Gaussian 16 GINC-ART ANDREA NEW-compound opt6-31G** ES64L-G16RevA.03 11-Jun-2019 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 30 30 (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 268.2076999999998 -1 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;5;6;7;8;2;3;4;1;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4708,-2.2602,-2.8313;2.2505,-1.6826,-3.6994;2.9356,-3.5008,-1.9652;3.2582,2.2122,1.6989;4.0032,-1.0133,-1.7785;2.0975,-1.1272,-.3751;7.9547,-3.8659,-6.3927;1.7558,.4366,1.3336;4.81,-2.7413,-3.8843;5.2106,-1.8973,-4.941;5.4918,-3.9577,-3.67;3.2631,-.5315,-.749;6.9411,-3.4994,-5.5833;6.2699,-2.277,-5.7875;6.5493,-4.335,-4.5187;3.7037,.6101,-.0479;2.8996,1.0938,1.004;1.3511,-.6654,.6555;2.5815,3.3894,1.2256;8.0371,-4.8257,-6.696;8.6318,-3.1805,-6.696;4.6998,-.9483,-5.1041;5.2003,-4.6085,-2.8457;6.5718,-1.6217,-6.6045;7.0675,-5.2791,-4.3506;4.6388,1.1044,-.3113;.4309,-1.1771,.9374;2.242,3.9801,2.0765;3.2664,3.9838,.6209;1.7232,3.0968,.6209; g16 Output=mol.log NProcShared=16 Mem=8Gb 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 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 16 16 18 19 19 19 2 3 5 9 17 19 12 12 18 13 20 21 17 18 10 11 14 22 15 23 16 14 15 24 25 17 26 27 28 29 30 1.6051 1.6049 1.7165 1.7702 1.3646 1.438 1.3563 1.3613 1.3537 1.3479 1.01 1.01 1.3598 1.3556 1.4105 1.4107 1.4081 1.09 1.4075 1.09 1.4104 1.4094 1.4089 1.09 1.09 1.4096 1.09 1.09 1.09 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 2 2 3 3 5 17 1 12 13 13 20 17 1 1 10 9 9 14 9 9 15 5 5 6 7 7 14 10 10 13 11 11 13 12 12 17 4 4 8 6 6 8 4 4 4 28 28 29 1 1 1 1 1 1 4 5 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 3 5 9 5 9 9 19 12 18 20 21 21 18 10 11 11 14 22 22 15 23 23 6 16 16 14 15 15 13 24 24 13 25 25 17 26 26 8 16 16 8 27 27 28 29 30 29 30 30 108.4544 107.8278 110.5635 109.5084 111.293 109.1229 112.3141 123.6611 122.1343 119.9997 120.0005 119.9999 121.5197 119.8602 120.6386 119.4984 120.1786 119.9957 119.8257 120.1785 120.0269 119.7946 121.3501 119.6277 119.0221 120.4534 120.1103 119.4352 120.3304 119.7879 119.8817 120.37 119.7653 119.8647 118.0672 120.994 120.9389 119.5891 120.7507 119.6599 119.573 120.1444 120.2826 109.4712 109.4713 109.4715 109.4713 109.4709 109.4711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2 3 9 2 2 3 3 5 5 19 19 17 17 17 1 1 18 18 12 12 20 20 21 21 18 18 17 17 1 1 11 11 1 1 10 10 9 9 22 22 9 9 23 23 5 5 6 6 7 7 15 15 7 7 14 14 12 12 26 26 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 5 5 5 9 9 9 9 9 9 17 17 19 19 19 12 12 12 12 18 18 13 13 13 13 17 17 18 18 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 12 12 12 10 11 10 11 10 11 8 16 28 29 30 6 16 5 16 8 27 14 15 14 15 4 16 6 27 14 22 14 22 15 23 15 23 13 24 13 24 13 25 13 25 17 26 17 26 10 24 10 24 11 25 11 25 4 8 4 8 67.6053 -50.2155 -172.2611 44.4692 -136.1326 165.0713 -15.5305 -73.966 105.4322 -82.2944 97.929 136.5476 -103.4522 16.5478 8.341 -171.6182 179.5352 -0.5054 0.979 -179.021 -139.3252 41.0607 40.6742 -138.9399 178.913 -1.308 -0.0471 179.9529 -179.6274 0.373 0.9676 -179.032 179.5676 -0.432 -1.0321 178.9684 -0.2353 179.7641 179.7643 -0.2364 0.3647 -179.6362 -179.6357 0.3634 179.1211 -0.879 -0.8391 179.1609 179.9471 -0.0522 -0.4362 179.5644 179.9897 -0.0094 0.3716 -179.6274 -178.4997 1.7239 1.5004 -178.2761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 30 1.00e+00 60 F Berny optimization. local minimum Step number 44 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00357 0.00769 0.00879 0.01075 0.01144 0.01402 0.01825 0.01911 0.01971 0.01978 0.01985 0.02006 0.02016 0.02063 0.02081 0.02102 0.02224 0.02282 0.02365 0.03797 0.04818 0.05985 0.10020 0.10606 0.12438 0.13849 0.15448 0.15721 0.15887 0.15969 0.15997 0.16003 0.16036 0.16073 0.16211 0.16318 0.17073 0.19404 0.19612 0.21639 0.21942 0.22999 0.23334 0.23643 0.23981 0.24679 0.25328 0.25547 0.26169 0.26971 0.27939 0.32455 0.34440 0.34620 0.34809 0.34814 0.34829 0.34839 0.34854 0.34986 0.35074 0.35907 0.36363 0.40090 0.40630 0.40989 0.42682 0.42886 0.43657 0.43768 0.44365 0.45105 0.45984 0.46067 0.49120 0.49866 0.50985 0.51426 