Gaussian 16 GINC-ENVY SGERVASONI NEW-compound opt6-31G** ES64L-G16RevA.03 3-Dec-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 17 17 (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 146.07979999999998 -1 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;4;1;2;3;12;13;14;15;16;17/rA:17nO0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.67,-2.18,-.187;2.557,1.437,-.477;2.836,-.609,.474;-3.568,.082,.004;.631,.208,.033;-.03,-1.015,-.082;-2.158,.124,.014;-1.424,-1.057,-.092;-.103,1.39,.138;-1.497,1.348,.128;2.086,.273,.046;.221,-3.013,-.265;-4.104,.946,.081;-3.876,-.556,.738;-1.946,-2.025,-.182;.419,2.357,.229;-2.078,2.282,.212; g16 /usr/local/g16/l1.exe "/home/sgervasoni/para-aminosalicylic_acid_-1/geom/Gau-2150472.inp" -scrdir="/home/sgervasoni/para-aminosalicylic_acid_-1/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 1 1 2 3 4 4 4 5 5 5 6 7 7 8 9 9 10 6 12 11 11 7 13 14 6 9 11 8 8 10 15 10 16 17 1.3632 0.9495 1.3602 1.2343 1.4107 1.0197 1.0201 1.3949 1.3953 1.4565 1.3947 1.3945 1.3957 1.1035 1.3947 1.1027 1.1032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 7 13 6 6 9 1 1 5 4 4 8 6 6 7 5 5 10 7 7 9 2 2 3 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 14 14 9 11 11 5 8 8 8 10 10 7 15 15 10 16 16 9 17 17 3 5 5 120.881 119.977 108.379 108.4749 119.9759 120.8789 119.1452 120.8172 119.1417 120.041 120.0223 120.0033 119.9743 120.0024 119.9892 120.0083 119.983 120.0053 120.0117 120.0233 119.9521 120.0246 122.3023 112.3745 125.3231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 13 13 14 14 9 9 11 11 6 6 11 11 6 6 9 9 1 1 5 5 4 4 10 10 4 4 8 8 5 5 16 16 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 6 6 7 7 7 7 6 6 6 6 9 9 9 9 11 11 11 11 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 5 8 8 10 8 10 1 8 1 8 10 16 10 16 2 3 2 3 7 15 7 15 6 15 6 15 9 17 9 17 7 17 7 17 179.9773 -0.0865 -179.9643 -0.06 54.7863 -125.3094 179.9315 -0.0041 -0.0928 179.9716 0.0041 179.9955 -179.972 0.0194 149.9929 -29.9559 -30.0312 150.02 -179.9842 0.124 -0.0475 -179.9393 -179.9967 -0.1049 0.0989 179.9908 179.9967 0.1058 -0.099 -179.9898 0.0474 179.9382 -179.944 -0.0532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 17 1.00e+00 60 F Berny optimization. local minimum Step number 16 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00437 0.00502 0.00935 0.01863 0.02031 0.02082 0.02153 0.02159 0.02167 0.02211 0.02253 0.02443 0.03996 0.12556 0.14150 0.15793 0.15956 0.16023 0.16055 0.17739 0.21156 0.21232 0.23273 0.24015 0.25361 0.25704 0.26929 0.32611 0.33242 0.33317 0.34436 0.36976 0.41035 0.42196 0.42637 0.44055 0.44301 0.44524 0.46549 0.47070 0.48177 0.53024 0.57331 0.64345 0.90004 -4.63218584e-11 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 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 2.59024 1.82943 2.39075 2.37998 2.64213 1.91313 1.91325 2.67069 2.65241 2.90807 2.64917 2.64916 2.65686 2.05833 2.62699 2.05086 2.05434 1.88263 1.99311 1.99945 1.93278 2.02325 2.19922 2.06056 2.09733 2.07266 2.11302 2.10549 2.11339 2.06280 2.12073 2.08049 2.08196 2.16224 2.02369 2.09726 2.08417 2.09207 2.10694 2.20820 2.01418 