Gaussian 16 GINC-WATSON SGERVASONI NEW-compound opt6-31G** ES64L-G16RevA.03 4-Dec-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 24 24 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 174.09319999999997 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;4;5;6;1;2;3;14;15;16;17;18;19;20;21;22;23;24/rA:24nO0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:2.518,-.19,-1.058;-2.866,1.644,-.319;-.868,2.237,.383;-.038,-.424,.334;-1.145,-2.247,-.228;-1.686,1.343,.019;1.068,.419,.785;1.94,.918,-.371;.007,-1.774,.191;-1.279,.005,-.009;3.084,1.78,.146;-1.951,-1.143,-.356;1.217,-2.568,.484;1.683,-.207,1.442;.71,1.205,1.451;1.351,1.494,-1.094;3.716,2.112,-.685;2.709,2.662,.673;3.73,1.212,.824;-2.974,-1.238,-.691;1.997,-2.428,-.265;1.622,-2.356,1.477;.964,-3.635,.474;1.831,-.567,-1.633; g16 /usr/local/g16/l1.exe "/home/sgervasoni/secnidazole_0/geom/Gau-1771286.inp" -scrdir="/home/sgervasoni/secnidazole_0/geom/" NProcShared=48 Mem=54Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** 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 1 1 2 3 4 4 4 5 5 6 7 7 7 8 8 9 10 11 11 11 12 13 13 13 8 24 6 6 7 9 10 9 12 10 8 14 15 11 16 13 12 17 18 19 20 21 22 23 1.4261 0.972 1.2638 1.2652 1.4619 1.3583 1.3571 1.3139 1.3729 1.3988 1.5316 1.0962 1.0906 1.5228 1.0961 1.4766 1.3747 1.0955 1.0937 1.0953 1.0806 1.0904 1.0932 1.0966 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 8 7 7 9 9 2 2 3 4 4 4 8 8 14 1 1 1 7 7 11 4 4 5 4 4 6 8 8 8 17 17 18 5 5 10 9 9 9 21 21 22 1 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 24 9 10 10 12 3 10 10 8 14 15 14 15 15 7 11 16 11 16 16 5 13 13 6 12 12 17 18 19 18 19 19 10 20 20 21 22 23 22 23 23 107.4499 125.4871 125.9788 108.5339 104.7724 120.8165 119.6119 119.5716 112.6905 106.2616 110.8311 108.6022 114.3926 103.2799 109.9517 107.3893 107.9583 110.8478 111.2925 109.2783 111.2426 122.7306 126.0267 124.2895 104.2892 131.4213 110.3277 111.2523 111.0809 108.5961 106.6458 108.793 111.1618 120.9292 127.909 112.3852 112.3061 109.4101 109.5141 106.4805 106.4064 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 24 24 24 9 9 9 10 10 10 7 7 10 10 7 7 9 9 12 12 9 9 2 2 3 3 4 4 4 14 14 14 15 15 15 1 1 1 7 7 7 16 16 16 4 4 4 5 5 5 4 4 6 6 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 9 9 12 12 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 7 11 16 8 14 15 8 14 15 5 13 5 13 6 12 6 12 4 13 10 20 4 12 4 12 1 11 16 1 11 16 1 11 16 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 5 20 5 20 78.1197 -161.1877 -43.465 90.1187 -28.7057 -140.2365 -90.0195 151.1562 39.6254 179.843 -0.016 -0.0392 -179.8981 0.0703 -179.9012 179.9517 -0.0198 0.0799 179.9331 -0.0936 179.9807 -179.9661 -0.0029 0.0083 179.9716 -60.9099 -179.495 58.6624 56.5401 -62.045 176.1124 171.296 52.7109 -69.1317 58.4976 179.093 -59.5496 178.6224 -60.7823 60.5752 -58.3631 62.2322 -176.4103 -72.2212 51.7967 169.7171 107.9414 -128.0407 -10.1203 0.0704 179.9896 -179.8982 