Gaussian 16 GINC-VELLON ALCAMI Optimization CONF4 gas EM64L-G16RevC.01 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 54 54 392 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(C7H14N4O3)] C1[X(C7H14N4O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 188.09989999999993 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;4;5;6;7;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6799,.0924,-.1079;3.5378,-.1658,-.875;3.1822,1.7678,-.0404;-.1548,-1.0513,.4229;1.6683,-1.9126,-.676;1.5807,.3404,.1249;2.8228,.6466,-.2857;-1.5563,.9985,.1249;-2.5222,1.9141,.8863;-2.5187,.3479,-.8597;-.9195,-.011,1.0799;-3.8827,1.1989,.749;1.0854,-.8741,-.0684;1.0773,-3.2132,-.832;-.7651,1.5573,-.376;-2.5503,2.9035,.4296;-2.2274,2.0569,1.9275;-2.7174,1.028,-1.7012;-2.1612,-.5934,-1.2842;-1.69,-.5158,1.6659;-.2707,.5148,1.7795;-4.2641,.8274,1.7024;-4.6386,1.8763,.3354;-.6156,-1.9276,.2611;2.6008,-1.7158,-1.0154;1.7886,-3.8533,-1.346;.1676,-3.189,-1.439;.8481,-3.6852,.127; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476312/Gau-3969669.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476312/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 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=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 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 Optimization CONF4 gas 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 -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 /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 4 4 4 5 5 5 6 6 8 8 8 8 9 9 9 10 10 11 11 12 12 14 14 14 10 12 7 7 11 13 24 13 14 25 7 13 9 10 11 15 12 16 17 18 19 20 21 22 23 26 27 28 1.4067 1.414 1.2322 1.2026 1.4486 1.3458 1.0032 1.337 1.4371 1.0117 1.3436 1.3258 1.5333 1.5228 1.5286 1.0905 1.5431 1.0901 1.0915 1.1001 1.0927 1.0917 1.0894 1.092 1.0961 1.0862 1.0938 1.0931 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 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 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 10 11 11 13 13 13 14 7 2 2 3 9 9 9 10 10 11 8 8 8 12 12 16 1 1 1 8 8 18 4 4 4 8 8 20 1 1 1 9 9 22 4 4 5 5 5 5 26 26 27 1 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 12 13 24 24 14 25 25 13 3 6 6 10 11 15 11 15 15 12 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 5 6 6 26 27 28 27 28 28 107.4667 123.8834 117.2592 118.6457 124.9614 113.7779 121.249 120.631 122.6032 122.1621 115.2343 100.2597 110.2746 112.2831 112.6493 112.3622 108.8509 103.556 110.4986 112.4379 111.1413 112.5593 106.7308 104.6967 111.8348 108.7414 110.1578 114.3595 107.1284 114.2549 106.4934 108.8745 110.2855 109.3043 107.3824 106.8687 108.2379 110.7253 112.8252 110.8003 107.3839 117.7389 114.3075 127.9531 108.3822 112.4773 112.4418 107.1594 107.3349 108.7826 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|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 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 12 12 12 10 10 10 6 13 13 13 24 24 24 11 11 24 24 14 14 25 25 13 13 13 25 25 25 13 13 7 7 10 10 10 11 11 11 15 15 15 9 9 9 11 11 11 15 15 15 9 9 9 10 10 10 15 15 15 8 8 8 16 16 16 17 17 17 1 1 1 1 1 1 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 12 12 12 7 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 7 7 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 18 19 9 22 23 2 8 20 21 8 20 21 5 6 5 6 4 6 4 6 26 27 28 26 27 28 2 3 4 5 12 16 17 12 16 17 12 16 17 1 18 19 1 18 19 1 18 19 4 20 21 4 20 21 4 20 21 1 22 23 1 22 23 1 22 23 39.5309 -79.7366 162.1653 -21.1351 -142.9193 99.6278 179.7834 77.7841 -160.2109 -44.7117 -96.8462 25.1588 140.658 -178.673 1.5577 -4.1123 176.1183 -0.7665 178.9669 -179.5308 0.2025 -178.952 62.7571 -60.4652 -0.2747 -118.5656 118.2121 1.4547 -178.7609 178.3692 -1.3719 26.7147 -92.3782 148.4855 -92.2362 148.671 29.5346 146.1881 27.0953 -92.0411 -40.6489 79.7412 -159.5553 76.5516 -163.0583 -42.3547 -160.0648 -39.6748 81.0288 170.7816 50.8791 -66.9573 59.6885 -60.214 -178.0503 -65.6273 174.4702 56.6338 -5.1887 113.6563 -125.9037 113.4609 -127.6941 -7.2541 -126.8782 -8.0332 112.4068 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|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 406 A 392 A 616 406 963.1776968496 28 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=131 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= 392 RedAO= T EigKep= 8.94D-06 NBF= 392 NBsUse= 392 1.00D-06 EigRej= -1.00D+00 NBFU= 392 Berny optimization. local minimum Step number 20 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00108 0.00320 0.00673 0.01021 0.01211 0.01624 0.02033 0.02390 0.02563 0.02802 0.03320 0.03584 0.04126 0.04258 0.04779 0.04954 0.05106 0.05216 0.05503 0.05613 0.05855 0.06632 0.07051 0.07305 0.07794 0.08136 0.08432 0.09765 0.10560 0.11069 0.11359 0.11408 0.13360 0.13723 0.15478 0.15899 0.15997 0.16063 0.16220 0.17924 0.21018 0.21942 0.22074 0.22981 0.24664 0.24811 0.25391 0.26904 0.28001 0.29198 0.29566 0.31521 0.33384 0.33886 0.34302 0.34447 0.34503 0.34556 0.34637 0.34707 0.34826 0.34921 0.35066 0.35218 0.36300 0.39978 0.40772 0.41879 0.45049 0.47236 0.49586 0.54453 0.58501 0.63076 0.80401 0.98721 1.46953 -3.02730037e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.69469 2.71029 2.37223 2.30732 2.76670 2.56435 1.89937 2.54239 2.74192 1.92131 2.58166 2.53248 2.92577 2.89418 2.90505 2.06042 2.93396 2.06176 2.06490 2.07936 2.06341 2.06489 2.06028 2.06208 2.07398 2.05761 2.07168 2.07070 1.85457 2.16418 2.05045 2.06172 2.18259 1.97690 2.12294 2.09733 2.13396 2.13595 2.01325 1.76893 1.92659 1.95820 1.95440 1.96083 1.89364 1.81465 1.93445 1.94853 1.93862 1.95706 1.87182 1.82569 1.93263 1.88495 1.93239 1.99832 1.88893 1.99130 1.85960 1.89372 1.91331 1.91126 1.89183 1.86054 1.87436 1.91277 1.98420 1.93753 1.89254 2.06237 1.99349 2.22732 1.88883 1.95258 1.95150 1.88003 1.88436 1.90388 0.73619 -1.34614 2.87169 -0.48883 -2.62138 1.60936 3.13602 1.31043 -2.85900 -0.82531 -1.70311 0.41064 2.44434 -3.10003 0.04480 -0.08726 3.05757 -0.02480 3.11307 -3.12520 0.01267 -3.11705 1.09762 -1.04384 -0.01990 -2.08843 2.05331 0.01348 -3.13370 3.11955 -0.01845 0.35798 -1.72625 2.47139 -1.71558 2.48337 0.39783 2.45326 0.36903 -1.71652 -0.66750 1.41498 -2.72718 1.38598 -2.81472 -0.67369 -2.76091 -0.67843 1.46260 3.05652 0.97286 -1.10056 1.09979 -0.98388 -3.05729 -1.07434 3.12519 1.05177 0.05508 2.11676 -2.02708 2.13647 -2.08504 0.05430 -2.05261 0.00907 2.14841 0.00000 -0.00001 -0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00002 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 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -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 0.00001 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 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -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 -0.00002 -0.00004 0.00004 0.00003 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00007 -0.00001 -0.00006 0.00003 0.00002 -0.00001 0.00006 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00000 -0.00004 0.00002 0.00004 -0.00001 -0.00003 0.00005 -0.00004 0.00001 0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00002 -0.00000 -0.00000 -0.00004 0.00003 -0.00000 0.00001 0.00001 0.00003 -0.00004 -0.00003 0.00000 -0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00014 -0.00015 -0.00016 0.00039 0.00041 0.00038 0.00001 -0.00014 -0.00018 -0.00019 -0.00014 -0.00019 -0.00020 0.00014 0.00011 0.00014 0.00012 0.00013 0.00016 -0.00019 -0.00016 -0.00004 -0.00005 -0.00005 0.00030 0.00029 0.00029 -0.00018 -0.00017 0.00010 0.00007 0.00037 0.00045 0.00040 0.00044 0.00051 0.00047 0.00038 0.00046 0.00041 -0.00015 -0.00014 -0.00015 -0.00019 -0.00017 -0.00019 -0.00015 -0.00014 -0.00015 -0.00011 -0.00009 -0.00008 -0.00005 -0.00002 -0.00001 -0.00008 -0.00005 -0.00004 -0.00048 -0.00047 -0.00051 -0.00055 -0.00054 -0.00058 -0.00054 -0.00053 -0.00057 0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00004 -0.00000 -0.00002 0.00002 -0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00004 -0.00004 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00003 -0.00000 0.00001 0.00002 -0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00003 -0.00001 0.00000 -0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00009 -0.00007 -0.00007 0.00005 0.00004 0.00002 -0.00003 -0.00012 -0.00010 -0.00010 0.00005 0.00007 0.00007 0.00016 0.00021 -0.00001 0.00004 0.00028 0.00023 0.00009 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-0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00001 -0.00023 -0.00022 -0.00023 0.00043 0.00046 0.00040 -0.00002 -0.00025 -0.00029 -0.00029 -0.00009 -0.00012 -0.00013 0.00030 0.00032 0.00013 0.00015 0.00041 0.00039 -0.00009 -0.00012 0.00004 0.00001 -0.00000 0.00058 0.00055 0.00054 -0.00034 -0.00036 0.00027 0.00030 0.00032 0.00040 0.00034 0.00040 0.00049 0.00042 0.00033 0.00042 0.00035 -0.00006 -0.00007 -0.00010 -0.00008 -0.00010 -0.00012 -0.00005 -0.00007 -0.00010 -0.00013 -0.00012 -0.00012 -0.00008 -0.00007 -0.00007 -0.00009 -0.00009 -0.00008 -0.00047 -0.00044 -0.00050 -0.00054 -0.00051 -0.00057 -0.00055 -0.00052 -0.00057 2.69467 2.71023 2.37226 2.30736 2.76670 2.56435 1.89936 2.54238 2.74192 1.92132 2.58156 2.53246 2.92570 2.89423 2.90505 2.06042 2.93401 2.06175 2.06489 2.07934 2.06341 2.06489 2.06027 2.06208 2.07397 2.05761 2.07168 2.07069 1.85469 2.16415 2.05045 2.06173 2.18260 1.97689 2.12296 2.09734 2.13394 2.13595 2.01328 1.76891 1.92660 1.95819 1.95433 1.96086 1.89369 1.81465 1.93441 1.94859 1.93857 1.95705 1.87186 1.82568 1.93262 1.88500 1.93239 1.99830 1.88892 1.99129 1.85962 1.89371 1.91328 1.91130 1.89182 1.86055 1.87440 1.91280 1.98415 1.93748 1.89254 2.06240 1.99348 2.22730 1.88883 1.95259 1.95149 1.88005 1.88434 1.90390 0.73596 -1.34636 2.87147 -0.48840 -2.62093 1.60976 3.13599 1.31018 -2.85929 -0.82560 -1.70320 0.41052 2.44421 -3.09973 0.04511 -0.08712 3.05772 -0.02439 3.11346 -3.12529 0.01255 -3.11701 1.09762 -1.04384 -0.01933 -2.08788 2.05384 0.01314 -3.13406 3.11982 -0.01815 0.35829 -1.72585 2.47173 -1.71518 2.48386 0.39825 2.45359 0.36945 -1.71616 -0.66756 1.41491 -2.72727 1.38590 -2.81482 -0.67382 -2.76097 -0.67850 1.46250 3.05640 0.97274 -1.10068 1.09971 -0.98395 -3.05736 -1.07443 3.12510 1.05169 0.05461 2.11632 -2.02758 2.13592 -2.08555 0.05373 -2.05316 0.00856 2.14784 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.001160 0.000351 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.457874e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 4 4 4 5 5 5 6 6 8 8 8 8 9 9 9 10 10 11 11 12 12 14 14 14 10 12 7 7 11 13 24 13 14 25 7 13 9 10 11 15 12 16 17 18 19 20 21 22 23 26 27 28 1.426 1.4342 1.2553 1.221 1.4641 1.357 1.0051 1.3454 1.451 1.0167 1.3662 1.3401 1.5483 1.5315 1.5373 1.0903 1.5526 1.091 1.0927 1.1003 1.0919 1.0927 1.0903 1.0912 1.0975 1.0888 1.0963 1.0958 -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 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 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 10 11 11 13 13 13 14 7 2 2 3 9 9 9 10 10 11 8 8 8 12 12 16 1 1 1 8 8 18 4 4 4 8 8 20 1 1 1 9 9 22 4 4 5 5 5 5 26 26 27 1 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 12 13 24 24 14 25 25 13 3 6 6 10 11 15 11 15 15 12 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 5 6 6 26 27 28 27 28 28 106.2591 123.9984 117.4819 118.1278 125.0531 113.2682 121.6357 120.1681 122.2672 122.381 115.351 101.3521 110.3857 112.1964 111.979 112.3476 108.4976 103.9716 110.8357 