2.06053 -3.09356 0.02813 2.73455 -0.46702 0.47935 -2.72222 3.11092 -0.01030 -0.05002 3.11194 0.01939 -3.12206 -3.10447 0.03727 2.85237 -0.31299 -0.30894 2.80888 -3.12605 0.01207 -0.00455 3.13358 3.09459 -0.04353 0.01126 -3.12685 -3.08580 0.05303 -0.00275 3.13608 -0.01315 3.13123 3.12829 -0.01051 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -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 -0.00001 -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 -0.00001 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 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.59024 1.82943 2.39075 2.37998 2.64213 1.91314 1.91325 2.67069 2.65242 2.90807 2.64917 2.64916 2.65686 2.05833 2.62699 2.05086 2.05434 1.88263 1.99310 1.99945 1.93278 2.02325 2.19923 2.06056 2.09733 2.07266 2.11302 2.10549 2.11339 2.06280 2.12073 2.08049 2.08196 2.16225 2.02368 2.09726 2.08417 2.09207 2.10694 2.20820 2.01418 2.06053 -3.09357 0.02812 2.73455 -0.46702 0.47936 -2.72221 3.11092 -0.01030 -0.05002 3.11194 0.01939 -3.12206 -3.10447 0.03727 2.85237 -0.31299 -0.30894 2.80888 -3.12605 0.01207 -0.00455 3.13358 3.09459 -0.04353 0.01127 -3.12685 -3.08579 0.05303 -0.00275 3.13608 -0.01315 3.13123 3.12829 -0.01051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000014 0.000004 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.141171e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 3 4 4 4 5 5 5 6 7 7 8 9 9 10 6 12 11 11 7 13 14 6 9 11 8 8 10 15 10 16 17 1.3707 0.9681 1.2651 1.2594 1.3982 1.0124 1.0124 1.4133 1.4036 1.5389 1.4019 1.4019 1.4059 1.0892 1.3901 1.0853 1.0871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 7 13 6 6 9 1 1 5 4 4 8 6 6 7 5 5 10 7 7 9 2 2 3 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 14 14 9 11 11 5 8 8 8 10 10 7 15 15 10 16 16 9 17 17 3 5 5 107.8669 114.1966 114.5603 110.7402 115.9235 126.0063 118.0614 120.1682 118.7548 121.067 120.6355 121.0885 118.1898 121.5086 119.2034 119.2877 123.8874 115.9486 120.1639 119.4142 119.867 120.7187 126.5204 115.404 118.0595 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 13 13 14 14 9 9 11 11 6 6 11 11 6 6 9 9 1 1 5 5 4 4 10 10 4 4 8 8 5 5 16 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 6 6 7 7 7 7 6 6 6 6 9 9 9 9 11 11 11 11 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 5 8 8 10 8 10 1 8 1 8 10 16 10 16 2 3 2 3 7 15 7 15 6 15 6 15 9 17 9 17 7 17 7 -177.2477 1.612 156.6781 -26.758 27.4647 -155.9714 178.2427 -0.5902 -2.8659 178.3012 1.1108 -178.8808 -177.8729 2.1354 163.429 -17.9329 -17.7009 160.9372 -179.1095 0.6917 -0.2604 179.5407 177.307 -2.494 0.6454 -179.1556 -176.8031 3.0384 -0.1574 179.6842 -0.7535 179.4064 179.2379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.07979999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;4;1;2;3;12;13;14;15;16;17/rA:17nO0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.67,-2.18,-.187;2.557,1.437,-.477;2.836,-.609,.474;-3.568,.082,.004;.631,.208,.033;-.03,-1.015,-.082;-2.158,.124,.014;-1.424,-1.057,-.092;-.103,1.39,.138;-1.497,1.348,.128;2.086,.273,.046;.221,-3.013,-.265;-4.104,.946,.081;-3.876,-.556,.738;-1.946,-2.025,-.182;.419,2.357,.229;-2.078,2.282,.212; 