Gaussian 16 GINC-PRIDE SGERVASONI NEW-compound opt6-31G** ES64L-G16RevA.03 26-Jan-2026 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 20 20 (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 256.98889999999994 0 1 AuxInfo=1/0/N:12;13;14;15;16;17;1;11;2;4;6;7;8;9;3;5;10;18;19;20/rA:20nAs0O0H0O0H0O0O0O0O0H0N0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-1.506,.549,1.336;.079,.749,1.758;.742,-.01,1.317;-1.772,.655,-.329;-2.827,.521,-.61;-2.013,-1.025,1.748;-5.848,3.35,.105;-6.591,4.323,1.881;-5.167,4.5,4.015;-4.99,4.845,5.045;-5.743,3.643,1.265;-2.642,1.85,2.092;-3.738,2.306,1.387;-4.601,3.205,2.042;-4.381,3.634,3.324;-3.233,3.201,3.99;-2.379,2.308,3.363;-3.908,2.019,.483;-3.041,3.52,4.883;-1.595,2.013,3.823; g16 /usr/local/g16/l1.exe "/das/ab-db/new_set/arsenicals/roxarsone_0/geom/Gau-1287355.inp" -scrdir="/das/ab-db/new_set/arsenicals/roxarsone_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 1 1 1 1 2 4 7 8 9 9 11 12 12 13 13 14 15 16 16 17 2 4 6 12 3 5 11 11 10 15 14 13 17 14 18 15 16 17 19 20 1.6524 1.6894 1.7042 1.8854 1.1001 1.1 1.201 1.2494 1.1006 1.3584 1.449 1.3806 1.3764 1.4078 0.9636 1.3697 1.396 1.3856 0.9675 0.9557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 6 1 1 10 7 7 8 1 1 13 12 12 14 11 11 13 9 9 14 15 15 17 12 12 16 1 1 1 1 1 1 2 4 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 6 12 6 12 12 3 5 15 8 14 14 13 17 17 14 18 18 13 15 15 14 16 16 17 19 19 16 20 20 113.2742 109.5982 113.0814 104.4401 104.8931 111.1701 113.0932 113.2742 125.6519 123.3423 120.8676 115.7886 120.0971 118.9976 120.8856 117.384 121.3817 121.234 115.2551 122.2632 122.4814 125.6529 115.523 118.7812 119.3963 120.0824 120.5205 120.9679 119.9033 119.128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 12 2 6 12 2 2 4 4 6 6 10 10 7 7 8 8 1 1 17 17 1 1 13 13 12 12 18 18 11 11 13 13 9 9 14 14 15 15 19 19 1 1 1 1 1 1 1 1 1 1 1 1 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 2 2 2 4 4 4 12 12 12 12 12 12 15 15 14 14 14 14 13 13 13 13 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 3 3 3 5 5 5 13 17 13 17 13 17 14 16 13 15 13 15 14 18 14 18 16 20 16 20 11 15 11 15 9 16 9 16 17 19 17 19 12 20 12 20 -60.8281 55.3587 179.9999 179.9505 60.7539 -56.2702 145.4202 -36.1805 21.5178 -160.083 -90.7977 87.6015 -179.9755 -2.4014 -7.0468 173.1204 172.5092 -7.3237 175.5418 -4.2886 -2.8267 177.3428 -175.9533 4.3808 2.4329 -177.233 -179.388 0.4444 0.4427 -179.7249 -0.3513 -177.8536 179.8279 2.3256 179.5054 -0.1742 -2.7435 177.5769 0.4325 -179.8991 -179.8894 -0.2209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 20 1.00e+00 60 F Berny optimization. local minimum Step number 46 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00104 0.00208 0.00317 0.01556 0.01876 0.01912 0.02084 0.02119 0.02222 0.02250 0.02318 0.02413 0.02478 0.06784 0.07811 0.08483 0.11566 0.12068 0.13397 0.13957 0.15570 0.15917 0.16084 0.17161 0.18117 0.19925 0.22071 0.22615 0.23727 0.24728 0.25144 0.25378 0.29472 0.31897 0.34935 0.37493 0.39153 0.41759 0.42795 0.42981 