Gaussian 16 GINC-WATSON ANDREA NEW-compound opt 6-31G** ES64L-G16RevA.03 9-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 264.21569999999986 -1 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;5;6;2;3;4;1;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6923,.339,-.0037;-1.7191,-.966,.9316;-1.0432,-.0765,-1.4116;1.2207,.4609,.2021;-.692,1.5143,.7551;-7.2888,2.1555,-.8433;-3.3424,.9321,-.2472;-3.8089,1.2232,-1.5462;-4.2158,1.0791,.849;.6722,1.4291,.7858;1.4948,2.3752,1.4742;-6.0141,1.759,-.6559;-5.14,1.6271,-1.7533;-5.5492,1.4812,.645;.9792,3.5968,1.9827;2.8725,2.1046,1.6922;1.7933,4.4762,2.7252;3.6886,2.9863,2.4219;3.1452,4.1666,2.9526;-7.5065,3.1393,-.9135;-8.0261,1.4688,-.9135;-3.1344,1.1353,-2.398;-3.8583,.8807,1.8595;-5.4935,1.8375,-2.7626;-6.2231,1.5778,1.4962;-.0614,3.8646,1.7995;3.316,1.1946,1.2881;1.3753,5.3999,3.1253;4.7425,2.7548,2.5762;3.7706,4.8399,3.5388; 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 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 2 3 5 7 10 10 12 20 21 8 9 13 22 14 23 11 15 16 13 14 24 25 17 26 18 27 19 28 19 29 30 1.6058 1.605 1.7198 1.7703 1.2566 1.3673 1.348 1.01 1.01 1.4106 1.4093 1.4063 1.09 1.4076 1.09 1.4303 1.4201 1.4208 1.4092 1.4091 1.09 1.09 1.4097 1.09 1.4057 1.09 1.4055 1.09 1.4035 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 1 12 12 20 1 1 8 7 7 13 7 7 14 4 4 5 10 10 15 6 6 13 8 8 12 9 9 12 11 11 17 11 11 18 15 15 19 16 16 19 17 17 18 1 1 1 1 1 1 5 6 6 6 7 7 7 8 8 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 3 5 7 5 7 7 10 20 21 21 8 9 9 13 22 22 14 23 23 5 11 11 15 16 16 13 14 14 12 24 24 12 25 25 17 26 26 18 27 27 19 28 28 19 29 29 18 30 30 107.895 107.9423 109.6831 109.1917 110.0651 111.9553 123.2085 119.9999 120.0005 119.9996 120.2681 120.3702 119.3333 120.5199 119.8913 119.5888 120.2702 119.9252 119.8046 118.2315 118.8339 122.9213 122.1757 120.3678 117.4485 120.3891 119.889 119.721 119.9591 119.92 120.1209 120.1793 119.8577 119.963 121.034 119.8543 119.1117 121.5428 119.7768 118.6804 120.2167 120.0412 119.7421 119.9341 120.1074 119.9585 119.7641 120.1861 120.0498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2 3 7 2 2 3 3 5 5 1 1 20 20 21 21 1 1 9 9 1 1 8 8 7 7 22 22 7 7 23 23 4 4 5 5 10 10 16 16 10 10 15 15 6 6 14 14 6 6 13 13 11 11 26 26 11 11 27 27 15 15 28 28 16 16 29 29 1 1 1 1 1 1 1 1 1 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 5 5 5 7 7 7 7 7 7 10 10 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 10 10 10 8 9 8 9 8 9 4 11 13 14 13 14 13 22 13 22 14 23 14 23 12 24 12 24 12 25 12 25 15 16 15 16 17 26 17 26 18 27 18 27 8 24 8 24 9 25 9 25 19 28 19 28 19 29 19 29 18 30 18 30 17 30 17 30 74.2741 -42.7713 -164.9119 -130.5644 47.4859 -12.0037 166.0467 109.6363 -72.3133 1.7925 -176.8651 -83.6874 95.9726 96.3126 -84.0274 176.6316 -3.3686 -1.4389 178.5609 -176.5432 3.4569 1.5252 -178.4747 0.7699 -179.2304 -179.2299 0.7699 -0.9492 179.0506 179.0507 -0.9495 170.2631 -10.7911 -11.0871 167.8588 176.262 -3.738 -2.7131 177.2869 -176.8614 3.1395 2.1332 -177.8659 179.4844 -0.5154 -0.1762 179.824 -179.3959 0.6042 0.2664 -179.7334 1.2618 -178.7374 -178.7382 1.2625 -0.0806 179.9187 179.9185 -0.0822 0.8771 -179.1243 -179.1236 0.8749 -1.4588 178.5426 178.5419 -1.4567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00219 0.00700 0.00865 0.01041 0.01526 0.01796 0.01868 0.01916 0.01940 0.01954 0.01976 0.01984 0.01992 0.02007 0.02020 0.02023 0.02027 0.02070 0.02074 0.02125 0.02228 0.02372 0.03044 0.06289 0.13210 0.13951 0.14431 0.14954 0.15322 0.15937 0.15971 0.15999 0.16005 0.16011 0.16028 0.16069 0.16185 0.19340 0.19983 0.21448 0.21973 0.22034 0.22098 0.22501 0.23594 0.24194 0.25011 0.25154 0.25400 0.26979 0.28104 0.30168 0.32175 0.34478 0.34812 0.34813 0.34814 0.34816 0.34873 0.34907 0.34958 0.35068 0.36329 0.38358 0.39936 0.40149 0.40931 0.41289 0.42829 0.43062 0.43783 0.44151 0.44442 0.44753 0.45224 0.45959 0.46032 0.46781 0.51275 0.52625 0.54900 0.57528 0.80285 -8.46016084e-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 D61 D62 D63 D64 D65 D66 D67 2.81527 2.81632 3.08955 3.38619 2.35719 2.56501 2.62109 1.91093 1.91102 2.64351 2.63884 2.62515 2.05050 2.62889 2.04939 2.86459 2.65037 2.64873 2.66592 2.66217 2.05340 2.05335 2.63675 2.04870 2.63536 2.04970 2.64140 2.05307 2.64100 2.05308 2.05283 2.01330 1.98382 1.85551 1.97719 1.85651 1.74693 2.04791 2.02140 2.02077 1.95700 2.09617 2.09804 2.08893 2.09920 2.09278 2.09115 2.09923 2.08474 2.09916 2.22945 2.07415 1.97959 2.14131 2.06730 2.07457 2.10624 2.10822 2.06780 2.10548 2.09325 2.08444 2.10568 2.09296 2.08454 2.10318 2.07554 2.10447 2.10736 2.06231 2.11352 2.09762 2.09117 2.09439 2.09451 2.09339 2.09529 2.08914 2.09682 2.09723 1.15459 -1.18819 3.12546 -2.84689 