111.6424 111.075 112.1312 107.2476 104.6042 110.7317 107.9999 110.7179 114.4951 108.2277 114.0929 106.5474 108.5021 109.6247 109.5072 108.3938 106.6009 107.3931 109.5935 113.6862 111.0122 108.4343 118.1649 114.2188 127.616 108.222 111.8746 111.8129 107.718 107.966 109.0844 -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|-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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 12 12 12 10 10 10 6 13 13 13 24 24 24 11 11 24 24 14 14 25 25 13 13 13 25 25 25 13 13 7 7 10 10 10 11 11 11 15 15 15 9 9 9 11 11 11 15 15 15 9 9 9 10 10 10 15 15 15 8 8 8 16 16 16 17 17 1 1 1 1 1 1 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 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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|-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 Grimme-D3 -0.0252910319 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09989999999993 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2.10482 2.12354 2.13052 2.14315 2.17133 2.18727 2.20553 2.22188 2.25180 2.26287 2.28790 2.29989 2.31381 2.32183 2.32920 2.34511 2.37240 2.38923 2.40212 2.44338 2.46713 2.46846 2.48441 2.49467 2.50555 2.51677 2.53161 2.54072 2.56495 2.57359 2.60475 2.62557 2.64818 2.65971 2.66481 2.67693 2.70311 2.70369 2.71620 2.72522 2.74088 2.75786 2.77996 2.80640 2.81137 2.82686 2.83716 2.84134 2.85525 2.88213 2.89887 2.90457 2.91248 2.92989 2.94208 2.95447 2.98322 3.02054 3.03993 3.06473 3.08028 3.14499 3.15694 3.17382 3.18369 3.20593 3.21687 3.27840 3.35144 3.38213 3.39412 3.40475 3.43275 3.48081 3.55997 3.59999 3.64406 3.65370 3.70449 3.72399 3.76944 3.78851 3.80192 3.82317 3.83929 3.87681 3.89482 3.91791 3.94911 3.97964 4.01865 4.06193 4.14626 4.15487 4.19605 4.24328 4.42412 4.46247 4.54112 4.77650 4.85821 4.87640 5.00741 5.05717 5.07847 5.11306 5.19096 5.24174 5.27747 5.42666 5.67559 5.91512 6.27514 23.82076 23.84622 23.86327 23.90010 23.91221 23.91428 23.94137 35.39264 35.51668 35.68882 35.69233 49.91995 49.94122 50.03108 1-A. -3.1872 5.4956 -0.9141 6.4184 -98.7956 -84.4395 -82.2431 23.1597 0.4634 -0.5753 -10.3029 4.0532 6.2497 23.1597 0.4634 -0.5753 -27.9983 48.0012 2.0491 2.7866 19.2531 -15.4653 0.1071 -2.2623 -0.6731 7.7027 -3526.3386 -1058.0116 -264.1179 229.0976 5.4160 95.0331 -3.7415 2.4539 -2.0047 -772.8526 -583.1046 -216.6114 3.5288 3.2105 -10.1076 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09989999999993 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2.850261 1.366158 0.000000 2.341001 5.344419 4.817003 2.518790 4.431775 3.195682 4.417470 0.000000 2.395807 6.644732 5.739626 3.861288 5.912300 4.426121 5.587262 1.548252 0.000000 1.425967 6.135229 5.973906 3.068335 4.810049 4.240654 5.418320 1.531535 2.382471 0.000000 3.049040 4.934253 4.675470 1.464073 3.695521 2.725968 4.087540 1.537285 2.533474 2.543854 0.000000 1.434222 7.785517 7.135285 4.505995 6.647237 5.603401 6.839328 2.443021 1.552584 2.288140 3.319296 0.000000 4.959485 2.713741 3.417976 1.356994 1.345377 1.340129 2.345731 3.247624 4.666322 3.921204 2.491343 5.542567 0.000000 6.015996 3.937036 5.514159 2.819400 1.450962 3.746809 4.300753 5.101650 6.569723 5.136519 4.278472 7.015248 2.481459 0.000000 3.289515 4.639950 3.956001 2.773745 4.203598 2.641605 3.669147 1.090327 2.204851 2.191863 2.148399 3.330286 3.025281 5.115459 0.000000 3.157524 6.859330 5.711646 4.633519 6.476286 4.763853 5.751912 2.188402 1.091035 2.962481 3.398663 2.195247 5.224859 7.266960 2.377579 0.000000 3.136687 6.799944 5.766610 4.020863 6.142081 4.522890 5.685318 2.199766 1.092698 3.278940 2.567766 2.209694 4.840952 6.832554 2.816562 1.758211 0.000000 2.086868 6.437754 6.187478 3.939128 5.382752 4.720754 5.736483 2.179156 2.798513 1.100349 3.478681 2.690490 4.556852 5.786059 2.431880 2.991939 3.844864 0.000000 2.046444 5.850366 6.081140 2.702588 4.181685 4.179123 5.331954 2.219140 3.360406 1.091908 2.712398 3.227575 3.544189 4.281423 2.746308 4.005428 4.132186 1.776136 0.000000 2.744772 5.899385 5.727977 2.061249 4.368644 3.753858 5.116036 2.164614 2.730373 2.755943 1.092692 3.073061 3.323794 4.652064 3.052861 3.769195 2.634851 3.816588 2.886095 0.000000 3.936996 4.776772 4.193117 2.084526 3.999632 2.532171 3.794070 2.161304 2.787046 3.479259 1.090255 3.883978 2.712114 4.790466 2.474125 3.511278 2.455437 4.306835 3.761984 1.770441 0.000000 2.045331 8.471761 7.816580 4.960830 7.217957 6.228512 7.513552 3.226016 2.227655 3.177462 3.714627 1.091206 6.112350 7.493956 4.194638 2.952253 2.402653 3.722536 3.969725 3.182483 4.177466 0.000000 2.077790 8.451480 7.709277 5.421535 7.446197 6.343729 7.497510 3.169467 2.199318 2.810484 4.289774 1.097503 6.363140 7.841039 3.853963 2.339103 2.960693 2.789645 3.799068 4.145869 4.831900 1.775569 0.000000 3.830149 4.692104 5.361072 1.005102 2.485624 3.178939 4.363590 3.102415 4.402040 3.211603 2.124118 4.734395 2.034127 2.418755 3.523785 5.258785 4.619224 4.134081 2.568700 2.278845 2.906554 5.112909 5.656170 0.000000 6.716062 1.807136 3.675700 3.199738 1.016712 2.568183 2.476920 5.097524 6.563415 5.566232 4.468767 7.421492 1.981022 2.164842 4.682180 7.012052 6.786044 6.021805 4.998785 5.242261 4.623698 8.043692 8.172505 3.486710 0.000000 7.037729 4.113583 5.974114 3.875074 2.068554 4.477737 4.757391 6.113517 7.606800 6.112939 5.338703 8.065902 3.336896 1.088841 6.035598 8.258813 7.885215 6.678414 5.223595 5.738492 5.797808 8.568701 8.860414 3.505840 2.330908 0.000000 5.408634 4.583551 6.014112 2.875768 2.119535 4.138610 4.833039 4.831310 6.299685 4.552852 4.234213 6.546636 2.855653 1.096286 4.933123 6.999473 6.704780 5.142686 3.579368 4.523832 4.958676 7.067840 7.300288 2.270459 2.894969 1.764644 0.000000 6.088960 4.554846 5.975552 2.854596 2.118385 4.110747 4.798982 5.307987 6.660427 5.420423 4.228012 7.051448 2.835876 1.095769 5.490159 7.468177 6.781364 6.221025 4.606777 4.398254 4.676278 7.377376 7.968433 2.320234 2.884490 1.767010 1.785523 0.000000 C7H14N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09989999999993 AuxInfo=1/0/N:8;9;10;11;12;13;14;4;5;6;7;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5817,.8306,.4137;3.6243,-.7009,.487;2.651,-2.6001,.1011;.1093,.9689,-.6767;2.2463,1.4442,.0862;1.4492,-.8055,-.2459;2.6304,-1.3797,.1302;-1.7088,-.5532,.173;-2.9409,-1.3673,-.2921;-2.3642,.4958,1.0763;-1.0032,.0867,-1.0336;-4.1367,-.4058,-.0555;1.3228,.5286,-.2584;2.0601,2.8817,.0194;-.9866,-1.1692,.7094;-3.0483,-2.2793,.2971;-2.8542,-1.6666,-1.3394;-2.5658,.0787,2.0744;-1.7842,1.4126,1.2;-1.7159,.6959,-1.5949;-.6264,-.6962,-1.6922;-4.7072,-.1851,-.9592;-4.8238,-.8104,.6986;-.0753,1.9562,-.6392;3.1312,1.0339,.3731;2.9854,3.3599,.3368;1.2619,3.2217,.6895;1.839,3.2167,-1.0002; 1.1274121 0.3655788 0.2955808 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= 406 406 406 406 406 MxSgAt= 28 MxSgA2= 28. 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= 392 RedAO= T EigKep= 9.03D-06 NBF= 392 NBsUse= 392 1.00D-06 EigRej= -1.00D+00 NBFU= 392 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= 406 406 406 406 406 MxSgAt= 28 MxSgA2= 28. 1 -1.25394387e+00 2.16213152e+00 -3.59618650e-01 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 8 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008694411 -0.011094268 -0.002199243 0.018203282 -0.019240474 -0.014703687 0.010756347 0.029646377 0.005783384 -0.005644828 -0.005380321 0.001906312 0.005228257 -0.002099750 -0.003263302 -0.012550477 0.005439931 0.006860989 -0.008527660 -0.002926651 0.002876548 0.003153451 0.003140920 -0.001794783 0.001725609 0.005971785 0.003530101 0.009525764 -0.001638225 -0.009765837 -0.002342827 0.001766308 0.006545338 -0.005830941 0.009096784 0.009002620 -0.000737650 -0.002978303 -0.000769699 -0.001931637 -0.007577239 -0.001710889 0.000497795 -0.000444599 -0.000098092 -0.000339647 0.000784530 -0.000957348 0.000263018 -0.000437747 0.001005095 -0.001577816 0.000995137 -0.000161651 -0.000597831 -0.000733175 0.000887617 -0.001735021 -0.000120515 -0.000460859 0.000822039 0.000572754 0.000015321 -0.000176519 -0.001510571 0.000230973 -0.000956462 -0.000173434 -0.001725247 -0.000381868 -0.001445999 -0.000551688 0.002620638 0.000929537 -0.000790174 0.001524099 -0.001121178 -0.001020651 -0.001822565 0.000778921 -0.000940060 -0.000472139 -0.000200534 0.002268912 0.029646377 0.006182724 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -719.968437825476 -719.968438572997 -0.000000747521 -719.968438578036 -0.000000005040 -719.968438579689 -0.000000001652 -719.968438580989 -0.000000001300 -719.968438581154 -0.000000000165 -719.968438581127 0.000000000027 -719.968438581 7 7.172054824341e+02 -3.590675011314e+03 1.199463449773e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324283234 LenY= 11324117957 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 /usr/local/gaussian/gaussian16/g16/l716.exe) PT16274.800S Wed Sep 4 23:30:08 2024 Mulliken charges: 1 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 O O O N N N N C C C C C C C H H H H H H H H H H H H H H -0.153902 -0.070256 -0.025539 -0.295495 -0.422088 0.129548 -0.485640 0.234031 -0.290014 -0.423484 -0.375241 -0.253522 0.188657 -0.294048 0.184076 0.162072 0.152949 0.144359 0.148148 0.167356 0.193399 0.147484 0.138968 0.269179 0.333748 0.169682 0.159645 0.165928 -0.00000 -19.13710 -19.13473 -19.13299 -14.55720 -14.37160 -14.36750 -14.33699 -10.32000 -10.24317 -10.22595 -10.22526 -10.22489 -10.18931 -10.18383 -1.22517 -1.05013 -1.04454 -1.02811 -0.94223 -0.92833 -0.81450 -0.76522 -0.75192 -0.71538 -0.69870 -0.62315 -0.60821 -0.58570 -0.57835 -0.54832 -0.53551 -0.51890 -0.51267 -0.51029 -0.49878 -0.49193 -0.48290 -0.46504 -0.44404 -0.43353 -0.42836 -0.40642 -0.40225 -0.36746 -0.35915 -0.35200 -0.34167 -0.33308 -0.30509 -0.30325 -0.28248 -0.27102 -0.26916 -0.26834 -0.06372 -0.02491 -0.00088 0.00339 0.01081 0.01750 0.02609 0.02741 0.02820 0.03630 0.04073 0.05027 0.05389 0.05614 0.06745 0.07572 0.07865 0.08239 0.08837 0.09881 0.10244 0.10665 0.11052 0.11815 0.12199 0.12346 0.13024 0.13675 0.14138 0.14686 0.14831 0.15326 0.15753 0.16157 0.16801 0.17266 0.17402 0.17630 0.18187 0.18780 0.19225 0.19577 0.19986 0.20825 0.21146 0.21229 0.22000 0.22382 0.22965 0.23351 0.23858 0.24752 0.25163 0.25623 0.25837 0.26101 0.26708 0.26996 0.27738 0.28283 0.28636 0.29243 0.29637 0.30133 0.30789 0.30976 0.31059 0.32075 0.32552 0.32893 0.33557 0.33822 0.34197 0.34467 0.35648 0.36246 0.36652 0.37110 0.37755 0.38725 0.40322 0.41728 0.41969 0.43076 0.44334 0.45851 0.48488 0.49261 0.49861 0.50600 0.50958 0.51593 0.52432 0.53496 0.55505 0.56106 0.57483 0.58480 0.59144 0.59938 0.61935 0.62907 0.62981 0.63562 0.64632 0.65567 0.66314 0.67229 0.68015 0.69154 0.69708 0.70399 0.70707 0.71505 0.73022 0.73718 0.74894 0.75306 0.76693 0.77016 0.77665 0.81553 0.82969 0.84304 0.86030 0.87514 0.89623 0.89752 0.91660 0.93277 0.93861 0.95554 0.96938 0.97823 1.00461 1.01506 1.03919 1.05028 1.06859 1.07544 1.08095 1.10899 1.12110 1.13504 1.15721 1.16007 1.17948 1.18065 1.19154 1.20789 1.21864 1.22183 1.23794 1.25757 1.26412 1.27219 1.30085 1.31361 1.34703 1.36805 1.38741 1.39888 1.41093 1.43154 1.44497 1.46746 1.48280 1.49502 1.50337 1.51538 1.53212 1.54640 1.55185 1.56797 1.57686 1.58996 1.59786 1.61315 1.62130 1.63615 1.64347 1.66456 1.67175 1.67905 1.69044 1.70085 1.71205 1.72642 1.73225 1.73780 1.74463 1.74586 1.75618 1.77075 1.78140 1.78621 1.80112 1.82827 1.83400 1.85545 1.88639 1.88808 1.92739 1.93526 1.95045 1.97611 1.99092 2.02750 2.03538 2.05465 