0.52666 0.54353 0.56840 0.61224 0.62639 -2.28484979e-12 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.81880 2.81849 3.07437 3.38802 2.56028 2.70806 2.56243 2.59534 2.50562 2.62263 1.91113 1.91117 2.53995 2.53220 2.63995 2.64187 2.62810 2.04972 2.62674 2.05018 2.67683 2.66302 2.66446 2.05343 2.05349 2.62063 2.04653 2.06186 2.06082 2.06583 2.06598 2.00730 1.98868 1.85182 1.99179 1.85079 1.73989 2.05365 2.10053 2.03874 2.01874 2.01916 1.95506 1.99302 2.09730 2.09749 2.08839 2.09980 2.08636 2.09700 2.09937 2.08998 2.09380 2.14461 2.06119 2.07738 2.10769 2.10641 2.06774 2.10538 2.09307 2.08473 2.10565 2.09332 2.08420 2.05439 2.11249 2.11631 2.07779 2.05000 2.15540 2.24745 2.02211 2.01363 1.83856 1.94302 1.94258 1.92023 1.92008 1.89897 1.17792 -1.17623 -3.14072 0.42695 -2.71150 2.56922 -0.56923 -1.64198 1.50276 0.00099 -3.14124 -3.13664 -1.05578 1.06610 0.01382 -3.12821 -3.14158 0.00045 0.00040 -3.14123 2.76693 -0.43114 0.43094 -2.76713 3.14002 -0.00090 -0.00019 3.14143 3.13727 -0.01272 -0.00744 3.12574 -3.13615 0.01387 0.00857 -3.12460 0.00063 3.13750 -3.13251 0.00436 -0.00290 -3.13908 3.13025 -0.00593 3.14060 0.00111 -0.00141 -3.14089 3.09133 -0.04556 0.00499 -3.13190 -3.09024 0.04597 -0.00386 3.13236 -3.13924 0.00169 0.00024 3.14117 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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 0.00002 0.00002 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 2.81880 2.81849 3.07437 3.38802 2.56028 2.70806 2.56243 2.59534 2.50562 2.62263 1.91113 1.91117 2.53995 2.53220 2.63995 2.64187 2.62810 2.04972 2.62674 2.05018 2.67683 2.66302 2.66446 2.05343 2.05349 2.62063 2.04653 2.06186 2.06082 2.06583 2.06598 2.00730 1.98868 1.85182 1.99179 1.85079 1.73989 2.05365 2.10053 2.03874 2.01874 2.01916 1.95506 1.99302 2.09730 2.09749 2.08839 2.09980 2.08636 2.09700 2.09937 2.08998 2.09380 2.14461 2.06119 2.07738 2.10769 2.10641 2.06774 2.10538 2.09307 2.08473 2.10565 2.09332 2.08420 2.05439 2.11249 2.11631 2.07779 2.05000 2.15540 2.24745 2.02211 2.01363 1.83856 1.94302 1.94258 1.92023 1.92008 1.89897 1.17793 -1.17622 -3.14072 0.42697 -2.71148 2.56924 -0.56921 -1.64196 1.50277 0.00099 -3.14124 -3.13664 -1.05578 1.06611 0.01382 -3.12821 -3.14158 0.00045 0.00040 -3.14123 2.76693 -0.43114 0.43094 -2.76712 3.14002 -0.00090 -0.00020 3.14143 3.13727 -0.01272 -0.00745 3.12574 -3.13615 0.01387 0.00857 -3.12460 0.00063 3.13750 -3.13251 0.00436 -0.00290 -3.13908 3.13025 -0.00593 3.14060 0.00111 -0.00141 -3.14089 3.09133 -0.04556 0.00499 -3.13190 -3.09024 0.04597 -0.00386 3.13236 -3.13924 0.00169 0.00024 3.14117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000038 0.000012 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.320685e-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 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 16 16 18 19 19 19 2 3 5 9 17 19 12 12 18 13 20 21 17 18 10 11 14 22 15 23 16 14 15 24 25 17 26 27 28 29 30 1.4916 1.4915 1.6269 1.7929 1.3548 1.433 1.356 1.3734 1.3259 1.3878 1.0113 1.0113 1.3441 1.34 1.397 1.398 1.3907 1.0847 1.39 1.0849 1.4165 1.4092 1.41 1.0866 1.0867 1.3868 1.083 1.0911 1.0905 1.0932 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 2 2 3 3 5 17 1 12 13 13 20 17 1 1 10 9 9 14 9 9 15 5 5 6 7 7 14 10 10 13 11 11 13 12 12 17 4 4 8 6 6 8 4 4 4 28 28 29 1 1 1 1 1 1 4 5 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 3 5 9 5 9 9 19 12 18 20 21 21 18 10 11 11 14 22 22 15 23 23 6 16 16 14 15 15 13 24 24 13 25 25 17 26 26 8 16 16 8 27 27 28 29 30 29 30 30 115.0099 113.9429 106.1013 114.121 106.0422 99.6886 117.6656 120.3514 116.8111 115.6651 115.6891 112.0169 114.1914 120.1662 120.1775 119.656 120.3097 119.5394 120.1492 120.2853 119.7472 119.9657 122.8772 118.0975 119.0253 120.7618 120.6885 118.4729 120.6291 119.9239 119.4464 120.6448 119.9385 119.4159 117.7078 121.0366 121.2555 119.0486 117.4563 123.4951 128.7691 115.8583 115.3726 105.3419 111.3269 111.3015 110.021 110.0125 108.8032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2 3 9 2 2 3 3 5 5 19 19 17 17 17 1 1 18 18 12 12 20 20 21 21 18 18 17 17 1 1 11 11 1 1 10 10 9 9 22 22 