0.28374 -0.69254 2.43808 1.36840 -1.78415 0.00359 -3.13705 0.42476 -2.76358 2.76869 -0.41965 3.13940 0.00954 0.00871 -3.12114 -3.13748 -0.00730 -0.00681 3.12338 -0.00251 -3.14016 3.12736 -0.01029 -0.00131 3.13821 -3.13140 0.00811 -3.12188 0.01737 0.01885 -3.12508 3.13783 -0.00313 -0.00141 3.14082 -3.13877 0.00249 0.00057 -3.14135 3.09042 -0.05510 -0.00549 3.13218 -3.08845 0.05521 0.00740 -3.13212 0.00106 -3.14029 -3.14118 0.00065 0.00064 -3.14142 -3.14062 0.00051 0.00016 -3.14144 3.14151 -0.00009 -0.00100 3.14059 3.14105 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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 0.00002 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 0.00001 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 2.81527 2.81632 3.08954 3.38619 2.35718 2.56501 2.62109 1.91093 1.91102 2.64351 2.63884 2.62515 2.05050 2.62889 2.04939 2.86460 2.65037 2.64872 2.66592 2.66217 2.05340 2.05335 2.63675 2.04870 2.63536 2.04970 2.64140 2.05307 2.64100 2.05308 2.05283 2.01330 1.98382 1.85551 1.97719 1.85651 1.74693 2.04791 2.02140 2.02077 1.95700 2.09617 2.09804 2.08893 2.09920 2.09278 2.09115 2.09923 2.08475 2.09916 2.22945 2.07415 1.97959 2.14131 2.06730 2.07457 2.10624 2.10822 2.06780 2.10548 2.09325 2.08444 2.10568 2.09296 2.08454 2.10317 2.07554 2.10447 2.10736 2.06231 2.11352 2.09762 2.09117 2.09439 2.09451 2.09339 2.09529 2.08914 2.09682 2.09723 1.15459 -1.18820 3.12546 -2.84687 0.28376 -0.69252 2.43810 1.36842 -1.78413 0.00359 -3.13704 0.42476 -2.76358 2.76870 -0.41964 3.13940 0.00954 0.00871 -3.12114 -3.13748 -0.00730 -0.00681 3.12338 -0.00251 -3.14016 3.12736 -0.01029 -0.00131 3.13821 -3.13140 0.00811 -3.12187 0.01738 0.01886 -3.12507 3.13782 -0.00313 -0.00142 3.14082 -3.13877 0.00249 0.00057 -3.14135 3.09042 -0.05510 -0.00549 3.13218 -3.08845 0.05521 0.00740 -3.13212 0.00106 -3.14029 -3.14118 0.00065 0.00064 -3.14142 -3.14062 0.00051 0.00016 -3.14144 3.14151 -0.00009 -0.00101 3.14059 3.14105 -0.00053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000058 0.000017 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.055708e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 4 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 2 3 5 7 10 10 12 20 21 8 9 13 22 14 23 11 15 16 13 14 24 25 17 26 18 27 19 28 19 29 30 1.4898 1.4903 1.6349 1.7919 1.2474 1.3573 1.387 1.0112 1.0113 1.3989 1.3964 1.3892 1.0851 1.3912 1.0845 1.5159 1.4025 1.4016 1.4107 1.4088 1.0866 1.0866 1.3953 1.0841 1.3946 1.0847 1.3978 1.0864 1.3976 1.0864 1.0863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 12 12 20 1 1 8 7 7 13 7 7 14 4 4 5 10 10 15 6 6 13 8 8 12 9 9 12 11 11 17 11 11 18 15 15 19 16 16 19 17 17 18 1 1 1 1 1 1 5 6 6 6 7 7 7 8 8 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 3 5 7 5 7 7 10 20 21 21 8 9 9 13 22 22 14 23 23 5 11 11 15 16 16 13 14 14 12 24 24 12 25 25 17 26 26 18 27 27 19 28 28 19 29 29 18 30 30 115.3535 113.6646 106.313 113.2847 106.3702 100.0917 117.3368 115.8176 115.7814 112.1279 120.1016 120.2088 119.6867 120.2752 119.9076 119.8138 120.2769 119.4471 120.2728 127.7379 118.84 113.422 122.6881 118.4474 118.8643 120.6787 120.7922 118.4764 120.6354 119.9345 119.4298 120.6468 119.9179 119.4353 120.5031 118.9199 120.577 120.7427 118.1616 121.0957 120.1849 119.8151 120.0 120.0063 119.9422 120.0515 119.6986 120.1391 120.1623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2 3 7 2 2 3 3 5 5 1 1 20 20 21 21 1 1 9 9 1 1 8 8 7 7 22 22 7 7 23 23 4 4 5 5 10 10 16 16 10 10 15 15 6 6 14 14 6 6 13 13 11 11 26 26 11 11 27 27 15 15 28 28 16 16 29 1 1 1 1 1 1 1 1 1 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 5 5 5 7 7 7 7 7 7 10 10 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 10 10 10 8 9 8 9 8 9 4 11 13 14 13 14 13 22 13 22 14 23 14 23 12 24 12 24 12 25 12 25 15 16 15 16 17 26 17 26 18 27 18 27 8 24 8 24 9 25 9 25 19 28 19 28 19 29 19 29 18 30 18 30 17 30 17 66.1533 -68.0786 179.0759 -163.1145 16.2572 -39.6797 139.692 78.4038 -102.2245 0.2058 -179.7396 24.3372 -158.3413 158.6345 -24.044 179.8743 0.5466 0.4993 -178.8284 -179.7645 -0.4181 -0.3902 178.9563 -0.1439 -179.9181 179.1845 -0.5897 -0.0748 179.8059 -179.4159 0.4649 -178.8705 0.9953 1.0802 -179.054 179.7843 -0.1792 -0.081 179.9555 -179.8385 0.1428 0.0325 -179.9861 177.0678 -3.1569 -0.3146 179.4607 -176.9554 3.1633 0.424 -179.4574 0.0606 -179.9255 -179.9765 0.0374 0.0365 -179.9901 -179.9443 0.0291 0.0094 -179.991 179.9954 -0.0049 -0.0576 179.9428 