0.43781 0.45858 0.47268 0.48961 0.49928 0.50889 0.51622 0.54335 0.54947 0.55572 0.63615 0.83877 1.02557 -8.73053770e-13 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.33203 3.33225 3.09991 3.58184 1.83497 1.83494 2.33528 2.32546 1.83310 2.53270 2.76101 2.62376 2.65355 2.63800 2.04477 2.67399 2.65921 2.61484 2.05194 2.04899 1.84029 1.96760 1.75833 1.96656 1.76224 2.13444 1.89064 1.88902 1.91047 2.15687 2.05085 2.07539 2.09441 2.10602 2.08247 2.10232 2.11855 2.06230 2.03812 2.13571 2.10935 2.11140 2.11803 2.05352 2.11694 2.07209 2.09415 2.10166 2.09950 2.08196 -1.80700 0.34543 2.64927 1.83607 -0.31702 -2.62307 2.49710 -0.67046 0.60814 -2.55942 -1.59006 1.52557 -3.09037 0.02712 -0.27168 2.86576 2.85732 -0.28843 3.10085 -0.04717 -0.01512 3.12004 -3.10990 0.04360 0.00590 -3.12379 -3.13388 0.01180 0.01394 -3.12356 -0.01807 -3.13642 3.11920 0.00085 -3.12840 0.00807 -0.01014 3.12633 0.00689 3.13670 -3.12951 0.00029 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00002 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 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 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 3.33202 3.33225 3.09991 3.58184 1.83497 1.83494 2.33528 2.32546 1.83310 2.53270 2.76101 2.62376 2.65355 2.63800 2.04477 2.67399 2.65921 2.61484 2.05194 2.04899 1.84029 1.96760 1.75833 1.96656 1.76224 2.13444 1.89064 1.88902 1.91047 2.15686 2.05085 2.07539 2.09441 2.10602 2.08247 2.10232 2.11855 2.06230 2.03812 2.13571 2.10935 2.11140 2.11802 2.05352 2.11694 2.07208 2.09415 2.10166 2.09950 2.08196 -1.80699 0.34543 2.64927 1.83607 -0.31701 -2.62307 2.49709 -0.67047 0.60814 -2.55942 -1.59006 1.52556 -3.09038 0.02711 -0.27166 2.86577 2.85734 -0.28841 3.10085 -0.04717 -0.01512 3.12004 -3.10990 0.04360 0.00590 -3.12379 -3.13388 0.01180 0.01394 -3.12356 -0.01807 -3.13642 3.11920 0.00085 -3.12840 0.00807 -0.01014 3.12633 0.00689 3.13670 -3.12951 0.00029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000036 0.000006 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.983204e-12 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 1 1 1 1 2 4 7 8 9 9 11 12 12 13 13 14 15 16 16 17 2 4 6 12 3 5 11 11 10 15 14 13 17 14 18 15 16 17 19 20 1.7632 1.7634 1.6404 1.8954 0.971 0.971 1.2358 1.2306 0.97 1.3402 1.4611 1.3884 1.4042 1.396 1.082 1.415 1.4072 1.3837 1.0858 1.0843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 6 1 1 10 7 7 8 1 1 13 12 12 14 11 11 13 9 9 14 15 15 17 12 12 16 1 1 1 1 1 1 2 4 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 6 12 6 12 12 3 5 15 8 14 14 13 17 17 14 18 18 13 15 15 14 16 16 17 19 19 16 20 20 105.441 112.735 100.745 112.6757 100.9687 122.2942 108.3258 108.2327 109.4617 123.5793 117.5052 118.9112 120.0011 120.6659 119.3165 120.4539 121.3841 118.161 116.7755 122.3671 120.857 120.9742 121.3539 117.6581 121.2915 118.7217 119.9861 120.4163 120.2926 119.2876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 6 12 2 6 12 2 2 4 4 6 6 10 10 7 7 8 8 1 1 17 17 1 1 13 13 12 12 18 18 11 11 13 13 9 9 14 14 15 15 19 1 