9 9 23 23 5 5 6 6 7 7 15 15 7 7 14 14 12 12 26 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 5 5 5 9 9 9 9 9 9 17 17 19 19 19 12 12 12 12 18 18 13 13 13 13 17 17 18 18 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 12 12 12 10 11 10 11 10 11 8 16 28 29 30 6 16 5 16 8 27 14 15 14 15 4 16 6 27 14 22 14 22 15 23 15 23 13 24 13 24 13 25 13 25 17 26 17 26 10 24 10 24 11 25 11 25 4 8 4 67.4899 -67.3928 -179.9503 24.4626 -155.3573 147.2055 -32.6144 -94.0785 86.1016 0.0567 -179.9797 -179.7162 -60.4919 61.0833 0.7917 -179.233 -179.9992 0.0257 0.0227 -179.9793 158.5334 -24.7022 24.6911 -158.5446 179.9098 -0.0515 -0.0112 179.9908 179.7526 -0.7289 -0.4265 179.092 -179.688 0.7947 0.4912 -179.0262 0.0362 179.7655 -179.4793 0.2499 -0.1659 -179.856 179.3504 -0.3397 179.9431 0.0638 -0.0806 -179.9599 177.1203 -2.6103 0.2856 -179.4449 -177.058 2.6337 -0.2209 179.4708 -179.8653 0.0966 0.0138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 268.2076999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;5;6;7;8;2;3;4;1;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4708,-2.2602,-2.8313;2.2505,-1.6826,-3.6994;2.9356,-3.5008,-1.9652;3.2582,2.2122,1.6989;4.0032,-1.0133,-1.7785;2.0975,-1.1272,-.3751;7.9547,-3.8659,-6.3927;1.7558,.4366,1.3336;4.81,-2.7413,-3.8843;5.2106,-1.8973,-4.941;5.4918,-3.9577,-3.67;3.2631,-.5315,-.749;6.9411,-3.4994,-5.5833;6.2699,-2.277,-5.7875;6.5493,-4.335,-4.5187;3.7037,.6101,-.0479;2.8996,1.0938,1.004;1.3511,-.6654,.6555;2.5815,3.3894,1.2256;8.0371,-4.8257,-6.696;8.6318,-3.1805,-6.696;4.6998,-.9483,-5.1041;5.2003,-4.6085,-2.8457;6.5718,-1.6217,-6.6045;7.0675,-5.2791,-4.3506;4.6388,1.1044,-.3113;.4309,-1.1771,.9374;2.242,3.9801,2.0765;3.2664,3.9838,.6209;1.7232,3.0968,.6209; 0.000000 1.605057 0.000000 1.604924 2.604390 0.000000 6.369407 6.732464 6.794701 0.000000 1.716537 2.685092 2.713349 4.801113 0.000000 3.033511 3.373817 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9.513398 8.938500 11.462094 10.983148 4.499347 4.400357 1.789008 1.777847 0.000000 0.8758083 0.1461210 0.1347150 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 16 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.125295736 0.007086854 0.066826790 0.067799850 -0.026980125 0.022646612 0.044179444 0.042424139 -0.051845433 -0.004189012 -0.003118041 0.001534401 0.025043260 -0.016974315 -0.036315211 -0.035969603 -0.016193589 0.011124183 0.021642825 -0.007486274 -0.017776117 -0.018555226 0.012119487 0.022769531 0.015351066 0.001559401 -0.004164446 0.008567095 -0.001571987 -0.003206327 0.002832068 -0.002741870 -0.005081014 -0.017796544 -0.021595624 -0.006947269 -0.015710893 0.005451579 0.013777195 -0.014377763 0.009688856 0.015363818 -0.019755360 0.003009049 0.010569705 0.002318831 0.020722418 0.020170619 -0.004245017 -0.044664258 -0.029953308 0.069971118 0.034298766 -0.025372561 -0.001499177 -0.000304307 0.000273154 0.007583138 0.003139420 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2.17639 2.21767 2.22005 2.24964 2.27104 2.28473 2.31206 2.31347 2.32936 2.33924 2.35091 2.35956 2.37884 2.40302 2.40789 2.42931 2.44491 2.45071 2.47056 2.47638 2.47992 2.48827 2.50019 2.51752 2.53029 2.55184 2.56172 2.56516 2.57088 2.58890 2.60048 2.61079 2.62520 2.65636 2.66371 2.69653 2.69859 2.72090 2.73494 2.74081 2.74846 2.75114 2.76281 2.76715 2.79219 2.83581 2.84977 2.85972 2.86171 2.93980 2.99055 2.99696 3.02925 3.04804 3.06822 3.14679 3.19305 3.19617 3.21652 3.25262 3.27078 3.28545 3.28812 3.36119 3.41828 3.43072 3.46298 3.50632 3.55173 3.66414 3.79612 3.87749 3.94242 4.02681 4.05019 4.07010 4.09694 4.13535 4.15802 4.18581 4.19326 4.24281 4.29872 4.41971 4.43382 4.43483 4.46245 4.51468 4.67999 4.80617 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O O N N N N C C C C C C C C C C C H H H H H H H H H H H 1.100786 -0.622813 -0.624706 -0.529100 -0.705468 -0.522607 -0.670878 -0.548693 -0.176940 -0.107625 -0.105124 0.445782 0.271016 -0.126949 -0.126763 -0.179755 0.542287 0.217589 -0.072160 0.283267 0.283335 0.113773 0.112930 0.100694 0.101017 0.083167 0.094961 0.123796 0.122716 0.122464 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.4155 