179.9691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.21569999999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;5;6;2;3;4;1;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6923,.339,-.0037;-1.7191,-.966,.9316;-1.0432,-.0765,-1.4116;1.2207,.4609,.2021;-.692,1.5143,.7551;-7.2888,2.1555,-.8433;-3.3424,.9321,-.2472;-3.8089,1.2232,-1.5462;-4.2158,1.0791,.849;.6722,1.4291,.7858;1.4948,2.3752,1.4742;-6.0141,1.759,-.6559;-5.14,1.6271,-1.7533;-5.5492,1.4812,.645;.9792,3.5968,1.9827;2.8725,2.1046,1.6922;1.7933,4.4762,2.7252;3.6886,2.9863,2.4219;3.1452,4.1666,2.9526;-7.5065,3.1393,-.9135;-8.0261,1.4688,-.9135;-3.1344,1.1353,-2.398;-3.8583,.8807,1.8595;-5.4935,1.8375,-2.7626;-6.2231,1.5778,1.4962;-.0614,3.8646,1.7995;3.316,1.1946,1.2881;1.3753,5.3999,3.1253;4.7425,2.7548,2.5762;3.7706,4.8399,3.5388; 0.000000 1.605753 0.000000 1.604995 2.595820 0.000000 2.922766 3.348171 2.831525 0.000000 1.719816 2.690294 2.710822 2.252525 0.000000 5.943466 6.626805 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5.131535 5.462965 5.464561 2.425338 3.995995 10.409982 6.591258 7.194779 7.418877 2.662421 2.139190 9.127874 8.451101 8.645598 3.388716 1.084656 3.871971 2.164202 3.408444 10.926708 11.030608 6.864856 7.268889 9.057162 9.377263 4.275558 0.000000 6.451190 7.246582 7.255467 5.774110 4.849954 8.768996 6.696061 6.803366 7.245220 4.711951 3.411100 7.933892 7.428514 7.838766 2.152827 3.873927 1.086438 3.402671 2.157010 9.242366 9.471546 6.692863 7.466542 7.778427 8.463868 2.486994 4.958375 0.000000 7.218072 7.656796 7.659315 4.823945 5.794239 11.766269 8.400915 8.846417 9.161627 4.660594 3.412625 10.612550 9.948895 10.233552 3.878170 2.153524 3.403054 1.086442 2.157371 12.272186 12.431555 8.505464 9.072127 10.444917 10.922450 4.962246 2.497068 4.302245 0.000000 7.727933 8.363271 8.369380 6.084883 6.109883 11.071095 8.438857 8.686297 9.087784 5.411392 3.896300 10.115733 9.527137 9.898178 3.405611 3.403371 2.158384 2.158440 1.086312 11.553146 11.764836 8.433408 9.148423 9.911060 10.537420 4.305775 4.309946 2.486426 2.487442 0.000000 0.6472842 0.1772400 0.1504904 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 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.128395673 -0.087665186 -0.008230239 -0.019219095 0.065855021 -0.037210264 -0.053793044 0.028253585 0.053156499 0.026151622 0.003264955 0.006887541 -0.053756604 0.027310439 0.009471840 -0.054071086 0.016334488 -0.008618865 -0.018662987 0.016888363 0.000895796 0.002491076 0.000501417 -0.003328949 -0.002502335 -0.000638105 0.001840147 -0.038660241 -0.081677316 -0.056242074 0.019652970 0.048290957 0.032669093 0.043904243 -0.013733553 0.006421644 0.016745505 -0.004635448 0.010492422 0.020608493 -0.006467399 -0.001875538 0.007592574 0.001113524 0.004655366 0.000430006 0.002156970 0.001035276 0.000576779 -0.007487564 -0.005135082 -0.009822655 0.000073270 -0.003253200 -0.003746425 -0.001565771 -0.001749885 -0.004052694 -0.005454077 -0.002416989 -0.000928648 0.007005381 0.001617638 -0.000620257 -0.001805901 0.004420081 -0.001077248 -0.000643467 -0.003173957 0.000147059 -0.000247500 0.004166798 0.001562723 0.000689930 -0.003858123 0.002652612 -0.003841543 0.000739318 -0.005689220 0.002063292 0.000686494 0.000420327 -0.002387648 -0.001662562 -0.003119228 -0.000434546 -0.000613577 -0.001609898 -0.001116565 -0.001786649 0.128395673 0.026656401 4 -1235.49299137 PT20588.600S Sun Jun 9 09:51:09 2019 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 C C C C C C C C C C C C C H H H H H H H H H H H 1.098974 -0.662343 -0.665319 -0.603955 -0.717933 -0.737832 -0.152875 -0.108508 -0.108094 0.463630 0.086338 0.257182 -0.075630 -0.077449 -0.129727 -0.122788 -0.108323 -0.106704 -0.094932 0.286658 0.286394 0.127875 0.128508 0.111127 0.111130 0.102853 0.098899 0.103325 0.104837 0.104681 -1.00000 -14.29201 -10.26469 -10.23580 -10.19919 -10.19729 -10.19606 -10.18925 -10.18805 -10.18723 -10.18716 -10.18698 -10.18688 -10.18454 -10.18357 -8.10406 -6.06868 -6.06856 -6.06735 -1.07006 -0.99688 -0.95759 -0.92072 -0.86229 -0.84693 -0.84123 -0.75101 -0.74883 -0.73981 -0.73731 -0.66195 -0.61701 -0.61286 -0.59759 -0.57858 -0.53883 -0.52003 -0.50995 -0.49975 -0.47658 -0.46374 -0.44214 -0.44103 -0.43954 -0.42389 -0.42256 -0.41883 -0.41474 -0.41312 -0.39281 -0.39050 -0.38398 -0.35024 -0.34767 -0.34389 -0.34158 -0.33008 -0.31858 -0.29423 -0.29075 -0.27764 -0.25588 -0.25485 -0.24945 -0.24483 -0.22566 -0.21962 -0.20636 -0.02587 -0.00436 -0.00107 0.00242 0.06868 0.08729 0.10015 0.10636 0.11637 0.12975 0.14050 0.15225 0.15336 0.15634 0.17003 0.17474 0.18625 0.18924 0.19411 0.19875 0.20845 0.21533 0.24631 0.26823 0.29700 0.30869 0.31049 0.31516 0.31632 0.33258 0.34209 0.34704 0.36809 0.37916 0.39967 0.42214 0.44347 0.45898 0.49021 0.50572 0.52029 0.52791 0.54202 0.54463 0.55061 0.55565 0.56024 0.56688 0.58556 0.58872 0.59352 0.59610 0.59656 0.59690 0.59932 0.60857 0.61198 0.62127 0.62486 0.62814 0.64029 0.64784 0.66068 0.66410 0.69491 0.70003 0.71980 0.73222 0.75416 0.77147 0.77444 