Gaussian 16 GINC-GRA132 AHAACK A1 to 94 IntA OptFreq Ehigh ES64L-G16RevC.01 19-May-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 16 16 35 35 262 (5D, 7F) 6-311++G(d,p) 42 42 C1[X(C5H6N5)] C1[X(C5H6N5)] RB3LYP 6-311++G(d,p) FOpt #p opt freq rb3lyp/6-311++g(d,p) 130.087 1 1 AuxInfo=1/0/N:3,8,2,12,1,13,7,10,4,9/CRV:1.3,2.3,4.3,5.3,6.2,7.2,10.2/rA:16C3CC3NHHN2C3N2NHC3N2HHH/rB:s1;;s1s3;s4;s3;s2s3;;s1s8;s8;s8;s2s10;s12;s2;s13;s10;/rC:;;;;;;;;;;;;;;;; g16 Output=/project/6006388/ahaack/AbInitio/02_Adenine/iochem/A1_94_IntA_OptFreqEhigh.log chk=A1_94_IntA_OptFreqEhigh.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 to 94 IntA OptFreq Ehigh 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 12 12 14 1 1 14 12 14 14 1 12 14 1 1 1 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 14.0030740 12.0000000 14.0030740 14.0030740 1.0078250 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 0 0 0 2 1 1 2 0 2 2 1 0 2 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 R12 R13 R14 R15 R16 R17 1 1 1 2 2 2 3 3 3 4 8 8 8 10 10 12 13 2 4 9 7 12 14 4 6 7 5 9 10 11 12 16 13 15 1.4991 1.3222 1.3193 1.4533 1.5152 1.1026 1.4274 1.0809 1.2694 1.0123 1.3204 1.3381 1.0837 1.437 1.0122 1.2466 1.0187 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|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 4 1 1 1 7 7 12 4 4 6 1 1 3 2 9 9 10 1 8 8 12 2 2 10 12 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 7 8 8 8 9 10 10 10 12 12 12 13 4 9 9 7 12 14 12 14 14 6 7 7 3 5 5 3 10 11 11 8 12 16 16 10 13 13 15 105.6224 126.7594 127.443 105.6354 111.1488 107.0719 121.3642 106.1017 104.6758 119.7544 113.8911 126.3456 107.9933 124.8693 126.8325 105.8982 125.5614 118.1238 116.2464 113.6898 125.2192 117.5577 116.8592 110.0082 123.3271 126.424 116.0964 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|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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 4 4 4 9 9 9 2 2 9 9 2 4 1 12 14 1 1 7 7 14 14 6 6 7 7 4 6 10 11 9 9 11 11 8 8 16 16 2 10 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 10 10 10 10 12 12 2 2 2 2 2 2 4 4 4 4 9 9 7 7 7 12 12 12 12 12 12 4 4 4 4 7 7 9 9 10 10 10 10 12 12 12 12 13 13 7 12 14 7 12 14 3 5 3 5 8 8 3 3 3 10 13 10 13 10 13 1 5 1 5 2 2 1 1 12 16 12 16 2 13 2 13 15 15 9.8657 143.3199 -102.9162 -165.5917 -32.1374 81.6264 -7.3006 178.6831 168.1154 -5.9008 15.9048 -158.5823 -8.6252 -136.1687 104.8335 27.7336 -157.5797 152.7795 -32.5338 -87.5247 87.162 -176.9773 -3.1116 2.011 175.8766 4.523 -176.5676 2.5503 179.4194 -1.5263 171.308 -178.4476 -5.6133 -15.3232 170.1948 171.7975 -2.6846 -173.4169 0.3751 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|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|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 272 A 262 A 414 272 515.8020559369 16 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= 262 RedAO= T EigKep= 6.72D-06 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Berny optimization. local minimum Step number 7 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00588 0.01401 0.01640 0.01820 0.01934 0.02233 0.02450 0.02483 0.02869 0.03724 0.04351 0.05387 0.06372 0.07651 0.14732 0.15784 0.15936 0.15989 0.16029 0.16170 0.20811 0.22276 0.22811 0.23384 0.24357 0.29147 0.30381 0.33200 0.33527 0.35649 0.35952 0.36630 0.40164 0.44534 0.45594 0.45981 0.54827 0.57542 0.58649 0.59808 0.72327 0.84466 -7.97514694e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 2.84320 2.50387 2.49872 2.74399 2.87124 2.08743 2.70683 2.04562 2.40138 1.91944 2.49947 2.53820 2.05190 2.72939 1.91811 2.36098 1.92939 1.84637 2.20157 2.23287 1.84696 1.90406 1.88414 2.09627 1.87662 1.84751 2.08887 1.99167 2.20260 1.88132 2.18444 2.21155 1.84980 2.18845 2.06322 2.03035 1.98267 2.16635 2.05704 2.05045 1.90469 2.16270 2.21454 2.02263 0.12280 2.40097 -1.88230 -2.94929 -0.67112 1.32880 -0.08647 -3.11809 2.98396 -0.04766 0.27900 -2.77776 -0.11168 -2.27370 1.89857 0.63887 -2.55309 2.77331 -0.41865 -1.38464 1.70660 -3.11474 -0.08531 0.01727 3.04670 0.06372 -3.08820 0.10132 -3.09406 -0.01432 2.97672 -3.10303 -0.11199 -0.39425 2.79960 2.89738 -0.19196 -3.06661 0.01549 0.00001 0.00004 0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00000 0.00002 0.00001 0.00007 -0.00002 0.00001 0.00007 0.00002 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 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 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00003 0.00004 -0.00000 -0.00004 -0.00001 0.00006 0.00003 0.00001 -0.00000 0.00002 0.00004 -0.00000 0.00002 0.00012 0.00002 -0.00005 -0.00002 -0.00006 0.00005 0.00001 0.00004 0.00001 -0.00003 0.00003 -0.00003 -0.00003 0.00000 -0.00002 0.00002 0.00003 -0.00003 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00005 0.00005 0.00002 -0.00008 -0.00008 0.00004 0.00003 0.00004 0.00001 0.00008 0.00004 -0.00014 -0.00007 -0.00011 -0.00003 -0.00000 0.00012 0.00015 0.00000 -0.00018 0.00001 -0.00005 -0.00002 0.00007 0.00000 0.00014 0.00008 0.00011 0.00004 0.00005 0.00002 0.00005 0.00002 -0.00004 -0.00004 0.00000 -0.00003 0.00006 -0.00005 0.00010 -0.00001 -0.00010 -0.00003 0.00000 0.00007 0.00004 -0.00003 -0.00001 0.00005 0.00001 -0.00007 -0.00001 0.00005 -0.00005 -0.00000 0.00003 0.00001 0.00011 -0.00005 -0.00000 0.00014 0.00001 -0.00003 0.00001 0.00004 -0.00000 -0.00004 -0.00001 0.00017 -0.00022 0.00008 -0.00003 -0.00003 -0.00003 0.00003 -0.00001 -0.00006 0.00002 0.00004 0.00000 0.00007 -0.00004 -0.00001 -0.00005 0.00003 0.00001 -0.00005 -0.00010 0.00015 -0.00003 0.00016 -0.00005 0.00016 0.00009 -0.00007 0.00014 0.00008 0.00006 -0.00001 0.00008 0.00001 -0.00006 -0.00009 0.00003 -0.00025 -0.00024 -0.00012 0.00002 0.00009 