0.0209 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 24 1.00e+00 60 F Berny optimization. local minimum Step number 20 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00268 0.00323 0.00439 0.00524 0.01068 0.01609 0.01959 0.02193 0.02312 0.04021 0.04621 0.04804 0.05142 0.05330 0.05524 0.05634 0.05732 0.07229 0.07502 0.07702 0.09519 0.12007 0.13457 0.15516 0.15686 0.15790 0.15988 0.16005 0.16018 0.16063 0.16086 0.16528 0.19907 0.22846 0.24055 0.24737 0.25106 0.25389 0.26356 0.29592 0.30283 0.31062 0.33919 0.34109 0.34174 0.34182 0.34214 0.34389 0.34431 0.34633 0.34901 0.35089 0.36021 0.36967 0.39380 0.40390 0.44782 0.47679 0.50270 0.52895 0.53104 0.60678 0.60845 0.75513 0.78245 -2.99863412e-11 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.70407 1.82627 2.34245 2.34829 2.78084 2.57691 2.63127 2.53097 2.55747 2.66461 2.90745 2.06176 2.05683 2.87877 2.07260 2.81895 2.61281 2.06483 2.06676 2.06922 2.04075 2.06481 2.07093 2.06020 1.88889 2.19039 2.25473 1.83806 1.85055 2.15491 2.04265 2.08563 1.96865 1.86557 1.88918 1.91178 1.92818 1.89832 1.93447 1.87901 1.92117 1.92498 1.89168 1.91265 1.95706 2.16254 2.16351 2.19913 1.86303 2.22102 1.91815 1.93604 1.92903 1.89428 1.89092 1.89441 1.91607 2.15055 2.21655 1.93758 1.94432 1.89143 1.88628 1.91217 1.89147 1.43474 -2.74175 -0.65781 1.68780 -0.41436 -2.45647 -1.45052 2.73051 0.68840 -3.13918 0.01568 -0.00021 -3.12855 0.00147 3.14097 -3.13736 0.00213 -0.00183 3.12649 0.00319 3.13886 -3.09862 0.04550 0.04556 -3.09351 -1.02990 -3.10912 1.08019 1.04557 -1.03365 -3.12753 3.13636 1.05714 -1.03674 1.04601 3.14084 -1.04020 -3.12453 -1.02970 1.07245 -1.04334 1.05148 -3.12956 -0.92465 1.17850 -3.02537 2.23176 -1.94828 0.13103 -0.00336 -3.13875 3.13610 0.00071 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 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 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00003 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 2.70407 1.82627 2.34245 2.34829 2.78085 2.57690 2.63127 2.53097 2.55747 2.66461 2.90745 2.06176 2.05683 2.87877 2.07260 2.81895 2.61281 2.06483 2.06676 2.06922 2.04075 2.06481 2.07093 2.06020 1.88890 2.19039 2.25473 1.83806 1.85055 2.15491 2.04265 2.08563 1.96865 1.86557 1.88918 1.91178 1.92817 1.89832 1.93447 1.87901 1.92117 1.92498 1.89168 1.91265 1.95706 2.16254 2.16351 2.19913 1.86303 2.22102 1.91815 1.93604 1.92903 1.89428 1.89092 1.89441 1.91607 2.15055 2.21655 1.93758 1.94432 1.89143 1.88627 1.91217 1.89147 1.43473 -2.74176 -0.65782 1.68780 -0.41435 -2.45646 -1.45051 2.73052 0.68841 -3.13918 0.01567 -0.00022 -3.12856 0.00146 3.14097 -3.13737 0.00214 -0.00183 3.12650 0.00319 3.13886 -3.09863 0.04547 0.04554 -3.09354 -1.02989 -3.10911 1.08019 1.04558 -1.03365 -3.12752 3.13637 1.05715 -1.03673 1.04600 3.14083 -1.04021 -3.12453 -1.02971 1.07244 -1.04335 1.05147 -3.12956 -0.92463 1.17852 -3.02536 2.23177 -1.94827 0.13104 -0.00337 -3.13875 3.13611 