0.000000 4.089934 0.000000 2.756178 2.273402 0.000000 4.807678 6.291503 6.458297 0.000000 2.398430 2.340944 2.392487 4.200990 0.000000 1.363176 3.586209 2.947529 3.705165 1.394946 0.000000 3.653273 4.918971 5.068424 1.410661 2.790329 2.415558 0.000000 2.378022 4.713451 4.320724 2.429665 2.416376 1.394668 1.394544 0.000000 3.667159 2.730574 3.570241 3.706082 1.395315 2.416144 2.416849 2.790296 0.000000 4.152336 4.099861 4.767017 2.430468 2.415990 2.789258 1.395741 2.416144 1.394668 0.000000 2.841928 1.360245 1.234345 5.657381 1.456509 2.480481 4.246735 3.756068 2.459243 3.741689 0.000000 0.949513 5.030342 3.628162 4.899786 3.260636 2.022002 3.946929 2.561619 4.433260 4.703647 3.791140 0.000000 5.712686 6.702340 7.122926 1.019667 4.792408 4.524330 2.113549 3.350274 4.025964 2.638231 6.226576 5.873587 0.000000 4.915192 6.843374 6.717399 1.020129 4.625340 3.959141 1.984465 2.636703 4.287475 3.107564 6.059006 4.881421 1.655185 0.000000 2.620593 5.687660 5.030200 2.665507 3.416642 2.168215 2.168308 1.103453 3.893748 3.416845 4.646484 2.383049 3.681436 2.594082 0.000000 4.562940 2.432258 3.833937 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-0.052762431 0.024737095 0.003420024 -0.022789604 0.011947578 -0.008653674 -0.017713824 0.006326041 -0.000223363 -0.006827263 0.004318450 -0.025305196 -0.022339543 0.002621142 -0.013468786 0.013788771 0.000574618 -0.009379310 -0.009825452 -0.000850348 -0.013986233 0.007272860 -0.002030399 0.005238935 0.018057225 -0.000282127 0.058991157 0.091718299 -0.040260113 -0.024862440 -0.003388331 -0.000831854 0.013546509 0.000248333 0.001727209 -0.005751617 0.001028508 -0.007014169 0.004406187 0.009452155 0.000072660 -0.002608175 -0.014298861 -0.002106977 0.004440684 -0.009634316 0.000180550 0.091718299 0.021628016 4 -550.935127626 PT12677.900S Wed Dec 3 10:08:41 2025 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N C C C C C C C H H H H H H -0.581127 -0.749206 -0.622839 -0.692408 0.051470 0.282955 0.249444 -0.180935 -0.137576 -0.152430 0.406672 0.332497 0.271019 0.272617 0.084576 0.086733 0.078538 -1.00000 -10.23380 -10.22124 -10.17064 -10.17046 -10.16608 -10.15835 -1.04339 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1.99919 2.02291 2.04178 2.09308 2.10478 2.12093 2.13811 2.19220 2.22788 2.24182 2.28026 2.31822 2.33362 2.36320 2.36718 2.38143 2.39762 2.44053 2.45606 2.45854 2.48515 2.51738 2.54409 2.56891 2.58638 2.61080 2.62009 2.67005 2.70807 2.71065 2.72519 2.74993 2.77723 2.81331 2.85682 2.87579 2.93745 2.96354 2.98916 3.01355 3.11020 3.14784 3.16211 3.22626 3.28785 3.32508 3.35217 3.45294 3.50845 3.54322 3.79630 3.89783 4.05691 4.08460 4.14545 4.16588 4.25632 4.38498 4.43501 4.52176 4.56689 4.85790 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N C C C C C C C H H H H H H -0.567895 -0.669274 -0.660593 -0.679596 0.007787 0.247389 0.255690 -0.194188 -0.153270 -0.146824 0.445336 0.328198 0.275364 0.274659 0.083004 0.077932 0.076283 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -16.3529 -3.1209 1.0786 16.6829 -94.6066 -63.2584 -66.3603 -1.3176 -6.3285 3.0705 -19.8648 