0.77980 0.78874 0.80143 0.81553 0.82063 0.82234 0.82920 0.83367 0.83859 0.84439 0.85450 0.85827 0.87287 0.88253 0.89031 0.89947 0.91205 0.91532 0.93011 0.93568 0.94678 0.96286 0.97395 0.97926 0.99372 0.99918 1.00855 1.03980 1.04638 1.05212 1.06371 1.06990 1.07959 1.09444 1.10533 1.11254 1.14673 1.15880 1.16463 1.17978 1.18946 1.19959 1.23198 1.25540 1.26078 1.26890 1.28349 1.29576 1.31227 1.31668 1.33074 1.35876 1.36753 1.38525 1.39894 1.40138 1.40832 1.41629 1.42133 1.42848 1.43892 1.44573 1.45128 1.45839 1.49562 1.54088 1.56148 1.57674 1.69711 1.71679 1.75025 1.75835 1.76234 1.77064 1.78147 1.78605 1.79859 1.80874 1.81539 1.83783 1.84193 1.85088 1.85662 1.86392 1.87701 1.88032 1.88228 1.89938 1.91212 1.93209 1.93352 1.95239 1.96030 1.96615 1.96686 1.97296 1.97568 1.97859 2.00386 2.02670 2.04050 2.05816 2.06950 2.07632 2.08986 2.09353 2.10061 2.12340 2.13790 2.15193 2.17492 2.22982 2.24988 2.27291 2.27953 2.28113 2.30093 2.31094 2.31696 2.33550 2.34887 2.35747 2.37176 2.37930 2.40487 2.40586 2.40743 2.41590 2.41837 2.45042 2.46908 2.47625 2.47992 2.48600 2.49532 2.50100 2.52009 2.52544 2.55397 2.56566 2.59846 2.60031 2.60130 2.61291 2.62526 2.65961 2.68989 2.69819 2.70405 2.70624 2.73829 2.75167 2.75338 2.75607 2.76723 2.79475 2.82668 2.85619 2.86127 2.87075 2.94882 2.98873 2.99682 3.06272 3.06485 3.08466 3.11846 3.19202 3.21159 3.24339 3.25222 3.25961 3.27015 3.28568 3.36115 3.39744 3.43296 3.50631 3.52379 3.55281 3.79467 3.88517 3.89752 3.90701 4.04893 4.08166 4.09469 4.12852 4.14008 4.15389 4.16162 4.17243 4.23226 4.26281 4.42545 4.43447 4.43725 4.45708 4.58272 4.80335 4.83975 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 C C C C C C C C C C C C C H H H H H H H H H H H 1.098770 -0.614068 -0.619884 -0.608178 -0.673217 -0.670725 -0.180554 -0.102831 -0.109096 0.478954 0.053045 0.272777 -0.126224 -0.126916 -0.126089 -0.121886 -0.109228 -0.109277 -0.096552 0.283860 0.283752 0.113392 0.115647 0.102095 0.101062 0.101976 0.093693 0.098066 0.098075 0.099562 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7940 3.2706 -1.7109 4.6293 -76.3577 -118.1551 -120.0719 -11.2729 7.4487 -4.0007 28.5039 -13.2936 -15.2103 -11.2729 7.4487 -4.0007 110.5020 -525.1306 -208.1576 160.0907 -81.9792 -99.1409 139.5737 -165.4041 -68.0933 46.8851 -4489.1405 -3369.0803 -1426.3784 -404.3884 -284.5985 348.8676 -538.9947 -647.2106 -677.5148 -1729.1181 -1337.4083 -738.0410 -387.6222 -36.2363 41.6810 0 -1235.4929914 6.696E-9 3.085E-6 21.1919392,-9.883438,-11.3085012,-8.3811487,5.5379061,-2.9743908 C01 [X(C13H11N2O3S1)] -3.6743696 4.1892111 0.3400539 -0.000000426 -0.000001233 0.000005641 -0.000000120 0.000000640 0.000008009 -0.000000246 -0.000005061 0.000005487 -0.000000417 -0.000000050 0.000004901 -0.000000327 -0.000000715 0.000001618 0.000000124 -0.000002558 -0.000001138 -0.000000269 -0.000001776 0.000002936 -0.000000174 -0.000004653 0.000001429 0.000000520 0.000000448 0.000003759 -0.000000402 -0.000000220 0.000001928 0.000000383 0.000002253 -0.000000443 0.000000201 -0.000002374 0.000000622 -0.000000269 -0.000004497 -0.000000504 -0.000000647 0.000000313 0.000002770 0.000000121 0.000002392 -0.000003730 0.000000212 0.000002226 -0.000000683 0.000000423 0.000003657 -0.000006364 0.000000249 0.000003786 -0.000003272 0.000000416 0.000004198 -0.000006269 -0.000000130 -0.000004474 -0.000001938 -0.000000199 -0.000001092 0.000000259 -0.000000195 -0.000006405 0.000000436 -0.000000304 0.000002570 0.000005652 -0.000000170 -0.000006765 -0.000001968 0.000000066 0.000002179 0.000003219 0.000000312 0.000001872 -0.000003860 -0.000000076 0.000001778 0.000001669 0.000000536 0.000004175 -0.000008651 0.000000275 0.000004104 -0.000003150 0.000000534 0.000005282 -0.000008367 264.21569999999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;5;6;2;3;4;1;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5557,.0071,-.0324;-1.7331,-1.1373,.9047;-1.1317,-.3589,-1.4135;1.256,-.0357,.7131;-.6971,1.2463,.6002;-6.9105,2.6486,-.5252;-3.1625,.785,-.1869;-3.4198,1.6589,-1.2485;-4.1676,.5121,.7434;.611,1.0186,.8818;1.3194,2.2231,1.4693;-5.6871,2.0011,-.4364;-4.665,2.2619,-1.3731;-5.4171,1.1114,.622;.6672,3.4403,1.7147;2.6813,2.1103,1.7812;1.3631,4.519,2.2614;3.3793,3.1873,2.3267;2.721,4.3961,2.5692;-7.1644,2.9864,-1.4439;-7.6841,2.1929,-.0597;-2.6476,1.8588,-1.984;-3.9693,-.1792,1.5551;-4.8593,2.9389,-2.2007;-6.196,.8925,1.3474;-.3859,3.5287,1.4731;3.1743,1.164,1.5866;.8465,5.4564,2.448;4.4347,3.0856,2.5634;3.262,5.2364,2.995; Gaussian 16 GINC-WATSON 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 0 