seconds. T4(CCSD)= -0.56069906D-01 T5(CCSD)= 0.23488207D-02 CCSD(T)= -0.31802287257D+03 Discarding MO integrals. PT2081.100S 2021-05-19T10:56:15.000+02:00 GINC-GRA1269 AHAACK 2021-05-19T00:00:00.000+02:00 0 A1 94 m/z 1 1 Version=ES64L-G16RevC.01 State=1-A HF=-316.907937 MP2=-317.953595 MP3=-317.9556092 MP4D=-317.9849316 MP4DQ=-317.9566019 MP4SDQ=-317.9708683 CCSD=-317.9691515 CCSD(T)=-318.0228726 RMSD=2.791e-09 PG=C01 [X(C4H4N3)] 0 -0.2922283121 0.0464920114 -0.0000467495 0 0.5568215977 1.153311267 -0.0001129607 0 1.7922777348 -0.5976953831 -0.0001432055 0 0.524749376 -1.0725244967 -0.0000461578 0 0.2407262917 -2.0441076727 -0.0001190079 0 2.6534247639 -1.2499142254 -0.0001618138 0 1.8319428087 0.7274378107 -0.0000829878 0 -2.7856962461 -0.0034690238 0.0000630941 0 -1.6355072234 -0.0139673966 0.0000562418 0 -3.8593315952 0.0053229622 -0.0002482233 0 0.2824298041 2.1979131469 -0.0000952297