11.4834 8.3814 -1.3176 -6.3285 3.0705 -157.4949 -34.3985 -2.4117 -39.3390 -12.6276 19.5405 6.4266 -2.3513 0.1100 4.1781 -1773.0556 -512.7999 -70.9500 -42.1766 -104.3005 -16.8274 10.1901 2.5502 -2.0710 -402.4461 -295.6106 -115.9611 19.5604 2.8734 -1.8304 0 -550.9351276 6.743E-9 6.279E-6 -14.7690257,8.5376242,6.2314015,-0.9795939,-4.7050545,2.2828621 C01 [X(C7H6N1O3)] -6.4676757 -1.269591 0.4513704 -0.000005404 -0.000002051 -0.000003045 0.000004226 -0.000008097 0.000017303 -0.000001156 -0.000011009 0.000011247 0.000000297 0.000007279 -0.000010729 0.000002502 -0.000003982 0.000005611 -0.000000228 -0.000001726 -0.000001072 0.000000796 0.000001844 -0.000004603 -0.000003218 0.000003237 -0.000006271 0.000001695 -0.000000908 0.000006654 0.000003978 0.000002649 0.000001540 -0.000001791 -0.000003274 0.000010306 -0.000005793 -0.000000643 -0.000007393 0.000000667 0.000006622 -0.000008657 -0.000002903 0.000006671 -0.000014111 -0.000004100 0.000003234 -0.000011381 0.000005560 -0.000002716 0.000011640 0.000004871 0.000002869 0.000002962 146.07979999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;4;1;2;3;12;13;14;15;16;17/rA:17nO0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.6469,-2.2026,-.1458;2.6379,1.5197,-.2565;2.9018,-.6395,.3362;-3.5831,.0981,.0102;.6767,.2058,.0016;-.0321,-1.0157,-.0503;-2.1861,.14,.0476;-1.4336,-1.0403,-.03;-.1076,1.3684,.0603;-1.4974,1.3649,.0914;2.2074,.3634,.0231;-.0063,-2.914,-.2123;-4.0337,.9009,.4313;-3.9877,-.7629,.3566;-1.9491,-1.9986,-.0789;.436,2.3074,.081;-2.0539,2.2972,.1465; Gaussian 16 GINC-ENVY 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 0 146.07979999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;4;1;2;3;12;13;14;15;16;17/rA:17nO0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.6469,-2.2026,-.1458;2.6379,1.5197,-.2565;2.9018,-.6395,.3362;-3.5831,.0981,.0102;.6767,.2058,.0016;-.0321,-1.0157,-.0503;-2.1861,.14,.0476;-1.4336,-1.0403,-.03;-.1076,1.3684,.0603;-1.4974,1.3649,.0914;2.2074,.3634,.0231;-.0063,-2.914,-.2123;-4.0337,.9009,.4313;-3.9877,-.7629,.3566;-1.9491,-1.9986,-.0789;.436,2.3074,.081;-2.0539,2.2972,.1465; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 3 4 4 4 5 5 5 6 7 7 8 9 9 10 6 12 11 11 7 13 14 6 9 11 8 8 10 15 10 16 17 1.3707 0.9681 1.2651 1.2594 1.3982 1.0124 1.0124 1.4133 1.4036 1.5389 1.4019 1.4019 1.4059 1.0892 1.3901 1.0853 1.0871 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 7 7 13 6 6 9 1 1 5 4 4 8 6 6 7 5 5 10 7 7 9 2 2 3 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 14 14 9 11 11 5 8 8 8 10 10 7 15 15 10 16 16 9 17 17 3 5 5 107.8669 114.1966 114.5603 110.7402 115.9235 126.0063 118.0614 120.1682 118.7548 121.067 120.6355 121.0885 118.1898 121.5086 119.2034 119.2877 123.8874 115.9486 120.1639 119.4142 119.867 120.7187 126.5204 115.404 118.0595 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 12 13 13 14 14 9 9 11 11 6 6 11 11 6 6 9 9 1 1 5 5 4 4 10 10 4 4 8 8 5 5 16 16 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 6 6 7 7 7 7 6 6 6 6 9 9 9 9 11 11 11 11 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 5 8 8 10 8 10 1 8 1 8 10 16 10 16 2 3 2 