0.00022 0.00007 0.00021 -0.00015 -0.00008 -0.00004 0.00003 0.00000 0.00012 -0.00014 0.00015 0.00018 0.00007 -0.00010 -0.00022 -0.00000 -0.00015 0.00011 -0.00004 -0.00016 -0.00000 0.00002 0.00008 0.00001 -0.00011 -0.00002 0.00010 -0.00002 0.00001 0.00003 0.00003 0.00016 -0.00006 0.00001 0.00026 0.00004 -0.00008 -0.00001 -0.00002 0.00005 -0.00002 0.00003 0.00017 -0.00024 0.00012 -0.00006 -0.00005 -0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00004 0.00001 0.00006 -0.00004 -0.00001 -0.00011 0.00007 0.00003 -0.00013 -0.00019 0.00019 0.00000 0.00020 -0.00004 0.00024 0.00013 -0.00021 0.00007 -0.00004 0.00002 -0.00001 0.00020 0.00016 -0.00006 -0.00026 0.00004 -0.00030 -0.00025 -0.00005 0.00002 0.00023 0.00030 0.00018 0.00025 -0.00010 -0.00006 0.00001 0.00004 -0.00003 0.00008 -0.00014 0.00012 0.00025 0.00003 -0.00001 -0.00023 -0.00010 -0.00018 0.00011 0.00003 -0.00012 -0.00004 2.84322 2.50395 2.49873 2.74388 2.87122 2.08753 2.70681 2.04562 2.40141 1.91947 2.49963 2.53814 2.05191 2.72966 1.91815 2.36090 1.92939 1.84635 2.20162 2.23285 1.84699 1.90423 1.88389 2.09638 1.87655 1.84746 2.08885 1.99168 2.20261 1.88129 2.18443 2.21159 1.84981 2.18852 2.06318 2.03034 1.98257 2.16642 2.05707 2.05032 1.90450 2.16289 2.21455 2.02283 0.12276 2.40121 -1.88217 -2.94950 -0.67105 1.32876 -0.08644 -3.11810 2.98416 -0.04750 0.27894 -2.77803 -0.11164 -2.27400 1.89831 0.63881 -2.55307 2.77354 -0.41834 -1.38446 1.70685 -3.11483 -0.08537 0.01728 3.04674 0.06368 -3.08812 0.10118 -3.09394 -0.01407 2.97675 -3.10304 -0.11222 -0.39434 2.79942 2.89749 -0.19194 -3.06672 0.01545 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000015 0.000552 0.000155 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.909766e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 2 3 3 3 4 8 8 8 10 10 12 13 2 4 9 7 12 14 4 6 7 5 9 10 11 12 16 13 15 1.5046 1.325 1.3223 1.4521 1.5194 1.1046 1.4324 1.0825 1.2708 1.0157 1.3227 1.3432 1.0858 1.4443 1.015 1.2494 1.021 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 4 1 1 1 7 7 12 4 4 6 1 1 3 2 9 9 10 1 8 8 12 2 2 10 12 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 7 8 8 8 9 10 10 10 12 12 12 13 4 9 9 7 12 14 12 14 14 6 7 7 3 5 5 3 10 11 11 8 12 16 16 10 13 13 15 105.7891 126.1406 127.9339 105.8231 109.0947 107.9531 120.1072 107.5222 105.8547 119.6835 114.1144 126.1995 107.7917 125.159 126.7124 105.9855 125.389 118.2139 116.3307 113.5989 124.1225 117.8595 117.482 109.1309 123.9139 126.884 115.8882 -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|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 4 4 4 9 9 9 2 2 9 9 2 4 1 12 14 1 1 7 7 14 14 6 6 7 7 4 6 10 11 9 9 11 11 8 8 16 16 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 10 10 10 10 12 2 2 2 2 2 2 4 4 4 4 9 9 7 7 7 12 12 12 12 12 12 4 4 4 4 7 7 9 9 10 10 10 10 12 12 12 12 13 7 12 14 7 12 14 3 5 3 5 8 8 3 3 3 10 13 10 13 10 13 1 5 1 5 2 2 1 1 12 16 12 16 2 13 2 13 15 7.0357 137.5653 -107.848 -168.9818 -38.4522 76.1345 -4.9541 -178.6532 170.9681 -2.731 15.9853 -159.154 -6.399 -130.2732 108.7799 36.6043 -146.2812 158.8989 -23.9866 -79.3338 97.7807 -178.4613 -4.8879 0.9895 174.5629 3.6506 -176.9406 5.8053 -177.2763 -0.8205 170.5535 -177.7907 -6.4167 -22.5886 160.4053 166.0074 -10.9986 -175.7036 -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|-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|-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 0 0 0 0 0 130.087 AuxInfo=1/0/N:3,8,2,12,1,13,7,10,4,9/CRV:1.3,2.3,4.3,5.3,6.2,7.2,10.2/rA:16C3CC3NHHN2C3N2NHC3N2HHH/rB:s1;;s1s3;s4;s3;s2s3;;s1s8;s8;s8;s2s10;s12;s2;s13;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 1.499068 0.000000 2.225257 2.175843 0.000000 1.322181 2.250084 1.427442 0.000000 2.074446 3.237715 2.189715 1.012305 0.000000 3.232107 3.235494 1.080892 2.176548 2.574353 0.000000 2.352369 1.453307 1.269434 2.262036 3.220874 2.099089 0.000000 2.209956 2.767145 4.334751 3.459671 3.954759 5.365760 4.093233 0.000000 1.319330 2.520923 3.507722 2.368518 2.713429 4.463812 3.622917 1.320390 0.000000 2.631911 2.418826 4.349002 3.888932 4.616705 5.406449 3.738836 1.338124 2.364130 0.000000 3.202802 3.844789 5.368937 4.385960 4.732909 6.377091 5.175707 1.083666 2.065603 2.060935 0.000000 2.486379 1.515213 3.485662 3.503323 4.418895 4.503122 2.588478 2.464406 2.936589 1.436972 3.406702 0.000000 3.639393 2.434262 4.140679 4.488056 5.440664 5.037120 3.030945 3.613626 4.173744 2.397149 4.453325 1.246646 0.000000 2.105580 1.102621 2.777377 2.842475 3.773092 3.763611 2.053467 3.159018 2.954317 2.839600 4.155736 2.087627 2.874125 0.000000 4.395932 3.335859 5.111777 5.349852 6.263368 6.015256 4.038756 3.884105 4.697959 2.559387 4.532689 1.925919 1.018707 3.716779 0.000000 3.636463 3.347973 5.301080 4.882551 5.587456 6.344701 4.611300 2.017044 3.239119 1.012228 2.288699 2.098528 2.636778 3.700292 2.386599 0.000000 C5H6N5(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.087 AuxInfo=1/0/N:3,8,2,12,1,13,7,10,4,9/CRV:1.3,2.3,4.3,5.3,6.2,7.2,10.2/rA:16C3CC3NHHN2C3N2NHC3N2HHH/rB:s1;;s1s3;s4;s3;s2s3;;s1s8;s8;s8;s2s10;s12;s2;s13;s10;/rC:;;;;;;;;;;;;;;;; 2.2738718 1.5709686 0.9568777 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.087 AuxInfo=1/0/N:3,8,2,12,1,13,7,10,4,9/CRV:1.3,2.3,4.3,5.3,6.2,7.2,10.2/rA:16C3CC3NHHN2C3N2NHC3N2HHH/rB:s1;;s1s3;s4;s3;s2s3;;s1s8;s8;s8;s2s10;s12;s2;s13;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 1.504556 0.000000 2.228716 2.177064 0.000000 1.324989 2.259236 1.432391 0.000000 2.082610 3.250935 2.196116 1.015723 0.000000 3.237410 3.237719 1.082494 2.181566 2.579818 0.000000 2.358720 1.452058 1.270754 2.270219 3.230464 2.100344 0.000000 2.213170 2.759822 4.347639 3.469562 3.970225 5.384953 