1 1 1 1 1 1 1 1 1 1 1 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 2 2 2 4 4 4 12 12 12 12 12 12 15 15 14 14 14 14 13 13 13 13 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 3 3 3 5 5 5 13 17 13 17 13 17 14 16 13 15 13 15 14 18 14 18 16 20 16 20 11 15 11 15 9 16 9 16 17 19 17 19 12 20 12 -103.5332 19.7917 151.7917 105.1989 -18.1638 -150.2909 143.0731 -38.4148 34.8439 -146.644 -91.1036 87.4085 -177.0653 1.5536 -15.566 164.1958 163.7126 -16.5256 177.6656 -2.7028 -0.8666 178.7649 -178.1842 2.498 0.338 -178.9798 -179.5581 0.6762 0.7987 -178.967 -1.0353 -179.7038 178.717 0.0485 -179.2439 0.4625 -0.5808 179.1256 0.395 179.7196 -179.3077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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1.39783 1.41694 1.42868 1.44733 1.48424 1.52508 1.56090 1.56492 1.56977 1.61960 1.63768 1.65705 1.67221 1.69884 1.72280 1.74023 1.76183 1.76827 1.77496 1.79085 1.80458 1.83306 1.84189 1.84815 1.86458 1.87895 1.88454 1.91638 1.94401 1.95838 1.98305 2.00537 2.00707 2.02373 2.06166 2.07826 2.08374 2.10941 2.12882 2.18165 2.21031 2.21714 2.23912 2.26103 2.32302 2.33227 2.33767 2.34367 2.35671 2.36771 2.40070 2.40509 2.43582 2.46279 2.48620 2.49796 2.51486 2.54883 2.55685 2.57286 2.60933 2.62568 2.63130 2.64074 2.65404 2.66961 2.67288 2.68995 2.69824 2.75240 2.77085 2.78405 2.85395 2.87929 2.91466 3.02100 3.03700 3.09825 3.17514 3.26468 3.34340 3.36191 3.37850 3.42873 3.44234 3.68614 3.70833 3.81765 3.84806 3.89373 3.91643 4.04827 4.06352 4.13891 4.15207 4.32849 4.40467 4.55679 4.83170 7.15353 63.27589 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 As O H O H O O O O H N C C C C C C H H H 1.088230 -0.603708 0.358476 -0.602494 0.358725 -0.664048 -0.422196 -0.405393 -0.525637 0.362088 0.372050 -0.047217 -0.103936 0.251703 0.348565 -0.133055 -0.085067 0.159756 0.146273 0.146886 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0483 1.3229 4.8579 7.1298 -132.8003 -93.6686 -54.1861 10.9996 -10.9867 29.0887 -39.2486 -0.1169 39.3655 10.9996 -10.9867 29.0887 1249.0661 -552.0935 -322.1295 375.4876 -368.3213 -160.9881 194.8753 -37.5446 -73.9932 -77.5837 -10495.8598 -3855.5170 -1855.4273 4142.2605 2031.9382 2830.3929 -884.7747 1153.6974 -502.4542 -2796.5549 -1502.2078 -496.0014 -381.6919 332.3836 353.7002 0 -2972.0337937 3.877E-9 2.056E-6 -29.1803913,-0.0869146,29.2673059,8.1779463,-8.1683474,21.6267721 C01 [X(C6H6As1N1O6)] 1.9861648 0.5204676 1.9112288 -0.000000490 0.000000010 -0.000000997 -0.000000255 0.000001178 -0.000003984 0.000000565 0.000001291 -0.000004103 -0.000003552 -0.000001637 -0.000001046 -0.000004079 -0.000002057 -0.000000287 0.000000563 -0.000000085 0.000001140 -0.000003855 -0.000003011 0.000003310 -0.000001234 -0.000001705 0.000003895 0.000001949 0.000000807 0.000000914 0.000003161 0.000001706 -0.000000013 -0.000001812 -0.000002019 0.000003074 0.000000301 0.000000196 -0.000000298 -0.000001019 -0.000001034 0.000001014 -0.000000542 -0.000000602 0.000001558 0.000001240 0.000000595 0.000000435 0.000002670 0.000001607 -0.000000949 0.000001875 0.000001649 -0.000001263 -0.000002567 -0.000001878 0.000001853 0.000004028 0.000002711 -0.000001753 0.000003053 0.000002278 -0.000002500 256.98889999999994 AuxInfo=1/0/N:12;13;14;15;16;17;1;11;2;4;6;7;8;9;3;5;10;18;19;20/rA:20nAs0O0H0O0H0O0O0O0O0H0N0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-1.7233,.4199,1.2625;-.0957,.9071,1.7343;.4628,.1135,1.7681;-1.8786,.881,-.4324;-1.8212,.0762,-.9727;-2.0043,-1.1769,1.5118;-5.9092,3.4499,.1582;-6.7358,4.3016,1.9789;-5.0857,4.6692,3.9772;-4.6801,4.9153,4.8234;-5.8537,3.6999,1.3671;-2.7538,1.7724,2.1001;-3.8845,2.2741,1.4697;-4.6776,3.2353,2.0989;-4.3402,3.7279,3.3818;-3.1814,3.2157,3.9942;-2.4042,2.255,3.3715;-4.1738,1.9405,.4818;-2.8984,3.5921,4.9726;-1.5153,1.8863,3.8711; Gaussian 16 GINC-PRIDE 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 0 256.98889999999994 AuxInfo=1/0/N:12;13;14;15;16;17;1;11;2;4;6;7;8;9;3;5;10;18;19;20/rA:20nAs0O0H0O0H0O0O0O0O0H0N0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-1.7233,.4199,1.2625;-.0957,.9071,1.7343;.4628,.1135,1.7681;-1.8786,.881,-.4324;-1.8212,.0762,-.9727;-2.0043,-1.1769,1.5118;-5.9092,3.4499,.1582;-6.7358,4.3016,1.9789;-5.0857,4.6692,3.9772;-4.6801,4.9153,4.8234;-5.8537,3.6999,1.3671;-2.7538,1.7724,2.1;-3.8845,2.2741,1.4697;-4.6776,3.2353,2.0989;-4.3402,3.7279,3.3818;-3.1814,3.2157,3.9942;-2.4042,2.255,3.3715;-4.1738,1.9405,.4818;-2.8984,3.5921,4.9726;-1.5153,1.8863,3.8711; 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 1 1 1 1 2 4 7 8 9 9 11 12 12 13 13 14 15 16 16 17 2 4 6 12 3 5 11 11 10 15 14 13 17 14 18 15 16 17 19 20 1.7632 1.7634 1.6404 1.8954 0.971 0.971 1.2358 1.2306 0.97 1.3402 1.4611 1.3884 1.4042 1.396 1.082 1.415 1.4072 1.3837 1.0858 1.0843 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 4 4 6 1 1 10 7 7 8 1 1 13 12 12 14 11 11 13 9 9 14 15 15 17 12 12 16 1 1 1 1 1 1 2 4 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 6 12 6 12 12 3 5 15 8 14 14 13 17 17 14 18 18 13 15 15 14 16 16 17 19 19 16 20 20 105.441 112.735 100.745 112.6757 100.9687 122.2942 108.3258 108.2327 109.4617 123.5793 117.5052 118.9112 120.0011 120.6659 119.3165 120.4539 121.3841 118.161 116.7755 122.3671 120.857 120.9742 121.3539 117.6581 121.2915 118.7217 119.9861 120.4163 120.2926 119.2876 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 6 12 2 6 12 2 2 4 4 6 6 10 10 7 7 8 8 1 1 17 17 1 1 13 13 12 12 18 18 11 11 13 13 9 9 14 14 15 15 19 19 1 1 1 1 1 1 1 1 1 1 1 1 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 2 2 2 4 4 4 12 12 12 12 12 12 15 15 14 14 14 14 13 13 13 13 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 3 3 3 5 5 5 13 17 13 17 13 17 14 16 13 15 13 15 14 18 14 18 16 20 16 20 11 15 11 15 9 16 9 16 17 19 17 19 12 20 12 20 -103.5332 19.7917 151.7917 105.1989 -18.1638 -150.2909 143.0731 -38.4148 34.8439 -146.644 -91.1036 87.4085 -177.0653 1.5536 -15.566 164.1958 163.7126 -16.5256 177.6656 -2.7028 -0.8666 178.7649 -178.1842 2.498 0.338 -178.9798 -179.5581 0.6762 0.7987 -178.967 -1.0353 -179.7038 178.717 