2.08250 2.09606 2.11010 2.11463 2.12892 2.15967 2.17851 2.19371 2.21746 2.24275 2.25360 2.27246 2.29001 2.30118 2.31255 2.32007 2.33168 2.36537 2.38512 2.40407 2.44405 2.46048 2.46786 2.47508 2.49086 2.49437 2.50479 2.51961 2.53115 2.55572 2.57865 2.59204 2.61486 2.63092 2.64815 2.65624 2.66354 2.68487 2.69652 2.71144 2.71554 2.72966 2.75918 2.76925 2.79803 2.81192 2.81780 2.82896 2.83501 2.84381 2.86441 2.87780 2.88538 2.90175 2.91482 2.91887 2.93857 2.97116 3.01040 3.02358 3.04735 3.06956 3.12442 3.13142 3.15655 3.16189 3.17952 3.20779 3.27517 3.31521 3.33765 3.36166 3.36411 3.40989 3.46237 3.52597 3.57060 3.60916 3.64703 3.67908 3.71374 3.76279 3.77241 3.78666 3.78821 3.82414 3.84619 3.89060 3.91298 3.93910 3.97033 4.00390 4.04443 4.12058 4.13413 4.17147 4.22833 4.40071 4.43945 4.51406 4.75307 4.83399 4.84770 4.99971 5.04825 5.06590 5.10845 5.16752 5.20098 5.24786 5.40756 5.63147 5.86291 6.23251 23.80801 23.82649 23.84019 23.88104 23.89684 23.90038 23.92327 35.34653 35.49600 35.65953 35.67065 49.90518 49.93345 50.00132 1-A. Mulliken charges: 1 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 O O O N N N N C C C C C C C H H H H H H H H H H H H H H -0.159134 -0.073766 -0.025470 -0.292583 -0.414096 0.115862 -0.460832 0.266566 -0.303648 -0.423980 -0.384188 -0.258285 0.155948 -0.289993 0.185657 0.164222 0.152398 0.147064 0.145125 0.172197 0.190913 0.150751 0.140901 0.265841 0.334585 0.170666 0.159649 0.167632 -0.00000 -1.19488915e+00 2.22290134e+00 -3.33805056e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0371 5.6501 -0.8484 6.4705 -98.6474 -84.5809 -82.5476 23.9769 0.2645 -0.4092 -10.0554 4.0111 6.0444 23.9769 0.2645 -0.4092 -24.5167 49.8411 2.1273 2.6672 18.7276 -15.5574 -0.8060 -2.2617 -0.4468 7.9989 -3587.0296 -1083.3131 -265.7965 246.6295 8.9581 98.6035 -3.8383 2.3599 -1.8219 -787.1139 -593.5822 -221.4654 5.9408 2.2277 -9.2062 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -719.9684386 6.17E-9 8.78E-6 -15.6958683,10.638001,5.0578673,-12.7087144,-0.887629,2.3536197 C01 [X(C7H14N4O3)] -1.6987085 -1.8923614 0.1176167 -0.000001764 0.000028208 0.000001501 -0.000005990 -0.000002630 0.000003770 0.000003334 0.000018403 0.000000262 -0.000001897 -0.000007546 0.000011024 0.000007338 0.000007959 0.000017175 0.000023481 -0.000002629 0.000001850 -0.000026386 -0.000028090 0.000007853 0.000006939 0.000012406 0.000013995 0.000014404 -0.000003125 -0.000007438 -0.000004458 -0.000015370 -0.000010550 -0.000005074 0.000007273 -0.000006287 -0.000010157 -0.000021357 -0.000001937 0.000005293 0.000004118 -0.000015356 -0.000008098 -0.000005489 -0.000006658 -0.000001528 0.000004690 -0.000000376 -0.000002002 -0.000002397 -0.000001414 -0.000005397 -0.000002746 -0.000000001 -0.000000539 -0.000005466 0.000005244 0.000003666 0.000001943 -0.000002097 -0.000002159 0.000003768 0.000001224 -0.000000994 -0.000007677 -0.000003384 0.000002869 0.000004064 -0.000000433 0.000004938 0.000001636 -0.000001087 0.000001051 0.000003638 -0.000000284 -0.000001557 0.000002255 -0.000006384 -0.000000314 0.000000368 0.000004785 0.000004259 0.000001394 -0.000001200 0.000000744 0.000002401 -0.000003797 188.09989999999993 AuxInfo=1/0/N:8;9;10;11;12;13;14;4;5;6;7;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7612,.1355,-.0453;3.549,-.1192,-.9247;3.154,1.8365,-.0747;-.1473,-1.1025,.4424;1.7018,-1.9078,-.7011;1.5627,.3495,.131;2.8098,.6893,-.3115;-1.5757,.9514,.1499;-2.4969,1.923,.9274;-2.571,.2984,-.8136;-.9467,-.0726,1.1086;-3.9212,1.3451,.7086;1.0912,-.8889,-.0693;1.1511,-3.241,-.8575;-.774,1.4735,-.3731;-2.4185,2.9353,.5279;-2.2302,1.9709,1.986;-2.7544,.9476,-1.6829;-2.2684,-.6849,-1.1794;-1.7348,-.5957,1.6555;-.313,.4448,1.8293;-4.4364,1.0864,1.635;-4.5492,2.0485,.147;-.5882,-1.9876,.2622;2.6302,-1.671,-1.0411;1.8812,-3.8509,-1.3873;.2287,-3.2351,-1.4499;.9525,-3.7157,.11; Gaussian 16 GINC-VELLON ALCAMI Optimization CONF4 gas EM64L-G16RevC.01 78 C1[X(C7H14N4O3)] 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 0 0 0 0 0 0 0 0 0 0 0 0 188.09989999999993 AuxInfo=1/0/N:8;9;10;11;12;13;14;4;5;6;7;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7612,.1355,-.0453;3.549,-.1192,-.9247;3.154,1.8365,-.0747;-.1473,-1.1025,.4424;1.7018,-1.9078,-.7011;1.5627,.3495,.131;2.8098,.6893,-.3115;-1.5757,.9514,.1499;-2.4969,1.923,.9274;-2.571,.2984,-.8136;-.9467,-.0726,1.1086;-3.9212,1.3451,.7086;1.0912,-.8889,-.0693;1.1511,-3.241,-.8575;-.774,1.4735,-.3731;-2.4185,2.9353,.5279;-2.2302,1.9709,1.986;-2.7544,.9476,-1.6829;-2.2684,-.6849,-1.1794;-1.7348,-.5957,1.6555;-.313,.4448,1.8293;-4.4364,1.0864,1.635;-4.5492,2.0485,.147;-.5882,-1.9876,.2622;2.6302,-1.671,-1.0411;1.8812,-3.8509,-1.3873;.2287,-3.2351,-1.4499;.9525,-3.7157,.11; Optimization CONF4 gas Redundant internal coordinates found in file. (old form). 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 4 4 4 5 5 5 6 6 8 8 8 8 9 9 9 10 10 11 11 12 12 14 14 14 10 12 7 7 11 13 24 13 14 25 7 13 9 10 11 15 12 16 17 18 19 20 21 22 23 26 27 28 1.426 1.4342 1.2553 1.221 1.4641 1.357 1.0051 1.3454 1.451 1.0167 1.3662 1.3401 1.5483 1.5315 1.5373 1.0903 1.5526 1.091 1.0927 1.1003 1.0919 1.0927 1.0903 1.0912 1.0975 1.0888 1.0963 1.0958 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 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 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 10 11 11 13 13 13 14 7 2 2 3 9 9 9 10 10 11 8 8 8 12 12 16 1 1 1 8 8 18 4 4 4 8 8 20 1 1 1 9 9 22 4 4 5 5 5 5 26 26 27 1 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 12 13 24 24 14 25 25 13 3 6 6 10 11 15 11 15 15 12 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 5 6 6 26 27 28 27 28 28 106.2591 123.9984 117.4819 118.1278 125.0531 113.2682 121.6357 120.1681 122.2672 122.381 115.351 101.3521 110.3857 112.1964 111.979 112.3476 108.4976 103.9716 110.8357 111.6424 111.075 112.1312 107.2476 104.6042 110.7317 107.9999 110.7179 114.4951 108.2277 114.0929 106.5474 108.5021 109.6247 109.5072 108.3938 106.6009 107.3931 109.5935 113.6862 111.0122 108.4343 118.1649 114.2188 127.616 108.222 111.8746 111.8129 107.718 107.966 109.0844 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|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 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 12 12 12 10 10 10 6 13 13 13 24 24 24 11 11 24 24 14 14 25 25 13 13 13 25 25 25 13 13 7 7 10 10 10 11 11 11 15 15 15 9 9 9 11 11 11 15 15 15 9 9 9 10 10 10 15 15 15 8 8 8 16 16 16 17 17 17 1 1 1 1 1 1 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 12 12 12 7 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 7 7 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 18 19 9 22 23 2 8 20 21 8 20 21 5 6 5 6 4 6 4 6 26 27 28 26 27 28 2 3 4 5 12 16 17 12 16 17 12 16 17 1 18 19 1 18 19 1 18 19 4 20 21 4 20 21 4 20 21 1 22 23 1 22 23 1 22 23 42.1805 -77.128 164.5359 -28.0078 -150.1942 92.2095 179.6806 75.0824 -163.8088 -47.2865 -97.5808 23.528 140.0504 -177.6185 2.5666 -4.9994 175.1858 -1.421 178.3658 -179.0608 0.726 -178.5936 62.8887 -59.8075 -1.1404 -119.6581 117.6457 0.7722 -179.5476 178.7368 -1.0571 20.5105 -98.907 141.6001 -98.2957 142.2868 22.7939 140.5612 21.1437 -98.3492 -38.2452 81.0726 -156.2558 79.4109 -161.2713 -38.5996 -158.1887 -38.8709 83.8008 175.1258 55.7408 -63.0573 63.0131 -56.3719 -175.1701 -61.555 179.06 60.2619 3.1561 121.2817 -116.1432 122.4105 -119.4639 3.1112 -117.6057 0.5199 123.095 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|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. 0.00020 0.00097 0.00119 0.00310 0.00335 0.00404 0.00573 0.00626 0.01315 0.01382 0.02399 0.03013 0.03783 0.04023 0.04241 0.04398 0.04516 0.04687 0.05032 0.05183 0.05513 0.05703 0.06029 0.06233 0.06278 0.06626 0.07932 0.08504 0.08545 0.09340 0.09644 0.09818 0.10587 0.11466 0.11624 0.12360 0.12894 0.13888 0.17017 0.17702 0.19011 0.19934 0.20280 0.21183 0.21955 0.23071 0.24000 0.24565 0.26523 0.27391 0.28256 0.28680 0.29840 0.30931 0.31156 0.32185 0.32260 0.32570 0.32727 0.33025 0.33394 0.33797 0.33950 0.34125 0.34240 0.34566 0.34852 0.35941 0.37111 0.38021 0.42497 0.44134 0.47873 0.50847 0.53710 0.60118 0.73755 1.24104 Angle between quadratic step and forces= 75.17 degrees. 1 2 0.00084698 0.00000058 0.00000033 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.69469 2.71029 2.37223 2.30732 2.76670 2.56435 1.89937 2.54239 2.74192 1.92131 2.58166 2.53248 2.92577 2.89418 2.90505 2.06042 2.93396 2.06176 2.06490 2.07936 2.06341 2.06489 2.06028 2.06208 2.07398 2.05761 2.07168 2.07070 1.85457 2.16418 2.05045 2.06172 2.18259 1.97690 2.12294 2.09733 2.13396 2.13595 2.01325 1.76893 1.92659 1.95820 1.95440 1.96083 1.89364 1.81465 1.93445 1.94853 1.93862 1.95706 1.87182 1.82569 1.93263 1.88495 1.93239 1.99832 1.88893 1.99130 1.85960 1.89372 1.91331 1.91126 1.89183 1.86054 1.87436 1.91277 1.98420 1.93753 1.89254 2.06237 1.99349 2.22732 1.88883 1.95258 1.95150 1.88003 1.88436 1.90388 0.73619 -1.34614 2.87169 -0.48883 -2.62138 1.60936 3.13602 1.31043 -2.85900 -0.82531 -1.70311 0.41064 2.44434 -3.10003 0.04480 -0.08726 3.05757 -0.02480 3.11307 -3.12520 0.01267 -3.11705 1.09762 -1.04384 -0.01990 -2.08843 2.05331 0.01348 -3.13370 3.11955 -0.01845 0.35798 -1.72625 2.47139 -1.71558 2.48337 0.39783 2.45326 0.36903 -1.71652 -0.66750 1.41498 -2.72718 1.38598 -2.81472 -0.67369 -2.76091 -0.67843 1.46260 3.05652 0.97286 -1.10056 1.09979 -0.98388 -3.05729 -1.07434 3.12519 1.05177 0.05508 2.11676 -2.02708 2.13647 -2.08504 0.05430 -2.05261 0.00907 2.14841 0.00000 -0.00001 -0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00002 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 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -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 0.00001 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 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -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 0.00000 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 -0.00001 -0.00009 0.00001 0.00004 0.00002 0.00002 -0.00001 -0.00004 0.00001 0.00001 -0.00012 -0.00000 -0.00005 0.00008 -0.00002 0.00000 0.00002 -0.00001 -0.00000 -0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00006 -0.00006 0.00000 -0.00001 0.00003 0.00001 0.00004 0.00000 -0.00002 0.00000 0.00002 0.00004 0.00002 -0.00004 -0.00004 -0.00001 0.00004 0.00003 0.00002 0.00001 -0.00002 -0.00007 0.00003 0.00002 -0.00003 0.00003 0.00002 -0.00002 -0.00001 -0.00001 0.00003 -0.00004 -0.00001 0.00005 -0.00003 0.00000 0.00005 0.00002 -0.00003 -0.00005 0.00002 0.00004 -0.00002 -0.00002 -0.00000 0.00003 -0.00005 0.00009 -0.00010 0.00003 -0.00013 -0.00015 -0.00013 -0.00002 -0.00001 -0.00007 0.00002 -0.00040 -0.00041 -0.00044 0.00024 0.00024 0.00021 0.00066 0.00080 0.00001 0.00015 0.00158 0.00142 -0.00054 -0.00070 -0.00001 -0.00014 -0.00017 0.00228 0.00215 0.00212 -0.00093 -0.00091 0.00069 0.00084 -0.00021 -0.00022 -0.00027 -0.00019 -0.00020 -0.00025 -0.00023 -0.00023 -0.00028 0.00023 0.00021 0.00019 0.00025 0.00023 0.00022 0.00027 0.00025 0.00023 0.00006 0.00003 0.00004 0.00003 0.00000 0.00001 0.00004 0.00002 0.00003 0.00014 0.00019 0.00015 0.00017 0.00022 0.00018 0.00015 0.00020 0.00015 -0.00001 -0.00009 0.00001 0.00004 0.00002 0.00002 -0.00001 -0.00004 0.00001 0.00001 -0.00012 -0.00000 -0.00005 0.00008 -0.00002 0.00000 0.00002 -0.00001 -0.00000 -0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00006 -0.00006 0.00000 -0.00001 0.00003 0.00001 0.00004 0.00000 -0.00002 0.00000 0.00002 0.00004 0.00002 -0.00004 -0.00004 -0.00001 0.00004 0.00003 0.00002 0.00001 -0.00002 -0.00007 0.00003 0.00002 -0.00003 0.00003 0.00002 -0.00002 -0.00001 -0.00001 0.00003 -0.00004 -0.00001 0.00005 -0.00003 0.00000 0.00005 0.00002 -0.00003 -0.00005 0.00002 0.00004 -0.00002 -0.00002 -0.00000 0.00003 -0.00005 0.00009 -0.00010 0.00003 -0.00013 -0.00015 -0.00013 -0.00002 -0.00001 -0.00007 0.00002 -0.00040 -0.00041 -0.00044 0.00024 0.00024 0.00021 0.00066 0.00080 0.00001 0.00015 0.00158 0.00142 -0.00054 -0.00070 -0.00001 -0.00014 -0.00017 0.00228 0.00215 0.00212 -0.00093 -0.00091 0.00069 0.00084 -0.00021 -0.00022 -0.00027 -0.00019 -0.00020 -0.00025 -0.00023 -0.00023 -0.00028 0.00023 0.00021 0.00019 0.00025 0.00023 0.00022 0.00027 0.00025 0.00023 0.00006 0.00003 0.00004 0.00003 0.00000 0.00001 0.00004 0.00002 0.00003 0.00014 0.00019 0.00015 0.00017 0.00022 0.00018 0.00015 0.00020 0.00015 2.69468 2.71020 2.37224 2.30737 2.76671 2.56437 1.89936 2.54236 2.74193 1.92132 2.58155 2.53247 2.92572 2.89426 2.90503 2.06042 2.93397 2.06175 2.06490 2.07933 2.06341 2.06489 2.06026 2.06207 2.07398 2.05760 2.07168 2.07068 1.85463 2.16412 2.05045 2.06171 2.18262 1.97691 2.12298 2.09733 2.13394 2.13596 2.01327 1.76896 1.92661 1.95815 1.95436 1.96082 1.89368 1.81468 1.93447 1.94853 1.93860 1.95699 1.87185 1.82571 1.93260 1.88498 1.93241 1.99830 1.88892 1.99129 1.85963 1.89368 1.91330 1.91131 1.89180 1.86054 1.87442 1.91279 1.98417 1.93747 1.89255 2.06241 1.99348 2.22730 1.88883 1.95261 1.95145 1.88013 1.88426 1.90391 0.73606 -1.34629 2.87156 -0.48885 -2.62140 1.60929 3.13604 1.31003 -2.85941 -0.82574 -1.70286 0.41088 2.44455 -3.09937 0.04560 -0.08725 3.05772 -0.02322 3.11449 -3.12574 0.01197 -3.11706 1.09747 -1.04400 -0.01763 -2.08628 2.05543 0.01255 -3.13461 3.12023 -0.01761 0.35776 -1.72647 2.47112 -1.71577 2.48318 0.39758 2.45303 0.36880 -1.71680 -0.66727 1.41520 -2.72698 1.38624 -2.81448 -0.67347 -2.76065 -0.67818 1.46283 3.05658 0.97290 -1.10051 1.09981 -0.98387 -3.05728 -1.07429 3.12521 1.05180 0.05522 2.11695 -2.02694 2.13664 -2.08481 0.05448 -2.05246 0.00927 2.14857 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.003183 0.000847 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.276567e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 406 A 392 A 392 616 406 54 54 954.0627896173 28 28 28 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=131 Grimme-D3 -0.0251490924 0.000000 7.367291 0.000000 7.121378 2.168689 0.000000 3.851140 4.061767 4.450106 0.000000 5.869365 2.580938 4.064608 2.318392 0.000000 5.331187 2.297640 2.187598 2.264816 2.409759 0.000000 6.599674 1.255331 1.220983 3.538779 2.850261 1.366158 0.000000 2.341001 5.344419 4.817003 2.518790 4.431775 3.195682 4.417470 0.000000 2.395807 6.644732 5.739626 3.861288 5.912300 4.426121 5.587262 1.548252 0.000000 1.425967 6.135229 5.973906 3.068335 4.810049 4.240654 5.418320 1.531535 2.382471 0.000000 3.049040 4.934253 4.675470 1.464073 3.695521 2.725968 4.087540 1.537285 2.533474 2.543854 0.000000 1.434222 7.785517 7.135285 4.505995 6.647237 5.603401 6.839328 2.443021 1.552584 2.288140 3.319296 0.000000 4.959485 2.713741 3.417976 1.356994 1.345377 1.340129 2.345731 3.247624 4.666322 3.921204 2.491343 5.542567 0.000000 6.015996 3.937036 5.514159 2.819400 1.450962 3.746809 4.300753 5.101650 6.569723 5.136519 4.278472 7.015248 2.481459 0.000000 3.289515 4.639950 3.956001 2.773745 4.203598 2.641605 3.669147 1.090327 2.204851 2.191863 2.148399 3.330286 3.025281 5.115459 0.000000 3.157524 6.859330 5.711646 4.633519 6.476286 4.763853 5.751912 2.188402 1.091035 2.962481 3.398663 2.195247 5.224859 7.266960 2.377579 0.000000 3.136687 6.799944 5.766610 4.020863 6.142081 4.522890 5.685318 2.199766 1.092698 3.278940 2.567766 2.209694 4.840952 6.832554 2.816562 1.758211 0.000000 2.086868 6.437754 6.187478 3.939128 5.382752 4.720754 5.736483 2.179156 2.798513 1.100349 3.478681 2.690490 4.556852 5.786059 2.431880 2.991939 3.844864 0.000000 2.046444 5.850366 6.081140 2.702588 4.181685 4.179123 5.331954 2.219140 3.360406 1.091908 2.712398 3.227575 3.544189 4.281423 2.746308 4.005428 4.132186 1.776136 0.000000 2.744772 5.899385 5.727977 2.061249 4.368644 3.753858 5.116036 2.164614 2.730373 2.755943 1.092692 3.073061 3.323794 4.652064 3.052861 3.769195 2.634851 3.816588 2.886095 0.000000 3.936996 4.776772 4.193117 2.084526 3.999632 2.532171 3.794070 2.161304 2.787046 3.479259 1.090255 3.883978 2.712114 4.790466 2.474125 3.511278 2.455437 4.306835 3.761984 1.770441 0.000000 2.045331 8.471761 7.816580 4.960830 7.217957 6.228512 7.513552 3.226016 2.227655 3.177462 3.714627 1.091206 6.112350 7.493956 4.194638 2.952253 2.402653 3.722536 3.969725 3.182483 4.177466 0.000000 2.077790 8.451480 7.709277 5.421535 7.446197 6.343729 7.497510 3.169467 2.199318 2.810484 4.289774 1.097503 6.363140 7.841039 3.853963 2.339103 2.960693 2.789645 3.799068 4.145869 4.831900 1.775569 0.000000 3.830149 4.692104 5.361072 1.005102 2.485624 3.178939 4.363590 3.102415 4.402040 3.211603 2.124118 4.734395 2.034127 2.418755 3.523785 5.258785 4.619224 4.134081 2.568700 2.278845 2.906554 5.112909 5.656170 0.000000 6.716062 1.807136 3.675700 3.199738 1.016712 2.568183 2.476920 5.097524 6.563415 5.566232 4.468767 7.421492 1.981022 2.164842 4.682180 7.012052 6.786044 6.021805 4.998785 5.242261 4.623698 8.043692 8.172505 3.486710 0.000000 7.037729 4.113583 5.974114 3.875074 2.068554 4.477737 4.757391 6.113517 7.606800 6.112939 5.338703 8.065902 3.336896 1.088841 6.035598 8.258813 7.885215 6.678414 5.223595 5.738492 5.797808 8.568701 8.860414 3.505840 2.330908 0.000000 5.408634 4.583551 6.014112 2.875768 2.119535 4.138610 4.833039 4.831310 6.299685 4.552852 4.234213 6.546636 2.855653 1.096286 4.933123 6.999473 6.704780 5.142686 3.579368 4.523832 4.958676 7.067840 7.300288 2.270459 2.894969 1.764644 0.000000 6.088960 4.554846 5.975552 2.854596 2.118385 4.110747 4.798982 5.307987 6.660427 5.420423 4.228012 7.051448 2.835876 1.095769 5.490159 7.468177 6.781364 6.221025 4.606777 4.398254 4.676278 7.377376 7.968433 2.320234 2.884490 1.767010 1.785523 0.000000 C7H14N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09989999999993 AuxInfo=1/0/N:8;9;10;11;12;13;14;4;5;6;7;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5817,.8306,.4137;3.6243,-.7009,.487;2.651,-2.6001,.1011;.1093,.9689,-.6767;2.2463,1.4442,.0862;1.4492,-.8055,-.2459;2.6304,-1.3797,.1302;-1.7088,-.5532,.173;-2.9409,-1.3673,-.2921;-2.3642,.4958,1.0763;-1.0032,.0867,-1.0336;-4.1367,-.4058,-.0555;1.3228,.5286,-.2584;2.0601,2.8817,.0194;-.9866,-1.1692,.7094;-3.0483,-2.2793,.2971;-2.8542,-1.6666,-1.3394;-2.5658,.0787,2.0744;-1.7842,1.4126,1.2;-1.7159,.6959,-1.5949;-.6264,-.6962,-1.6922;-4.7072,-.1851,-.9592;-4.8238,-.8104,.6986;-.0753,1.9562,-.6392;3.1312,1.0339,.3731;2.9854,3.3599,.3368;1.2619,3.2217,.6895;1.839,3.2167,-1.0002; 1.1274121 0.3655788 0.2955808 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= 392 RedAO= T EigKep= 9.03D-06 NBF= 392 NBsUse= 392 1.00D-06 EigRej= -1.00D+00 NBFU= 392 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= 406 406 406 406 406 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -719.968438581143 -719.968438581 1 7.172054810148e+02 -3.590675003247e+03 1.199463443126e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324283234 LenY= 11324117957 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8674 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3000419588. 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= 77028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.10D-14 1.15D-09 XBig12= 1.48D+02 6.47D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.10D-14 1.15D-09 XBig12= 5.28D+01 1.93D+00. 84 vectors produced by pass 2 Test12= 2.10D-14 1.15D-09 XBig12= 7.08D-01 7.90D-02. 84 vectors produced by pass 3 Test12= 2.10D-14 1.15D-09 XBig12= 3.24D-03 4.88D-03. 84 vectors produced by pass 4 Test12= 2.10D-14 1.15D-09 XBig12= 6.78D-06 2.84D-04. 73 vectors produced by pass 5 Test12= 2.10D-14 1.15D-09 XBig12= 9.05D-09 8.75D-06. 19 vectors produced by pass 6 Test12= 2.10D-14 1.15D-09 XBig12= 1.22D-11 5.17D-07. 3 vectors produced by pass 7 Test12= 2.10D-14 1.15D-09 XBig12= 1.77D-14 2.49D-08. InvSVY: IOpt=1 It= 1 EMax= 7.07D-15 Solved reduced A of dimension 515 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.250 -0.873 144.785 9.794 0.854 95.483 196.325 -2.760 225.438 20.279 1.585 143.163 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8053.300S Wed Sep 4 23:47:06 2024 -19.13710 -19.13473 -19.13299 -14.55720 -14.37160 -14.36750 -14.33699 -10.32000 -10.24317 -10.22595 -10.22526 -10.22489 -10.18931 -10.18383 -1.22517 -1.05013 -1.04454 -1.02811 -0.94223 -0.92833 -0.81450 -0.76522 -0.75192 -0.71538 -0.69870 -0.62315 -0.60821 -0.58570 -0.57835 -0.54832 -0.53551 -0.51890 -0.51267 -0.51029 -0.49878 -0.49193 -0.48290 -0.46504 -0.44404 -0.43353 -0.42836 -0.40642 -0.40225 -0.36746 -0.35915 -0.35200 -0.34167 -0.33308 -0.30509 -0.30325 -0.28248 -0.27102 -0.26916 -0.26834 -0.06372 -0.02491 -0.00088 0.00339 0.01081 0.01750 0.02609 0.02741 0.02820 0.03630 0.04073 0.05027 0.05389 0.05614 0.06745 0.07572 0.07865 0.08239 0.08837 0.09881 0.10244 0.10665 0.11052 0.11815 0.12199 0.12346 0.13024 0.13675 0.14138 0.14686 0.14831 0.15326 0.15753 0.16157 0.16801 0.17266 0.17402 0.17630 0.18187 0.18780 0.19225 0.19577 0.19986 0.20825 0.21146 0.21229 0.22000 0.22382 0.22965 0.23351 0.23858 0.24752 0.25163 0.25623 0.25837 0.26101 0.26708 0.26996 0.27738 0.28283 0.28636 0.29243 0.29637 0.30133 0.30789 0.30975 0.31059 0.32075 0.32552 0.32893 0.33557 0.33822 0.34197 0.34467 0.35648 0.36246 0.36652 0.37110 0.37755 0.38725 0.40322 0.41728 0.41969 0.43076 0.44334 0.45851 0.48488 0.49261 0.49861 0.50600 0.50958 0.51593 0.52432 0.53496 0.55505 0.56106 0.57483 0.58480 0.59144 0.59938 0.61935 0.62907 0.62981 0.63562 0.64632 0.65567 0.66314 0.67229 0.68015 0.69154 0.69708 0.70399 0.70707 0.71505 0.73022 0.73718 0.74894 0.75306 0.76693 0.77016 0.77665 0.81553 0.82969 0.84304 0.86030 0.87514 0.89623 0.89752 0.91660 0.93277 0.93861 0.95554 0.96938 0.97823 1.00461 1.01506 1.03919 1.05028 1.06859 1.07544 1.08095 1.10899 1.12110 1.13504 1.15721 1.16007 1.17948 1.18065 1.19154 1.20789 1.21864 1.22183 1.23794 1.25757 1.26412 1.27219 1.30085 1.31361 1.34703 1.36805 1.38741 1.39888 1.41093 1.43154 1.44497 1.46746 1.48280 1.49502 1.50337 1.51538 1.53212 1.54640 1.55185 1.56797 1.57686 1.58996 1.59786 1.61315 1.62130 1.63615 1.64347 1.66456 1.67175 1.67905 1.69044 1.70085 1.71205 1.72642 1.73225 1.73780 1.74463 1.74586 1.75618 1.77075 1.78140 1.78621 1.80112 1.82827 1.83400 1.85545 1.88639 1.88808 1.92739 1.93526 1.95045 1.97611 1.99092 2.02750 2.03538 2.05465 2.08250 2.09606 2.11010 2.11463 2.12892 2.15967 2.17851 2.19371 2.21746 2.24275 2.25360 2.27246 2.29001 2.30118 2.31255 2.32007 2.33168 2.36537 2.38512 2.40407 2.44405 2.46048 2.46786 2.47508 2.49086 2.49437 2.50479 2.51961 2.53115 2.55572 2.57865 2.59204 2.61486 2.63092 2.64815 2.65624 2.66354 2.68487 2.69652 2.71144 2.71554 2.72966 2.75918 2.76925 2.79803 2.81192 2.81780 2.82896 2.83501 2.84381 2.86441 2.87780 2.88538 2.90175 2.91482 2.91887 2.93857 2.97116 3.01040 3.02358 3.04735 3.06956 3.12442 3.13142 3.15655 3.16189 3.17952 3.20779 3.27517 3.31521 3.33765 3.36166 3.36411 3.40989 3.46237 3.52597 3.57060 3.60916 3.64703 3.67908 3.71374 3.76279 3.77241 3.78666 3.78821 3.82414 3.84619 3.89060 3.91298 3.93910 3.97033 4.00390 4.04443 4.12058 4.13413 4.17147 4.22833 4.40071 4.43945 4.51406 4.75307 4.83399 4.84770 