3 7 15 7 15 6 15 6 15 9 17 9 17 7 17 7 17 -177.2477 1.612 156.6781 -26.758 27.4647 -155.9714 178.2427 -0.5902 -2.8659 178.3012 1.1108 -178.8808 -177.8729 2.1354 163.429 -17.9329 -17.7009 160.9372 -179.1095 0.6917 -0.2604 179.5407 177.307 -2.494 0.6454 -179.1556 -176.8031 3.0384 -0.1574 179.6842 -0.7535 179.4064 179.2379 -0.6023 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00424 0.00532 0.00810 0.01541 0.01550 0.01619 0.01894 0.01908 0.02161 0.02339 0.02707 0.02838 0.03317 0.10713 0.11710 0.11974 0.12315 0.13483 0.15260 0.17264 0.17647 0.18306 0.18976 0.19900 0.20276 0.21111 0.24390 0.28527 0.34221 0.35029 0.35627 0.35913 0.37924 0.40008 0.40593 0.44054 0.45320 0.46347 0.46696 0.46828 0.47423 0.50979 0.51973 0.56735 0.74367 Angle between quadratic step and forces= 59.83 degrees. 1 2 0.00000448 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 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 2.59024 1.82943 2.39075 2.37998 2.64213 1.91313 1.91325 2.67069 2.65241 2.90807 2.64917 2.64916 2.65686 2.05833 2.62699 2.05086 2.05434 1.88263 1.99311 1.99945 1.93278 2.02325 2.19922 2.06056 2.09733 2.07266 2.11302 2.10549 2.11339 2.06280 2.12073 2.08049 2.08196 2.16224 2.02369 2.09726 2.08417 2.09207 2.10694 2.20820 2.01418 2.06053 -3.09356 0.02813 2.73455 -0.46702 0.47935 -2.72222 3.11092 -0.01030 -0.05002 3.11194 0.01939 -3.12206 -3.10447 0.03727 2.85237 -0.31299 -0.30894 2.80888 -3.12605 0.01207 -0.00455 3.13358 3.09459 -0.04353 0.01126 -3.12685 -3.08580 0.05303 -0.00275 3.13608 -0.01315 3.13123 3.12829 -0.01051 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 -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 -0.00001 -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 0.00000 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 -0.00001 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 -0.00001 -0.00002 -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 -0.00001 -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 2.59024 1.82943 2.39075 2.37998 2.64213 1.91314 1.91325 2.67069 2.65242 2.90806 2.64917 2.64916 2.65686 2.05833 2.62699 2.05086 2.05434 1.88263 1.99310 1.99945 1.93278 2.02325 2.19923 2.06056 2.09733 2.07266 2.11302 2.10549 2.11339 2.06280 2.12073 2.08049 2.08196 2.16224 2.02368 2.09726 2.08417 2.09207 2.10694 2.20820 2.01418 2.06053 -3.09357 0.02812 2.73454 -0.46703 0.47936 -2.72221 3.11092 -0.01030 -0.05002 3.11194 0.01939 -3.12206 -3.10447 0.03727 2.85237 -0.31300 -0.30894 2.80888 -3.12605 0.01207 -0.00455 3.13357 3.09459 -0.04353 0.01127 -3.12685 -3.08579 0.05304 -0.00275 3.13608 -0.01315 3.13123 3.12829 -0.01052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000017 0.000004 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.477357e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 3 4 4 4 5 5 5 6 7 7 8 9 9 10 6 12 11 11 7 13 14 6 9 11 8 8 10 15 10 16 17 1.3707 0.9681 1.2651 1.2594 1.3982 1.0124 1.0124 1.4133 1.4036 1.5389 1.4019 1.4019 1.4059 1.0892 1.3901 1.0853 1.0871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 7 13 6 6 9 1 1 5 4 4 8 6 6 7 5 5 10 7 7 9 2 2 3 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 