Gaussian 16 GINC-ART GMALLOCI NEW-compound opt 6-31G ES64L-G16RevA.03 12-Nov-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 29 29 65 65 319 (6D, 7F) 6-31G(d,p) 81 81 81 81 81 81 81 81 81 81 81 81 81 81 81 81 81 81 81 81 81 81 81 81 81 81 81 81 81 81 81 81 81 81 81 81 81 81 81 C1[X(C12H12N2O2S)] C1[X(C12H12N2O2S)] C1[X(C12H12N2O2S)] C1[X(C12H12N2O2S)] C1[X(C12H12N2O2S)] C1[X(C12H12N2O2S)] C1[X(C12H12N2O2S)] C1[X(C12H12N2O2S)] C1[X(C12H12N2O2S)] C1[X(C12H12N2O2S)] C1[X(C12H12N2O2S)] C1[X(C12H12N2O2S)] C1[X(C12H12N2O2S)] C1[X(C12H12N2O2S)] C1[X(C12H12N2O2S)] C1[X(C12H12N2O2S)] C1[X(C12H12N2O2S)] C1[X(C12H12N2O2S)] C1[X(C12H12N2O2S)] C1[X(C12H12N2O2S)] C1[X(C12H12N2O2S)] C1[X(C12H12N2O2S)] C1[X(C12H12N2O2S)] C1[X(C12H12N2O2S)] C1[X(C12H12N2O2S)] C1[X(C12H12N2O2S)] C1[X(C12H12N2O2S)] C1[X(C12H12N2O2S)] C1[X(C12H12N2O2S)] C1[X(C12H12N2O2S)] C1[X(C12H12N2O2S)] C1[X(C12H12N2O2S)] C1[X(C12H12N2O2S)] C1[X(C12H12N2O2S)] C1[X(C12H12N2O2S)] C1[X(C12H12N2O2S)] C1[X(C12H12N2O2S)] C1[X(C12H12N2O2S)] C1[X(C12H12N2O2S)] RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) Geom=AllCheckpoint Guess=Read Int=UltraFine Freq=NoRaman Test 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 0 236.2055999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;4;5;2;3;1;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4722,.4331,-1.5043;-.2804,-.5955,-2.7845;-1.1527,1.9125,-1.7897;-3.9006,-2.378,2.5613;4.9708,1.3899,.8713;-1.5406,-.4342,-.2588;1.2109,.7335,-.7821;-2.2994,.3302,.6288;2.1954,-.2443,-.9335;-1.5529,-1.8297,-.2354;1.4488,1.9275,-.0998;-3.0894,-.3205,1.5711;3.4529,-.0231,-.3812;-2.3432,-2.4794,.7074;2.7069,2.1479,.4518;-3.1241,-1.738,1.6319;3.7327,1.1752,.3259;-2.2864,1.4125,.5736;1.9887,-1.1531,-1.4864;-.9694,-2.3971,-.9511;.671,2.6776,-.0164;-3.6891,.2599,2.2644;4.2304,-.7713,-.4946;-2.3672,-3.5637,.7349;2.9083,3.074,.9798;-4.4608,-1.8613,3.2191;-3.9364,-3.3831,2.6095;5.7057,.7074,.7826;5.1821,2.2372,1.3724; g16 Output=mol.log NProcShared=64 Mem=64Gb 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=6,29=7,38=1/1,3 2/9=110,12=2,40=1/2 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5,116=-2/1,2,3 4/5=1/1 5/5=2,6=8,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,14=-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=8,38=5,53=1/2 7//1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 2 3 6 7 16 26 27 17 28 29 8 10 9 11 12 18 13 19 14 20 15 21 16 22 17 23 16 24 17 25 1.6533 1.6533 1.8561 1.8561 1.3698 1.0068 1.0068 1.3698 1.0068 1.0068 1.3957 1.3957 1.3957 1.3956 1.3912 1.0837 1.3911 1.0837 1.3912 1.0838 1.3913 1.0838 1.4192 1.0849 1.4193 1.0849 1.4192 1.0849 1.4192 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 16 16 26 17 17 28 1 1 8 1 1 9 6 6 12 7 7 13 6 6 14 7 7 15 8 8 16 9 9 17 10 10 16 11 11 17 4 4 12 5 5 13 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 6 7 6 7 7 26 27 27 28 29 29 8 10 10 9 11 11 12 18 18 13 19 19 14 20 20 15 21 21 16 22 22 17 23 23 16 24 24 17 25 25 12 14 14 13 15 15 118.0903 107.1987 107.2635 107.2794 