4.99971 5.04825 5.06590 5.10845 5.16752 5.20098 5.24786 5.40756 5.63147 5.86291 6.23251 23.80801 23.82649 23.84019 23.88104 23.89684 23.90038 23.92327 35.34653 35.49600 35.65953 35.67065 49.90518 49.93345 50.00132 1-A. Mulliken charges: 1 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 O O O N N N N C C C C C C C H H H H H H H H H H H H H H -0.159134 -0.073766 -0.025470 -0.292583 -0.414096 0.115862 -0.460833 0.266565 -0.303648 -0.423981 -0.384188 -0.258285 0.155948 -0.289993 0.185657 0.164222 0.152398 0.147064 0.145125 0.172197 0.190913 0.150751 0.140901 0.265841 0.334585 0.170666 0.159649 0.167632 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O N N N N C C C C C C C -0.159134 -0.073766 -0.025470 -0.026742 -0.079511 0.115862 -0.460833 0.452222 0.012972 -0.131792 -0.021078 0.033367 0.155948 0.207954 0.00000 -1.19488912e+00 2.22290148e+00 -3.33804040e-01 1.53249724e+02 -8.72816761e-01 1.44785049e+02 9.79358264e+00 8.54368784e-01 9.54830849e+01 -3.4454 -0.0008 -0.0007 -0.0005 2.7333 5.4093 31.7438 35.4039 37.1757 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.7281 35.4033 37.1737 47.4019 65.3537 101.7962 156.9304 183.5398 197.8965 217.2660 239.6066 277.7658 309.6352 362.2110 400.8017 446.1717 451.3231 576.2080 656.5818 681.7698 699.0626 722.8504 736.5512 782.3899 789.2485 802.8156 853.5041 878.7066 920.2031 923.3226 939.2009 986.1069 1004.4727 1053.0615 1062.2728 1079.1371 1114.9980 1145.7355 1153.7023 1166.0850 1193.8355 1223.3751 1240.3609 1256.2437 1258.2181 1268.8710 1306.0343 1317.8859 1346.3044 1374.9233 1385.5838 1389.4139 1399.9686 1415.5312 1475.1625 1483.7197 1496.7352 1501.7739 1514.7867 1521.2763 1523.3119 1530.1451 1612.7973 1642.7483 2972.2865 2996.4418 3000.3016 3048.6186 3050.6881 3058.9722 3078.0024 3081.7059 3093.5301 3102.5095 3115.3383 3131.1584 3473.9285 3669.9349 3.1517 6.7845 4.4670 3.6125 3.5748 3.9816 4.4173 1.1311 5.2252 3.1097 3.3895 3.2479 3.7341 1.1509 2.5936 6.3088 2.5897 4.7883 1.0919 4.5718 4.0364 6.4057 4.2550 13.2890 10.2593 1.4474 2.4580 4.9486 2.8801 3.1124 2.4170 1.9981 2.3587 4.1476 2.2449 2.6932 2.4407 1.2761 1.9134 3.3635 1.9800 1.1637 1.3079 1.4187 5.3634 1.1856 1.3388 1.3166 1.2436 1.5830 1.9598 1.3725 1.4507 1.4924 1.2335 1.1460 1.0392 1.0876 1.1141 1.0713 2.7035 1.2381 3.3402 2.7902 1.0720 1.0712 1.0393 1.1045 1.0633 1.0621 1.0937 1.0927 1.0935 1.0980 1.1037 1.0965 1.0791 1.0773 0.0019 0.0050 0.0036 0.0048 0.0090 0.0243 0.0641 0.0224 0.1206 0.0865 0.1147 0.1476 0.2109 0.0890 0.2455 0.7400 0.3108 0.9367 0.2773 1.2520 1.1622 1.9720 1.3601 4.7928 3.7653 0.5496 1.0550 2.2512 1.4369 1.5633 1.2561 1.1448 1.4022 2.7099 1.4925 1.8479 1.7878 0.9870 1.5005 2.6947 1.6627 1.0262 1.1855 1.3192 5.0027 1.1246 1.3455 1.3472 1.3280 1.7632 2.2168 1.5611 1.6752 1.7619 1.5815 1.4864 1.3716 1.4453 1.5062 1.4608 3.6962 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1 1 1 1 1 1 1 15.99491 15.99491 15.99491 14.00307 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 202.10659 1600.78214 4936.66824 6105.74574 0.99924 0.03894 9.3E-4 -0.03895 0.99923 0.00463 -7.5E-4 -0.00467 0.99999 asymmetric 1 0.05411 0.01755 0.01419 1.12741 0.36558 0.29558 609152.9 45.65 50.94 53.48 68.20 94.03 146.46 225.79 264.07 284.73 312.60 344.74 399.64 445.50 521.14 576.66 641.94 649.35 829.03 944.67 980.91 1005.80 1040.02 1059.73 1125.68 1135.55 1155.07 1228.00 1264.26 1323.97 1328.46 1351.30 1418.79 1445.21 1515.12 1528.37 1552.64 1604.23 1648.46 1659.92 1677.74 1717.66 1760.16 1784.60 1807.45 1810.30 1825.62 1879.09 1896.14 1937.03 1978.21 1993.55 1999.06 2014.24 2036.63 2122.43 2134.74 2153.47 2160.72 2179.44 2188.78 2191.71 2201.54 2320.46 2363.55 4276.46 4311.21 4316.76 4386.28 4389.26 4401.18 4428.56 4433.89 4450.90 4463.82 4482.28 4505.04 4998.21 5280.22 0.232014 0.246380 0.247324 0.187842 -719.736424 -719.722058 -719.721114 -719.780596 154.606 51.237 125.191 0.000 0.000 0.000 0.889 2.981 41.815 0.889 2.981 32.245 152.828 45.275 51.130 1 0.594 1.983 5.718 2 0.594 1.982 5.501 3 0.594 1.982 5.404 4 0.595 1.979 4.923 5 0.597 1.971 4.289 6 0.604 1.948 3.420 7 0.621 1.895 2.586 8 0.631 1.862 2.292 9 0.637 1.843 2.153 10 0.646 1.815 1.982 11 0.657 1.780 1.806 12 0.679 1.715 1.547 13 0.699 1.655 1.364 14 0.736 1.550 1.113 15 0.767 1.468 0.960 16 0.805 1.369 0.807 17 0.810 1.358 0.792 18 0.933 1.083 0.492 0.396907e-86 -86.401312 -198.946372 0.207811e+21 20.317669 46.783161 0.740024e+06 5.869246 13.514438 0.100000e+01 0.000000 0.000000 0.112934e+09 8.052825 18.542314 0.248655e+07 6.395598 14.726409 Optimization CONF4 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0371 5.6501 -0.8484 6.4705 -98.6474 -84.5809 -82.5476 23.9769 0.2645 -0.4092 -10.0554 4.0111 6.0443 23.9769 0.2645 -0.4092 -24.5167 49.8411 2.1273 2.6672 18.7276 -15.5574 -0.8060 -2.2617 -0.4468 7.9989 -3587.0294 -1083.3131 -265.7965 246.6295 8.9581 98.6035 -3.8383 2.3599 -1.8219 -787.1139 -593.5822 -221.4654 5.9408 2.2277 -9.2062 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -719.9684386 3.586E-9 8.778E-6 0.2320141 0.2463802 -719.7220584 -719.7211142 -719.7805964 -15.6958664,10.6380005,5.0578659,-12.7087155,-0.8876304,2.3536211 C01 [X(C7H14N4O3)] -1.6987087 -1.8923614 0.1176157 -0.8538567 0.0131113 0.1781789 0.0985745 -0.6254843 -0.1433922 0.1664673 -0.1894892 -0.6100803 -0.9910467 0.1045402 0.3112894 0.2770072 -0.7652011 -0.2806325 0.4328472 -0.218524 -0.5082399 -0.6597655 -0.4181715 0.0080081 -0.537044 -1.3147256 -0.1638801 0.0015892 -0.1746483 -0.3081837 -1.3939186 0.2256173 0.321016 -0.1021389 -0.5125522 0.1118189 0.4109253 0.006254 -0.5279683 -0.6706185 0.2159087 0.1505746 0.0258839 -1.2197468 -0.248106 0.1521255 -0.4129947 -0.5192251 -1.5676439 -0.7186534 0.2379214 -0.971999 -1.1469498 0.0742524 0.1916475 0.022507 -0.319818 2.220209 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0.0225636 0.1055056 -0.083855 150.6938659|2.0109303|141.4929113|-14.6633092|12.7482114|101.3310804 -0.000001770 0.000028197 0.000001511 -0.000005964 -0.000002665 0.000003738 0.000003346 0.000018515 0.000000281 -0.000001905 -0.000007532 0.000011031 0.000007349 0.000007928 0.000017170 0.000023401 -0.000002631 0.000001898 -0.000026341 -0.000028152 0.000007817 0.000006945 0.000012445 0.000013984 0.000014363 -0.000003103 -0.000007432 -0.000004468 -0.000015393 -0.000010569 -0.000005004 0.000007199 -0.000006324 -0.000010148 -0.000021338 -0.000001947 0.000005238 0.000004120 -0.000015339 -0.000008110 -0.000005475 -0.000006680 -0.000001523 0.000004689 -0.000000379 -0.000002000 -0.000002408 -0.000001411 -0.000005391 -0.000002748 0.000000009 -0.000000534 -0.000005462 0.000005246 0.000003670 0.000001946 -0.000002095 -0.000002178 0.000003764 0.000001234 -0.000000991 -0.000007665 -0.000003377 0.000002868 0.000004061 -0.000000431 0.000004941 0.000001631 -0.000001082 0.000001059 0.000003659 -0.000000282 -0.000001558 0.000002260 -0.000006381 -0.000000314 0.000000368 0.000004785 0.000004273 0.000001391 -0.000001189 0.000000744 0.000002399 -0.000003788 188.09989999999993 AuxInfo=1/0/N:8;9;10;11;12;13;14;4;5;6;7;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7612,.1355,-.0453;3.549,-.1192,-.9247;3.154,1.8365,-.0747;-.1473,-1.1025,.4424;1.7018,-1.9078,-.7011;1.5627,.3495,.131;2.8098,.6893,-.3115;-1.5757,.9514,.1499;-2.4969,1.923,.9274;-2.571,.2984,-.8136;-.9467,-.0726,1.1086;-3.9212,1.3451,.7086;1.0912,-.8889,-.0693;1.1511,-3.241,-.8575;-.774,1.4735,-.3731;-2.4185,2.9353,.5279;-2.2302,1.9709,1.986;-2.7544,.9476,-1.6829;-2.2684,-.6849,-1.1794;-1.7348,-.5957,1.6555;-.313,.4448,1.8293;-4.4364,1.0864,1.635;-4.5492,2.0485,.147;-.5882,-1.9876,.2622;2.6302,-1.671,-1.0411;1.8812,-3.8509,-1.3873;.2287,-3.2351,-1.4499;.9525,-3.7157,.11; Gaussian 16 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C7H14N4O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09989999999993 AuxInfo=1/0/N:8;9;10;11;12;13;14;4;5;6;7;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7612,.1355,-.0453;3.549,-.1192,-.9247;3.154,1.8365,-.0747;-.1473,-1.1025,.4424;1.7018,-1.9078,-.7011;1.5627,.3495,.131;2.8098,.6893,-.3115;-1.5757,.9514,.1499;-2.4969,1.923,.9274;-2.571,.2984,-.8136;-.9467,-.0726,1.1086;-3.9212,1.3451,.7086;1.0912,-.8889,-.0693;1.1511,-3.241,-.8575;-.774,1.4735,-.3731;-2.4185,2.9353,.5279;-2.2302,1.9709,1.986;-2.7544,.9476,-1.6829;-2.2684,-.6849,-1.1794;-1.7348,-.5957,1.6555;-.313,.4448,1.8293;-4.4364,1.0864,1.635;-4.5492,2.0485,.147;-.5882,-1.9876,.2622;2.6302,-1.671,-1.0411;1.8812,-3.8509,-1.3873;.2287,-3.2351,-1.4499;.9525,-3.7157,.11; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction CONF4 gas Redundant internal coordinates found in file. (old form). 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 406 A 392 A 392 616 406 54 54 954.0627896173 28 28 28 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=131 Grimme-D3 -0.0251490924 0.000000 7.367291 0.000000 7.121378 2.168689 0.000000 3.851140 4.061767 4.450106 0.000000 5.869365 2.580938 4.064608 2.318392 0.000000 5.331187 2.297640 2.187598 2.264816 2.409759 0.000000 6.599674 1.255331 1.220983 3.538779 2.850261 1.366158 0.000000 2.341001 5.344419 4.817003 2.518790 4.431775 3.195682 4.417470 0.000000 2.395807 6.644732 5.739626 3.861288 5.912300 4.426121 5.587262 1.548252 0.000000 1.425967 6.135229 5.973906 3.068335 4.810049 4.240654 5.418320 1.531535 2.382471 0.000000 3.049040 4.934253 4.675470 1.464073 3.695521 2.725968 4.087540 1.537285 2.533474 2.543854 0.000000 1.434222 7.785517 7.135285 4.505995 6.647237 5.603401 6.839328 2.443021 1.552584 2.288140 3.319296 0.000000 4.959485 2.713741 3.417976 1.356994 1.345377 1.340129 2.345731 3.247624 4.666322 3.921204 2.491343 5.542567 0.000000 6.015996 3.937036 5.514159 2.819400 1.450962 3.746809 4.300753 5.101650 6.569723 5.136519 4.278472 7.015248 2.481459 0.000000 3.289515 4.639950 3.956001 2.773745 4.203598 2.641605 3.669147 1.090327 2.204851 2.191863 2.148399 3.330286 3.025281 5.115459 0.000000 3.157524 6.859330 5.711646 4.633519 6.476286 4.763853 5.751912 2.188402 1.091035 2.962481 3.398663 2.195247 5.224859 7.266960 2.377579 0.000000 3.136687 6.799944 5.766610 4.020863 6.142081 4.522890 5.685318 2.199766 1.092698 3.278940 2.567766 2.209694 4.840952 6.832554 2.816562 1.758211 0.000000 2.086868 6.437754 6.187478 3.939128 5.382752 4.720754 5.736483 2.179156 2.798513 1.100349 3.478681 2.690490 4.556852 5.786059 2.431880 2.991939 3.844864 0.000000 2.046444 5.850366 6.081140 2.702588 4.181685 4.179123 5.331954 2.219140 3.360406 1.091908 2.712398 3.227575 3.544189 4.281423 2.746308 4.005428 4.132186 1.776136 0.000000 2.744772 5.899385 5.727977 2.061249 4.368644 3.753858 5.116036 2.164614 2.730373 2.755943 1.092692 3.073061 3.323794 4.652064 3.052861 3.769195 2.634851 3.816588 2.886095 0.000000 3.936996 4.776772 4.193117 2.084526 3.999632 2.532171 3.794070 2.161304 2.787046 3.479259 1.090255 3.883978 2.712114 4.790466 2.474125 3.511278 2.455437 4.306835 3.761984 1.770441 0.000000 2.045331 8.471761 7.816580 4.960830 7.217957 6.228512 7.513552 3.226016 2.227655 3.177462 3.714627 1.091206 6.112350 7.493956 4.194638 2.952253 2.402653 3.722536 3.969725 3.182483 4.177466 0.000000 2.077790 8.451480 7.709277 5.421535 7.446197 6.343729 7.497510 3.169467 2.199318 2.810484 4.289774 1.097503 6.363140 7.841039 3.853963 2.339103 2.960693 2.789645 3.799068 4.145869 4.831900 1.775569 0.000000 3.830149 4.692104 5.361072 1.005102 2.485624 3.178939 4.363590 3.102415 4.402040 3.211603 2.124118 4.734395 2.034127 2.418755 3.523785 5.258785 4.619224 4.134081 2.568700 