0.00073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000050 0.000010 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.702196e-11 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 1 1 2 3 4 4 4 5 5 6 7 7 7 8 8 9 10 11 11 11 12 13 13 13 8 24 6 6 7 9 10 9 12 10 8 14 15 11 16 13 12 17 18 19 20 21 22 23 1.4309 0.9664 1.2396 1.2427 1.4716 1.3636 1.3924 1.3393 1.3534 1.41 1.5386 1.091 1.0884 1.5234 1.0968 1.4917 1.3826 1.0927 1.0937 1.095 1.0799 1.0927 1.0959 1.0902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 7 7 9 9 2 2 3 4 4 4 8 8 14 1 1 1 7 7 11 4 4 5 4 4 6 8 8 8 17 17 18 5 5 10 9 9 9 21 21 22 1 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 24 9 10 10 12 3 10 10 8 14 15 14 15 15 7 11 16 11 16 16 5 13 13 6 12 12 17 18 19 18 19 19 10 20 20 21 22 23 22 23 23 108.2257 125.5001 129.1864 105.3133 106.0285 123.467 117.0351 119.4977 112.7953 106.8894 108.2418 109.5371 110.4763 108.7656 110.8369 107.6593 110.0748 110.2932 108.3855 109.587 112.1312 123.9044 123.9598 126.001 106.7439 127.255 109.902 110.9267 110.5254 108.534 108.3415 108.5419 109.7827 123.2173 126.999 111.0151 111.4013 108.371 108.0756 109.5593 108.3731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 24 9 9 9 10 10 10 7 7 10 10 7 7 9 9 12 12 9 9 2 2 3 3 4 4 4 14 14 14 15 15 15 1 1 1 7 7 7 16 16 16 4 4 4 5 5 5 4 4 6 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 9 9 12 12 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 7 11 16 8 14 15 8 14 15 5 13 5 13 6 12 6 12 4 13 10 20 4 12 4 12 1 11 16 1 11 16 1 11 16 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 5 20 5 82.2044 -157.0909 -37.6899 96.7036 -23.7408 -140.7452 -83.1089 156.4467 39.4422 -179.8616 0.8982 -0.0123 -179.2524 0.0843 179.9641 -179.7575 0.1223 -0.1049 179.1348 0.1828 179.8432 -177.5377 2.6069 2.6105 -177.2449 -59.0088 -178.1394 61.8901 59.9068 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1.52938 1.54117 1.57261 1.60172 1.61727 1.62035 1.65206 1.67425 1.69539 1.71897 1.73959 1.76464 1.76819 1.79965 1.81159 1.82424 1.84488 1.85761 1.88320 1.89379 1.89735 1.92128 1.94790 1.95793 1.98288 2.00996 2.02605 2.03607 2.03950 2.04830 2.06289 2.06907 2.08504 2.10259 2.10926 2.11335 2.12125 2.12979 2.16948 2.17994 2.19424 2.23274 2.25887 2.26619 2.27044 2.30178 2.32377 2.34826 2.37034 2.39762 2.42949 2.45259 2.45549 2.46688 2.49193 2.52043 2.56106 2.56579 2.58333 2.60795 2.64000 2.65931 2.66678 2.67626 2.68570 2.68962 2.70495 2.70750 2.74953 2.76229 2.78967 2.81363 2.83833 2.86722 2.87316 2.89406 2.90142 2.90892 2.93315 2.98421 3.00100 3.04440 3.10035 3.14750 3.19707 3.24241 3.30089 3.33182 3.36832 3.42235 3.43484 3.44379 3.45975 3.50268 3.52585 3.53753 3.71674 3.92351 3.92636 4.02639 4.09406 4.21640 4.23665 4.31971 4.41157 4.53607 4.56101 4.63566 4.73984 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 O O O N N N C C C C C C C H H H H H H H H H H H -0.560686 -0.441042 -0.447836 -0.499979 -0.517067 0.332005 -0.050839 0.145487 