8.7253 8.6975 14.9197 -102.3096 -140.6493 -126.0173 6.1711 -5.0460 -17.5838 20.6825 -17.6573 -3.0252 6.1711 -5.0460 -17.5838 -988.0688 586.3401 761.0645 -475.7882 12.9531 4.6110 -304.0642 215.3148 359.8832 35.3855 -8936.9185 -4959.7139 -7224.9801 842.1277 1320.6460 2901.5653 -3032.6810 3075.7771 -2793.3511 -2524.3019 -1571.0898 -2406.4851 -8.7968 1527.1693 651.9098 0 -1268.7650778 5.299E-9 5.141E-6 15.3769424,-13.1277467,-2.2491957,4.5880767,-3.7515492,-13.0731124 C01 [X(C11H11N4O3S1)] 4.2002521 0.8912504 -0.9387882 -0.000002999 0.000005480 -0.000005133 0.000000614 0.000011758 -0.000006405 -0.000009057 0.000004697 -0.000009177 0.000005632 -0.000006061 0.000007640 -0.000000487 0.000000877 -0.000000770 -0.000001434 0.000005054 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;5;6;7;8;2;3;4;1;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2752,-2.3632,-2.9323;2.2215,-1.9493,-3.9037;2.9372,-3.5586,-2.1068;3.5589,2.336,1.1004;3.914,-1.1296,-2.0857;1.8499,-.7728,-.92;8.0222,-3.9461,-6.2311;1.6987,.9988,.6977;4.7021,-2.8264,-3.914;4.8718,-2.301,-5.1973;5.6488,-3.718,-3.4008;3.1601,-.4555,-1.1824;6.9464,-3.5455,-5.4513;5.9802,-2.6543,-5.9594;6.7592,-4.0736,-4.1574;3.7598,.621,-.4838;2.9811,1.3055,.4372;1.2257,-.0338,-.0132;2.7584,3.0462,2.0535;8.8255,-4.2931,-5.7241;8.287,-3.3111,-6.9723;4.1286,-1.621,-5.5993;5.5103,-4.1391,-2.4106;6.104,-2.2449,-6.9583;7.4904,-4.7689,-3.7539;4.7904,.8996,-.6656;.1858,-.2995,.1833;3.4101,3.8224,2.4562;1.8845,3.5003,1.579;2.4202,2.3873,2.8576; Gaussian 16 GINC-ART ANDREA 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 0 0 0 0 0 0 268.2076999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;5;6;7;8;2;3;4;1;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2752,-2.3632,-2.9323;2.2215,-1.9493,-3.9037;2.9372,-3.5586,-2.1068;3.5589,2.336,1.1004;3.914,-1.1296,-2.0857;1.8499,-.7728,-.92;8.0222,-3.9461,-6.2311;1.6987,.9988,.6977;4.7021,-2.8264,-3.914;4.8718,-2.301,-5.1973;5.6488,-3.718,-3.4008;3.1601,-.4555,-1.1824;6.9464,-3.5455,-5.4513;5.9802,-2.6543,-5.9594;6.7592,-4.0736,-4.1574;3.7598,.621,-.4838;2.9811,1.3055,.4372;1.2257,-.0338,-.0132;2.7584,3.0462,2.0535;8.8255,-4.2931,-5.7241;8.287,-3.3111,-6.9723;4.1286,-1.621,-5.5993;5.5103,-4.1391,-2.4106;6.104,-2.2449,-6.9583;7.4904,-4.7689,-3.7539;4.7904,.8996,-.6656;.1858,-.2995,.1833;3.4101,3.8224,2.4562;1.8845,3.5003,1.579;2.4202,2.3873,2.8576; 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 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 16 16 18 19 19 19 2 3 5 9 17 19 12 12 18 13 20 21 17 18 10 11 14 22 15 23 16 14 15 24 25 17 26 27 28 29 30 1.4916 1.4915 1.6269 1.7929 1.3548 1.433 1.356 1.3734 1.3259 1.3878 1.0113 1.0113 1.3441 1.34 1.397 1.398 1.3907 1.0847 1.39 1.0849 1.4165 1.4092 1.41 1.0866 1.0867 1.3868 1.083 1.0911 1.0905 1.0932 1.0933 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 2 2 3 3 5 17 1 12 13 13 20 17 1 1 10 9 9 14 9 9 15 5 5 6 7 7 14 10 10 13 11 11 13 12 12 17 4 4 8 6 6 8 4 4 4 28 28 29 1 1 1 1 1 1 4 5 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 3 5 9 5 9 9 19 12 18 20 21 21 18 10 11 11 14 22 22 15 23 23 6 16 16 14 15 15 13 24 24 13 25 25 17 26 26 8 16 16 8 27 27 28 29 30 29 30 30 115.0099 113.9429 106.1013 114.121 106.0422 99.6886 117.6656 120.3514 116.8111 115.6651 115.6891 112.0169 114.1914 120.1662 120.1775 119.656 120.3097 119.5394 120.1492 120.2853 119.7472 119.9657 122.8772 118.0975 119.0253 120.7618 120.6885 118.4729 120.6291 119.9239 119.4464 120.6448 119.9385 119.4159 117.7078 121.0366 121.2555 119.0486 117.4563 123.4951 128.7691 115.8583 115.3726 105.3419 111.3269 111.3015 110.021 110.0125 108.8032 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2 3 9 2 2 3 3 5 5 19 19 17 17 17 1 1 18 18 12 12 20 20 21 21 18 18 17 17 1 1 11 11 1 1 10 10 9 9 22 22 9 9 23 23 5 5 6 6 7 7 15 15 7 7 14 14 12 12 26 26 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 5 5 5 9 9 9 9 9 9 17 17 19 19 19 12 12 12 12 18 18 13 13 13 13 17 17 18 18 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 12 12 12 10 11 10 11 10 11 8 16 28 29 30 6 16 5 16 8 27 14 15 14 15 4 16 6 27 14 