4.104136 0.000000 1.322266 2.521642 3.520043 2.378667 2.731394 4.480774 3.633820 1.322665 0.000000 2.635036 2.415172 4.352329 3.889210 4.615755 5.413015 3.747376 1.343158 2.368797 0.000000 3.208521 3.833607 5.390237 4.404678 4.762218 6.408331 5.189312 1.085816 2.070358 2.068052 0.000000 2.463309 1.519393 3.445427 3.459614 4.366003 4.459876 2.574960 2.463063 2.921770 1.444333 3.412524 0.000000 3.589655 2.446997 4.042971 4.388301 5.314860 4.921964 2.990862 3.607962 4.137113 2.411054 4.461724 1.249379 0.000000 2.123307 1.104619 2.826116 2.900979 3.845591 3.816535 2.072314 3.089671 2.932004 2.778351 4.061836 2.108503 2.973898 0.000000 4.344604 3.348103 5.014479 5.244747 6.124843 5.896701 4.003883 3.877274 4.656812 2.573007 4.543588 1.928022 1.020991 3.806504 0.000000 3.643919 3.345355 5.310711 4.888152 5.591028 6.358806 4.624971 2.026950 3.248281 1.015022 2.302723 2.114102 2.670639 3.626612 2.427386 0.000000 C5H6N5(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.087 AuxInfo=1/0/N:3,8,2,12,1,13,7,10,4,9/CRV:1.3,2.3,4.3,5.3,6.2,7.2,10.2/rA:16C3CC3NHHN2C3N2NHC3N2HHH/rB:s1;;s1s3;s4;s3;s2s3;;s1s8;s8;s8;s2s10;s12;s2;s13;s10;/rC:;;;;;;;;;;;;;;;; 2.2619262 1.5788342 0.9696996 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= 272 272 272 272 272 MxSgAt= 16 MxSgA2= 16. 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 272 A 262 A 262 414 272 35 35 515.1045679650 16 16 16 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 272 A 262 A 262 414 272 35 35 515.3572980700 16 16 16 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 272 A 262 A 262 414 272 35 35 515.6246020829 16 16 16 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 272 A 262 A 262 414 272 35 35 515.6811384456 16 16 16 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 272 A 262 A 262 414 272 35 35 515.6728297750 16 16 16 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 272 A 262 A 262 414 272 35 35 515.6570273861 16 16 16 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= 262 RedAO= T EigKep= 8.39D-06 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 272 272 272 272 272 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -467.552533184652 -467.522270246669 0.030262937983 -467.702819911887 -0.180549665218 -467.737118249993 -0.034298338106 -467.744023187321 -0.006904937328 -467.744570786545 -0.000547599224 -467.744633643522 -0.000062856977 -467.744642177337 -0.000008533815 -467.744642916356 -0.000000739020 -467.744642994554 -0.000000078197 -467.744643004952 -0.000000010399 -467.744643008876 -0.000000003923 -467.744643008992 -0.000000000116 -467.744643009000 -0.000000000008 -467.744643009004 -0.000000000004 -467.744643009 15 4.660501337382e+02 -2.108061822741e+03 6.584649900570e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 536870912 LenX= 536717754 LenY= 536643329 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. Fock matrices will be formed incrementally for 20 cycles. 4.96481618e-01 1.46522425e+00 -1.74025086e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6 6 6 7 1 1 7 6 7 7 1 6 7 1 1 1 -0.001423558 -0.001003956 -0.000067876 0.001172406 -0.000401544 -0.000784402 0.000606221 0.000582026 0.000155692 0.002427648 0.000615217 0.000387746 0.001893971 0.002093948 0.001639536 0.000962705 -0.000651380 0.000079946 -0.002346065 -0.003782131 -0.000650997 0.000719584 0.001389421 -0.000487607 0.001732077 0.003810244 -0.000714883 -0.001608930 -0.000736121 0.000326989 -0.000915075 0.001261607 -0.000638115 0.000860704 0.001192772 -0.000336838 -0.000167145 -0.004952160 0.002405170 0.000071265 0.000446843 -0.002351821 -0.001328312 0.000116429 0.001050493 -0.002657496 0.000018786 -0.000013032 0.004952160 0.001578997 (Enter /opt/software/gaussian/g16.c01/l716.exe) Closed 1 1 1 -467.745763406841 -467.745764933213 -0.000001526373 -467.745764900895 0.000000032318 -467.745764965038 -0.000000064143 -467.745764967043 -0.000000002005 -467.745764967357 -0.000000000314 -467.745764967374 -0.000000000018 -467.745764967376 -0.000000000001 -467.745764967 8 4.659417214771e+02 -2.107732977814e+03 6.583884639835e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 536870912 LenX= 536717754 LenY= 536643329 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /opt/software/gaussian/g16.c01/l716.exe) PT1892.900S 2021-05-19T10:53:57.000+02:00 6.22520930e-01 1.37868463e+00 -2.13661965e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -467.745765 5.598E-9 3.384E-5 18.6491657,-10.5871091,-8.0620565,-2.3677103,1.2006412,0.523857 C01 [X(C5H6N5)] -0.3766437 1.4803527 0.0255042 -0.000037941 -0.000017701 -0.000021015 0.000000796 0.000002031 0.000065187 0.000008672 0.000020841 -0.000001212 0.000041934 -0.000016299 0.000010002 0.000006793 0.000011315 0.000005659 0.000003312 -0.000000929 -0.000000354 -0.000033165 -0.000000999 -0.000016834 -0.000072697 -0.000040743 0.000014510 0.000075977 0.000042319 -0.000007396 0.000004584 0.000086652 -0.000028471 -0.000001555 0.000004842 -0.000006967 0.000017504 -0.000130184 0.000015523 -0.000003234 0.000045101 -0.000012329 0.000004812 0.000009563 -0.000029365 -0.000001085 -0.000008939 0.000007391 -0.000014705 -0.000006868 0.000005672 130.087 AuxInfo=1/0/N:3,8,2,12,1,13,7,10,4,9/CRV:1.3,2.3,4.3,5.3,6.2,7.2,10.2/rA:16C3CC3NHHN2C3N2NHC3N2HHH/rB:s1;;s1s3;s4;s3;s2s3;;s1s8;s8;s8;s2s10;s12;s2;s13;s10;/rC:;;;;;;;;;;;;;;;; Gaussian 16 GINC-GRA132 AHAACK A1 to 94 IntA OptFreq Ehigh ES64L-G16RevC.01 42 C1[X(C5H6N5)] 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 0 0 0 0 0 130.087 AuxInfo=1/0/N:3,8,2,12,1,13,7,10,4,9/CRV:1.3,2.3,4.3,5.3,6.2,7.2,10.2/rA:16C3CC3NHHN2C3N2NHC3N2HHH/rB:s1;;s1s3;s4;s3;s2s3;;s1s8;s8;s8;s2s10;s12;s2;s13;s10;/rC:;;;;;;;;;;;;;;;; A1 to 94 IntA OptFreq Ehigh Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 12 12 14 1 1 14 12 14 14 1 12 14 1 1 1 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 14.0030740 12.0000000 14.0030740 14.0030740 1.0078250 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 0 0 0 2 1 1 2 0 2 2 1 0 2 1 1 1 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 4.5500000 3.6000000 4.5500000 4.5500000 1.0000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 (Enter /opt/software/gaussian/g16.c01/l101.exe) Structure from the checkpoint file: "A1_94_IntA_OptFreqEhigh.