0.473523 0.494277 -0.322906 0.075635 -0.393477 0.141481 0.154666 0.115781 0.121809 0.121864 0.119698 0.144199 0.154659 0.156265 0.148127 0.334357 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0629 -1.6479 1.2610 4.5621 -84.5955 -84.7577 -70.8495 4.1317 3.0253 -1.0399 -4.5279 -4.6901 9.2180 4.1317 3.0253 -1.0399 -23.7412 -2.5194 -3.8795 26.6025 -11.1455 13.5920 -7.4288 0.6063 4.9304 -4.2410 -1737.6692 -1269.2237 -199.4805 43.4156 15.6193 -58.6054 10.2623 -19.4674 25.8523 -497.9963 -310.9434 -228.9885 16.2301 -7.2076 -18.4370 0 -663.2236906 9.608E-9 8.417E-7 -3.3663899,-3.4869942,6.8533842,3.0718423,2.2492474,-0.7731439 C01 [X(C7H11N3O3)] 1.5984644 -0.6483406 0.4961268 -0.000000171 0.000001528 0.000000927 -0.000000010 -0.000000548 -0.000000673 0.000000024 0.000000427 0.000000939 -0.000001383 -0.000001249 -0.000001410 0.000000538 -0.000000574 -0.000001540 -0.000000415 -0.000000818 -0.000000454 0.000000006 0.000000129 0.000002038 0.000001275 -0.000000152 -0.000000441 0.000000324 0.000001120 -0.000000306 0.000000809 -0.000000742 -0.000001393 -0.000000699 -0.000000205 0.000001730 -0.000000363 0.000000343 -0.000000582 0.000000122 -0.000000520 -0.000001265 -0.000000597 -0.000000359 0.000000219 -0.000000300 -0.000000688 0.000000162 -0.000000053 0.000000494 0.000000933 0.000000072 0.000000794 0.000001861 -0.000000569 0.000000212 0.000001782 -0.000000271 0.000000396 0.000001499 0.000000353 -0.000000247 -0.000001791 0.000000297 0.000000469 -0.000000337 -0.000000047 -0.000000612 -0.000000780 0.000000455 0.000000031 -0.000001232 0.000000603 0.000000769 0.000000114 174.09319999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;4;5;6;1;2;3;14;15;16;17;18;19;20;21;22;23;24/rA:24nO0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4633,-.0699,-1.2101;-2.9161,1.488,-.3871;-.955,2.2511,.2055;.0125,-.4154,.367;-1.1746,-2.2416,-.1672;-1.7309,1.3191,-.0656;1.1561,.402,.8023;1.9597,.9784,-.3763;.0074,-1.7745,.2553;-1.2635,-.0103,-.0159;3.153,1.7742,.1369;-1.9667,-1.1572,-.3347;1.1768,-2.6406,.5832;1.799,-.2454,1.4004;.7804,1.2038,1.4353;1.3006,1.6364,-.9555;3.7091,2.1949,-.7043;2.827,2.5942,.783;3.8283,1.1284,.7079;-2.9899,-1.2188,-.6747;2.0718,-2.3082,.0519;1.3947,-2.6286,1.6571;.9387,-3.664,.2923;1.7582,-.342,-1.8124; Gaussian 16 GINC-WATSON SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(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 0 174.09319999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;4;5;6;1;2;3;14;15;16;17;18;19;20;21;22;23;24/rA:24nO0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4633,-.0699,-1.2101;-2.9161,1.488,-.3871;-.955,2.2511,.2055;.0125,-.4154,.3669;-1.1746,-2.2416,-.1672;-1.7309,1.3191,-.0656;1.1561,.402,.8023;1.9597,.9784,-.3763;.0074,-1.7745,.2553;-1.2635,-.0103,-.0159;3.153,1.7742,.1369;-1.9667,-1.1572,-.3347;1.1768,-2.6406,.5832;1.799,-.2454,1.4004;.7804,1.2038,1.4353;1.3006,1.6364,-.9555;3.7091,2.1949,-.7043;2.827,2.5942,.783;3.8283,1.1284,.7079;-2.9899,-1.2188,-.6747;2.0718,-2.3082,.0519;1.3947,-2.6286,1.6571;.9387,-3.664,.2923;1.7582,-.342,-1.8124; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 