264.21569999999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;5;6;2;3;4;1;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5557,.0071,-.0324;-1.7331,-1.1373,.9047;-1.1317,-.3589,-1.4135;1.256,-.0357,.7131;-.6971,1.2463,.6002;-6.9105,2.6486,-.5252;-3.1625,.785,-.1869;-3.4198,1.6589,-1.2485;-4.1676,.5121,.7434;.611,1.0186,.8818;1.3194,2.2231,1.4693;-5.6871,2.0011,-.4364;-4.665,2.2619,-1.3731;-5.4171,1.1114,.622;.6672,3.4403,1.7147;2.6813,2.1103,1.7812;1.3631,4.519,2.2614;3.3793,3.1873,2.3267;2.721,4.3961,2.5692;-7.1644,2.9864,-1.4439;-7.6841,2.1929,-.0597;-2.6476,1.8588,-1.984;-3.9693,-.1792,1.5551;-4.8593,2.9389,-2.2007;-6.196,.8925,1.3474;-.3859,3.5287,1.4731;3.1743,1.164,1.5866;.8465,5.4564,2.448;4.4347,3.0856,2.5634;3.262,5.2364,2.995; 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 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 2 3 5 7 10 10 12 20 21 8 9 13 22 14 23 11 15 16 13 14 24 25 17 26 18 27 19 28 19 29 30 1.4898 1.4903 1.6349 1.7919 1.2474 1.3573 1.387 1.0112 1.0113 1.3989 1.3964 1.3892 1.0851 1.3912 1.0845 1.5159 1.4025 1.4016 1.4107 1.4088 1.0866 1.0866 1.3953 1.0841 1.3946 1.0847 1.3978 1.0864 1.3976 1.0864 1.0863 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 12 12 20 1 1 8 7 7 13 7 7 14 4 4 5 10 10 15 6 6 13 8 8 12 9 9 12 11 11 17 11 11 18 15 15 19 16 16 19 17 17 18 1 1 1 1 1 1 5 6 6 6 7 7 7 8 8 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 3 5 7 5 7 7 10 20 21 21 8 9 9 13 22 22 14 23 23 5 11 11 15 16 16 13 14 14 12 24 24 12 25 25 17 26 26 18 27 27 19 28 28 19 29 29 18 30 30 115.3535 113.6646 106.313 113.2847 106.3702 100.0917 117.3368 115.8176 115.7814 112.1279 120.1016 120.2088 119.6867 120.2752 119.9076 119.8138 120.2769 119.4471 120.2728 127.7379 118.84 113.422 122.6881 118.4474 118.8643 120.6787 120.7922 118.4764 120.6354 119.9345 119.4298 120.6468 119.9179 119.4353 120.5031 118.9199 120.577 120.7427 118.1616 121.0957 120.1849 119.8151 120.0 120.0063 119.9422 120.0515 119.6986 120.1391 120.1623 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2 3 7 2 2 3 3 5 5 1 1 20 20 21 21 1 1 9 9 1 1 8 8 7 7 22 22 7 7 23 23 4 4 5 5 10 10 16 16 10 10 15 15 6 6 14 14 6 6 13 13 11 11 26 26 11 11 27 27 15 15 28 28 16 16 29 29 1 1 1 1 1 1 1 1 1 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 5 5 5 7 7 7 7 7 7 10 10 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 10 10 10 8 9 8 9 8 9 4 11 13 14 13 14 13 22 13 22 14 23 14 23 12 24 12 24 12 25 12 25 15 16 15 16 17 26 17 26 18 27 18 27 8 24 8 24 9 25 9 25 19 28 19 28 19 29 19 29 18 30 18 30 17 30 17 30 66.1533 -68.0786 179.0759 -163.1145 16.2572 -39.6797 139.692 78.4038 -102.2245 0.2058 -179.7396 24.3372 -158.3413 158.6345 -24.044 179.8743 0.5466 0.4993 -178.8284 -179.7645 -0.4181 -0.3902 178.9563 -0.1439 -179.9181 179.1845 -0.5897 -0.0748 179.8059 -179.4159 0.4649 -178.8705 0.9953 1.0802 -179.054 179.7843 -0.1792 -0.081 179.9555 -179.8385 0.1428 0.0325 -179.9861 177.0678 -3.1569 -0.3146 179.4607 -176.9554 3.1633 0.424 -179.4574 0.0606 -179.9255 -179.9765 0.0374 0.0365 -179.9901 -179.9443 0.0291 0.0094 -179.991 179.9954 -0.0049 -0.0576 179.9428 179.9691 -0.0306 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00099 0.00229 0.00671 0.00815 0.01311 0.01378 0.01655 0.01694 0.01753 0.01772 0.01854 0.01935 0.02175 0.02210 0.02261 0.02429 0.02508 0.02701 0.02711 0.02778 0.02812 0.02837 0.02855 0.02976 0.07318 0.10544 0.10902 0.11072 0.11275 0.11373 0.11792 0.12361 0.12512 0.12549 0.13150 0.13170 0.14700 0.15021 0.16934 0.17431 0.17612 0.18476 0.18765 0.18954 0.19183 0.19461 0.19798 0.19968 0.20649 0.21418 0.22942 0.25988 0.27826 0.30345 0.30806 0.31460 0.34196 0.35411 0.35726 0.35795 0.35889 0.36016 0.36136 0.36371 0.36682 0.36852 0.37623 0.38033 0.41737 0.41791 0.42437 0.44772 0.46146 0.46506 0.46810 0.46918 0.47165 0.47978 0.48660 0.50895 0.51211 0.51482 0.52702 0.73181 Angle between quadratic step and forces= 76.38 degrees. 1 2 0.00001360 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 D61 D62 D63 D64 D65 D66 D67 2.81527 2.81632 3.08955 3.38619 2.35719 2.56501 2.62109 1.91093 1.91102 2.64351 2.63884 2.62515 2.05050 2.62889 2.04939 2.86459 2.65037 2.64873 2.66592 2.66217 2.05340 2.05335 2.63675 2.04870 2.63536 2.04970 2.64140 2.05307 2.64100 2.05308 2.05283 2.01330 1.98382 1.85551 1.97719 1.85651 1.74693 2.04791 2.02140 2.02077 1.95700 2.09617 2.09804 2.08893 2.09920 2.09278 2.09115 2.09923 2.08474 2.09916 2.22945 2.07415 1.97959 2.14131 2.06730 2.07457 2.10624 2.10822 2.06780 2.10548 2.09325 2.08444 2.10568 2.09296 2.08454 2.10318 2.07554 2.10447 2.10736 2.06231 2.11352 2.09762 2.09117 2.09439 2.09451 2.09339 2.09529 2.08914 2.09682 2.09723 1.15459 -1.18819 3.12546 -2.84689 0.28374 -0.69254 2.43808 1.36840 -1.78415 0.00359 -3.13705 0.42476 -2.76358 2.76869 -0.41965 3.13940 0.00954 0.00871 -3.12114 -3.13748 -0.00730 -0.00681 3.12338 -0.00251 -3.14016 3.12736 -0.01029 -0.00131 3.13821 -3.13140 