14 14 9 11 11 5 8 8 8 10 10 7 15 15 10 16 16 9 17 17 3 5 5 107.8669 114.1966 114.5603 110.7402 115.9235 126.0063 118.0614 120.1682 118.7548 121.067 120.6355 121.0885 118.1898 121.5086 119.2034 119.2877 123.8874 115.9486 120.1639 119.4142 119.867 120.7187 126.5204 115.404 118.0595 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 13 13 14 14 9 9 11 11 6 6 11 11 6 6 9 9 1 1 5 5 4 4 10 10 4 4 8 8 5 5 16 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 6 6 7 7 7 7 6 6 6 6 9 9 9 9 11 11 11 11 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 5 8 8 10 8 10 1 8 1 8 10 16 10 16 2 3 2 3 7 15 7 15 6 15 6 15 9 17 9 17 7 17 7 -177.2477 1.612 156.6781 -26.758 27.4647 -155.9714 178.2427 -0.5902 -2.8659 178.3012 1.1108 -178.8808 -177.8729 2.1354 163.429 -17.9329 -17.7009 160.9372 -179.1095 0.6917 -0.2604 179.5407 177.307 -2.494 0.6454 -179.1556 -176.8031 3.0384 -0.1574 179.6842 -0.7535 179.4064 179.2379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 17 17 17 1.00e+00 60 F 0.000000 4.222779 0.000000 2.785695 2.254583 0.000000 4.817672 6.386931 6.534830 0.000000 2.413118 2.374689 2.403679 4.261155 0.000000 1.370696 3.687807 2.983069 3.722039 1.413269 0.000000 3.681114 5.026603 5.155309 1.398153 2.863887 2.446369 0.000000 2.385968 4.814808 4.369286 2.432624 2.450997 1.401880 1.401876 0.000000 3.655606 2.767892 3.628281 3.700665 1.403596 2.387845 2.414320 2.751023 0.000000 4.169131 4.152825 4.840553 2.441634 2.465445 2.799076 1.405947 2.409167 1.390144 0.000000 3.007978 1.265130 1.259430 5.796520 1.538886 2.631080 4.399151 3.902560 2.523972 3.838366 0.000000 0.968094 5.162503 3.732469 4.681332 3.200862 1.905323 3.761023 2.362408 4.292194 4.541442 3.961958 0.000000 5.645579 6.735485 7.105161 1.012387 4.780781 4.462974 2.034717 3.277417 3.971204 2.600720 6.277457 5.584531 0.000000 4.878958 7.034546 6.890620 1.012447 4.777144 3.984471 2.038782 2.597999 4.436790 3.286283 6.305421 4.560885 1.666115 0.000000 2.604856 5.783648 5.054765 2.659652 3.429409 2.154462 2.155368 1.089220 3.840150 3.397999 4.781795 2.151753 3.607319 2.423279 0.000000 4.520646 2.362818 3.850962 4.586855 2.116826 3.358534 3.402071 3.836037 1.085267 2.150919 2.630646 5.248310 4.698881 5.391849 4.925044 0.000000 5.256223 4.772879 5.763640 2.681977 3.442548 3.886116 2.163509 3.399238 2.158302 1.087112 4.681161 5.610484 2.439338 3.625999 4.302959 2.490808 0.000000 2.2760868 0.7780050 0.5848998 1 -550.935127626 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111 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=231454750. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.15D-14 1.85D-09 XBig12= 1.68D+02 7.25D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.15D-14 1.85D-09 XBig12= 2.68D+01 1.22D+00. 51 vectors produced by pass 2 Test12= 1.15D-14 1.85D-09 XBig12= 2.08D-01 7.59D-02. 51 vectors produced by pass 3 Test12= 1.15D-14 1.85D-09 XBig12= 8.15D-04 3.85D-03. 51 vectors produced by pass 4 Test12= 1.15D-14 1.85D-09 XBig12= 1.62D-06 1.44D-04. 38 vectors produced by pass 5 Test12= 1.15D-14 1.85D-09 XBig12= 1.98D-09 4.81D-06. 