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 2 3 3 3 4 8 8 8 10 10 12 13 2 4 9 7 12 14 4 6 7 5 9 10 11 12 16 13 15 1.5046 1.325 1.3223 1.4521 1.5194 1.1046 1.4324 1.0825 1.2708 1.0157 1.3227 1.3432 1.0858 1.4443 1.015 1.2494 1.021 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|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 4 1 1 1 7 7 12 4 4 6 1 1 3 2 9 9 10 1 8 8 12 2 2 10 12 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 7 8 8 8 9 10 10 10 12 12 12 13 4 9 9 7 12 14 12 14 14 6 7 7 3 5 5 3 10 11 11 8 12 16 16 10 13 13 15 105.7891 126.1406 127.9339 105.8231 109.0947 107.9531 120.1072 107.5222 105.8547 119.6835 114.1144 126.1995 107.7917 125.159 126.7124 105.9855 125.389 118.2139 116.3307 113.5989 124.1225 117.8595 117.482 109.1309 123.9139 126.884 115.8882 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|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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 4 4 4 9 9 9 2 2 9 9 2 4 1 12 14 1 1 7 7 14 14 6 6 7 7 4 6 10 11 9 9 11 11 8 8 16 16 2 10 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 10 10 10 10 12 12 2 2 2 2 2 2 4 4 4 4 9 9 7 7 7 12 12 12 12 12 12 4 4 4 4 7 7 9 9 10 10 10 10 12 12 12 12 13 13 7 12 14 7 12 14 3 5 3 5 8 8 3 3 3 10 13 10 13 10 13 1 5 1 5 2 2 1 1 12 16 12 16 2 13 2 13 15 15 7.0357 137.5653 -107.848 -168.9818 -38.4522 76.1345 -4.9541 -178.6532 170.9681 -2.731 15.9853 -159.154 -6.399 -130.2732 108.7799 36.6043 -146.2812 158.8989 -23.9866 -79.3338 97.7807 -178.4613 -4.8879 0.9895 174.5629 3.6506 -176.9406 5.8053 -177.2763 -0.8205 170.5535 -177.7907 -6.4167 -22.5886 160.4053 166.0074 -10.9986 -175.7036 0.8875 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|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|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. 0.00514 0.00869 0.00992 0.01091 0.01815 0.01990 0.02505 0.02624 0.03597 0.04173 0.04305 0.04937 0.05382 0.06583 0.10117 0.11097 0.11651 0.13081 0.13674 0.14023 0.15835 0.19415 0.20481 0.21237 0.22084 0.23514 0.26562 0.28533 0.30966 0.31254 0.32955 0.35729 0.36612 0.41651 0.43724 0.45084 0.45386 0.47070 0.53272 0.56627 0.64906 0.79269 Angle between quadratic step and forces= 63.64 degrees. 1 2 0.00028385 0.00000008 0.00000006 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 2.84320 2.50387 2.49872 2.74399 2.87124 2.08743 2.70683 2.04562 2.40138 1.91944 2.49947 2.53820 2.05190 2.72939 1.91811 2.36098 1.92939 1.84637 2.20157 2.23287 1.84696 1.90406 1.88414 2.09627 1.87662 1.84751 2.08887 1.99167 2.20260 1.88132 2.18444 2.21155 1.84980 2.18845 2.06322 2.03035 1.98267 2.16635 2.05704 2.05045 1.90469 2.16270 2.21454 2.02263 0.12280 2.40097 -1.88230 -2.94929 -0.67112 1.32880 -0.08647 -3.11809 2.98396 -0.04766 0.27900 -2.77776 -0.11168 -2.27370 1.89857 0.63887 -2.55309 2.77331 -0.41865 -1.38464 1.70660 -3.11474 -0.08531 0.01727 3.04670 0.06372 -3.08820 0.10132 -3.09406 -0.01432 2.97672 -3.10303 -0.11199 -0.39425 2.79960 2.89738 -0.19196 -3.06661 0.01549 0.00001 0.00004 0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00000 0.00002 0.00001 0.00007 -0.00002 0.00001 0.00007 0.00002 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 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 -0.00000 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 0.00000 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 0.00012 0.00001 -0.00011 -0.00012 0.00013 -0.00007 0.00001 0.00005 0.00003 0.00022 -0.00012 0.00002 0.00041 0.00004 -0.00011 -0.00001 -0.00005 0.00008 -0.00001 0.00006 0.00019 -0.00039 0.00017 -0.00007 -0.00004 0.00001 0.00002 -0.00003 -0.00001 -0.00002 0.00004 -0.00002 0.00008 -0.00010 0.00003 -0.00014 0.00004 0.00004 -0.00012 -0.00026 0.00031 -0.00004 0.00023 0.00002 0.00041 0.00026 -0.00028 0.00010 -0.00005 -0.00000 -0.00010 0.00032 0.00022 -0.00025 -0.00062 -0.00004 -0.00048 -0.00049 0.00012 0.00025 0.00050 0.00063 0.00049 0.00062 -0.00007 0.00002 -0.00002 0.00007 0.00003 0.00009 -0.00006 0.00011 0.00041 0.00004 0.00025 -0.00012 -0.00037 -0.00052 -0.00001 -0.00016 -0.00017 -0.00002 -0.00000 0.00012 0.00001 -0.00011 -0.00012 0.00013 -0.00007 0.00001 0.00005 0.00003 0.00022 -0.00012 0.00002 0.00041 0.00004 -0.00011 -0.00001 -0.00005 0.00008 -0.00001 0.00006 0.00019 -0.00039 0.00017 -0.00007 -0.00004 0.00001 0.00002 -0.00003 -0.00001 -0.00002 0.00004 -0.00002 0.00008 -0.00010 0.00003 -0.00014 0.00004 0.00004 -0.00012 -0.00026 0.00031 -0.00004 0.00023 0.00002 0.00041 0.00026 -0.00028 0.00010 -0.00005 -0.00000 -0.00010 0.00032 0.00022 -0.00025 -0.00062 -0.00004 -0.00048 -0.00049 0.00012 0.00025 0.00050 0.00063 0.00049 0.00062 -0.00007 0.00002 -0.00002 0.00007 0.00003 0.00009 -0.00006 0.00011 0.00041 0.00004 0.00025 -0.00012 -0.00037 -0.00052 -0.00001 -0.00016 -0.00017 -0.00002 2.84320 2.50398 2.49873 2.74388 2.87112 2.08756 2.70675 2.04562 2.40143 1.91947 2.49969 2.53808 2.05191 2.72980 1.91815 2.36087 1.92938 1.84632 2.20165 2.23286 1.84702 1.90425 1.88375 2.09644 1.87654 1.84748 2.08888 1.99169 2.20257 1.88131 2.18442 2.21159 1.84978 2.18853 2.06312 2.03038 1.98253 2.16639 2.05707 2.05033 1.90444 2.16301 2.21450 2.02286 0.12282 