0.0485 -179.2439 0.4625 -0.5808 179.1256 0.395 179.7196 -179.3077 0.0169 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00070 0.00116 0.00221 0.00296 0.01034 0.01232 0.01427 0.01706 0.01839 0.02075 0.02188 0.02800 0.03002 0.03284 0.05928 0.06738 0.07487 0.10309 0.10682 0.11334 0.11635 0.11705 0.12604 0.13196 0.13578 0.15655 0.16489 0.17591 0.17975 0.18163 0.21707 0.22023 0.22706 0.23798 0.28869 0.29038 0.30285 0.35673 0.36060 0.36595 0.36885 0.39570 0.43088 0.46130 0.46860 0.48095 0.49449 0.51260 0.51622 0.51680 0.52130 0.54016 0.58434 0.76881 Angle between quadratic step and forces= 81.90 degrees. 1 2 0.00000518 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 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 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 3.33203 3.33225 3.09991 3.58184 1.83497 1.83494 2.33528 2.32546 1.83310 2.53270 2.76101 2.62376 2.65355 2.63800 2.04477 2.67399 2.65921 2.61484 2.05194 2.04899 1.84029 1.96760 1.75833 1.96656 1.76224 2.13444 1.89064 1.88902 1.91047 2.15687 2.05085 2.07539 2.09441 2.10602 2.08247 2.10232 2.11855 2.06230 2.03812 2.13571 2.10935 2.11140 2.11803 2.05352 2.11694 2.07209 2.09415 2.10166 2.09950 2.08196 -1.80700 0.34543 2.64927 1.83607 -0.31702 -2.62307 2.49710 -0.67046 0.60814 -2.55942 -1.59006 1.52557 -3.09037 0.02712 -0.27168 2.86576 2.85732 -0.28843 3.10085 -0.04717 -0.01512 3.12004 -3.10990 0.04360 0.00590 -3.12379 -3.13388 0.01180 0.01394 -3.12356 -0.01807 -3.13642 3.11920 0.00085 -3.12840 0.00807 -0.01014 3.12633 0.00689 3.13670 -3.12951 0.00029 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 3.33202 3.33225 3.09991 3.58184 1.83497 1.83494 2.33528 2.32546 1.83310 2.53270 2.76101 2.62376 2.65355 2.63800 2.04477 2.67399 2.65921 2.61484 2.05194 2.04899 1.84029 1.96760 1.75833 1.96656 1.76224 2.13444 1.89064 1.88902 1.91047 2.15687 2.05085 2.07539 2.09441 2.10602 2.08247 2.10232 2.11855 2.06230 2.03812 2.13571 2.10935 2.11140 2.11802 2.05352 2.11694 2.07208 2.09415 2.10166 2.09950 2.08196 -1.80700 0.34543 2.64926 1.83607 -0.31702 -2.62307 2.49709 -0.67047 0.60814 -2.55942 -1.59006 1.52556 -3.09038 0.02711 -0.27166 2.86577 2.85734 -0.28841 3.10085 -0.04717 -0.01512 3.12004 -3.10990 0.04360 0.00590 -3.12379 -3.13388 0.01180 0.01394 -3.12356 -0.01807 -3.13642 3.11920 0.00085 -3.12840 0.00807 -0.01014 3.12633 0.00689 3.13670 -3.12951 0.00030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000028 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.116652e-12 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 1 1 1 1 2 4 7 8 9 9 11 12 12 13 13 14 15 16 16 17 2 4 6 12 3 5 11 11 10 15 14 13 17 14 18 15 16 17 19 20 1.7632 1.7634 1.6404 1.8954 0.971 0.971 1.2358 1.2306 0.97 1.3402 1.4611 1.3884 1.4042 1.396 1.082 1.415 1.4072 1.3837 1.0858 1.0843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 6 1 1 10 7 7 8 1 1 13 12 12 14 11 11 13 9 9 14 15 15 17 12 12 16 1 1 1 1 1 1 2 4 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 6 12 6 12 12 3 5 15 8 14 14 13 17 17 14 18 18 13 15 15 14 16 16 