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 1 1 2 3 4 4 4 5 5 6 7 7 7 8 8 9 10 11 11 11 12 13 13 13 8 24 6 6 7 9 10 9 12 10 8 14 15 11 16 13 12 17 18 19 20 21 22 23 1.4309 0.9664 1.2396 1.2427 1.4716 1.3636 1.3924 1.3393 1.3534 1.41 1.5386 1.091 1.0884 1.5234 1.0968 1.4917 1.3826 1.0927 1.0937 1.095 1.0799 1.0927 1.0959 1.0902 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 8 7 7 9 9 2 2 3 4 4 4 8 8 14 1 1 1 7 7 11 4 4 5 4 4 6 8 8 8 17 17 18 5 5 10 9 9 9 21 21 22 1 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 24 9 10 10 12 3 10 10 8 14 15 14 15 15 7 11 16 11 16 16 5 13 13 6 12 12 17 18 19 18 19 19 10 20 20 21 22 23 22 23 23 108.2257 125.5001 129.1864 105.3133 106.0285 123.467 117.0351 119.4977 112.7953 106.8894 108.2418 109.5371 110.4763 108.7656 110.8369 107.6593 110.0748 110.2932 108.3855 109.587 112.1312 123.9044 123.9598 126.001 106.7439 127.255 109.902 110.9267 110.5254 108.534 108.3415 108.5419 109.7827 123.2173 126.999 111.0151 111.4013 108.371 108.0756 109.5593 108.3731 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 24 24 24 9 9 9 10 10 10 7 7 10 10 7 7 9 9 12 12 9 9 2 2 3 3 4 4 4 14 14 14 15 15 15 1 1 1 7 7 7 16 16 16 4 4 4 5 5 5 4 4 6 6 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 9 9 12 12 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 7 11 16 8 14 15 8 14 15 5 13 5 13 6 12 6 12 4 13 10 20 4 12 4 12 1 11 16 1 11 16 1 11 16 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 5 20 5 20 82.2044 -157.0909 -37.6899 96.7036 -23.7408 -140.7452 -83.1089 156.4467 39.4422 -179.8616 0.8982 -0.0123 -179.2524 0.0843 179.9641 -179.7575 0.1223 -0.1049 179.1348 0.1828 179.8432 -177.5377 2.6069 2.6105 -177.2449 -59.0088 -178.1394 61.8901 59.9068 -59.2238 -179.1943 179.7004 60.5698 -59.4007 59.9319 179.9566 -59.5992 -179.0222 -58.9975 61.4467 -59.7792 60.2455 -179.3103 -52.9783 67.5231 -173.3411 127.8704 -111.6283 7.5075 -0.1926 -179.8369 179.6852 0.0409 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. 0.00182 0.00224 0.00280 0.00379 0.00538 0.00681 0.00984 0.01492 0.02041 0.02371 0.04112 0.04220 0.04367 0.04520 0.04612 0.05091 0.05467 0.05734 0.05768 0.05982 0.06617 0.08260 0.10786 0.11811 0.12136 0.12528 0.12595 0.13357 0.13731 0.14530 0.14957 0.16156 0.16957 0.18426 0.19104 0.19439 0.20821 0.22077 0.23808 0.24553 0.27232 0.28037 0.29584 0.31358 0.32566 0.32804 0.33656 0.33902 0.33981 0.34283 0.34731 0.34790 0.35141 0.35341 0.35734 0.37144 0.37515 0.38695 0.41810 0.44266 0.46130 0.52474 0.52668 0.54865 0.56832 0.72998 Angle between quadratic step and forces= 69.89 degrees. 