107.1924 109.6625 121.2609 121.2753 117.463 121.2228 121.3181 117.4586 118.932 118.9154 122.1516 118.9481 118.8996 122.1515 118.9033 120.5398 120.5486 118.8926 120.554 120.5452 118.9005 120.5045 120.5868 118.9099 120.4919 120.5897 120.6636 119.7687 119.5671 120.6775 119.7813 119.5407 120.6657 119.7689 119.5648 120.6563 119.7346 119.6086 120.6379 120.6479 118.7137 120.591 120.6981 118.7105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D68 2 2 3 3 7 7 2 2 3 3 6 6 26 26 27 27 28 28 29 29 1 1 10 10 1 1 8 8 1 1 11 11 1 1 9 9 6 6 18 18 7 7 19 19 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 24 11 11 25 25 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 16 16 16 16 17 17 17 17 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 8 10 8 10 8 10 9 11 9 11 9 11 12 14 12 14 13 15 13 15 12 18 12 18 14 20 14 20 13 19 13 19 15 21 15 21 16 22 16 22 17 23 17 23 16 24 16 24 17 25 17 25 4 14 4 14 5 15 5 15 4 12 4 12 5 13 5 13 -154.271 26.0907 -26.5017 153.86 89.5937 -90.0445 -26.8923 153.4082 -154.6476 25.653 89.2019 -90.4975 -0.0387 -179.7661 179.6449 -0.0825 0.0663 -179.6777 179.7955 0.0515 -179.3512 1.6873 0.2748 -178.6867 179.3439 -1.6894 -0.2821 178.6845 -179.4259 1.6082 0.2633 -178.7026 179.4432 -1.6109 -0.2461 178.6997 0.0596 -179.6683 179.0209 -0.707 0.0609 -179.6843 179.0269 -0.7183 -0.0449 179.6948 -179.0107 0.729 -0.0953 179.6284 -179.0401 0.6836 179.8969 -0.3705 -0.3746 179.358 179.8648 -0.3862 -0.3894 179.3596 -179.9044 0.363 0.3554 -179.3772 -179.8476 0.4037 0.4283 -179.3204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 319 A 319 A 584 319 1262.2254807692 29 1.00e+00 60 F Berny optimization. local minimum Step number 38 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00231 0.00852 0.01020 0.01054 0.01283 0.01380 0.01714 0.01896 0.01973 0.02000 0.02006 0.02041 0.02068 0.02080 0.02116 0.02128 0.02148 0.02174 0.02178 0.02208 0.02248 0.02327 0.03133 0.09024 0.11018 0.14608 0.14836 0.15595 0.15840 0.15953 0.15973 0.15985 0.15998 0.16000 0.16004 0.16054 0.16238 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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 2.79894 2.79894 3.36819 3.36819 2.60227 1.90911 1.90911 2.60227 1.90911 1.90911 2.64615 2.64615 2.64615 2.64615 2.62128 2.04938 2.62128 2.04938 2.62128 2.04938 2.62128 2.04938 2.66932 2.05229 2.66932 2.05229 2.66932 2.05229 2.66932 2.05229 2.08149 1.87506 1.87506 1.87506 1.87506 1.87308 2.04414 2.04414 1.97994 2.04414 2.04414 1.97994 2.09310 2.09310 2.09693 2.09310 2.09310 2.09693 2.09370 2.09413 2.09518 2.09370 2.09413 2.09518 2.09370 2.09413 2.09518 2.09370 2.09413 2.09518 2.10634 2.09160 2.08523 2.10634 2.09160 2.08523 2.10634 2.09160 2.08524 2.10634 2.09160 2.08524 2.10656 2.10656 2.06935 2.10656 2.10656 2.06935 -2.70663 0.44701 -0.44707 2.70658 1.56474 -1.56480 -0.44707 2.70658 -2.70663 0.44701 1.56474 -1.56480 0.37085 -2.81193 2.81193 -0.37085 0.37085 -2.81193 2.81193 -0.37085 -3.13158 0.03009 -0.00207 -3.12358 3.13159 -0.03009 0.00207 3.12358 -3.13158 0.03009 -0.00207 -3.12358 3.13159 -0.03009 0.00207 3.12358 0.00406 -3.13257 3.12556 -0.01107 0.00406 -3.13257 3.12556 -0.01107 -0.00406 3.13257 -3.12556 0.01107 -0.00406 3.13257 -3.12556 0.01107 3.09535 -0.00592 -0.05119 3.13073 3.09535 -0.00592 -0.05119 3.13073 -3.09535 0.00592 0.05119 -3.13073 -3.09535 0.00592 0.05119 -3.13073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000028 0.000009 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.467927e-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 1 1 1 1 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 2 3 6 7 16 26 27 17 28 29 8 10 9 11 12 18 13 19 14 20 15 21 16 22 17 23 16 24 17 25 1.4811 1.4811 1.7824 1.7824 1.3771 1.0103 1.0103 1.3771 1.0103 1.0103 1.4003 1.4003 1.4003 1.4003 1.3871 1.0845 1.3871 1.0845 1.3871 1.0845 1.3871 1.0845 1.4125 1.086 1.4125 1.086 1.4125 1.086 1.4125 1.086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 6 16 16 26 17 17 28 1 1 8 1 1 9 6 6 12 7 7 13 6 6 14 7 7 15 8 8 16 9 9 17 10 10 16 11 11 17 4 4 12 5 5 13 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 6 7 6 7 7 26 27 27 28 29 29 8 10 10 9 11 11 12 18 18 13 19 19 14 20 20 15 21 21 16 22 22 17 23 23 16 24 24 17 25 25 12 14 14 13 15 15 119.2604 107.4333 107.4333 107.4333 107.4333 107.3197 117.1204 117.1204 113.4425 117.1204 117.1204 113.4425 119.9256 119.9256 120.1452 119.9256 119.9256 120.1452 119.9601 119.9849 120.045 119.9601 119.9849 120.045 119.9601 119.9849 120.045 119.9601 119.9848 120.045 120.6843 119.84 119.4752 120.6843 119.84 119.4752 120.6843 119.84 119.4752 120.6843 119.84 119.4752 120.697 120.697 118.5651 120.697 120.697 118.5651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D67 2 2 3 3 7 7 2 2 3 3 6 6 26 26 27 27 28 28 29 29 1 1 10 10 1 1 8 8 1 1 11 11 1 1 9 9 6 6 18 18 7 7 19 19 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 24 11 11 25 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 16 16 16 16 17 17 17 17 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 8 10 8 10 8 10 9 11 9 11 9 11 12 14 12 14 13 15 13 15 12 18 12 18 14 20 14 20 13 19 13 19 15 21 15 21 16 22 16 22 17 23 17 23 16 24 16 24 17 25 17 25 4 14 4 14 5 15 5 15 4 12 4 12 5 13 5 -155.0781 25.6125 -25.6147 155.0759 89.6536 -89.6558 -25.6147 155.0759 -155.0781 25.6125 89.6536 -89.6558 21.2479 -161.1117 161.1115 -21.2481 21.2479 -161.1117 161.1116 -21.2481 -179.4266 1.724 -0.1187 -178.9682 179.4266 -1.724 0.1187 178.9682 -179.4266 1.724 -0.1187 -178.9682 179.4266 -1.724 0.1187 178.9682 0.2326 -179.4832 179.0813 -0.6344 0.2326 -179.4832 179.0813 -0.6344 -0.2326 179.4832 -179.0814 0.6344 -0.2326 179.4832 -179.0814 0.6344 177.3504 -0.3394 -2.9328 179.3774 177.3504 -0.3394 -2.9328 179.3774 -177.3503 0.3394 2.9328 -179.3774 -177.3503 0.3394 2.9328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 1.653311 0.000000 1.653286 2.835647 0.000000 6.015394 6.697751 6.699999 0.000000 6.015438 6.699329 6.697119 9.785421 0.000000 1.856081 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3.35439 3.36562 3.49620 3.50319 3.56823 3.57042 3.76429 3.80369 3.87026 4.01569 4.04737 4.04932 4.06748 4.12154 4.12646 4.15275 4.15353 4.20313 4.20979 4.40163 4.42440 4.42771 4.46032 4.78283 4.81464 1-A. 