0.00811 -3.12188 0.01737 0.01885 -3.12508 3.13783 -0.00313 -0.00141 3.14082 -3.13877 0.00249 0.00057 -3.14135 3.09042 -0.05510 -0.00549 3.13218 -3.08845 0.05521 0.00740 -3.13212 0.00106 -3.14029 -3.14118 0.00065 0.00064 -3.14142 -3.14062 0.00051 0.00016 -3.14144 3.14151 -0.00009 -0.00100 3.14059 3.14105 -0.00053 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 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 0.00001 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 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 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 0.00001 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 2.81527 2.81632 3.08954 3.38619 2.35718 2.56501 2.62109 1.91093 1.91102 2.64351 2.63884 2.62515 2.05050 2.62889 2.04939 2.86460 2.65037 2.64872 2.66592 2.66217 2.05340 2.05334 2.63675 2.04870 2.63536 2.04970 2.64140 2.05307 2.64100 2.05308 2.05283 2.01330 1.98382 1.85551 1.97719 1.85651 1.74693 2.04791 2.02140 2.02077 1.95700 2.09617 2.09804 2.08893 2.09920 2.09278 2.09115 2.09923 2.08475 2.09916 2.22945 2.07415 1.97959 2.14131 2.06730 2.07457 2.10624 2.10822 2.06780 2.10548 2.09325 2.08444 2.10568 2.09296 2.08454 2.10317 2.07554 2.10447 2.10736 2.06231 2.11352 2.09762 2.09117 2.09439 2.09451 2.09339 2.09529 2.08914 2.09682 2.09723 1.15459 -1.18820 3.12546 -2.84687 0.28375 -0.69253 2.43810 1.36842 -1.78414 0.00359 -3.13704 0.42476 -2.76358 2.76870 -0.41964 3.13940 0.00954 0.00871 -3.12114 -3.13748 -0.00730 -0.00681 3.12338 -0.00251 -3.14016 3.12736 -0.01029 -0.00131 3.13821 -3.13140 0.00811 -3.12187 0.01738 0.01886 -3.12507 3.13782 -0.00313 -0.00142 3.14082 -3.13877 0.00249 0.00057 -3.14135 3.09042 -0.05510 -0.00549 3.13218 -3.08845 0.05521 0.00740 -3.13212 0.00106 -3.14029 -3.14118 0.00065 0.00064 -3.14142 -3.14062 0.00051 0.00016 -3.14144 3.14151 -0.00009 -0.00101 3.14059 3.14105 -0.00053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000053 0.000014 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -8.550959e-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 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 2 3 5 7 10 10 12 20 21 8 9 13 22 14 23 11 15 16 13 14 24 25 17 26 18 27 19 28 19 29 30 1.4898 1.4903 1.6349 1.7919 1.2474 1.3573 1.387 1.0112 1.0113 1.3989 1.3964 1.3892 1.0851 1.3912 1.0845 1.5159 1.4025 1.4016 1.4107 1.4088 1.0866 1.0866 1.3953 1.0841 1.3946 1.0847 1.3978 1.0864 1.3976 1.0864 1.0863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 12 12 20 1 1 8 7 7 13 7 7 14 4 4 5 10 10 15 6 6 13 8 8 12 9 9 12 11 11 17 11 11 18 15 15 19 16 16 19 17 17 18 1 1 1 1 1 1 5 6 6 6 7 7 7 8 8 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 3 5 7 5 7 7 10 20 21 21 8 9 9 13 22 22 14 23 23 5 11 11 15 16 16 13 14 14 12 24 24 12 25 25 17 26 26 18 27 27 19 28 28 19 29 29 18 30 30 115.3535 113.6646 106.313 113.2847 106.3702 100.0917 117.3368 115.8176 115.7814 112.1279 120.1016 120.2088 119.6867 120.2752 119.9076 119.8138 120.2769 119.4471 120.2728 127.7379 118.84 113.422 122.6881 118.4474 118.8643 120.6787 120.7922 118.4764 120.6354 119.9345 119.4298 120.6468 119.9179 119.4353 120.5031 118.9199 120.577 120.7427 118.1616 121.0957 120.1849 119.8151 120.0 120.0063 119.9422 120.0515 119.6986 120.1391 120.1623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2 3 7 2 2 3 3 5 5 1 1 20 20 21 21 1 1 9 9 1 1 8 8 7 7 22 22 7 7 23 23 4 4 5 5 10 10 16 16 10 10 15 15 6 6 14 14 6 6 13 13 11 11 26 26 11 11 27 27 15 15 28 28 16 16 29 1 1 1 1 1 1 1 1 1 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 5 5 5 7 7 7 7 7 7 10 10 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 10 10 10 8 9 8 9 8 9 4 11 13 14 13 14 13 22 13 22 14 23 14 23 12 24 12 24 12 25 12 25 15 16 15 16 17 26 17 26 18 27 18 27 8 24 8 24 9 25 9 25 19 28 19 28 19 29 19 29 18 30 18 30 17 30 17 66.1533 -68.0786 179.0759 -163.1145 16.2572 -39.6797 139.692 78.4038 -102.2245 0.2058 -179.7396 24.3372 -158.3413 158.6345 -24.044 179.8743 0.5466 0.4993 -178.8284 -179.7645 -0.4181 -0.3902 178.9563 -0.1439 -179.9181 179.1845 -0.5897 -0.0748 179.8059 -179.4159 0.4649 -178.8705 0.9953 1.0802 -179.054 179.7843 -0.1792 -0.081 179.9555 -179.8385 0.1428 0.0325 -179.9861 177.0678 -3.1569 -0.3146 179.4607 -176.9554 3.1633 0.424 -179.4574 0.0606 -179.9255 -179.9765 0.0374 0.0365 -179.9901 -179.9443 0.0291 0.0094 -179.991 179.9954 -0.0049 -0.0576 179.9428 179.9691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.489776 0.000000 1.490330 2.518324 0.000000 2.909138 3.191396 3.213698 0.000000 1.634917 2.616800 2.611587 2.338986 0.000000 5.991190 6.571355 6.574861 8.685050 6.468305 0.000000 1.791897 2.632486 2.633878 4.583300 2.628786 4.199383 0.000000 2.771666 3.911516 3.055197 5.346232 3.316712 3.699690 1.398887 0.000000 2.771077 