1 2 0.00001652 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.70407 1.82627 2.34245 2.34829 2.78084 2.57691 2.63127 2.53097 2.55747 2.66461 2.90745 2.06176 2.05683 2.87877 2.07260 2.81895 2.61281 2.06483 2.06676 2.06922 2.04075 2.06481 2.07093 2.06020 1.88889 2.19039 2.25473 1.83806 1.85055 2.15491 2.04265 2.08563 1.96865 1.86557 1.88918 1.91178 1.92818 1.89832 1.93447 1.87901 1.92117 1.92498 1.89168 1.91265 1.95706 2.16254 2.16351 2.19913 1.86303 2.22102 1.91815 1.93604 1.92903 1.89428 1.89092 1.89441 1.91607 2.15055 2.21655 1.93758 1.94432 1.89143 1.88628 1.91217 1.89147 1.43474 -2.74175 -0.65781 1.68780 -0.41436 -2.45647 -1.45052 2.73051 0.68840 -3.13918 0.01568 -0.00021 -3.12855 0.00147 3.14097 -3.13736 0.00213 -0.00183 3.12649 0.00319 3.13886 -3.09862 0.04550 0.04556 -3.09351 -1.02990 -3.10912 1.08019 1.04557 -1.03365 -3.12753 3.13636 1.05714 -1.03674 1.04601 3.14084 -1.04020 -3.12453 -1.02970 1.07245 -1.04334 1.05148 -3.12956 -0.92465 1.17850 -3.02537 2.23176 -1.94828 0.13103 -0.00336 -3.13875 3.13610 0.00071 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 -0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 -0.00006 -0.00004 -0.00007 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00002 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 -0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 -0.00006 -0.00004 -0.00007 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00002 0.00002 2.70407 1.82627 2.34245 2.34829 2.78085 2.57690 2.63127 2.53097 2.55747 2.66461 2.90745 2.06176 2.05683 2.87877 2.07260 2.81895 2.61281 2.06483 2.06676 2.06922 2.04075 2.06481 2.07093 2.06020 1.88890 2.19039 2.25473 1.83806 1.85055 2.15491 2.04265 2.08563 1.96865 1.86557 1.88918 1.91179 1.92817 1.89832 1.93447 1.87901 1.92117 1.92498 1.89168 1.91265 1.95706 2.16254 2.16351 2.19913 1.86303 2.22102 1.91815 1.93604 1.92904 1.89427 1.89092 1.89441 1.91607 2.15055 2.21655 1.93758 1.94432 1.89143 1.88627 1.91217 1.89147 1.43472 -2.74177 -0.65783 1.68781 -0.41434 -2.45645 -1.45051 2.73053 0.68841 -3.13918 0.01566 -0.00022 -3.12856 0.00145 3.14097 -3.13738 0.00214 -0.00183 3.12651 0.00319 3.13886 -3.09865 0.04543 0.04552 -3.09357 -1.02989 -3.10912 1.08019 1.04558 -1.03365 -3.12753 3.13637 1.05715 -1.03673 1.04600 3.14082 -1.04021 -3.12453 -1.02971 1.07244 -1.04336 1.05147 -3.12957 -0.92462 1.17852 -3.02535 2.23177 -1.94827 0.13104 -0.00337 -3.13875 3.13612 0.00073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000109 0.000017 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -6.612537e-11 6-31G(d,p) (6D, 7F) 24 24 24 1.00e+00 60 F 0.000000 5.660567 0.000000 4.367515 2.186234 0.000000 2.934769 3.573250 2.841177 0.000000 4.363252 4.122092 4.513523 2.242633 0.000000 4.564030 1.239569 1.242659 2.497031 3.605411 0.000000 2.445600 4.379100 2.869087 1.471559 3.655193 3.151032 0.000000 1.430933 4.902419 3.233235 2.507395 4.498461 3.719356 1.538556 0.000000 3.329307 4.427575 4.139308 1.363639 1.339330 3.563031 2.521025 3.433482 0.000000 3.913895 2.261349 2.293028 1.392407 2.238275 1.410050 2.587199 3.390676 2.191168 0.000000 2.385538 6.098442 4.136153 3.835446 5.911655 4.909292 