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 S O O N N C C C C C C C C C C C C H H H H H H H H H H H H 1.088651 -0.601659 -0.601659 -0.665857 -0.665857 -0.183587 -0.183588 -0.096329 -0.096329 -0.096330 -0.096330 -0.124784 -0.124784 -0.124785 -0.124785 0.289278 0.289278 0.127702 0.127702 0.127702 0.127702 0.111393 0.111393 0.111393 0.111393 0.290769 0.290769 0.290769 0.290769 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 -8.7831 -0.0000 8.7831 -40.7134 -122.5890 -94.8411 0.0000 -0.0001 -0.0000 45.3344 -36.5412 -8.7932 0.0000 -0.0001 -0.0000 -0.0000 -27.8616 -0.0000 -0.0000 -130.0433 -0.0000 -0.0000 -25.4212 0.0000 0.0017 -2708.6578 -1335.8167 -669.2619 0.0002 0.0010 0.0001 -0.0000 -0.0001 -0.0000 -821.1622 -722.5740 -336.8478 -0.0000 -0.0042 0.0000 (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)|(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)|(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)|(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)|(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)|(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)|(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)|(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) 0 1-A -1122.6304655 9.924E-9 7.659E-8 24.8321486,-2.0013814,-22.8307672,15.6120075,-11.760946,2.3287219 C01 [X(C12H12N2O2S1)] 0.9930645 -0.9105054 3.182065 0.000000034 -0.000000062 0.000000177 0.000000002 0.000000048 0.000000053 0.000000019 -0.000000064 0.000000012 0.000000001 -0.000000025 0.000000024 0.000000003 -0.000000001 0.000000054 -0.000000120 0.000000202 0.000000043 0.000000082 -0.000000175 -0.000000141 0.000000131 -0.000000163 -0.000000152 -0.000000117 0.000000163 0.000000046 0.000000054 0.000000051 -0.000000078 -0.000000078 0.000000017 -0.000000026 0.000000049 0.000000007 -0.000000034 -0.000000060 0.000000032 0.000000012 0.000000054 -0.000000069 -0.000000070 -0.000000039 0.000000066 0.000000014 -0.000000125 0.000000227 0.000000124 0.000000080 -0.000000252 -0.000000121 -0.000000030 -0.000000045 0.000000039 0.000000047 0.000000029 0.000000033 -0.000000004 0.000000004 -0.000000014 -0.000000010 0.000000005 -0.000000016 0.000000024 -0.000000012 -0.000000015 -0.000000030 0.000000017 0.000000008 -0.000000023 -0.000000063 0.000000015 0.000000032 0.000000048 0.000000027 -0.000000014 -0.000000003 0.000000004 0.000000008 -0.000000019 -0.000000009 0.000000029 -0.000000001 -0.000000012 0.000000001 0.000000036 0.000000002 236.2055999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;4;5;2;3;1;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4749,.4335,-1.5168;-.2951,-.4995,-2.653;-1.0852,1.761,-1.7597;-3.7412,-2.3468,2.6294;4.8674,1.3102,.9892;-1.473,-.3978,-.2962;1.1302,.7081,-.7922;-2.2337,.3499,.6111;2.1321,-.2609,-.9262;-1.4834,-1.7968,-.2373;1.3819,1.8858,-.0778;-3.0013,-.296,1.5689;3.3778,-.0532,-.3524;-2.2506,-2.4441,.72;2.6271,2.095,.4965;-3.0223,-1.7064,1.6449;3.6491,1.1277,.3738;-2.2368,1.4328,.5525;1.9398,-1.1645,-1.4941;-.9065,-2.3736,-.9519;.6094,2.642,.0102;-3.5971,.2856,2.2662;4.1562,-.8022,-.4647;-2.2638,-3.5294,.7585;2.8228,3.0128,1.043;-4.488,-1.8258,3.0671;-3.9659,-3.3198,2.4767;5.6436,.7623,.6458;5.1214,2.2563,1.2362; Gaussian 