2.945006 3.824568 5.451231 3.550162 3.700997 1.396413 2.416970 0.000000 2.559980 3.184856 3.194197 1.247369 1.357346 7.823667 3.928902 4.603847 4.807349 0.000000 3.928386 4.574830 4.580979 2.382852 2.403341 8.478864 4.989913 5.492257 5.793260 1.515878 0.000000 4.605197 5.223225 5.222661 7.326397 5.152085 1.387022 2.813306 2.432542 2.432671 6.509154 7.264462 0.000000 4.068146 5.033843 4.399414 6.685043 4.546400 2.431206 2.417872 1.389168 2.790876 5.870889 6.625331 1.410742 0.000000 4.069224 4.325336 4.966909 6.771591 4.721980 2.430847 2.417463 2.790656 1.391150 6.034443 6.880039 1.408759 2.422801 0.000000 4.447511 5.231806 5.239762 3.664963 2.813720 7.941414 5.033250 5.353227 5.735255 2.561511 1.402514 6.861171 6.273448 6.605820 0.000000 5.066014 5.549961 5.553514 2.788819 3.681695 9.879859 6.307131 6.826817 7.109031 2.507335 1.401645 8.657898 7.996313 8.241703 2.414459 0.000000 5.842817 6.589473 6.597192 4.811862 4.208909 8.928420 6.357572 6.586004 6.996328 3.836923 2.429105 7.957597 7.392090 7.763439 1.395307 2.787492 0.000000 6.327195 6.845518 6.849369 4.183305 4.833802 10.691284 7.408433 7.832327 8.162050 3.801918 2.430609 9.552016 8.902608 9.197399 2.791732 1.394573 2.417139 0.000000 6.657467 7.295754 7.301719 5.023145 5.047956 10.266234 7.433190 7.731505 8.116150 4.325149 2.809989 9.244771 8.640057 8.989430 2.421125 2.418133 1.397769 1.397557 0.000000 6.505792 7.212406 6.898167 9.202562 7.002202 1.011218 4.737162 3.977687 4.459448 8.350871 9.002429 2.041583 2.603148 3.291822 8.456709 10.397339 9.423138 11.199362 10.761617 0.000000 6.506602 6.887264 7.160896 9.246005 7.081607 1.011267 4.737402 4.458977 3.979439 8.430546 9.132481 2.041231 3.293107 2.602592 8.628380 10.527897 9.625501 11.361427 10.955883 1.677978 0.000000 2.903362 4.261161 2.746121 5.108903 3.295053 4.574403 2.155908 1.085079 3.400403 4.420085 5.272142 3.413870 2.146171 3.875650 5.212432 6.529658 6.417658 7.527987 7.482767 4.686672 5.401997 0.000000 2.894927 2.518226 4.110612 5.294634 3.694744 4.579784 2.148279 3.397150 1.084491 4.781972 5.809390 3.416213 3.875278 2.152332 5.884168 7.037277 7.141898 8.119758 8.168339 5.405827 4.694052 4.292539 0.000000 4.920374 6.002607 5.038810 7.398254 5.294605 2.664421 3.401966 2.148724 3.877480 6.566053 7.222021 2.162719 1.086614 3.408541 6.791429 8.567463 7.818254 9.403873 9.073926 2.426585 3.622101 2.470900 4.961856 0.000000 4.921363 4.922665 5.902134 7.536237 5.560624 2.664752 3.401059 3.877226 2.150305 6.824018 7.633231 2.160970 3.408870 1.086584 7.330032 8.970868 8.433660 9.894962 9.658166 3.621237 2.426037 4.962189 2.479821 4.308476 0.000000 4.004618 4.889765 4.899230 3.997319 2.463405 6.880276 4.241864 4.484146 4.892197 2.764848 2.147780 5.837996 5.293095 5.646299 1.084124 3.393322 2.158981 3.875819 3.406876 7.399318 7.576089 4.456000 5.157123 5.818555 6.381368 0.000000 5.131535 5.462965 5.464561 2.425338 3.995995 10.409982 6.591258 7.194779 7.418877 2.662421 2.139190 9.127874 8.451101 8.645598 3.388716 1.084656 3.871971 2.164202 3.408444 10.926708 11.030608 6.864856 7.268889 9.057162 9.377263 4.275558 0.000000 6.451190 7.246582 7.255467 5.774110 4.849954 8.768996 6.696061 6.803366 7.245220 4.711951 3.411100 7.933892 7.428514 7.838766 2.152827 3.873927 1.086438 3.402671 2.157010 9.242366 9.471546 6.692863 7.466542 7.778427 8.463868 2.486994 4.958375 0.000000 7.218072 7.656796 7.659315 4.823945 5.794239 11.766269 8.400915 8.846417 9.161627 4.660594 3.412625 10.612550 9.948895 10.233552 3.878170 2.153524 3.403054 1.086442 2.157371 12.272186 12.431555 8.505464 9.072127 10.444917 10.922450 4.962246 2.497068 4.302245 0.000000 7.727933 8.363271 8.369380 6.084883 6.109883 11.071095 8.438857 8.686297 9.087784 5.411392 3.896300 10.115733 9.527137 9.898178 3.405611 3.403371 2.158384 2.158440 1.086312 11.553146 11.764836 8.433408 9.148423 9.911060 10.537420 4.305775 4.309946 2.486426 2.487442 0.000000 0.6472842 0.1772400 0.1504904 1 -1235.49299137 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= 2.11D-14 1.08D-09 XBig12= 2.77D+02 8.70D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.11D-14 1.08D-09 XBig12= 3.94D+01 1.08D+00. 90 vectors produced by pass 2 Test12= 2.11D-14 1.08D-09 XBig12= 2.80D-01 6.67D-02. 90 vectors produced by pass 3 Test12= 2.11D-14 1.08D-09 XBig12= 1.56D-03 4.62D-03. 90 vectors produced by pass 4 Test12= 2.11D-14 1.08D-09 XBig12= 3.44D-06 2.38D-04. 81 vectors produced by pass 5 Test12= 2.11D-14 1.08D-09 XBig12= 3.88D-09 6.38D-06. 22 vectors produced by pass 6 Test12= 2.11D-14 1.08D-09 XBig12= 3.40D-12 1.93D-07. 4 vectors produced by pass 7 Test12= 2.11D-14 1.08D-09 XBig12= 3.19D-15 7.80D-09. 