2.512690 1.523378 4.743648 4.765876 0.000000 4.644702 2.810926 3.596134 2.227052 1.353352 2.502068 3.670917 4.469851 2.150891 1.382638 5.918411 0.000000 3.388143 5.893992 5.349416 2.520734 2.500228 4.955369 3.050597 3.825047 1.491722 3.637708 4.857537 3.595112 0.000000 2.699353 5.332217 3.904476 2.070927 3.909518 4.130096 1.091037 2.163385 2.618972 3.382347 2.740211 4.245335 2.606148 0.000000 3.384092 4.131117 2.370800 2.086360 4.273262 2.927939 1.088426 2.173349 3.295427 2.785204 2.764146 4.031628 3.957635 1.771743 0.000000 2.080352 4.257476 2.610305 2.760134 4.667684 3.175369 2.152797 1.096771 3.843522 3.188938 2.154952 4.343413 4.547092 3.056167 2.484722 0.000000 2.633843 6.670381 4.752333 4.650459 6.619804 5.546979 3.464465 2.155888 5.511769 5.483047 1.092663 6.602151 5.608285 3.746152 3.760005 2.485118 0.000000 3.346935 5.964555 3.841132 4.141568 6.348289 4.808378 2.756487 2.169559 5.226274 4.914636 1.093681 6.188874 5.492440 3.082467 2.558763 2.503929 1.774759 0.000000 2.641529 6.842153 4.938840 4.130405 6.095210 5.615996 2.770817 2.165501 4.819832 5.267523 1.094983 6.316110 4.609978 2.546567 3.134377 3.068216 1.773667 1.776730 0.000000 5.598514 2.723084 4.117788 3.277884 2.144544 2.897802 4.690126 5.423599 3.187062 2.207954 6.881303 1.079919 4.578753 5.309159 4.953408 5.161356 7.518701 7.106342 7.342235 0.000000 2.599187 6.283591 5.474705 2.814777 3.254459 5.256650 2.957528 3.316260 2.141996 4.050887 4.224024 4.217124 1.092650 2.479499 3.989446 4.143606 4.850828 5.013839 3.914837 5.228335 0.000000 3.988682 6.301498 5.607132 2.910927 3.174756 5.321878 3.157915 4.179057 2.149245 4.089129 4.978719 4.175150 1.095891 2.430824 3.887671 5.002518 5.848012 5.485762 4.575885 5.162338 1.771417 0.000000 4.183194 6.470236 6.211417 3.378858 2.588419 5.664483 4.103614 4.800135 2.106871 4.277185 5.873815 3.888228 1.090211 3.695213 5.002674 5.457306 6.557084 6.555289 5.611595 4.727288 1.783267 1.772771 0.000000 0.966422 5.218247 4.261216 2.793329 3.862178 4.240873 2.784371 1.961266 3.064750 3.531086 3.197483 4.089398 3.370503 3.214501 3.727358 2.204058 3.386728 4.062021 3.577599 4.960588 2.727553 4.171085 4.017040 0.000000 1.0021520 0.7314797 0.4673286 1 -663.223690630 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=543860570. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.31D-14 1.33D-09 XBig12= 1.93D+02 1.06D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.31D-14 1.33D-09 XBig12= 6.69D+01 3.74D+00. 72 vectors produced by pass 2 Test12= 1.31D-14 1.33D-09 XBig12= 4.17D-01 9.77D-02. 72 vectors produced by pass 3 Test12= 1.31D-14 1.33D-09 XBig12= 1.75D-03 7.35D-03. 72 vectors produced by pass 4 Test12= 1.31D-14 1.33D-09 XBig12= 3.96D-06 2.48D-04. 47 vectors produced by pass 5 Test12= 1.31D-14 1.33D-09 XBig12= 4.43D-09 7.60D-06. 13 vectors produced by pass 6 Test12= 1.31D-14 1.33D-09 XBig12= 4.14D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 1.31D-14 1.33D-09 XBig12= 3.72D-15 7.