22 14 22 15 23 15 23 13 24 13 24 13 25 13 25 17 26 17 26 10 24 10 24 11 25 11 25 4 8 4 8 67.4899 -67.3928 -179.9503 24.4626 -155.3573 147.2055 -32.6144 -94.0785 86.1016 0.0567 -179.9797 -179.7162 -60.4919 61.0833 0.7917 -179.233 -179.9992 0.0257 0.0227 -179.9793 158.5334 -24.7022 24.6911 -158.5446 179.9098 -0.0515 -0.0112 179.9908 179.7526 -0.7289 -0.4265 179.092 -179.688 0.7947 0.4912 -179.0262 0.0362 179.7655 -179.4793 0.2499 -0.1659 -179.856 179.3504 -0.3397 179.9431 0.0638 -0.0806 -179.9599 177.1203 -2.6103 0.2856 -179.4449 -177.058 2.6337 -0.2209 179.4708 -179.8653 0.0966 0.0138 179.9757 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00047 0.00324 0.00557 0.00647 0.00942 0.01231 0.01358 0.01407 0.01606 0.01640 0.01742 0.01927 0.01949 0.01999 0.02177 0.02252 0.02770 0.02791 0.02832 0.02837 0.04470 0.04944 0.05993 0.08323 0.08664 0.10088 0.11092 0.11318 0.11791 0.12547 0.12659 0.13014 0.13197 0.13967 0.14265 0.15048 0.16775 0.17013 0.17448 0.18325 0.18504 0.18643 0.19096 0.19344 0.19859 0.20021 0.20562 0.21410 0.23434 0.23739 0.24065 0.24582 0.28166 0.29871 0.31432 0.32233 0.33409 0.33874 0.34373 0.34604 0.35189 0.35712 0.35864 0.36430 0.36498 0.36607 0.36873 0.37734 0.39399 0.41553 0.41768 0.44782 0.46143 0.46773 0.47133 0.47548 0.47903 0.49483 0.50790 0.51010 0.52142 0.53190 0.53869 0.57542 Angle between quadratic step and forces= 79.78 degrees. 1 2 0.00001790 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 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.81880 2.81849 3.07437 3.38802 2.56028 2.70806 2.56243 2.59534 2.50562 2.62263 1.91113 1.91117 2.53995 2.53220 2.63995 2.64187 2.62810 2.04972 2.62674 2.05018 2.67683 2.66302 2.66446 2.05343 2.05349 2.62063 2.04653 2.06186 2.06082 2.06583 2.06598 2.00730 1.98868 1.85182 1.99179 1.85079 1.73989 2.05365 2.10053 2.03874 2.01874 2.01916 1.95506 1.99302 2.09730 2.09749 2.08839 2.09980 2.08636 2.09700 2.09937 2.08998 2.09380 2.14461 2.06119 2.07738 2.10769 2.10641 2.06774 2.10538 2.09307 2.08473 2.10565 2.09332 2.08420 2.05439 2.11249 2.11631 2.07779 2.05000 2.15540 2.24745 2.02211 2.01363 1.83856 1.94302 1.94258 1.92023 1.92008 1.89897 1.17792 -1.17623 -3.14072 0.42695 -2.71150 2.56922 -0.56923 -1.64198 1.50276 0.00099 -3.14124 -3.13664 -1.05578 1.06610 0.01382 -3.12821 -3.14158 0.00045 0.00040 -3.14123 2.76693 -0.43114 0.43094 -2.76713 3.14002 -0.00090 -0.00019 3.14143 3.13727 -0.01272 -0.00744 3.12574 -3.13615 0.01387 0.00857 -3.12460 0.00063 3.13750 -3.13251 0.00436 -0.00290 -3.13908 3.13025 -0.00593 3.14060 0.00111 -0.00141 -3.14089 3.09133 -0.04556 0.00499 -3.13190 -3.09024 0.04597 -0.00386 3.13236 -3.13924 0.00169 0.00024 3.14117 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -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 0.00002 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 0.00002 0.00002 0.00002 0.00002 0.00002 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 2.81880 2.81848 3.07437 3.38802 2.56028 2.70806 2.56243 2.59534 2.50562 2.62263 1.91113 1.91117 2.53995 2.53220 2.63995 2.64187 2.62810 2.04972 2.62674 2.05018 2.67683 2.66302 2.66446 2.05343 2.05349 2.62063 2.04653 2.06186 2.06082 2.06583 2.06598 2.00730 1.98868 1.85182 1.99179 1.85079 1.73989 2.05365 2.10052 2.03874 2.01874 2.01916 1.95506 1.99302 2.09730 2.09749 2.08839 2.09980 2.08636 2.09700 2.09937 2.08998 2.09380 2.14461 2.06119 2.07738 2.10769 2.10641 2.06774 2.10538 2.09307 2.08473 2.10565 2.09332 2.08420 2.05439 2.11249 2.11631 2.07779 2.05000 2.15540 2.24745 2.02211 2.01363 1.83856 1.94302 1.94258 1.92023 1.92008 1.89897 1.17794 -1.17621 -3.14071 0.42697 -2.71147 2.56924 -0.56921 -1.64196 1.50278 0.00099 -3.14124 -3.13664 -1.05579 1.06610 0.01381 -3.12821 -3.14158 0.00045 0.00040 -3.14123 2.76693 -0.43113 0.43094 -2.76712 3.14002 -0.00090 -0.00020 3.14143 3.13728 -0.01272 -0.00745 3.12574 -3.13615 0.01387 0.00857 -3.12460 0.00063 3.13750 -3.13250 0.00436 -0.00290 -3.13908 3.13025 -0.00593 3.14060 0.00111 -0.00141 -3.14089 3.09133 -0.04556 0.00498 -3.13190 -3.09024 0.04597 -0.00385 3.13236 -3.13924 0.00169 0.00024 3.14117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000058 