2.40138 -1.88204 -2.94957 -0.67101 1.32875 -0.08647 -3.11818 2.98427 -0.04744 0.27875 -2.77839 -0.11172 -2.27417 1.89808 0.63898 -2.55284 2.77381 -0.41801 -1.38414 1.70722 -3.11480 -0.08528 0.01725 3.04677 0.06375 -3.08811 0.10127 -3.09395 -0.01391 2.97676 -3.10279 -0.11211 -0.39461 2.79908 2.89736 -0.19213 -3.06678 0.01547 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000015 0.001172 0.000284 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.350140e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 2 3 3 3 4 8 8 8 10 10 12 13 2 4 9 7 12 14 4 6 7 5 9 10 11 12 16 13 15 1.5046 1.325 1.3223 1.4521 1.5194 1.1046 1.4324 1.0825 1.2708 1.0157 1.3227 1.3432 1.0858 1.4443 1.015 1.2494 1.021 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 4 1 1 1 7 7 12 4 4 6 1 1 3 2 9 9 10 1 8 8 12 2 2 10 12 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 7 8 8 8 9 10 10 10 12 12 12 13 4 9 9 7 12 14 12 14 14 6 7 7 3 5 5 3 10 11 11 8 12 16 16 10 13 13 15 105.7891 126.1406 127.9339 105.8231 109.0947 107.9531 120.1072 107.5222 105.8547 119.6835 114.1144 126.1995 107.7917 125.159 126.7124 105.9855 125.389 118.2139 116.3307 113.5989 124.1225 117.8595 117.482 109.1309 123.9139 126.884 115.8882 -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|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 4 4 4 9 9 9 2 2 9 9 2 4 1 12 14 1 1 7 7 14 14 6 6 7 7 4 6 10 11 9 9 11 11 8 8 16 16 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 10 10 10 10 12 2 2 2 2 2 2 4 4 4 4 9 9 7 7 7 12 12 12 12 12 12 4 4 4 4 7 7 9 9 10 10 10 10 12 12 12 12 13 7 12 14 7 12 14 3 5 3 5 8 8 3 3 3 10 13 10 13 10 13 1 5 1 5 2 2 1 1 12 16 12 16 2 13 2 13 15 7.0357 137.5653 -107.848 -168.9818 -38.4522 76.1345 -4.9541 -178.6532 170.9681 -2.731 15.9853 -159.154 -6.399 -130.2732 108.7799 36.6043 -146.2812 158.8989 -23.9866 -79.3338 97.7807 -178.4613 -4.8879 0.9895 174.5629 3.6506 -176.9406 5.8053 -177.2763 -0.8205 170.5535 -177.7907 -6.4167 -22.5886 160.4053 166.0074 -10.9986 -175.7036 -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|-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|-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 272 A 262 A 262 414 272 35 35 515.6570273861 16 16 16 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 1.504556 0.000000 2.228716 2.177064 0.000000 1.324989 2.259236 1.432391 0.000000 2.082610 3.250935 2.196116 1.015723 0.000000 3.237410 3.237719 1.082494 2.181566 2.579818 0.000000 2.358720 1.452058 1.270754 2.270219 3.230464 2.100344 0.000000 2.213170 2.759822 4.347639 3.469562 3.970225 5.384953 4.104136 0.000000 1.322266 2.521642 3.520043 2.378667 2.731394 4.480774 3.633820 1.322665 0.000000 2.635036 2.415172 4.352329 3.889210 4.615755 5.413015 3.747376 1.343158 2.368797 0.000000 3.208521 3.833607 5.390237 4.404678 4.762218 6.408331 5.189312 1.085816 2.070358 2.068052 0.000000 2.463309 1.519393 3.445427 3.459614 4.366003 4.459876 2.574960 2.463063 2.921770 1.444333 3.412524 0.000000 3.589655 2.446997 4.042971 4.388301 5.314860 4.921964 2.990862 3.607962 4.137113 2.411054 4.461724 1.249379 0.000000 2.123307 1.104619 2.826116 2.900979 3.845591 3.816535 2.072314 3.089671 2.932004 2.778351 4.061836 2.108503 2.973898 0.000000 4.344604 3.348103 5.014479 5.244747 6.124843 5.896701 4.003883 3.877274 4.656812 2.573007 4.543588 1.928022 1.020991 3.806504 0.000000 3.643919 3.345355 5.310711 4.888152 5.591028 6.358806 4.624971 2.026950 3.248281 1.015022 2.302723 2.114102 2.670639 3.626612 2.427386 0.000000 C5H6N5(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.087 AuxInfo=1/0/N:3,8,2,12,1,13,7,10,4,9/CRV:1.3,2.3,4.3,5.3,6.2,7.2,10.2/rA:16C3CC3NHHN2C3N2NHC3N2HHH/rB:s1;;s1s3;s4;s3;s2s3;;s1s8;s8;s8;s2s10;s12;s2;s13;s10;/rC:;;;;;;;;;;;;;;;; 2.2619262 1.5788342 0.9696996 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= 262 RedAO= T EigKep= 8.39D-06 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 272 272 272 272 272 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -467.745764967377 -467.745764967 1 4.659417215178e+02 -2.107732978943e+03 6.583884650720e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 536870912 LenX= 536717754 LenY= 536643329 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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. 4958 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 536870912 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 960000000 NMat= 48 IRICut= 120 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 48 NMatS0= 48 NMatT0= 0 NMatD0= 48 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 94.99% of shell-pairs survive, threshold= 0.20 IRatSp=95. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.56D-14 1.96D-09 XBig12= 1.37D+02 6.67D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.56D-14 1.96D-09 XBig12= 3.77D+01 9.34D-01. 48 vectors produced by pass 2 Test12= 1.56D-14 1.96D-09 XBig12= 4.64D-01 1.30D-01. 48 vectors produced by pass 3 Test12= 1.56D-14 1.96D-09 XBig12= 1.75D-03 3.76D-03. 48 vectors produced by pass 4 Test12= 1.56D-14 1.96D-09 XBig12= 4.88D-06 2.02D-04. 46 vectors produced by pass 5 Test12= 1.56D-14 1.96D-09 XBig12= 8.69D-09 1.18D-05. 15 vectors produced by pass 6 Test12= 1.56D-14 1.96D-09 XBig12= 1.40D-11 5.29D-07. 