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 423 with 75 vectors. Isotropic polarizability for W= 0.000000 137.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT5021.300S Thu Dec 4 16:07:49 2025 -14.33885 -10.27628 -10.27510 -10.24807 -10.23753 -10.23723 -10.19801 -10.18071 -1.22755 -1.05285 -1.04664 -1.02537 -0.91139 -0.83678 -0.78364 -0.76012 -0.71357 -0.67766 -0.61510 -0.60724 -0.57474 -0.55663 -0.54296 -0.52909 -0.51419 -0.50190 -0.48622 -0.46163 -0.44099 -0.42083 -0.41230 -0.40620 -0.40082 -0.39880 -0.38967 -0.37529 -0.33725 -0.32187 -0.31443 -0.30681 -0.30163 -0.29114 -0.27618 -0.25390 -0.09187 0.01655 0.05822 0.07308 0.10092 0.10649 0.12252 0.13369 0.14979 0.15659 0.16305 0.17325 0.17616 0.18542 0.18954 0.19673 0.20888 0.22549 0.23997 0.24032 0.25260 0.25457 0.28476 0.30879 0.36490 0.38582 0.45123 0.48552 0.49268 0.50341 0.51985 0.52845 0.53983 0.54195 0.55580 0.56059 0.57802 0.61014 0.61215 0.62944 0.64166 0.64704 0.66554 0.66636 0.69011 0.70796 0.73015 0.75608 0.76851 0.77636 0.78324 0.78763 0.81220 0.81921 0.83132 0.83981 0.84871 0.86681 0.86976 0.87896 0.89122 0.90442 0.91486 0.92596 0.94801 0.96092 0.96599 0.97725 0.98611 1.00827 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4.31971 4.41157 4.53607 4.56101 4.63566 4.73984 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 O O O N N N C C C C C C C H H H H H H H H H H H -0.560686 -0.441042 -0.447837 -0.499980 -0.517066 0.332006 -0.050839 0.145487 0.473523 0.494277 -0.322907 0.075636 -0.393477 0.141481 0.154666 0.115781 0.121809 0.121864 0.119698 0.144199 0.154659 0.156265 0.148127 0.334357 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N N N C C C C C C C -0.226329 -0.441042 -0.447837 -0.499980 -0.517066 0.332006 0.245307 0.261268 0.473523 0.494277 0.040464 0.219835 0.065575 0.00000 153.897 -9.457 173.165 19.409 1.853 86.756 187.266 -7.625 221.048 26.835 7.368 104.170 -7.3414 -0.0007 0.0002 0.0003 4.6726 12.9939 54.6752 66.5914 84.4387 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.5687 66.5213 84.4334 108.0238 140.9981 177.8456 213.2129 228.1192 263.4515 290.1643 309.2863 321.0658 335.5676 393.9942 429.4646 468.3006 489.9874 576.8959 611.0933 681.1908 700.3901 750.4673 784.7780 830.8037 847.9700 891.2786 914.4066 944.7634 987.5301 1024.1846 1061.3884 1068.5190 1128.5013 1158.8912 1185.7323 1215.2582 1257.4161 1294.2754 1300.7391 1343.0310 1379.8626 1402.0965 1407.3243 1414.0460 1426.2653 1442.8256 1466.8731 1481.0989 1485.6187 1490.7359 1505.2104 1509.1865 1511.3115 1550.1626 1578.1976 3051.8337 3054.0245 3055.2832 3114.3099 3125.0486 3127.1515 3139.8542 3170.2610 3179.5766 3280.9689 3821.9448 8.6831 3.2855 5.6150 5.5591 4.8349 1.0349 2.9289 1.2426 5.5889 3.6238 2.8835 1.2898 2.7793 4.6891 3.9680 2.0940 3.5747 4.6108 4.3729 4.4769 4.8150 10.6117 4.4588 10.5773 2.6776 1.4248 1.7014 2.0609 2.5295 1.6800 1.9898 1.5329 2.2937 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