0.000018 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -5.353649e-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 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 16 16 18 19 19 19 2 3 5 9 17 19 12 12 18 13 20 21 17 18 10 11 14 22 15 23 16 14 15 24 25 17 26 27 28 29 30 1.4916 1.4915 1.6269 1.7929 1.3548 1.433 1.356 1.3734 1.3259 1.3878 1.0113 1.0113 1.3441 1.34 1.397 1.398 1.3907 1.0847 1.39 1.0849 1.4165 1.4092 1.41 1.0866 1.0867 1.3868 1.083 1.0911 1.0905 1.0932 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 2 2 3 3 5 17 1 12 13 13 20 17 1 1 10 9 9 14 9 9 15 5 5 6 7 7 14 10 10 13 11 11 13 12 12 17 4 4 8 6 6 8 4 4 4 28 28 29 1 1 1 1 1 1 4 5 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 3 5 9 5 9 9 19 12 18 20 21 21 18 10 11 11 14 22 22 15 23 23 6 16 16 14 15 15 13 24 24 13 25 25 17 26 26 8 16 16 8 27 27 28 29 30 29 30 30 115.0099 113.9429 106.1013 114.121 106.0422 99.6886 117.6656 120.3514 116.8111 115.6651 115.6891 112.0169 114.1914 120.1662 120.1775 119.656 120.3097 119.5394 120.1492 120.2853 119.7472 119.9657 122.8772 118.0975 119.0253 120.7618 120.6885 118.4729 120.6291 119.9239 119.4464 120.6448 119.9385 119.4159 117.7078 121.0366 121.2555 119.0486 117.4563 123.4951 128.7691 115.8583 115.3726 105.3419 111.3269 111.3015 110.021 110.0125 108.8032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2 3 9 2 2 3 3 5 5 19 19 17 17 17 1 1 18 18 12 12 20 20 21 21 18 18 17 17 1 1 11 11 1 1 10 10 9 9 22 22 9 9 23 23 5 5 6 6 7 7 15 15 7 7 14 14 12 12 26 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 5 5 5 9 9 9 9 9 9 17 17 19 19 19 12 12 12 12 18 18 13 13 13 13 17 17 18 18 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 12 12 12 10 11 10 11 10 11 8 16 28 29 30 6 16 5 16 8 27 14 15 14 15 4 16 6 27 14 22 14 22 15 23 15 23 13 24 13 24 13 25 13 25 17 26 17 26 10 24 10 24 11 25 11 25 4 8 4 67.4899 -67.3928 -179.9503 24.4626 -155.3573 147.2055 -32.6144 -94.0785 86.1016 0.0567 -179.9797 -179.7162 -60.4919 61.0833 0.7917 -179.233 -179.9992 0.0257 0.0227 -179.9793 158.5334 -24.7022 24.6911 -158.5446 179.9098 -0.0515 -0.0112 179.9908 179.7526 -0.7289 -0.4265 179.092 -179.688 0.7947 0.4912 -179.0262 0.0362 179.7655 -179.4793 0.2499 -0.1659 -179.856 179.3504 -0.3397 179.9431 0.0638 -0.0806 -179.9599 177.1203 -2.6103 0.2856 -179.4449 -177.058 2.6337 -0.2209 179.4708 -179.8653 0.0966 0.0138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 30 30 30 1.00e+00 60 F 0.000000 1.491643 0.000000 1.491478 2.516078 0.000000 6.198900 6.722575 6.739370 0.000000 1.626886 2.615611 2.618108 4.721001 0.000000 2.934348 3.228705 3.217374 4.082567 2.397243 0.000000 5.993504 6.561452 6.558732 10.636622 6.480329 8.739319 0.000000 5.192922 5.489799 5.492717 2.326057 4.145558 2.403891 10.604210 0.000000 1.792861 2.631106 2.629974 7.287081 2.615885 4.616974 4.200714 6.702338 0.000000 2.771853 2.970058 3.856804 7.930120 3.460001 5.455525 3.701393 7.463880 1.397001 0.000000 2.772851 3.889350 3.008668 7.828103 3.382084 5.409233 3.700818 7.392546 1.398019 2.416352 0.000000 2.591305 3.243087 3.245494 3.628066 1.355982 1.373397 7.830317 2.790341 3.931968 4.738684 4.664567 0.000000 4.606588 5.221808 5.220998 9.433538 5.134090 7.361696 1.387837 9.273620 2.813733 2.432488 2.432717 6.488989 0.000000 4.070018 4.341753 4.991962 8.978099 4.647497 6.781960 2.431581 8.717473 2.418008 1.390732 2.790646 5.967161 1.409211 0.000000 4.070009 5.016773 4.367828 8.886505 4.588509 6.743729 2.431359 8.655156 2.417972 2.790287 1.390012 5.907183 1.409971 2.422482 0.000000 3.890476 4.546212 4.558485 2.343357 2.377915 2.404286 8.488739 2.405618 4.953659 5.656129 5.559127 1.416519 7.224257 6.755715 6.673191 0.000000 4.989987 5.478485 5.489406 1.354840 3.628384 2.727819 9.872139 1.344082 6.242393 6.951936 6.861646 2.399254 8.598250 8.098818 8.019959 1.386777 0.000000 4.260056 4.449324 4.442629 3.507143 3.566970 1.325918 10.008099 1.339980 5.924567 6.731231 6.679281 2.299351 8.638942 8.051690 8.007189 2.659317 2.253484 0.000000 7.374828 7.793045 7.807953 1.433043 5.992175 4.924649 12.051388 2.674498 8.595170 9.253859 9.157414 