2.278845 2.906554 5.112909 5.656170 0.000000 6.716062 1.807136 3.675700 3.199738 1.016712 2.568183 2.476920 5.097524 6.563415 5.566232 4.468767 7.421492 1.981022 2.164842 4.682180 7.012052 6.786044 6.021805 4.998785 5.242261 4.623698 8.043692 8.172505 3.486710 0.000000 7.037729 4.113583 5.974114 3.875074 2.068554 4.477737 4.757391 6.113517 7.606800 6.112939 5.338703 8.065902 3.336896 1.088841 6.035598 8.258813 7.885215 6.678414 5.223595 5.738492 5.797808 8.568701 8.860414 3.505840 2.330908 0.000000 5.408634 4.583551 6.014112 2.875768 2.119535 4.138610 4.833039 4.831310 6.299685 4.552852 4.234213 6.546636 2.855653 1.096286 4.933123 6.999473 6.704780 5.142686 3.579368 4.523832 4.958676 7.067840 7.300288 2.270459 2.894969 1.764644 0.000000 6.088960 4.554846 5.975552 2.854596 2.118385 4.110747 4.798982 5.307987 6.660427 5.420423 4.228012 7.051448 2.835876 1.095769 5.490159 7.468177 6.781364 6.221025 4.606777 4.398254 4.676278 7.377376 7.968433 2.320234 2.884490 1.767010 1.785523 0.000000 C7H14N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09989999999993 AuxInfo=1/0/N:8;9;10;11;12;13;14;4;5;6;7;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5817,.8306,.4137;3.6243,-.7009,.487;2.651,-2.6001,.1011;.1093,.9689,-.6767;2.2463,1.4442,.0862;1.4492,-.8055,-.2459;2.6304,-1.3797,.1302;-1.7088,-.5532,.173;-2.9409,-1.3673,-.2921;-2.3642,.4958,1.0763;-1.0032,.0867,-1.0336;-4.1367,-.4058,-.0555;1.3228,.5286,-.2584;2.0601,2.8817,.0194;-.9866,-1.1692,.7094;-3.0483,-2.2793,.2971;-2.8542,-1.6666,-1.3394;-2.5658,.0787,2.0744;-1.7842,1.4126,1.2;-1.7159,.6959,-1.5949;-.6264,-.6962,-1.6922;-4.7072,-.1851,-.9592;-4.8238,-.8104,.6986;-.0753,1.9562,-.6392;3.1312,1.0339,.3731;2.9854,3.3599,.3368;1.2619,3.2217,.6895;1.839,3.2167,-1.0002; 1.1274121 0.3655788 0.2955808 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= 392 RedAO= T EigKep= 9.03D-06 NBF= 392 NBsUse= 392 1.00D-06 EigRej= -1.00D+00 NBFU= 392 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= 406 406 406 406 406 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -719.968438581144 -719.968438581 1 7.172054831463e+02 -3.590675006188e+03 1.199463443936e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324283234 LenY= 11324117957 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. PT74.400S Wed Sep 4 23:47:15 2024 -19.13710 -19.13473 -19.13299 -14.55720 -14.37160 -14.36750 -14.33699 -10.32000 -10.24317 -10.22595 -10.22526 -10.22489 -10.18931 -10.18383 -1.22517 -1.05013 -1.04454 -1.02811 -0.94223 -0.92833 -0.81450 -0.76522 -0.75192 -0.71538 -0.69870 -0.62315 -0.60821 -0.58570 -0.57835 -0.54832 -0.53551 -0.51890 -0.51267 -0.51029 -0.49878 -0.49193 -0.48290 -0.46504 -0.44404 -0.43353 -0.42836 -0.40642 -0.40225 -0.36746 -0.35915 -0.35200 -0.34167 -0.33308 -0.30509 -0.30325 -0.28248 -0.27102 -0.26916 -0.26834 -0.06372 -0.02491 -0.00088 0.00339 0.01081 0.01750 0.02609 0.02741 0.02820 0.03630 0.04073 0.05027 0.05389 0.05614 0.06745 0.07572 0.07865 0.08239 0.08837 0.09881 0.10244 0.10665 0.11052 0.11815 0.12199 0.12346 0.13024 0.13675 0.14138 0.14686 0.14831 0.15326 0.15753 0.16157 0.16801 0.17266 0.17402 0.17630 0.18187 0.18780 0.19225 0.19577 0.19986 0.20825 0.21146 0.21229 0.22000 0.22382 0.22965 0.23351 0.23858 0.24752 0.25163 0.25623 0.25837 0.26101 0.26708 0.26996 0.27738 0.28283 0.28636 0.29243 0.29637 0.30133 0.30789 0.30976 0.31059 0.32075 0.32552 0.32893 0.33557 0.33822 0.34197 0.34467 0.35648 0.36246 0.36652 0.37110 0.37755 0.38725 0.40322 0.41728 0.41969 0.43076 0.44334 0.45851 0.48488 0.49261 0.49861 0.50600 0.50958 0.51593 0.52432 0.53496 0.55505 0.56106 0.57483 0.58480 0.59144 0.59938 0.61935 0.62907 0.62981 0.63562 0.64632 0.65567 0.66314 0.67229 0.68015 0.69154 0.69708 0.70399 0.70707 0.71505 0.73022 0.73718 0.74894 0.75306 0.76693 0.77016 0.77665 0.81553 0.82969 0.84304 0.86030 0.87514 0.89623 0.89752 0.91660 0.93277 0.93861 0.95554 0.96938 0.97823 1.00461 1.01506 1.03919 1.05028 1.06859 1.07544 1.08095 1.10899 1.12110 1.13504 1.15721 1.16007 1.17948 1.18065 1.19154 1.20789 1.21864 1.22183 1.23794 1.25757 1.26412 1.27219 1.30085 1.31361 1.34703 1.36805 1.38741 1.39888 1.41093 1.43154 1.44497 1.46746 1.48280 1.49502 1.50337 1.51538 1.53212 1.54640 1.55185 1.56797 1.57686 1.58996 1.59786 1.61315 1.62130 1.63615 1.64347 1.66456 1.67175 1.67905 1.69044 1.70085 1.71205 1.72642 1.73225 1.73780 1.74463 1.74586 1.75618 1.77075 1.78140 1.78621 1.80112 1.82827 1.83400 1.85545 1.88639 1.88808 1.92739 1.93526 1.95045 1.97611 1.99092 2.02750 2.03538 2.05465 2.08250 2.09606 2.11010 2.11463 2.12892 2.15967 2.17851 2.19371 2.21746 2.24275 2.25360 2.27246 2.29001 2.30118 2.31255 2.32007 2.33168 2.36537 2.38512 2.40407 2.44405 2.46048 2.46786 2.47508 2.49086 2.49437 2.50479 2.51961 2.53115 2.55572 2.57865 2.59204 2.61486 2.63092 2.64815 2.65624 2.66354 2.68487 2.69652 2.71144 2.71554 2.72966 2.75918 2.76925 2.79803 2.81192 2.81780 2.82896 2.83501 2.84381 2.86441 2.87780 2.88538 2.90175 2.91482 2.91887 2.93857 2.97116 3.01040 3.02358 3.04735 3.06956 3.12442 3.13142 3.15655 3.16189 3.17952 3.20779 3.27517 3.31521 3.33765 3.36166 3.36411 3.40989 3.46237 3.52597 3.57060 3.60916 3.64703 3.67908 3.71374 3.76279 3.77241 3.78666 3.78821 3.82414 3.84619 3.89060 3.91298 3.93910 3.97033 4.00390 4.04443 4.12058 4.13413 4.17147 4.22833 4.40071 4.43945 4.51406 4.75307 4.83399 4.84770 4.99971 5.04825 5.06590 5.10845 5.16752 5.20098 5.24786 5.40756 5.63147 5.86291 6.23251 23.80801 23.82649 23.84019 23.88104 23.89684 23.90038 23.92327 35.34653 35.49600 35.65953 35.67065 49.90518 49.93345 50.00132 1-A. Mulliken charges: 1 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 O O O N N N N C C C C C C C H H H H H H H H H H H H H H -0.159134 -0.073766 -0.025470 -0.292583 -0.414096 0.115862 -0.460832 0.266566 -0.303648 -0.423980 -0.384188 -0.258285 0.155948 -0.289993 0.185657 0.164222 0.152398 0.147064 0.145125 0.172197 0.190913 0.150751 0.140901 0.265841 0.334585 0.170666 0.159649 0.167632 0.00000 -3.0371 5.6500 -0.8484 6.4705 -98.6474 -84.5809 -82.5476 23.9769 0.2645 -0.4092 -10.0554 4.0111 6.0444 23.9769 0.2645 -0.4092 -24.5167 49.8411 2.1273 2.6672 18.7276 -15.5574 -0.8060 -2.2617 -0.4468 7.9989 -3587.0299 -1083.3131 -265.7965 246.6295 8.9581 98.6035 -3.8383 2.3599 -1.8219 -787.1140 -593.5822 -221.4654 5.9408 2.2277 -9.2062 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON ALCAMI 2024-09-04T00:00:00.000 0 Wavefunction CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-719.9684386 RMSD=4.520e-09 Dipole=-1.6987088,-1.8923608,0.1176168 Quadrupole=-15.6958727,10.6380032,5.0578694,-12.708712,-0.8876258,2.3536197 PG=C01 [X(C7H14N4O3)] 0 -3.7612291533 0.135529359 -0.0453019123 0 3.5489584467 -0.1191547083 -0.9246591915 0 3.1539512186 1.8365428033 -0.0747005118 0 -0.1472705145 -1.1025010803 0.4424077712 0 1.7017693373 -1.9077692165 -0.7010679465 0 1.5627432722 0.3494927722 0.1310241442 0 2.8097844587 0.6892550488 -0.3115106824 0 -1.5756913103 0.9513680613 0.1499402644 0 -2.4968572743 1.9230193095 0.9273925865 0 -2.5710404415 0.2983576576 -0.8136238269 0 -0.9466544547 -0.0726070857 1.1086014791 0 -3.9211677377 1.3451218508 0.7085539582 0 1.0912494477 -0.8888547925 -0.0693109462 0 1.151131376 -3.2410401646 -0.8575235422 0 -0.7740408648 1.4735053407 -0.3730729803 0 -2.4185301306 2.9352668606 0.5279222169 0 -2.230223433 1.9709401945 1.9859764036 0 -2.7543602271 0.9475517347 -1.6829383847 0 -2.268408946 -0.6849307404 -1.1794390655 0 -1.7348279551 -0.5957319733 1.6554998156 0 -0.3130373856 0.4448231926 1.8293312858 0 -4.4363721985 1.0863620823 1.6350189756 0 -4.5492241201 2.0484608659 0.1469742829 0 -0.5882207878 -1.987555872 0.2622117451 0 2.6302100816 -1.6709550218 -1.0410969384 0 1.8811949427 -3.8509280524 -1.3872571159 0 0.2286948166 -3.2350667165 -1.449906581 0 0.952546359 -3.7156586837 0.1099527892 Gaussian 16 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C7H14N4O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09989999999993 AuxInfo=1/0/N:8;9;10;11;12;13;14;4;5;6;7;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7612,.1355,-.0453;3.549,-.1192,-.9247;3.154,1.8365,-.0747;-.1473,-1.1025,.4424;1.7018,-1.9078,-.7011;1.5627,.3495,.131;2.8098,.6893,-.3115;-1.5757,.9514,.1499;-2.4969,1.923,.9274;-2.571,.2984,-.8136;-.9467,-.0726,1.1086;-3.9212,1.3451,.7086;1.0912,-.8889,-.0693;1.1511,-3.241,-.8575;-.774,1.4735,-.3731;-2.4185,2.9353,.5279;-2.2302,1.9709,1.986;-2.7544,.9476,-1.6829;-2.2684,-.6849,-1.1794;-1.7348,-.5957,1.6555;-.313,.4448,1.8293;-4.4364,1.0864,1.635;-4.5492,2.0485,.147;-.5882,-1.9876,.2622;2.6302,-1.671,-1.0411;1.8812,-3.8509,-1.3873;.2287,-3.2351,-1.4499;.9525,-3.7157,.11; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum CONF4 gas Redundant internal coordinates found in file. (old form). 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 406 A 392 A 392 616 406 54 54 954.0627896173 28 28 28 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=131 Grimme-D3 -0.0251490924 0.000000 7.367291 0.000000 7.121378 2.168689 0.000000 3.851140 4.061767 4.450106 0.000000 5.869365 2.580938 4.064608 2.318392 0.000000 5.331187 2.297640 2.187598 2.264816 2.409759 0.000000 6.599674 1.255331 1.220983 3.538779 2.850261 1.366158 0.000000 2.341001 5.344419 4.817003 2.518790 4.431775 3.195682 4.417470 0.000000 2.395807 6.644732 5.739626 3.861288 5.912300 4.426121 5.587262 1.548252 0.000000 1.425967 6.135229 5.973906 3.068335 4.810049 4.240654 5.418320 1.531535 2.382471 0.000000 3.049040 4.934253 4.675470 1.464073 3.695521 2.725968 4.087540 1.537285 2.533474 2.543854 0.000000 1.434222 7.785517 7.135285 4.505995 6.647237 5.603401 6.839328 2.443021 1.552584 2.288140 3.319296 0.000000 4.959485 2.713741 3.417976 1.356994 1.345377 1.340129 2.345731 3.247624 4.666322 3.921204 2.491343 5.542567 0.000000 6.015996 3.937036 5.514159 2.819400 1.450962 3.746809 4.300753 5.101650 6.569723 5.136519 4.278472 7.015248 2.481459 0.000000 3.289515 4.639950 3.956001 2.773745 4.203598 2.641605 3.669147 1.090327 2.204851 2.191863 2.148399 3.330286 3.025281 5.115459 0.000000 3.157524 6.859330 5.711646 4.633519 6.476286 4.763853 5.751912 2.188402 1.091035 2.962481 3.398663 2.195247 5.224859 7.266960 2.377579 0.000000 3.136687 6.799944 5.766610 4.020863 6.142081 4.522890 5.685318 2.199766 1.092698 3.278940 2.567766 2.209694 4.840952 6.832554 2.816562 1.758211 0.000000 2.086868 6.437754 6.187478 3.939128 5.382752 4.720754 5.736483 2.179156 2.798513 1.100349 3.478681 2.690490 4.556852 5.786059 2.431880 2.991939 3.844864 0.000000 2.046444 5.850366 6.081140 2.702588 4.181685 4.179123 5.331954 2.219140 3.360406 1.091908 2.712398 3.227575 3.544189 4.281423 2.746308 4.005428 4.132186 1.776136 0.000000 2.744772 5.899385 5.727977 2.061249 4.368644 3.753858 5.116036 2.164614 2.730373 2.755943 1.092692 3.073061 3.323794 4.652064 3.052861 3.769195 2.634851 3.816588 2.886095 0.000000 3.936996 4.776772 4.193117 2.084526 3.999632 2.532171 3.794070 2.161304 2.787046 3.479259 1.090255 3.883978 2.712114 4.790466 2.474125 3.511278 2.455437 4.306835 3.761984 1.770441 0.000000 2.045331 8.471761 7.816580 4.960830 7.217957 6.228512 7.513552 3.226016 2.227655 3.177462 3.714627 1.091206 6.112350 7.493956 4.194638 2.952253 2.402653 3.722536 3.969725 3.182483 4.177466 0.000000 2.077790 8.451480 7.709277 5.421535 7.446197 6.343729 7.497510 3.169467 2.199318 2.810484 4.289774 1.097503 6.363140 7.841039 3.853963 2.339103 2.960693 2.789645 3.799068 4.145869 4.831900 1.775569 0.000000 3.830149 4.692104 5.361072 