12 vectors produced by pass 6 Test12= 1.15D-14 1.85D-09 XBig12= 2.01D-12 1.59D-07. 2 vectors produced by pass 7 Test12= 1.15D-14 1.85D-09 XBig12= 1.93D-15 6.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 307 with 54 vectors. Isotropic polarizability for W= 0.000000 115.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT1954.500S Wed Dec 3 10:09:44 2025 -10.23380 -10.22124 -10.17064 -10.17046 -10.16608 -10.15835 -1.04339 -0.97410 -0.90853 -0.88532 -0.81651 -0.72337 -0.71380 -0.60812 -0.59077 -0.53244 -0.51328 -0.49105 -0.46177 -0.43546 -0.41115 -0.40661 -0.39805 -0.37355 -0.35716 -0.35268 -0.34951 -0.34345 -0.33008 -0.27956 -0.21817 -0.20425 -0.19983 -0.19354 -0.18138 0.01241 0.02495 0.09197 0.09595 0.11949 0.13232 0.13937 0.19153 0.20515 0.20940 0.26401 0.27612 0.29774 0.32952 0.34250 0.38027 0.38935 0.41543 0.44363 0.52067 0.52798 0.55751 0.56961 0.57352 0.58468 0.60101 0.60826 0.61959 0.63124 0.64169 0.65308 0.66500 0.67498 0.70719 0.71103 0.72826 0.75051 0.76608 0.79527 0.82400 0.82975 0.83998 0.86555 0.87351 0.87901 0.88686 0.91499 0.94385 0.95609 0.97963 0.98080 0.99842 1.02868 1.03139 1.04499 1.05947 1.09976 1.11654 1.14985 1.16371 1.21898 1.25072 1.26731 1.28330 1.31832 1.33909 1.36274 1.37525 1.40690 1.41865 1.43507 1.43952 1.50533 1.53511 1.57345 1.60452 1.70507 1.73977 1.75769 1.75925 1.77220 1.78478 1.83464 1.84096 1.85425 1.89124 1.89948 1.91222 1.91377 1.94293 1.95761 1.96413 1.98300 1.99919 2.02291 2.04178 2.09308 2.10478 2.12093 2.13811 2.19220 2.22788 2.24182 2.28026 2.31822 2.33362 2.36320 2.36718 2.38143 2.39762 2.44053 2.45606 2.45854 2.48515 2.51738 2.54409 2.56891 2.58638 2.61080 2.62009 2.67005 2.70807 2.71065 2.72519 2.74993 2.77723 2.81331 2.85682 2.87579 2.93745 2.96354 2.98916 3.01355 3.11020 3.14784 3.16211 3.22626 3.28785 3.32508 3.35217 3.45294 3.50845 3.54322 3.79630 3.89783 4.05691 4.08460 4.14545 4.16588 4.25632 4.38498 4.43501 4.52176 4.56689 4.85790 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N C C C C C C C H H H H H H -0.567895 -0.669276 -0.660592 -0.679597 0.007787 0.247388 0.255690 -0.194187 -0.153270 -0.146824 0.445336 0.328198 0.275364 0.274659 0.083004 0.077932 0.076283 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O N C C C C C C C -0.239697 -0.669276 -0.660592 -0.129574 0.007787 0.247388 0.255690 -0.111184 -0.075338 -0.070541 0.445336 -1.00000 167.143 -2.188 137.114 -1.948 0.570 42.725 198.937 -7.134 178.932 -0.776 -1.916 55.134 -0.0009 -0.0009 -0.0004 4.9511 17.5882 21.2426 68.5320 105.6324 202.7194 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 65.4255 105.1464 202.5982 222.3374 285.3422 310.4831 318.5789 353.7611 393.6708 422.8766 469.6580 538.7512 587.5300 599.4337 622.0927 660.7413 694.6114 758.0873 778.6475 805.3366 815.3331 828.6342 970.8288 990.3348 1092.9026 1131.3166 1169.5730 1194.2092 1228.5487 1306.5070 1333.0716 1381.2891 1387.1238 1472.8775 1548.9499 1621.5289 1651.6339 1663.4569 1688.0589 3150.1711 3173.2256 3207.5151 3555.8320 3656.8250 3788.9975 10.6738 5.9616 7.5843 4.6131 4.8456 1.5109 2.1928 5.4479 1.2851 4.2438 3.0741 5.2381 4.4767 2.5717 3.3918 3.3687 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