4.784855 10.831060 10.348061 10.260326 3.649998 2.385826 4.013382 0.000000 6.505769 7.240211 6.949554 10.874574 6.882493 9.172326 1.011325 10.956142 4.736078 4.458469 3.977495 8.212851 2.040749 3.291972 2.602350 8.790390 10.171701 10.417013 12.294998 0.000000 6.506813 6.932642 7.235638 10.927647 6.910936 9.192938 1.011348 10.991437 4.737070 3.979275 4.458898 8.243931 2.041027 2.603614 3.292285 8.835037 10.215996 10.441868 12.346923 1.677038 0.000000 2.896912 2.572928 4.167868 7.801821 3.554293 5.273322 4.578872 7.240232 2.149939 1.084665 3.397330 4.669622 3.415496 2.150792 3.874893 5.597397 6.805918 6.492356 9.067858 5.405311 4.694066 0.000000 2.902002 4.223784 2.655133 7.619885 3.422107 5.191567 4.576395 7.112593 2.153275 3.398793 1.084906 4.538787 3.414764 3.875495 2.148400 5.425471 6.644621 6.399936 8.895540 4.689775 5.404189 4.291620 0.000000 4.921866 4.948934 5.940626 9.612726 5.457294 7.531640 2.665091 9.409765 3.401647 2.150028 3.877253 6.725265 2.161532 1.086627 3.408583 7.458386 8.777870 8.770481 10.972760 3.622889 2.429519 2.477578 4.962076 0.000000 4.922404 5.977736 4.990851 9.460474 5.368206 7.470922 2.663910 9.307405 3.401967 3.876936 2.149566 6.630895 2.161917 3.408291 1.086663 7.325429 8.648548 8.698306 10.825607 2.427099 3.621909 4.961520 2.474231 4.308245 0.000000 4.252072 5.019997 5.038535 2.588168 2.627246 3.392370 8.056105 3.380429 4.943981 5.548595 5.435093 2.182025 6.878217 6.486127 6.387635 1.082975 2.157420 3.742213 4.016286 8.296682 8.350500 5.579679 5.380729 7.156200 6.997106 0.000000 4.848757 4.854833 4.841163 4.377716 4.442632 2.051943 10.763469 2.058881 6.600772 7.410512 7.373987 3.276585 9.380326 8.766580 8.734750 3.750398 3.233270 1.091087 4.616233 11.202292 11.220623 7.122547 7.058399 9.476931 9.425161 4.833271 0.000000 8.204704 8.670270 8.690475 2.017386 6.738375 5.911769 12.533655 3.740805 9.298171 9.910088 9.806849 5.621647 11.371916 10.925929 10.830720 4.360644 3.255041 5.073466 1.090539 12.732118 12.789413 9.748780 9.564697 11.519664 11.358940 4.493777 5.705416 0.000000 7.527744 7.737639 8.032509 2.094797 6.243785 4.950289 12.414458 2.658620 8.839616 9.407309 9.543133 4.990087 11.166488 10.558446 10.678637 4.007754 2.706144 3.931769 1.093189 12.737744 12.669334 9.098982 9.350072 11.121892 11.324532 4.499556 4.389932 1.789036 0.000000 7.538042 8.034959 7.763152 2.094550 6.247919 4.958009 12.413696 2.667118 8.845589 9.637035 9.320172 4.995087 11.167899 10.762468 10.477640 4.009918 2.709866 3.940856 1.093269 12.621471 12.787436 9.513398 8.938500 11.462094 10.983148 4.499347 4.400357 1.789008 1.777847 0.000000 0.8758083 0.1461210 0.1347150 1 -1268.76507781 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111 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. CalDSu exits because no D1Ps are significant. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.13D-14 1.08D-09 XBig12= 1.98D+02 7.07D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.13D-14 1.08D-09 XBig12= 3.56D+01 8.82D-01. 90 vectors produced by pass 2 Test12= 2.13D-14 1.08D-09 XBig12= 3.22D-01 7.52D-02. 90 vectors produced by pass 3 Test12= 2.13D-14 1.08D-09 XBig12= 2.79D-03 5.20D-03. 90 vectors produced by pass 4 Test12= 2.13D-14 1.08D-09 XBig12= 7.04D-06 2.73D-04. 84 vectors produced by pass 5 Test12= 2.13D-14 1.08D-09 XBig12= 9.24D-09 8.18D-06. 27 vectors produced by pass 6 Test12= 2.13D-14 1.08D-09 XBig12= 8.70D-12 2.74D-07. 3 vectors produced by pass 7 Test12= 2.13D-14 1.08D-09 XBig12= 7.59D-15 8.30D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 564 with 93 vectors. Isotropic polarizability for W= 0.000000 231.