1.005102 2.485624 3.178939 4.363590 3.102415 4.402040 3.211603 2.124118 4.734395 2.034127 2.418755 3.523785 5.258785 4.619224 4.134081 2.568700 2.278845 2.906554 5.112909 5.656170 0.000000 6.716062 1.807136 3.675700 3.199738 1.016712 2.568183 2.476920 5.097524 6.563415 5.566232 4.468767 7.421492 1.981022 2.164842 4.682180 7.012052 6.786044 6.021805 4.998785 5.242261 4.623698 8.043692 8.172505 3.486710 0.000000 7.037729 4.113583 5.974114 3.875074 2.068554 4.477737 4.757391 6.113517 7.606800 6.112939 5.338703 8.065902 3.336896 1.088841 6.035598 8.258813 7.885215 6.678414 5.223595 5.738492 5.797808 8.568701 8.860414 3.505840 2.330908 0.000000 5.408634 4.583551 6.014112 2.875768 2.119535 4.138610 4.833039 4.831310 6.299685 4.552852 4.234213 6.546636 2.855653 1.096286 4.933123 6.999473 6.704780 5.142686 3.579368 4.523832 4.958676 7.067840 7.300288 2.270459 2.894969 1.764644 0.000000 6.088960 4.554846 5.975552 2.854596 2.118385 4.110747 4.798982 5.307987 6.660427 5.420423 4.228012 7.051448 2.835876 1.095769 5.490159 7.468177 6.781364 6.221025 4.606777 4.398254 4.676278 7.377376 7.968433 2.320234 2.884490 1.767010 1.785523 0.000000 C7H14N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09989999999993 AuxInfo=1/0/N:8;9;10;11;12;13;14;4;5;6;7;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5817,.8306,.4137;3.6243,-.7009,.487;2.651,-2.6001,.1011;.1093,.9689,-.6767;2.2463,1.4442,.0862;1.4492,-.8055,-.2459;2.6304,-1.3797,.1302;-1.7088,-.5532,.173;-2.9409,-1.3673,-.2921;-2.3642,.4958,1.0763;-1.0032,.0867,-1.0336;-4.1367,-.4058,-.0555;1.3228,.5286,-.2584;2.0601,2.8817,.0194;-.9866,-1.1692,.7094;-3.0483,-2.2793,.2971;-2.8542,-1.6666,-1.3394;-2.5658,.0787,2.0744;-1.7842,1.4126,1.2;-1.7159,.6959,-1.5949;-.6264,-.6962,-1.6922;-4.7072,-.1851,-.9592;-4.8238,-.8104,.6986;-.0753,1.9562,-.6392;3.1312,1.0339,.3731;2.9854,3.3599,.3368;1.2619,3.2217,.6895;1.839,3.2167,-1.0002; 1.1274121 0.3655788 0.2955808 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= 392 RedAO= T EigKep= 9.03D-06 NBF= 392 NBsUse= 392 1.00D-06 EigRej= -1.00D+00 NBFU= 392 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= 406 406 406 406 406 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -719.968438581144 -719.968438581 1 7.172054831463e+02 -3.590675006188e+03 1.199463443936e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324283234 LenY= 11324117957 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. 1 Singlet-A 3.9049 317.51 0.0000 0.000 53 55 0.10617 54 55 0.68986 -719.824935097 2 Singlet-A 4.8941 253.33 0.0053 0.000 49 55 0.66812 50 55 -0.13524 3 Singlet-A 5.0993 243.14 0.3194 0.000 50 55 0.13633 52 55 0.10542 53 55 0.66578 4 Singlet-A 5.1483 240.83 0.0052 0.000 52 55 0.69586 53 55 -0.11395 5 Singlet-A 5.4030 229.47 0.0877 0.000 49 55 -0.12335 50 55 -0.12986 51 55 0.67742 6 Singlet-A 5.9169 209.54 0.0005 0.000 51 56 0.10625 52 56 0.15243 53 56 0.65749 54 56 -0.15131 7 Singlet-A 6.0159 206.09 0.0006 0.000 51 56 0.13134 52 56 0.63765 52 57 -0.14998 53 56 -0.18568 8 Singlet-A 6.0357 205.42 0.0008 0.000 47 55 0.68355 54 56 -0.10283 9 Singlet-A 6.0527 204.84 0.0017 0.000 47 55 0.10697 51 56 -0.15363 52 56 0.14365 53 56 0.14111 54 56 0.64274 10 Singlet-A 6.1310 202.22 0.0076 0.000 51 56 0.65177 52 56 -0.11118 54 56 0.19392 PT4291.200S Wed Sep 4 23:56:16 2024 -19.13710 -19.13473 -19.13299 -14.55720 -14.37160 -14.36750 -14.33699 -10.32000 -10.24317 -10.22595 -10.22526 -10.22489 -10.18931 -10.18383 -1.22517 -1.05013 -1.04454 -1.02811 -0.94223 -0.92833 -0.81450 -0.76522 -0.75192 -0.71538 -0.69870 -0.62315 -0.60821 -0.58570 -0.57835 -0.54832 -0.53551 -0.51890 -0.51267 -0.51029 -0.49878 -0.49193 -0.48290 -0.46504 -0.44404 -0.43353 -0.42836 -0.40642 -0.40225 -0.36746 -0.35915 -0.35200 -0.34167 -0.33308 -0.30509 -0.30325 -0.28248 -0.27102 -0.26916 -0.26834 -0.06372 -0.02491 -0.00088 0.00339 0.01081 0.01750 0.02609 0.02741 0.02820 0.03630 0.04073 0.05027 0.05389 0.05614 0.06745 0.07572 0.07865 0.08239 0.08837 0.09881 0.10244 0.10665 0.11052 0.11815 0.12199 0.12346 0.13024 0.13675 0.14138 0.14686 0.14831 0.15326 0.15753 0.16157 0.16801 0.17266 0.17402 0.17630 0.18187 0.18780 0.19225 0.19577 0.19986 0.20825 0.21146 0.21229 0.22000 0.22382 0.22965 0.23351 0.23858 0.24752 0.25163 0.25623 0.25837 0.26101 0.26708 0.26996 0.27738 0.28283 0.28636 0.29243 0.29637 0.30133 0.30789 0.30976 0.31059 0.32075 0.32552 0.32893 0.33557 0.33822 0.34197 0.34467 0.35648 0.36246 0.36652 0.37110 0.37755 0.38725 0.40322 0.41728 0.41969 0.43076 0.44334 0.45851 0.48488 0.49261 0.49861 0.50600 0.50958 0.51593 0.52432 0.53496 0.55505 0.56106 0.57483 0.58480 0.59144 0.59938 0.61935 0.62907 0.62981 0.63562 0.64632 0.65567 0.66314 0.67229 0.68015 0.69154 0.69708 0.70399 0.70707 0.71505 0.73022 0.73718 0.74894 0.75306 0.76693 0.77016 0.77665 0.81553 0.82969 0.84304 0.86030 0.87514 0.89623 0.89752 0.91660 0.93277 0.93861 0.95554 0.96938 0.97823 1.00461 1.01506 1.03919 1.05028 1.06859 1.07544 1.08095 1.10899 1.12110 1.13504 1.15721 1.16007 1.17948 1.18065 1.19154 1.20789 1.21864 1.22183 1.23794 1.25757 1.26412 1.27219 1.30085 1.31361 1.34703 1.36805 1.38741 1.39888 1.41093 1.43154 1.44497 1.46746 1.48280 1.49502 1.50337 1.51538 1.53212 1.54640 1.55185 1.56797 1.57686 1.58996 1.59786 1.61315 1.62130 1.63615 1.64347 1.66456 1.67175 1.67905 1.69044 1.70085 1.71205 1.72642 1.73225 1.73780 1.74463 1.74586 1.75618 1.77075 1.78140 1.78621 1.80112 1.82827 1.83400 1.85545 1.88639 1.88808 1.92739 1.93526 1.95045 1.97611 1.99092 2.02750 2.03538 2.05465 2.08250 2.09606 2.11010 2.11463 2.12892 2.15967 2.17851 2.19371 2.21746 2.24275 2.25360 2.27246 2.29001 2.30118 2.31255 2.32007 2.33168 2.36537 2.38512 2.40407 2.44405 2.46048 2.46786 2.47508 2.49086 2.49437 2.50479 2.51961 2.53115 2.55572 2.57865 2.59204 2.61486 2.63092 2.64815 2.65624 2.66354 2.68487 2.69652 2.71144 2.71554 2.72966 2.75918 2.76925 2.79803 2.81192 2.81780 2.82896 2.83501 2.84381 2.86441 2.87780 2.88538 2.90175 2.91482 2.91887 2.93857 2.97116 3.01040 3.02358 3.04735 3.06956 3.12442 3.13142 3.15655 3.16189 3.17952 3.20779 3.27517 3.31521 3.33765 3.36166 3.36411 3.40989 3.46237 3.52597 3.57060 3.60916 3.64703 3.67908 3.71374 3.76279 3.77241 3.78666 3.78821 3.82414 3.84619 3.89060 3.91298 3.93910 3.97033 4.00390 4.04443 4.12058 4.13413 4.17147 4.22833 4.40071 4.43945 4.51406 4.75307 4.83399 4.84770 4.99971 5.04825 5.06590 5.10845 5.16752 5.20098 5.24786 5.40756 5.63147 5.86291 6.23251 23.80801 23.82649 23.84019 23.88104 23.89684 23.90038 23.92327 35.34653 35.49600 35.65953 35.67065 49.90518 49.93345 50.00132 1-A. Mulliken charges: 1 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 O O O N N N N C C C C C C C H H H H H H H H H H H H H H -0.159134 -0.073766 -0.025470 -0.292583 -0.414096 0.115862 -0.460832 0.266566 -0.303648 -0.423980 -0.384188 -0.258285 0.155948 -0.289993 0.185657 0.164222 0.152398 0.147064 0.145125 0.172197 0.190913 0.150751 0.140901 0.265841 0.334585 0.170666 0.159649 0.167632 0.00000 -3.0371 5.6500 -0.8484 6.4705 -98.6474 -84.5809 -82.5476 23.9769 0.2645 -0.4092 -10.0554 4.0111 6.0444 23.9769 0.2645 -0.4092 -24.5167 49.8411 2.1273 2.6672 18.7276 -15.5574 -0.8060 -2.2617 -0.4468 7.9989 -3587.0299 -1083.3131 -265.7965 246.6295 8.9581 98.6035 -3.8383 2.3599 -1.8219 -787.1140 -593.5822 -221.4654 5.9408 2.2277 -9.2062 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON ALCAMI 2024-09-04T00:00:00.000 0 Electronic spectrum CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-719.9684386 RMSD=4.515e-09 PG=C01 [X(C7H14N4O3)] 0 -3.7612291533 0.135529359 -0.0453019123 0 3.5489584467 -0.1191547083 -0.9246591915 0 3.1539512186 1.8365428033 -0.0747005118 0 -0.1472705145 -1.1025010803 0.4424077712 0 1.7017693373 -1.9077692165 -0.7010679465 0 1.5627432722 0.3494927722 0.1310241442 0 2.8097844587 0.6892550488 -0.3115106824 0 -1.5756913103 0.9513680613 0.1499402644 0 -2.4968572743 1.9230193095 0.9273925865 0 -2.5710404415 0.2983576576 -0.8136238269 0 -0.9466544547 -0.0726070857 1.1086014791 0 -3.9211677377 1.3451218508 0.7085539582 0 1.0912494477 -0.8888547925 -0.0693109462 0 1.151131376 -3.2410401646 -0.8575235422 0 -0.7740408648 1.4735053407 -0.3730729803 0 -2.4185301306 2.9352668606 0.5279222169 0 -2.230223433 1.9709401945 1.9859764036 0 -2.7543602271 0.9475517347 -1.6829383847 0 -2.268408946 -0.6849307404 -1.1794390655 0 -1.7348279551 -0.5957319733 1.6554998156 0 -0.3130373856 0.4448231926 1.8293312858 0 -4.4363721985 1.0863620823 1.6350189756 0 -4.5492241201 2.0484608659 0.1469742829 0 -0.5882207878 -1.987555872 0.2622117451 0 2.6302100816 -1.6709550218 -1.0410969384 0 1.8811949427 -3.8509280524 -1.3872571159 0 0.2286948166 -3.2350667165 -1.449906581 0 0.952546359 -3.7156586837 0.1099527892 Gaussian 16 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C7H14N4O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09989999999993 AuxInfo=1/0/N:8;9;10;11;12;13;14;4;5;6;7;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7612,.1355,-.0453;3.549,-.1192,-.9247;3.154,1.8365,-.0747;-.1473,-1.1025,.4424;1.7018,-1.9078,-.7011;1.5627,.3495,.131;2.8098,.6893,-.3115;-1.5757,.9514,.1499;-2.4969,1.923,.9274;-2.571,.2984,-.8136;-.9467,-.0726,1.1086;-3.9212,1.3451,.7086;1.0912,-.8889,-.0693;1.1511,-3.241,-.8575;-.774,1.4735,-.3731;-2.4185,2.9353,.5279;-2.2302,1.9709,1.986;-2.7544,.9476,-1.6829;-2.2684,-.6849,-1.1794;-1.7348,-.5957,1.6555;-.313,.4448,1.8293;-4.4364,1.0864,1.635;-4.5492,2.0485,.147;-.5882,-1.9876,.2622;2.6302,-1.671,-1.0411;1.8812,-3.8509,-1.3873;.2287,-3.2351,-1.4499;.9525,-3.7157,.11; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point CONF4 gas Redundant internal coordinates found in file. (old form). 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 756 A 672 A 672 966 756 54 54 954.0627896173 28 28 28 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=131 Grimme-D3 -0.0251490924 0.000000 7.367291 0.000000 7.121378 2.168689 0.000000 3.851140 4.061767 4.450106 0.000000 5.869365 2.580938 4.064608 2.318392 0.000000 5.331187 2.297640 2.187598 2.264816 2.409759 0.000000 6.599674 1.255331 1.220983 3.538779 2.850261 1.366158 0.000000 2.341001 5.344419 4.817003 2.518790 4.431775 3.195682 4.417470 0.000000 2.395807 6.644732 5.739626 3.861288 5.912300 4.426121 5.587262 1.548252 0.000000 1.425967 6.135229 5.973906 3.068335 4.810049 4.240654 5.418320 1.531535 2.382471 0.000000 3.049040 4.934253 4.675470 1.464073 3.695521 2.725968 4.087540 1.537285 2.533474 2.543854 0.000000 1.434222 7.785517 7.135285 4.505995 6.647237 5.603401 6.839328 2.443021 1.552584 2.288140 3.319296 0.000000 4.959485 2.713741 3.417976 1.356994 1.345377 1.340129 2.345731 3.247624 4.666322 3.921204 2.491343 5.542567 0.000000 6.015996 3.937036 5.514159 2.819400 1.450962 3.746809 4.300753 5.101650 6.569723 5.136519 4.278472 7.015248 2.481459 0.000000 3.289515 4.639950 3.956001 2.773745 4.203598 2.641605 3.669147 1.090327 2.204851 2.191863 2.148399 3.330286 3.025281 5.115459 0.000000 3.157524 6.859330 5.711646 4.633519 6.476286 4.763853 5.751912 2.188402 1.091035 2.962481 3.398663 2.195247 5.224859 7.266960 2.377579 0.000000 3.136687 6.799944 5.766610 4.020863 6.142081 4.522890 5.685318 2.199766 1.092698 3.278940 2.567766 2.209694 4.840952 6.832554 2.816562 1.758211 0.000000 2.086868 6.437754 6.187478 3.939128 5.382752 4.720754 5.736483 2.179156 2.798513 1.100349 3.478681 2.690490 4.556852 5.786059 2.431880 2.991939 3.844864 0.000000 2.046444 5.850366 6.081140 2.702588 4.181685 4.179123 5.331954 2.219140 3.360406 1.091908 