3 vectors produced by pass 7 Test12= 1.56D-14 1.96D-09 XBig12= 1.95D-14 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 304 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.730 -3.356 95.719 1.743 0.722 50.682 173.679 -11.668 164.800 6.303 1.609 81.757 (Enter /opt/software/gaussian/g16.c01/l716.exe) PT1974.200S 2021-05-19T10:58:05.000+02:00 6.22522475e-01 1.37868125e+00 -2.13661168e-01 1.10730444e+02 -3.35603254e+00 9.57192964e+01 1.74335109e+00 7.21530010e-01 5.06817312e+01 -6.3662 -4.9215 -0.0008 -0.0005 -0.0004 3.9026 109.2022 164.1102 262.4554 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 109.2022 164.1102 262.4554 327.9267 458.1994 469.7063 504.7534 549.8492 582.9948 615.1180 665.7063 690.6475 719.9337 831.4394 887.3106 893.3622 906.6897 952.7163 956.6331 983.3657 1011.0152 1021.8856 1089.3603 1171.9226 1190.5545 1219.8525 1271.5425 1294.6423 1315.5714 1395.0967 1429.5017 1505.4492 1573.8329 1606.9908 1685.4214 1780.2503 2964.7123 3189.8069 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0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 0.21 -0.03 -0.03 6 6 6 7 1 1 7 6 7 7 1 6 7 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6 6 6 7 1 1 7 6 7 7 1 6 7 1 1 1 12.00000 12.00000 12.00000 14.00307 1.00783 1.00783 14.00307 12.00000 14.00307 14.00307 1.00783 12.00000 14.00307 1.00783 1.00783 1.00783 136.06232 797.87804 1143.08472 1861.13439 0.99993 -0.01129 0.00288 0.01129 0.99994 -0.00114 -0.00287 0.00117 1.0 asymmetric 1 0.10856 0.07577 0.04654 2.26193 1.57883 0.96970 323571.0 157.12 236.12 377.61 471.81 659.25 675.80 726.23 791.11 838.80 885.02 957.80 993.69 1035.82 1196.26 1276.64 1285.35 1304.52 1370.75 1376.38 1414.84 1454.63 1470.27 1567.35 1686.14 1712.94 1755.10 1829.47 1862.70 1892.81 2007.23 2056.73 2166.01 2264.39 2312.10 2424.95 2561.38 4265.56 4589.42 4648.46 5023.49 5120.89 5130.36 0.123242 0.130423 0.131367 0.091329 -467.622523 -467.615342 -467.614398 -467.654436 81.842 28.708 84.267 0.000 0.000 0.000 0.889 2.981 40.636 0.889 2.981 28.919 80.064 22.747 14.712 1 0.606 1.942 3.283 2 0.623 1.887 2.502 3 0.670 1.742 1.645 4 0.711 1.620 1.270 5 0.816 1.343 0.771 6 0.827 1.317 0.738 7 0.860 1.239 0.646 8 0.905 1.140 0.544 9 0.940 1.068 0.480 10 0.975 1.000 0.424 0.980597e-42 -42.008509 -96.728167 0.477176e+15 14.678679 33.798907 0.337045e-55 -55.472312 -127.729719 1 0.187584e+01 0.273196 0.629058 2 0.123031e+01 0.090015 0.207268 3 0.739158e+00 -0.131263 -0.302243 4 0.570504e+00 -0.243741 -0.561234 5 0.371761e+00 -0.429736 -0.989503 6 0.359194e+00 -0.444671 -1.023893 7 0.324234e+00 -0.489142 -1.126290 8 0.285451e+00 -0.544469 -1.253685 9 0.260593e+00 -0.584037 -1.344794 10 0.238968e+00 -0.621661 -1.431427 0.164012e+02 1.214876 2.797356 1 0.244134e+01 0.387628 0.892546 2 0.182803e+01 0.261984 0.603240 3 0.139239e+01 0.143760 0.331020 4 0.125860e+01 0.099888 0.230001 5 0.112306e+01 0.050404 0.116059 6 0.111565e+01 0.047527 0.109434 7 0.109593e+01 0.039781 0.091600 8 0.107574e+01 0.031709 0.073013 9 0.106383e+01 0.026874 0.061879 10 0.105417e+01 0.022911 0.052755 0.100000e+01 0.000000 0.000000 0.623822e+08 7.795061 17.948791 0.466382e+06 5.668742 13.052761 A1 to 94 IntA OptFreq Ehigh ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -467.745765 6.185E-9 3.386E-5 0.1232417 0.1304232 -467.6153418 -467.6143976 -467.6544357 18.6491675,-10.5871143,-8.0620533,-2.3677104,1.2006411,0.5238587 C01 [X(C5H6N5)] -0.3766458 1.4803495 0.0255038 1.458347 -0.4663098 0.1541539 -0.7992822 0.7133417 0.0452722 0.2602247 -0.0360043 0.2859477 0.0878842 -0.1798331 -0.0174372 -0.0878497 -0.0112579 -0.0309903 0.1703916 -0.0360896 0.0603843 0.4909209 -0.0633574 0.0841318 -0.1726599 0.9283096 -0.000427 0.0831234 -0.0158768 0.1690338 -1.2125164 0.3948686 -0.0848131 0.1020117 -0.5513995 -0.0121489 -0.1728235 0.0988019 -0.1971733 0.3749708 0.0864798 -0.0090769 0.1478085 0.2298866 0.0187563 -0.0173221 0.0136075 0.3307306 0.1183745 -0.0203016 -0.0114543 -0.0166627 0.0984189 -0.0048213 -0.0107604 -0.0051825 0.1474429 -0.4766572 -0.0153972 -0.0103367 0.0442812 -0.4387519 -0.0373758 -0.090016 -0.0033217 -0.279209 1.8233617 0.2412275 -0.1096342 0.7252832 0.6871364 -0.0731413 -0.0181419 -0.1363644 0.2374071 -1.7154044 0.2060572 0.0217478 0.7588455 -0.7623392 0.0160941 -0.1431178 0.0804218 -0.2708878 -0.7142627 0.0808046 0.0064758 -0.7988952 -0.9494776 0.2001884 0.1031686 0.1733445 -0.2098868 0.0781264 -0.0110552 0.0061083 0.0043366 0.1208435 0.0009029 -0.0060403 -0.0343805 0.1165014 0.4854567 -0.0624835 -0.1375777 0.3478991 1.087369 -0.2864866 -0.261149 -0.2967206 0.3146821 -0.3616547 -0.2257134 0.0630512 -0.4257255 -0.7397662 0.1669331 0.0775132 0.1157219 -0.3942572 0.065523 -0.0377776 0.0112064 0.0081272 0.1000202 0.0294573 -0.0130268 0.0552558 0.1303463 0.156988 0.0870148 0.0184321 0.2057981 0.3359669 -0.0605 -0.0009467 -0.0218445 0.2710623 0.340542 -0.0142237 0.0150227 -0.0433159 0.1516997 0.028287 0.0389229 0.0486315 0.2878756 111.4597152|0.6815817|93.979147|0.1844238|-6.8274184|51.6926093 -0.000037834 -0.000017788 -0.000021004 0.000000745 0.000001997 0.000065147 0.000008645 0.000020798 -0.000001219 0.000041874 -0.000016227 0.000009991 0.000006822 0.000011341 0.000005671 0.000003343 -0.000000932 -0.000000344 -0.000033181 -0.000000990 -0.000016839 -0.000072946 -0.000040862 0.000014526 0.000076094 0.000042349 -0.000007408 0.000004603 0.000086674 -0.000028465 -0.000001543 0.000004887 -0.000006971 0.000017462 -0.000130238 0.000015578 -0.000003213 0.000045195 -0.000012366 0.000004822 0.000009577 -0.000029331 -0.000001050 -0.000008923 0.000007380 -0.000014643 -0.000006857 0.000005655 130.087 AuxInfo=1/0/N:3,8,2,12,1,13,7,10,4,9/CRV:1.3,2.3,4.3,5.3,6.2,7.2,10.2/rA:16C3CC3NHHN2C3N2NHC3N2HHH/rB:s1;;s1s3;s4;s3;s2s3;;s1s8;s8;s8;s2s10;s12;s2;s13;s10;/rC:;;;;;;;;;;;;;;;; Gaussian 16 19-May-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 42 C1[X(C5H6N5)] 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 0 0 0 0 0 130.087 AuxInfo=1/0/N:3,8,2,12,1,13,7,10,4,9/CRV:1.3,2.3,4.3,5.3,6.2,7.2,10.2/rA:16C3CC3NHHN2C3N2NHC3N2HHH/rB:s1;;s1s3;s4;s3;s2s3;;s1s8;s8;s8;s2s10;s12;s2;s13;s10;/rC:;;;;;;;;;;;;;;;; chk=A1_94_IntA_OptFreqEhigh.