16 GINC-ART GMALLOCI NEW-compound opt 6-31G ES64L-G16RevA.03 81 C1[X(C12H12N2O2S)] 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 0 236.2055999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;4;5;2;3;1;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4749,.4335,-1.5168;-.2951,-.4995,-2.653;-1.0852,1.761,-1.7597;-3.7412,-2.3468,2.6294;4.8674,1.3102,.9892;-1.473,-.3978,-.2962;1.1302,.7081,-.7922;-2.2337,.3499,.6111;2.1321,-.2609,-.9262;-1.4834,-1.7968,-.2373;1.3819,1.8858,-.0778;-3.0013,-.296,1.5689;3.3778,-.0532,-.3524;-2.2506,-2.4441,.72;2.6271,2.095,.4965;-3.0223,-1.7064,1.6449;3.6491,1.1277,.3738;-2.2368,1.4328,.5525;1.9398,-1.1645,-1.4941;-.9065,-2.3736,-.9519;.6094,2.642,.0102;-3.5971,.2856,2.2662;4.1562,-.8022,-.4647;-2.2638,-3.5294,.7585;2.8228,3.0128,1.043;-4.488,-1.8258,3.0671;-3.9659,-3.3198,2.4767;5.6436,.7623,.6458;5.1214,2.2563,1.2362; NEW-compound opt 6-31G Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 2 3 6 7 16 26 27 17 28 29 8 10 9 11 12 18 13 19 14 20 15 21 16 22 17 23 16 24 17 25 1.4811 1.4811 1.7824 1.7824 1.3771 1.0103 1.0103 1.3771 1.0103 1.0103 1.4003 1.4003 1.4003 1.4003 1.3871 1.0845 1.3871 1.0845 1.3871 1.0845 1.3871 1.0845 1.4125 1.086 1.4125 1.086 1.4125 1.086 1.4125 1.086 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 6 16 16 26 17 17 28 1 1 8 1 1 9 6 6 12 7 7 13 6 6 14 7 7 15 8 8 16 9 9 17 10 10 16 11 11 17 4 4 12 5 5 13 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 6 7 6 7 7 26 27 27 28 29 29 8 10 10 9 11 11 12 18 18 13 19 19 14 20 20 15 21 21 16 22 22 17 23 23 16 24 24 17 25 25 12 14 14 13 15 15 119.2604 107.4333 107.4333 107.4333 107.4333 107.3197 117.1204 117.1204 113.4425 117.1204 117.1204 113.4425 119.9256 119.9256 120.1452 119.9256 119.9256 120.1452 119.9601 119.9849 120.045 119.9601 119.9849 120.045 119.9601 119.9849 120.045 119.9601 119.9848 120.045 120.6843 119.84 119.4752 120.6843 119.84 119.4752 120.6843 119.84 119.4752 120.6843 119.84 119.4752 120.697 120.697 118.5651 120.697 120.697 118.5651 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D68 2 2 3 3 7 7 2 2 3 3 6 6 26 26 27 27 28 28 29 29 1 1 10 10 1 1 8 8 1 1 11 11 1 1 9 9 6 6 18 18 7 7 19 19 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 24 11 11 25 25 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 16 16 16 16 17 17 17 17 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 8 10 8 10 8 10 9 11 9 11 9 11 12 14 12 14 13 15 13 15 12 18 12 18 14 20 14 20 13 19 13 19 15 21 15 21 16 22 16 22 17 23 17 23 16 24 16 24 17 25 17 25 4 14 4 14 5 15 5 15 4 12 4 12 5 13 5 13 -155.0781 25.6125 -25.6147 155.0759 89.6536 -89.6558 -25.6147 155.0759 -155.0781 25.6125 89.6536 -89.6558 