1 vectors produced by pass 8 Test12= 2.11D-14 1.08D-09 XBig12= 1.64D-16 1.09D-09. InvSVY: IOpt=1 It= 1 EMax= 5.58D-15 Solved reduced A of dimension 558 with 93 vectors. Isotropic polarizability for W= 0.000000 232.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT3952.200S Sun Jun 9 09:55:24 2019 -14.29201 -10.26469 -10.23580 -10.19919 -10.19729 -10.19606 -10.18925 -10.18805 -10.18723 -10.18716 -10.18698 -10.18688 -10.18454 -10.18357 -8.10406 -6.06868 -6.06856 -6.06735 -1.07006 -0.99688 -0.95759 -0.92072 -0.86229 -0.84693 -0.84123 -0.75101 -0.74883 -0.73981 -0.73731 -0.66195 -0.61701 -0.61286 -0.59759 -0.57858 -0.53883 -0.52003 -0.50995 -0.49975 -0.47658 -0.46374 -0.44214 -0.44103 -0.43954 -0.42389 -0.42256 -0.41883 -0.41474 -0.41312 -0.39281 -0.39050 -0.38398 -0.35024 -0.34767 -0.34389 -0.34158 -0.33008 -0.31858 -0.29423 -0.29075 -0.27764 -0.25588 -0.25485 -0.24945 -0.24483 -0.22566 -0.21962 -0.20636 -0.02587 -0.00436 -0.00107 0.00242 0.06868 0.08729 0.10015 0.10636 0.11637 0.12975 0.14050 0.15225 0.15336 0.15634 0.17003 0.17474 0.18625 0.18924 0.19411 0.19875 0.20845 0.21533 0.24631 0.26823 0.29700 0.30869 0.31049 0.31516 0.31632 0.33258 0.34209 0.34704 0.36809 0.37915 0.39967 0.42214 0.44347 0.45898 0.49021 0.50572 0.52029 0.52791 0.54202 0.54463 0.55061 0.55565 0.56024 0.56688 0.58556 0.58872 0.59352 0.59610 0.59656 0.59690 0.59932 0.60857 0.61198 0.62127 0.62486 0.62814 0.64029 0.64784 0.66068 0.66410 0.69491 0.70003 0.71980 0.73222 0.75416 0.77147 0.77444 0.77980 0.78874 0.80143 0.81553 0.82063 0.82234 0.82920 0.83367 0.83859 0.84439 0.85450 0.85827 0.87287 0.88253 0.89031 0.89947 0.91205 0.91532 0.93011 0.93568 0.94678 0.96286 0.97395 0.97926 0.99372 0.99918 1.00855 1.03980 1.04638 1.05212 1.06371 1.06990 1.07959 1.09444 1.10533 1.11254 1.14673 1.15880 1.16463 1.17978 1.18946 1.19959 1.23198 1.25540 1.26078 1.26890 1.28349 1.29576 1.31227 1.31668 1.33074 1.35876 1.36753 1.38525 1.39894 1.40138 1.40832 1.41629 1.42133 1.42848 1.43892 1.44573 1.45128 1.45839 1.49562 1.54088 1.56147 1.57674 1.69711 1.71679 1.75025 1.75835 1.76234 1.77064 1.78147 1.78605 1.79859 1.80874 1.81539 1.83783 1.84193 1.85088 1.85662 1.86392 1.87701 1.88032 1.88228 1.89938 1.91212 1.93209 1.93352 1.95239 1.96030 1.96615 1.96686 1.97296 1.97568 1.97859 2.00386 2.02670 2.04050 2.05816 2.06950 2.07632 2.08986 2.09353 2.10061 2.12340 2.13790 2.15193 2.17492 2.22982 2.24988 2.27291 2.27953 2.28113 2.30093 2.31094 2.31696 2.33550 2.34887 2.35747 2.37176 2.37930 2.40487 2.40586 2.40743 2.41590 2.41837 2.45042 2.46908 2.47625 2.47992 2.48600 2.49532 2.50100 2.52009 2.52544 2.55397 2.56566 2.59846 2.60031 2.60130 2.61291 2.62526 2.65961 2.68989 2.69819 2.70405 2.70624 2.73829 2.75167 2.75338 2.75607 2.76723 2.79475 2.82668 2.85619 2.86127 2.87075 2.94882 2.98873 2.99682 3.06272 3.06485 3.08466 3.11846 3.19202 3.21159 3.24339 3.25222 3.25961 3.27015 3.28568 3.36115 3.39744 3.43296 3.50631 3.52379 3.55281 3.79467 3.88517 3.89752 3.90701 4.04892 4.08166 4.09469 4.12852 4.14008 4.15389 4.16162 4.17243 4.23226 4.26281 4.42545 4.43447 4.43725 4.45708 4.58272 4.80335 4.83975 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 C C C C C C C C C C C C C H H H H H H H H H H H 1.098769 -0.614067 -0.619884 -0.608176 -0.673218 -0.670726 -0.180555 -0.102831 -0.109097 0.478953 0.053045 0.272779 -0.126223 -0.126916 -0.126090 -0.121885 -0.109228 -0.109278 -0.096552 0.283860 0.283752 0.113392 0.115647 0.102094 0.101062 0.101976 0.093693 0.098066 0.098075 0.099562 -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 C C C C C C C C C C C C C 1.098769 -0.614067 -0.619884 -0.608176 -0.673218 -0.103113 -0.180555 0.010561 0.006550 0.478953 0.053045 0.272779 -0.024129 -0.025854 -0.024113 -0.028192 -0.011162 -0.011202 0.003009 -1.00000 316.317 -19.349 220.589 29.037 3.935 160.453 350.294 -37.998 275.991 16.838 -2.496 204.129 -1.3040 -0.0023 -0.0022 -0.0021 6.2609 12.7902 24.8493 26.6754 37.1867 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 24.5913 25.3547 37.1261 57.4334 84.5311 106.8540 166.6826 176.8631 186.5097 207.4764 271.2303 313.0098 327.2312 355.1019 358.9132 403.9800 419.1298 419.2501 450.6590 454.1017 491.7674 512.2684 520.2127 553.8466 569.1024 631.4915 648.2095 651.4558 703.4497 704.3876 721.5035 723.4786 796.3990 815.9957 828.9119 836.3071 844.9416 871.8176 901.5131 954.3198 955.6671 967.6753 991.2098 1009.8023 1015.0727 1021.0799 1046.5784 1051.8091 1087.3734 1091.7644 1125.2855 1151.4928 1153.5208 1178.5745 1187.5944 1202.1206 1204.2370 1315.0186 1324.4487 1329.0884 1339.0067 1356.8313 1371.6459 1469.8763 1483.9161 1525.8436 1541.8169 1620.6370 1622.6331 1648.8393 1651.0541 1658.0537 1664.2687 3178.1851 3184.3582 3184.8905 3186.9180 3200.2372 3210.3517 3214.7191 3218.2025 3220.2720 3572.0577 3677.8545 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