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 to 94 IntA OptFreq Ehigh Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 12 12 14 1 1 14 12 14 14 1 12 14 1 1 1 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 14.0030740 12.0000000 14.0030740 14.0030740 1.0078250 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 0 0 0 2 1 1 2 0 2 2 1 0 2 1 1 1 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 4.5500000 3.6000000 4.5500000 4.5500000 1.0000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 (Enter /opt/software/gaussian/g16.c01/l101.exe) Structure from the checkpoint file: "A1_94_IntA_OptFreqEhigh.chk" 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 272 A 262 A 262 414 272 35 35 515.6570273861 16 16 16 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 1.504556 0.000000 2.228716 2.177064 0.000000 1.324989 2.259236 1.432391 0.000000 2.082610 3.250935 2.196116 1.015723 0.000000 3.237410 3.237719 1.082494 2.181566 2.579818 0.000000 2.358720 1.452058 1.270754 2.270219 3.230464 2.100344 0.000000 2.213170 2.759822 4.347639 3.469562 3.970225 5.384953 4.104136 0.000000 1.322266 2.521642 3.520043 2.378667 2.731394 4.480774 3.633820 1.322665 0.000000 2.635036 2.415172 4.352329 3.889210 4.615755 5.413015 3.747376 1.343158 2.368797 0.000000 3.208521 3.833607 5.390237 4.404678 4.762218 6.408331 5.189312 1.085816 2.070358 2.068052 0.000000 2.463309 1.519393 3.445427 3.459614 4.366003 4.459876 2.574960 2.463063 2.921770 1.444333 3.412524 0.000000 3.589655 2.446997 4.042971 4.388301 5.314860 4.921964 2.990862 3.607962 4.137113 2.411054 4.461724 1.249379 0.000000 2.123307 1.104619 2.826116 2.900979 3.845591 3.816535 2.072314 3.089671 2.932004 2.778351 4.061836 2.108503 2.973898 0.000000 4.344604 3.348103 5.014479 5.244747 6.124843 5.896701 4.003883 3.877274 4.656812 2.573007 4.543588 1.928022 1.020991 3.806504 0.000000 3.643919 3.345355 5.310711 4.888152 5.591028 6.358806 4.624971 2.026950 3.248281 1.015022 2.302723 2.114102 2.670639 3.626612 2.427386 0.000000 C5H6N5(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.087 AuxInfo=1/0/N:3,8,2,12,1,13,7,10,4,9/CRV:1.3,2.3,4.3,5.3,6.2,7.2,10.2/rA:16C3CC3NHHN2C3N2NHC3N2HHH/rB:s1;;s1s3;s4;s3;s2s3;;s1s8;s8;s8;s2s10;s12;s2;s13;s10;/rC:;;;;;;;;;;;;;;;; 2.2619262 1.5788342 0.9696996 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= 262 RedAO= T EigKep= 8.39D-06 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 1 Closed 1 1 1 -464.631727628525 -464.785669412554 -0.153941784029 -464.928984006205 -0.143314593651 -464.940793172005 -0.011809165799 -464.941489612546 -0.000696440541 -464.941671788851 -0.000182176305 -464.941692868060 -0.000021079209 -464.941695634606 -0.000002766545 -464.941696007805 -0.000000373199 -464.941696053988 -0.000000046183 -464.941696066976 -0.000000012988 -464.941696069360 -0.000000002384 -464.941696069777 -0.000000000417 -464.941696069814 -0.000000000037 -464.941696069824 -0.000000000010 -464.941696069827 -0.000000000003 -464.941696069825 0.000000000002 -464.941696070 17 4.642906208097e+02 -2.104511614344e+03 6.596222700782e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 536870912 LenX= 536717754 LenY= 536643329 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. Fock matrices will be formed incrementally for 20 cycles. 0.6785266527e-01 0.3592739709e+00 0.6785266527e-01 -0.2039737665e+00 -0.1108059352e+01 -0.2039737665e+00 0.1222693462e+01 -0.1516006885e+01 -0.46645770295465e+03 (Enter /opt/software/gaussian/g16.c01/l913.exe) CIDS: MDV= 536870912. Frozen-core window: NFC= 10 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. Two-electron integrals replicated using symmetry. 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 FoFJK 2 times, MxPair= 326 NAB= 325 NAA= 0 NBB= 0 NumPrc= 8. DD1Dir: Pass 1 NRAB= 163 NRAA= 0 NRBB= 0 NR= 326. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 960000000 NMat= 326 IRICut= 407 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 326 NMatS0= 0 NMatT0= 163 NMatD0= 326 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 95.70% of shell-pairs survive, threshold= 0.20 IRatSp=96. DD1Dir: Pass 2 NRAB= 162 NRAA= 0 NRBB= 0 NR= 324. MP4(R+Q)= 0.38528907D-01 Maximum subspace dimension= 5 A-vector RMS= 2.6419533D-03 Max= 3.4214512D-02 conv= 1.00D-05. RLE energy= -1.4946930153 E3= -0.17449206D-01 EUMP3= -0.46647515216D+03 E4(DQ)= 0.17079098D-02 UMP4(DQ)= -0.46647344425D+03 E4(SDQ)= -0.20347053D-01 UMP4(SDQ)= -0.46649549921D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -1.4943893 E(Corr)= -466.43608534 NORM(A)= 0.12229436D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFJK 2 times, MxPair= 326 NAB= 325 NAA= 0 NBB= 0 NumPrc= 8. DD1Dir: Pass 1 NRAB= 163 NRAA= 0 NRBB= 0 NR= 326. DD1Dir: Pass 2 NRAB= 162 NRAA= 0 NRBB= 0 NR= 324. A-vector RMS= 3.6047222D-04 Max= 6.5242863D-03 conv= 1.00D-05. RLE energy= -1.5477287972 DE(Corr)= -1.5449806 E(CORR)= -466.48667671 Delta=-5.06D-02 NORM(A)= 0.12437541D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFJK 2 times, MxPair= 326 NAB= 325 NAA= 0 NBB= 0 NumPrc= 8. DD1Dir: Pass 1 NRAB= 163 NRAA= 0 NRBB= 0 NR= 326. DD1Dir: Pass 2 NRAB= 162 NRAA= 0 NRBB= 0 NR= 324. A-vector RMS= 6.1199082D-04 Max= 1.3204116D-02 conv= 1.00D-05. RLE energy= -1.5509826818 DE(Corr)= -1.5459394 E(CORR)= -466.48763544 Delta=-9.59D-04 NORM(A)= 0.12505653D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFJK 2 times, MxPair= 326 NAB= 325 NAA= 0 NBB= 0 NumPrc= 8. DD1Dir: Pass 1 NRAB= 163 NRAA= 0 NRBB= 0 NR= 326. DD1Dir: Pass 2 NRAB= 162 NRAA= 0 NRBB= 0 NR= 324. A-vector RMS= 1.2539885D-04 Max= 2.0860060D-03 conv= 1.00D-05. RLE energy= -1.5515330995 DE(Corr)= -1.5510161 E(CORR)= -466.49271214 