21.2479 -161.1117 161.1115 -21.2481 21.2479 -161.1117 161.1116 -21.2481 -179.4266 1.724 -0.1187 -178.9682 179.4266 -1.724 0.1187 178.9682 -179.4266 1.724 -0.1187 -178.9682 179.4266 -1.724 0.1187 178.9682 0.2326 -179.4832 179.0813 -0.6344 0.2326 -179.4832 179.0813 -0.6344 -0.2326 179.4832 -179.0814 0.6344 -0.2326 179.4832 -179.0814 0.6344 177.3504 -0.3394 -2.9328 179.3774 177.3504 -0.3394 -2.9328 179.3774 -177.3503 0.3394 2.9328 -179.3774 -177.3503 0.3394 2.9328 -179.3774 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00071 0.00255 0.00795 0.00796 0.00950 0.00981 0.01099 0.01122 0.01559 0.01598 0.01758 0.01777 0.01935 0.01957 0.02131 0.02164 0.02196 0.02230 0.02767 0.02775 0.02861 0.02889 0.02892 0.02937 0.10726 0.11209 0.11351 0.11391 0.11457 0.11633 0.11786 0.11830 0.12434 0.12473 0.12845 0.12868 0.14412 0.14454 0.16029 0.16508 0.16974 0.17693 0.18105 0.18309 0.18973 0.19215 0.19318 0.19713 0.19802 0.21341 0.21389 0.24022 0.25572 0.31570 0.31717 0.35884 0.35892 0.35972 0.35996 0.36532 0.36553 0.36647 0.36684 0.37474 0.37636 0.41975 0.41997 0.44030 0.44424 0.45641 0.45780 0.47133 0.47134 0.47507 0.47510 0.49068 0.49072 0.51670 0.51701 0.55137 0.55342 Angle between quadratic step and forces= 82.99 degrees. 1 2 0.00000751 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 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 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 D68 2.79894 2.79894 3.36819 3.36819 2.60227 1.90911 1.90911 2.60227 1.90911 1.90911 2.64615 2.64615 2.64615 2.64615 2.62128 2.04938 2.62128 2.04938 2.62128 2.04938 2.62128 2.04938 2.66932 2.05229 2.66932 2.05229 2.66932 2.05229 2.66932 2.05229 2.08149 1.87506 1.87506 1.87506 1.87506 1.87308 2.04414 2.04414 1.97994 2.04414 2.04414 1.97994 2.09310 2.09310 2.09693 2.09310 2.09310 2.09693 2.09370 2.09413 2.09518 2.09370 2.09413 2.09518 2.09370 2.09413 2.09518 2.09370 2.09413 2.09518 2.10634 2.09160 2.08523 2.10634 2.09160 2.08523 2.10634 2.09160 2.08524 2.10634 2.09160 2.08524 2.10656 2.10656 2.06935 2.10656 2.10656 2.06935 -2.70662 0.44702 -0.44706 2.70659 1.56475 -1.56479 -0.44706 2.70658 -2.70662 0.44702 1.56475 -1.56479 0.37085 -2.81193 2.81193 -0.37085 0.37085 -2.81193 2.81193 -0.37085 -3.13158 0.03009 -0.00207 -3.12358 3.13159 -0.03009 0.00207 3.12358 -3.13158 0.03009 -0.00207 -3.12358 3.13159 -0.03009 0.00207 3.12358 0.00406 -3.13257 3.12556 -0.01107 0.00406 -3.13257 3.12556 -0.01107 -0.00406 3.13257 -3.12556 0.01107 -0.00406 3.13257 -3.12556 0.01107 3.09535 -0.00592 -0.05119 3.13073 3.09535 -0.00592 -0.05119 3.13073 -3.09535 0.00592 0.05119 -3.13073 -3.09535 0.00592 0.05119 -3.13073 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 2.79894 2.79894 3.36819 3.36819 2.60227 1.90911 1.90911 2.60227 1.90911 1.90911 2.64615 2.64615 2.64615 2.64615 2.62128 2.04938 2.62128 2.04938 2.62128 2.04938 2.62128 2.04938 2.66932 2.05229 2.66932 2.05229 2.66932 2.05229 2.66932 2.05229 2.08149 1.87506 1.87506 1.87506 1.87506 1.87308 2.04414 2.04414 1.97994 2.04414 2.04414 1.97994 2.09310 2.09310 