17 19 19 16 20 20 105.441 112.735 100.745 112.6757 100.9687 122.2942 108.3258 108.2327 109.4617 123.5793 117.5052 118.9112 120.0011 120.6659 119.3165 120.4539 121.3841 118.161 116.7755 122.3671 120.857 120.9742 121.3539 117.6581 121.2915 118.7217 119.9861 120.4163 120.2926 119.2876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 6 12 2 6 12 2 2 4 4 6 6 10 10 7 7 8 8 1 1 17 17 1 1 13 13 12 12 18 18 11 11 13 13 9 9 14 14 15 15 19 1 1 1 1 1 1 1 1 1 1 1 1 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 2 2 2 4 4 4 12 12 12 12 12 12 15 15 14 14 14 14 13 13 13 13 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 3 3 3 5 5 5 13 17 13 17 13 17 14 16 13 15 13 15 14 18 14 18 16 20 16 20 11 15 11 15 9 16 9 16 17 19 17 19 12 20 12 -103.5332 19.7917 151.7917 105.1989 -18.1638 -150.2909 143.0731 -38.4148 34.8439 -146.644 -91.1036 87.4085 -177.0653 1.5536 -15.566 164.1958 163.7126 -16.5256 177.6656 -2.7028 -0.8666 178.7649 -178.1842 2.498 0.338 -178.9798 -179.5581 0.6762 0.7987 -178.967 -1.0353 -179.7038 178.717 0.0485 -179.2439 0.4625 -0.5808 179.1256 0.395 179.7196 -179.3077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 20 20 20 1.00e+00 60 F 0.000000 1.763232 0.000000 2.264625 0.971022 0.000000 1.763352 2.806069 3.303559 0.000000 2.263559 3.315937 3.567910 0.971007 0.000000 1.640403 2.834708 2.796030 2.833835 2.788624 0.000000 5.284181 6.538109 7.370629 4.816019 5.419659 6.203848 0.000000 6.380117 7.461419 8.330908 6.411488 7.121725 7.253862 2.173400 0.000000 6.060683 6.639546 7.511315 6.639339 7.500270 7.053337 4.092713 2.617513 0.000000 6.452235 6.828226 7.670813 7.193572 8.073695 7.432437 5.042047 3.562773 0.970033 0.000000 5.275425 6.410088 7.274726 5.194835 5.904861 6.214684 1.235779 1.230579 2.888270 3.847089 0.000000 1.895429 2.819187 3.634345 2.823821 3.631597 3.099344 4.067172 4.718888 4.165688 4.583135 3.723212 0.000000 2.855199 4.036582 4.863822 3.095588 3.879886 3.930211 2.683631 3.535453 3.669710 4.342332 2.433330 1.388433 0.000000 4.165828 5.152391 6.023187 4.448029 5.251081 5.192160 2.308584 2.321094 2.398034 3.200769 1.461061 2.416863 1.395971 0.000000 4.720449 5.356004 6.223876 5.358424 6.216262 5.745454 3.595975 2.834799 1.340249 1.898301 2.520022 2.825539 2.444844 1.415012 0.000000 4.171917 4.467484 5.278202 5.171398 6.031313 5.180976 4.712874 4.227785 2.395643 2.412945 3.778542 2.419470 2.784628 2.414758 1.407193 0.000000 2.877389 3.134736 3.921325 4.078508 4.894826 3.923843 4.902914 4.989020 3.658584 3.790075 4.243175 1.404196 2.410130 2.783654 2.432596 1.383713 0.000000 2.987752 4.389433 5.146874 2.688157 3.335551 3.935197 2.322657 3.792066 4.527146 5.287214 2.588723 2.159477 1.082047 2.131978 3.410618 3.866228 3.403032 0.000000 5.020854 5.054820 5.802364 6.132268 6.990616 5.959877 5.680151 4.918428 2.633406 2.224299 4.663153 3.403521 3.870401 3.398649 2.151233 1.085840 2.143728 4.951916 0.000000 2.999763 2.745952 3.388000 4.434317 5.180014 3.897272 5.961312 6.055340 4.528012 4.483014 5.327373 2.164118 3.395653 3.867865 3.407456 2.134998 1.084277 4.307855 2.456831 0.000000 1.1354312 0.3024031 0.2549849 1 -2972.03379375 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 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=584542488. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.96D-14 1.59D-09 XBig12= 1.42D+02 5.66D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.96D-14 1.59D-09 XBig12= 4.02D+01 1.67D+00. 60 vectors produced by pass 2 Test12= 1.96D-14 1.59D-09 XBig12= 4.13D-01 1.12D-01. 60 vectors produced by pass 3 Test12= 1.96D-14 1.59D-09 XBig12= 2.25D-03 7.52D-03. 60 vectors produced by pass 4 Test12= 1.96D-14 1.59D-09 XBig12= 7.85D-06 4.31D-04. 59 vectors produced by pass 5 Test12= 1.96D-14 1.59D-09 XBig12= 1.26D-08 1.44D-05. 17 vectors produced by pass 6 Test12= 1.96D-14 1.59D-09 XBig12= 1.33D-11 4.02D-07. 3 vectors produced by pass 7 Test12= 1.96D-14 1.59D-09 XBig12= 1.27D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 379 with 63 vectors. Isotropic polarizability for W= 0.000000 148.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT3341S 2026-01-26T10:22:31.000 -19.21328 -19.19096 -19.18936 -19.18396 -19.18374 -19.12201 -14.58472 -10.30332 -10.26585 -10.23755 -10.23484 -10.23425 -10.22191 -6.99846 -5.15178 -5.15049 -5.14759 -1.74474 -1.74381 -1.74135 -1.73974 -1.73963 -1.23416 -1.10069 -1.05840 -1.04620 -1.01358 -0.92945 -0.90004 -0.82462 -0.78329 -0.71719 -0.67420 -0.64035 -0.59733 -0.58454 -0.54753 -0.54342 -0.53127 -0.51790 -0.50063 -0.48880 -0.47072 -0.46429 -0.44307 -0.42925 -0.41229 -0.40528 -0.38642 -0.37572 -0.36200 -0.34808 -0.33366 -0.31967 -0.31866 -0.30243 -0.29036 -0.28627 -0.28461 -0.26234 -0.09699 -0.04151 -0.01582 0.00304 0.04891 0.06546 0.07257 0.09354 0.11789 0.12096 0.13134 0.14422 0.15131 0.16797 0.20631 0.21611 0.26069 0.26246 0.27048 0.29446 0.31804 0.32384 0.35904 0.37534 0.39187 0.40137 0.47055 0.48302 0.48889 0.49292 0.49654 0.53653 0.55035 0.56310 0.57014 0.57967 0.58468 0.59897 0.61600 0.65240 0.67437 0.68787 0.69366 0.69848 0.71204 0.74267 0.75510 0.76985 0.77300 0.78613 0.79840 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3.81765 3.84806 3.89373 3.91643 4.04827 4.06352 4.13891 4.15207 4.32849 4.40467 4.55679 4.83170 7.15353 63.27589 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 As O H O H O O O O H N C C C C C C H H H 1.088230 -0.603709 0.358476 -0.602494 0.358725 -0.664049 -0.422196 -0.405392 -0.525637 0.362088 0.372050 -0.047217 -0.103936 0.251703 0.348565 -0.133055 -0.085067 0.159756 0.146273 0.146886 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 6 7 8 9 11 12 13 14 15 16 17 As O O O O O O N C C C C C C 1.088230 -0.245233 -0.243769 -0.664049 -0.422196 -0.405392 -0.163549 0.372050 -0.047217 0.055820 0.251703 0.348565 0.013218 0.061818 0.00000 156.084 -56.192 134.657 14.785 35.234 155.661 188.497 -61.138 172.644 15.236 43.559 205.565 -11.6577 -7.9192 -4.5445 -0.0029 0.0049 0.0072 24.1603 26.8384 77.2076 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 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