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT3916S 2019-06-11T22:24:28.000 -14.31306 -14.30867 -14.29205 -10.27272 -10.25056 -10.24180 -10.23508 -10.22999 -10.19805 -10.19599 -10.19549 -10.18720 -10.18690 -10.17077 -8.10239 -6.06705 -6.06694 -6.06571 -1.06855 -1.06649 -0.96119 -0.95417 -0.92008 -0.89270 -0.84555 -0.83582 -0.76966 -0.74808 -0.73937 -0.70340 -0.65243 -0.63647 -0.61615 -0.59901 -0.56434 -0.53079 -0.51863 -0.51197 -0.50902 -0.47478 -0.46465 -0.46056 -0.44609 -0.44036 -0.43992 -0.43470 -0.42205 -0.41832 -0.40804 -0.40579 -0.39455 -0.38037 -0.34809 -0.34373 -0.34303 -0.32927 -0.31898 -0.31768 -0.28797 -0.28354 -0.28262 -0.26998 -0.25508 -0.25454 -0.24448 -0.24103 -0.20668 -0.19641 -0.00528 -0.00032 0.00010 0.01252 0.08757 0.10157 0.11452 0.12578 0.12995 0.13106 0.13770 0.14448 0.15458 0.15739 0.16145 0.17071 0.17481 0.17871 0.18486 0.18699 0.20575 0.21526 0.24265 0.25349 0.28507 0.28947 0.30870 0.31558 0.33156 0.34249 0.34469 0.35646 0.37679 0.38337 0.41623 0.42324 0.43079 0.45012 0.49153 0.50341 0.51703 0.52741 0.53190 0.54011 0.55291 0.55385 0.55709 0.56348 0.58070 0.58637 0.59023 0.59344 0.59520 0.59667 0.60711 0.61052 0.62445 0.64127 0.64903 0.66389 0.66559 0.67650 0.69575 0.70278 0.71317 0.72433 0.72709 0.76970 0.77572 0.78118 0.78388 0.79661 0.81285 0.81933 0.82502 0.83430 0.83493 0.84562 0.85031 0.85357 0.85566 0.86570 0.87516 0.87837 0.88807 0.89151 0.90858 0.91763 0.92077 0.92212 0.93327 0.95781 0.96183 0.97656 0.98776 0.99996 1.00193 1.00832 1.03650 1.04021 1.04344 1.05377 1.06534 1.07279 1.08522 1.11685 1.15192 1.15706 1.18706 1.19242 1.20355 1.21485 1.23816 1.24592 1.26426 1.28964 1.29479 1.29723 1.32213 1.32459 1.33828 1.35233 1.37640 1.39157 1.40032 1.40261 1.41013 1.42144 1.43581 1.44276 1.46247 1.47007 1.50075 1.50877 1.55051 1.55935 1.57305 1.60273 1.61982 1.66484 1.73701 1.75227 1.75903 1.76200 1.78001 1.78492 1.79635 1.80865 1.81427 1.82016 1.83978 1.84163 1.85418 1.86122 1.86575 1.88119 1.89759 1.91487 1.91534 1.91863 1.93321 1.94531 1.95297 1.95523 1.96634 1.97407 1.98889 2.00705 2.00973 2.03115 2.04573 2.04986 2.06211 2.06501 2.08067 2.10450 2.11274 2.12530 2.13202 2.13907 2.16634 2.17639 2.21767 2.22005 2.24964 2.27104 2.28473 2.31206 2.31347 2.32936 2.33924 2.35091 2.35956 2.37884 2.40302 2.40789 2.42931 2.44491 2.45071 2.47056 2.47638 2.47992 2.48827 2.50019 2.51752 2.53029 2.55184 2.56172 2.56516 2.57088 2.58890 2.60048 2.61079 2.62520 2.65636 2.66371 2.69653 2.69859 2.72090 2.73494 2.74081 2.74846 2.75114 2.76281 2.76715 2.79219 2.83581 2.84977 2.85972 2.86171 2.93980 2.99055 2.99696 3.02925 3.04804 3.06822 3.14679 3.19305 3.19617 3.21652 3.25262 3.27078 3.28545 3.28812 3.36119 3.41828 3.43072 3.46298 3.50632 3.55173 3.66414 3.79612 3.87749 3.94242 4.02681 4.05019 4.07010 4.09694 4.13535 4.15802 4.18581 4.19326 4.24281 4.29872 4.41971 4.43382 4.43483 4.46245 4.51468 4.67999 4.80617 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O O N N N N C C C C C C C C C C C H H H H H H H H H H H 1.100786 -0.622814 -0.624705 -0.529100 -0.705468 -0.522607 -0.670878 -0.548693 -0.176940 -0.107626 -0.105124 0.445782 0.271016 -0.126947 -0.126764 -0.179755 0.542287 0.217589 -0.072160 0.283267 0.283335 0.113773 0.112930 0.100694 0.101017 0.083167 0.094961 0.123796 0.122716 0.122464 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O O N N N N C C C C C C C C C C C 1.100786 -0.622814 -0.624705 -0.529100 -0.705468 -0.522607 -0.104275 -0.548693 -0.176940 0.006147 0.007806 0.445782 0.271016 -0.026253 -0.025747 -0.096588 0.542287 0.312550 0.296815 -1.00000 237.225 -42.870 209.424 -63.551 58.646 247.921 284.176 -38.015 242.650 -57.073 42.384 281.847 -13.3909 -6.1665 -0.0017 0.0004 0.0013 9.8215 15.8648 31.4161 38.4659 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.4140 30.9310 38.4603 52.3638 98.3041 105.5635 151.0467 165.4760 169.2927 194.6039 215.8367 234.8534 271.4268 293.4474 327.5591 349.4899 350.3088 405.9032 418.2040 462.7812 467.2558 496.6633 506.4219 509.6884 539.9566 573.7881 621.8086 641.0211 648.4380 705.3814 713.8522 723.7438 773.7367 776.4747 828.5504 830.6712 834.9160 841.9958 854.8164 955.9461 965.3482 974.9992 987.7839 1004.2736 1023.1730 1048.9285 1062.4130 1087.6456 1125.4110 1151.1684 1172.6880 1188.0791 1194.6337 1202.5398 1207.4912 1287.3164 1323.7008 1324.2722 1327.5679 1370.8345 1376.6190 1439.8836 1469.6715 1484.2844 1484.9958 1499.7992 1511.6417 1539.1954 1541.6047 1622.7602 1631.6704 1649.3190 1665.1845 3054.5470 3128.4338 3136.3047 3160.1519 3183.6457 3184.3720 3212.6534 3215.6855 3226.4114 3570.8347 3676.1851 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