2.712398 3.227575 3.544189 4.281423 2.746308 4.005428 4.132186 1.776136 0.000000 2.744772 5.899385 5.727977 2.061249 4.368644 3.753858 5.116036 2.164614 2.730373 2.755943 1.092692 3.073061 3.323794 4.652064 3.052861 3.769195 2.634851 3.816588 2.886095 0.000000 3.936996 4.776772 4.193117 2.084526 3.999632 2.532171 3.794070 2.161304 2.787046 3.479259 1.090255 3.883978 2.712114 4.790466 2.474125 3.511278 2.455437 4.306835 3.761984 1.770441 0.000000 2.045331 8.471761 7.816580 4.960830 7.217957 6.228512 7.513552 3.226016 2.227655 3.177462 3.714627 1.091206 6.112350 7.493956 4.194638 2.952253 2.402653 3.722536 3.969725 3.182483 4.177466 0.000000 2.077790 8.451480 7.709277 5.421535 7.446197 6.343729 7.497510 3.169467 2.199318 2.810484 4.289774 1.097503 6.363140 7.841039 3.853963 2.339103 2.960693 2.789645 3.799068 4.145869 4.831900 1.775569 0.000000 3.830149 4.692104 5.361072 1.005102 2.485624 3.178939 4.363590 3.102415 4.402040 3.211603 2.124118 4.734395 2.034127 2.418755 3.523785 5.258785 4.619224 4.134081 2.568700 2.278845 2.906554 5.112909 5.656170 0.000000 6.716062 1.807136 3.675700 3.199738 1.016712 2.568183 2.476920 5.097524 6.563415 5.566232 4.468767 7.421492 1.981022 2.164842 4.682180 7.012052 6.786044 6.021805 4.998785 5.242261 4.623698 8.043692 8.172505 3.486710 0.000000 7.037729 4.113583 5.974114 3.875074 2.068554 4.477737 4.757391 6.113517 7.606800 6.112939 5.338703 8.065902 3.336896 1.088841 6.035598 8.258813 7.885215 6.678414 5.223595 5.738492 5.797808 8.568701 8.860414 3.505840 2.330908 0.000000 5.408634 4.583551 6.014112 2.875768 2.119535 4.138610 4.833039 4.831310 6.299685 4.552852 4.234213 6.546636 2.855653 1.096286 4.933123 6.999473 6.704780 5.142686 3.579368 4.523832 4.958676 7.067840 7.300288 2.270459 2.894969 1.764644 0.000000 6.088960 4.554846 5.975552 2.854596 2.118385 4.110747 4.798982 5.307987 6.660427 5.420423 4.228012 7.051448 2.835876 1.095769 5.490159 7.468177 6.781364 6.221025 4.606777 4.398254 4.676278 7.377376 7.968433 2.320234 2.884490 1.767010 1.785523 0.000000 C7H14N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09989999999993 AuxInfo=1/0/N:8;9;10;11;12;13;14;4;5;6;7;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5817,.8306,.4137;3.6243,-.7009,.487;2.651,-2.6001,.1011;.1093,.9689,-.6767;2.2463,1.4442,.0862;1.4492,-.8055,-.2459;2.6304,-1.3797,.1302;-1.7088,-.5532,.173;-2.9409,-1.3673,-.2921;-2.3642,.4958,1.0763;-1.0032,.0867,-1.0336;-4.1367,-.4058,-.0555;1.3228,.5286,-.2584;2.0601,2.8817,.0194;-.9866,-1.1692,.7094;-3.0483,-2.2793,.2971;-2.8542,-1.6666,-1.3394;-2.5658,.0787,2.0744;-1.7842,1.4126,1.2;-1.7159,.6959,-1.5949;-.6264,-.6962,-1.6922;-4.7072,-.1851,-.9592;-4.8238,-.8104,.6986;-.0753,1.9562,-.6392;3.1312,1.0339,.3731;2.9854,3.3599,.3368;1.2619,3.2217,.6895;1.839,3.2167,-1.0002; 1.1274121 0.3655788 0.2955808 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= 672 RedAO= T EigKep= 5.96D-06 NBF= 672 NBsUse= 672 1.00D-06 EigRej= -1.00D+00 NBFU= 672 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= 753 753 753 753 753 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -719.972238217948 -720.018013035251 -0.045774817303 -720.017686228905 0.000326806346 -720.018409803640 -0.000723574736 -720.018431240423 -0.000021436783 -720.018440452974 -0.000009212551 -720.018442516593 -0.000002063619 -720.018442660265 -0.000000143672 -720.018442688366 -0.000000028101 -720.018442689291 -0.000000000925 -720.018442689420 -0.000000000128 -720.018442689 11 7.169557368804e+02 -3.590761475253e+03 1.199749655158e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323464598 LenY= 11322892306 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. PT3756.100S Thu Sep 5 00:04:13 2024 -19.13554 -19.13385 -19.13333 -14.55474 -14.36940 -14.36444 -14.33439 -10.31606 -10.23980 -10.22409 -10.22322 -10.22314 -10.18746 -10.18197 -1.21860 -1.04754 -1.03926 -1.02335 -0.93879 -0.92358 -0.81253 -0.76206 -0.74969 -0.71278 -0.69529 -0.62081 -0.60664 -0.58380 -0.57550 -0.54579 -0.53233 -0.51645 -0.51070 -0.50886 -0.49728 -0.48991 -0.48088 -0.46366 -0.44210 -0.43206 -0.42663 -0.40512 -0.40074 -0.36619 -0.35772 -0.35083 -0.33960 -0.33325 -0.30343 -0.30233 -0.28113 -0.27142 -0.26809 -0.26736 -0.06094 -0.02500 -0.00157 0.00285 0.01027 0.01750 0.02572 0.02734 0.02782 0.03625 0.03989 0.04918 0.05252 0.05448 0.06599 0.07417 0.07656 0.07994 0.08672 0.09654 0.10066 0.10384 0.10905 0.11625 0.11923 0.12067 0.12859 0.13390 0.13842 0.14388 0.14476 0.14970 0.15383 0.15861 0.16389 0.16796 0.17024 0.17331 0.17809 0.18380 0.18961 0.19114 0.19633 0.20277 0.20531 0.20617 0.21546 0.21767 0.22210 0.22635 0.23060 0.23614 0.24405 0.24720 0.24912 0.25346 0.25866 0.26281 0.26677 0.27109 0.27733 0.28278 0.28688 0.28898 0.29658 0.29868 0.30032 0.30867 0.31168 0.31463 0.31540 0.31852 0.33117 0.33186 0.33919 0.33998 0.34601 0.34704 0.35689 0.35872 0.37341 0.37892 0.38068 0.38340 0.38929 0.39578 0.40047 0.40429 0.41062 0.42254 0.42688 0.44617 0.45653 0.46377 0.47114 0.47421 0.47512 0.48387 0.48553 0.49347 0.49736 0.50714 0.50962 0.52199 0.52518 0.52979 0.54673 0.54853 0.56535 0.56798 0.57111 0.58922 0.59133 0.59483 0.59659 0.60358 0.60646 0.61089 0.62414 0.63256 0.64070 0.64871 0.65051 0.65288 0.66035 0.66581 0.67397 0.67755 0.68124 0.68567 0.69332 0.70233 0.70721 0.71249 0.71529 0.72439 0.73335 0.74329 0.74572 0.75887 0.76992 0.77462 0.78140 0.78883 0.79275 0.79867 0.80624 0.82140 0.82613 0.82966 0.83625 0.84241 0.84636 0.85378 0.86053 0.86721 0.88063 0.88403 0.90861 0.91841 0.93500 0.95790 0.95833 0.96934 0.97845 0.98166 0.99190 0.99892 1.00534 1.01177 1.02332 1.03278 1.03560 1.04251 1.05107 1.05512 1.06210 1.06752 1.06863 1.07965 1.08696 1.09041 1.09593 1.09996 1.10590 1.11037 1.11296 1.11758 1.12556 1.13754 1.14281 1.14784 1.15281 1.16630 1.17639 1.18511 1.18978 1.20091 1.21011 1.21091 1.22442 1.23112 1.23318 1.24474 1.24659 1.25493 1.26739 1.27799 1.28310 1.29132 1.30707 1.31470 1.32151 1.32958 1.34000 1.34270 1.34966 1.36489 1.37251 1.39189 1.39526 1.40394 1.40861 1.41643 1.42208 1.43024 1.43682 1.44438 1.45581 1.46068 1.46813 1.47415 1.48128 1.48732 1.50169 1.51066 1.51822 1.52986 1.53598 1.55167 1.55900 1.56613 1.57220 1.58762 1.60058 1.61581 1.62334 1.63530 1.64466 1.65895 1.66256 1.67914 1.68785 1.69970 1.71524 1.73570 1.74156 1.76233 1.77440 1.78370 1.80128 1.81722 1.84493 1.85615 1.87618 1.89599 1.90193 1.90892 1.91113 1.93171 1.94732 1.95391 1.96805 1.99078 1.99990 2.01360 2.03293 2.04842 2.05953 2.06882 2.08593 2.09891 2.10529 2.12837 2.14296 2.16163 2.17282 2.19308 2.20113 2.22427 2.23600 2.25120 2.25609 2.26669 2.28831 2.31792 2.32070 2.34009 2.35041 2.37333 2.38706 2.39021 2.41403 2.42555 2.44430 2.46015 2.47706 2.49745 2.50705 2.55137 2.58296 2.60103 2.63286 2.64024 2.68281 2.68389 2.71554 2.72462 2.73474 2.76175 2.76615 2.77378 2.80103 2.80918 2.83617 2.84995 2.86186 2.88105 2.89743 2.89946 2.91554 2.92030 2.93561 2.95895 2.96807 2.97287 2.97812 3.00362 3.01277 3.03122 3.03251 3.04606 3.06585 3.07752 3.10428 3.11093 3.11275 3.12463 3.16437 3.17277 3.17991 3.18659 3.19482 3.20563 3.21407 3.21728 3.23341 3.23411 3.25041 3.27780 3.28443 3.30124 3.30532 3.31556 3.33243 3.34061 3.36403 3.37992 3.39238 3.40041 3.40755 3.41560 3.41994 3.42005 3.44233 3.45073 3.46423 3.48198 3.50394 3.51064 3.52614 3.53358 3.56153 3.56852 3.59463 3.61927 3.62395 3.65191 3.66159 3.68227 3.70662 3.71092 3.72431 3.73874 3.75727 3.76509 3.77554 3.79001 3.81639 3.82352 3.86278 3.87073 3.88506 3.89641 3.90521 3.91598 3.92403 3.93718 3.95001 3.96100 3.96885 3.98692 3.99746 4.01582 4.04704 4.05136 4.07534 4.09330 4.11266 4.11716 4.12056 4.12819 4.14011 4.16650 4.17310 4.20933 4.22794 4.23014 4.23609 4.25066 4.26155 4.27541 4.28033 4.28341 4.30996 4.32103 4.33484 4.33659 4.35002 4.35589 4.37454 4.37874 4.38700 4.39714 4.41636 4.43532 4.44561 4.45604 4.46427 4.48205 4.52683 4.53742 4.55139 4.56647 4.58027 4.58514 4.59358 4.61593 4.63033 4.63500 4.67335 4.68242 4.68583 4.71085 4.74249 4.75907 4.77769 4.78645 4.79195 4.80777 4.83053 4.84950 4.85617 4.88109 4.89625 4.94466 4.99155 5.03326 5.04566 5.05947 5.07046 5.09058 5.09806 5.10250 5.13657 5.14065 5.19873 5.23488 5.25572 5.29418 5.35815 5.37351 5.38733 5.42096 5.45290 5.45549 5.45774 5.46918 5.50344 5.52860 5.54145 5.56869 5.62181 5.63174 5.66788 5.66823 5.69010 5.69955 5.70655 5.71797 5.74195 5.77163 5.77399 5.78921 5.84600 5.86000 5.88055 5.91630 5.92331 6.10401 6.10652 6.20313 6.22652 6.29018 6.34110 6.40295 6.41776 6.43836 6.51408 6.53610 6.57781 7.15310 7.16504 7.21081 7.26393 7.28302 7.31610 7.33660 7.34177 7.35238 7.38030 7.38734 7.45203 7.49369 7.53421 7.56483 7.62810 7.63203 7.69234 7.77660 7.79498 7.79857 7.81933 7.85990 7.90414 7.94333 8.03986 8.08818 8.13415 8.16306 8.18457 8.19614 8.24420 8.31723 8.41067 8.47423 8.61949 8.67805 8.93232 10.11351 10.34092 10.35061 10.36386 10.43758 10.45993 10.56034 10.63721 10.65526 10.74230 10.78967 10.85116 10.88879 10.93771 11.14874 11.20922 11.33915 11.43298 11.49367 11.83530 14.32202 14.35000 14.35968 14.44816 14.47920 14.52036 14.55618 14.59024 14.63533 14.68415 14.87550 14.88335 15.07428 15.11962 15.43151 24.21872 24.34681 24.38837 24.42850 24.44436 24.52269 25.19495 36.09937 36.10372 36.16206 36.23610 50.27026 50.31960 50.48142 1-A. Mulliken charges: 1 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 O O O N N N N C C C C C C C H H H H H H H H H H H H H H -0.708812 -0.435817 -0.416449 -0.799607 -0.878110 -0.273193 0.158118 -0.042339 -0.110228 0.023144 0.021618 0.014653 1.319238 -0.167455 0.135526 0.138396 0.132287 0.139753 0.124498 0.142115 0.172740 0.142968 0.151819 0.235768 0.303838 0.150751 0.161015 0.163764 -0.00000 -3.0052 5.5587 -0.8257 6.3728 -97.5745 -84.1716 -82.3448 22.9914 0.3178 -0.3991 -9.5442 3.8587 5.6855 22.9914 0.3178 -0.3991 -21.6907 46.9729 2.0424 3.0746 19.3252 -14.3671 -0.3302 -2.0432 -0.3522 7.6527 -3556.7359 -1079.8417 -265.2696 231.0627 10.3339 89.5490 -3.8876 2.4153 -1.9869 -781.9283 -592.1260 -221.1707 5.7131 2.1804 -9.7357 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON ALCAMI 2024-09-05T00:00:00.000 0 Single Point CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-720.0184427 RMSD=8.148e-09 Dipole=-1.6780888,-1.8594222,0.1132739 Quadrupole=-14.9933561,10.2070849,4.7862712,-12.1887551,-0.9143916,2.2826559 PG=C01 [X(C7H14N4O3)] 0 -3.7612291533 0.135529359 -0.0453019123 0 3.5489584467 -0.1191547083 -0.9246591915 0 3.1539512186 1.8365428033 -0.0747005118 0 -0.1472705145 -1.1025010803 0.4424077712 0 1.7017693373 -1.9077692165 -0.7010679465 0 1.5627432722 0.3494927722 0.1310241442 0 2.8097844587 0.6892550488 -0.3115106824 0 -1.5756913103 0.9513680613 0.1499402644 0 -2.4968572743 1.9230193095 0.9273925865 0 -2.5710404415 0.2983576576 -0.8136238269 0 -0.9466544547 -0.0726070857 1.1086014791 0 -3.9211677377 1.3451218508 0.7085539582 0 1.0912494477 -0.8888547925 -0.0693109462 0 1.151131376 -3.2410401646 -0.8575235422 0 -0.7740408648 1.4735053407 -0.3730729803 0 -2.4185301306 2.9352668606 0.5279222169 0 -2.230223433 1.9709401945 1.9859764036 0 -2.7543602271 0.9475517347 -1.6829383847 0 -2.268408946 -0.6849307404 -1.1794390655 0 -1.7348279551 -0.5957319733 1.6554998156 0 -0.3130373856 0.4448231926 1.8293312858 0 -4.4363721985 1.0863620823 1.6350189756 0 -4.5492241201 2.0484608659 0.1469742829 0 -0.5882207878 -1.987555872 0.2622117451 0 2.6302100816 -1.6709550218 -1.0410969384 0 1.8811949427 -3.8509280524 -1.3872571159 0 0.2286948166 -3.2350667165 -1.449906581 0 0.952546359 -3.7156586837 0.1099527892