Delta=-5.08D-03 NORM(A)= 0.12529593D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFJK 2 times, MxPair= 326 NAB= 325 NAA= 0 NBB= 0 NumPrc= 8. DD1Dir: Pass 1 NRAB= 163 NRAA= 0 NRBB= 0 NR= 326. DD1Dir: Pass 2 NRAB= 162 NRAA= 0 NRBB= 0 NR= 324. A-vector RMS= 1.3474478D-04 Max= 3.5402611D-03 conv= 1.00D-05. RLE energy= -1.5519101327 DE(Corr)= -1.5517429 E(CORR)= -466.49343897 Delta=-7.27D-04 NORM(A)= 0.12542102D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFJK 2 times, MxPair= 326 NAB= 325 NAA= 0 NBB= 0 NumPrc= 8. DD1Dir: Pass 1 NRAB= 163 NRAA= 0 NRBB= 0 NR= 326. DD1Dir: Pass 2 NRAB= 162 NRAA= 0 NRBB= 0 NR= 324. A-vector RMS= 3.0472511D-05 Max= 4.3438859D-04 conv= 1.00D-05. RLE energy= -1.5519235561 DE(Corr)= -1.5518719 E(CORR)= -466.49356798 Delta=-1.29D-04 NORM(A)= 0.12545582D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFJK 2 times, MxPair= 326 NAB= 325 NAA= 0 NBB= 0 NumPrc= 8. DD1Dir: Pass 1 NRAB= 163 NRAA= 0 NRBB= 0 NR= 326. DD1Dir: Pass 2 NRAB= 162 NRAA= 0 NRBB= 0 NR= 324. A-vector RMS= 2.0253335D-05 Max= 3.7947502D-04 conv= 1.00D-05. RLE energy= -1.5518121505 DE(Corr)= -1.5518898 E(CORR)= -466.49358587 Delta=-1.79D-05 NORM(A)= 0.12546038D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFJK 2 times, MxPair= 326 NAB= 325 NAA= 0 NBB= 0 NumPrc= 8. DD1Dir: Pass 1 NRAB= 163 NRAA= 0 NRBB= 0 NR= 326. DD1Dir: Pass 2 NRAB= 162 NRAA= 0 NRBB= 0 NR= 324. A-vector RMS= 7.7094925D-06 Max= 1.7921210D-04 conv= 1.00D-05. RLE energy= -1.5518743442 DE(Corr)= -1.5518836 E(CORR)= -466.49357971 Delta= 6.17D-06 NORM(A)= 0.12546496D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFJK 2 times, MxPair= 326 NAB= 325 NAA= 0 NBB= 0 NumPrc= 8. DD1Dir: Pass 1 NRAB= 163 NRAA= 0 NRBB= 0 NR= 326. DD1Dir: Pass 2 NRAB= 162 NRAA= 0 NRBB= 0 NR= 324. A-vector RMS= 4.3230982D-06 Max= 8.7075117D-05 conv= 1.00D-05. RLE energy= -1.5518715131 DE(Corr)= -1.5518757 E(CORR)= -466.49357176 Delta= 7.95D-06 NORM(A)= 0.12546504D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFJK 2 times, MxPair= 326 NAB= 325 NAA= 0 NBB= 0 NumPrc= 8. DD1Dir: Pass 1 NRAB= 163 NRAA= 0 NRBB= 0 NR= 326. DD1Dir: Pass 2 NRAB= 162 NRAA= 0 NRBB= 0 NR= 324. A-vector RMS= 2.0442373D-06 Max= 4.0660270D-05 conv= 1.00D-05. RLE energy= -1.5518831514 DE(Corr)= -1.5518827 E(CORR)= -466.49357877 Delta=-7.02D-06 NORM(A)= 0.12546540D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFJK 2 times, MxPair= 326 NAB= 325 NAA= 0 NBB= 0 NumPrc= 8. DD1Dir: Pass 1 NRAB= 163 NRAA= 0 NRBB= 0 NR= 326. DD1Dir: Pass 2 NRAB= 162 NRAA= 0 NRBB= 0 NR= 324. A-vector RMS= 1.3320810D-06 Max= 2.3669263D-05 conv= 1.00D-05. RLE energy= -1.5518843933 DE(Corr)= -1.5518827 E(CORR)= -466.49357873 Delta= 4.47D-08 NORM(A)= 0.12546573D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFJK 2 times, MxPair= 326 NAB= 325 NAA= 0 NBB= 0 NumPrc= 8. DD1Dir: Pass 1 NRAB= 163 NRAA= 0 NRBB= 0 NR= 326. DD1Dir: Pass 2 NRAB= 162 NRAA= 0 NRBB= 0 NR= 324. A-vector RMS= 5.9491452D-07 Max= 1.0170304D-05 conv= 1.00D-05. RLE energy= -1.5518866961 DE(Corr)= -1.5518859 E(CORR)= -466.49358199 Delta=-3.26D-06 NORM(A)= 0.12546598D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFJK 2 times, MxPair= 326 NAB= 325 NAA= 0 NBB= 0 NumPrc= 8. DD1Dir: Pass 1 NRAB= 163 NRAA= 0 NRBB= 0 NR= 326. DD1Dir: Pass 2 NRAB= 162 NRAA= 0 NRBB= 0 NR= 324. A-vector RMS= 3.9554501D-07 Max= 8.1559095D-06 conv= 1.00D-05. RLE energy= -1.5518867818 DE(Corr)= -1.5518863 E(CORR)= -466.49358233 Delta=-3.37D-07 NORM(A)= 0.12546621D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFJK 2 times, MxPair= 326 NAB= 325 NAA= 0 NBB= 0 NumPrc= 8. DD1Dir: Pass 1 NRAB= 163 NRAA= 0 NRBB= 0 NR= 326. DD1Dir: Pass 2 NRAB= 162 NRAA= 0 NRBB= 0 NR= 324. A-vector RMS= 1.6600820D-07 Max= 2.5976981D-06 conv= 1.00D-05. RLE energy= -1.5518869026 DE(Corr)= -1.5518868 E(CORR)= -466.49358290 Delta=-5.71D-07 NORM(A)= 0.12546633D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFJK 2 times, MxPair= 326 NAB= 325 NAA= 0 NBB= 0 NumPrc= 8. DD1Dir: Pass 1 NRAB= 163 NRAA= 0 NRBB= 0 NR= 326. DD1Dir: Pass 2 NRAB= 162 NRAA= 0 NRBB= 0 NR= 324. A-vector RMS= 1.4109103D-07 Max= 3.5691953D-06 conv= 1.00D-05. RLE energy= -1.5518869682 DE(Corr)= -1.5518869 E(CORR)= -466.49358300 Delta=-9.70D-08 NORM(A)= 0.12546642D+01 CI/CC converged in 15 iterations to DelEn=-9.70D-08 Conv= 1.00D-07 ErrA1= 1.41D-07 Conv= 1.00D-05 Wavefunction amplitudes converged. E(Corr)= -466.49358300 Largest amplitude= 5.45D-02 T4(AAA)= -0.24790199D-02 T4(AAB)= -0.37351649D-01 T5(AAA)= 0.13874877D-03 T5(AAB)= 0.17612601D-02 Time for triples= 16790.25 seconds. T4(CCSD)= -0.79661337D-01 T5(CCSD)= 0.38000177D-02 CCSD(T)= -0.46656944432D+03 Discarding MO integrals. PT31475.900S 2021-05-19T12:04:35.000+02:00 GINC-GRA132 AHAACK 2021-05-19T00:00:00.000+02:00 0 A1 to 94 IntA OptFreqEhigh 1 1 Version=ES64L-G16RevC.01 State=1-A HF=-464.9416961 MP2=-466.457703 MP3=-466.4751522 MP4D=-466.5119732 MP4DQ=-466.4734443 MP4SDQ=-466.4954992 CCSD=-466.493583 CCSD(T)=-466.5694443 RMSD=3.010e-09 PG=C01 [X(C5H6N5)] 0 0.8162538864 0.69317544 -0.2064470244 0 0.2480271042 -0.6739517551 -0.474349327 0 2.2912758011 -0.9178198883 0.2364758451 0 2.0763237661 0.4958621866 0.1525602242 0 2.729618842 1.2262890431 0.4197224389 0 3.2585359385 -1.2957634699 0.5420224599 0 1.2722141057 -1.6164527138 -0.0605802147 0 -1.1629013691 1.6836322794 -0.214161136 0 0.1507386952 1.8351665892 -0.2429689207 0 -1.8078851732 0.5179133535 -0.0433747359 0 -1.7837653553 2.5715066109 -0.2863015563 0 -1.1483715313 -0.7567853889 0.1187476819 0 -1.6373713978 -1.7972379596 0.6079154963 0 0.1190133892 -0.7810890321 -1.56616411 0 -2.6103791856 -1.732979059 0.9104864372 0 -2.8113265161 0.548532764 0.1064164415