2.09693 2.09310 2.09310 2.09693 2.09370 2.09413 2.09518 2.09370 2.09413 2.09518 2.09370 2.09413 2.09518 2.09370 2.09413 2.09518 2.10634 2.09160 2.08524 2.10634 2.09160 2.08524 2.10634 2.09160 2.08523 2.10634 2.09160 2.08523 2.10656 2.10656 2.06935 2.10656 2.10656 2.06935 -2.70662 0.44703 -0.44705 2.70659 1.56476 -1.56478 -0.44705 2.70659 -2.70662 0.44703 1.56476 -1.56478 0.37085 -2.81193 2.81193 -0.37085 0.37085 -2.81193 2.81193 -0.37085 -3.13158 0.03009 -0.00207 -3.12358 3.13158 -0.03009 0.00207 3.12358 -3.13158 0.03009 -0.00207 -3.12358 3.13158 -0.03009 0.00207 3.12358 0.00406 -3.13257 3.12556 -0.01107 0.00406 -3.13257 3.12556 -0.01107 -0.00406 3.13257 -3.12556 0.01107 -0.00406 3.13257 -3.12556 0.01107 3.09535 -0.00592 -0.05119 3.13073 3.09535 -0.00592 -0.05119 3.13073 -3.09535 0.00592 0.05119 -3.13073 -3.09535 0.00592 0.05119 -3.13073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000025 0.000008 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -7.936799e-13 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 1 1 1 1 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 2 3 6 7 16 26 27 17 28 29 8 10 9 11 12 18 13 19 14 20 15 21 16 22 17 23 16 24 17 25 1.4811 1.4811 1.7824 1.7824 1.3771 1.0103 1.0103 1.3771 1.0103 1.0103 1.4003 1.4003 1.4003 1.4003 1.3871 1.0845 1.3871 1.0845 1.3871 1.0845 1.3871 1.0845 1.4125 1.086 1.4125 1.086 1.4125 1.086 1.4125 1.086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 6 16 16 26 17 17 28 1 1 8 1 1 9 6 6 12 7 7 13 6 6 14 7 7 15 8 8 16 9 9 17 10 10 16 11 11 17 4 4 12 5 5 13 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 6 7 6 7 7 26 27 27 28 29 29 8 10 10 9 11 11 12 18 18 13 19 19 14 20 20 15 21 21 16 22 22 17 23 23 16 24 24 17 25 25 12 14 14 13 15 15 119.2604 107.4333 107.4333 107.4333 107.4333 107.3197 117.1204 117.1204 113.4425 117.1204 117.1204 113.4425 119.9256 119.9256 120.1452 119.9256 119.9256 120.1452 119.9601 119.9849 120.045 119.9601 119.9849 120.045 119.9601 119.9849 120.045 119.9601 119.9848 120.045 120.6843 119.84 119.4752 120.6843 119.84 119.4752 120.6843 119.84 119.4752 120.6843 119.84 119.4752 120.697 120.697 118.5651 120.697 120.697 118.5651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D67 2 2 3 3 7 7 2 2 3 3 6 6 26 26 27 27 28 28 29 29 1 1 10 10 1 1 8 8 1 1 11 11 1 1 9 9 6 6 18 18 7 7 19 19 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 24 11 11 25 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 16 16 16 16 17 17 17 17 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 8 10 8 10 8 10 9 11 9 11 9 11 12 14 12 14 13 15 13 15 12 18 12 18 14 20 14 20 13 19 13 19 15 21 15 21 16 22 16 22 17 23 17 23 16 24 16 24 17 25 17 25 4 14 4 14 5 15 5 15 4 12 4 12 5 13 5 -155.0781 25.6125 -25.6147 155.0759 89.6536 -89.6558 -25.6147 155.0759 -155.0781 25.6125 89.6536 -89.6558 21.2479 -161.1117 161.1115 -21.2481 21.2479 -161.1117 161.1116 -21.2481 -179.4266 1.724 -0.1187 -178.9682 179.4266 -1.724 0.1187 178.9682 -179.4266 1.724 -0.1187 -178.9682 179.4266 -1.724 0.1187 178.9682 0.2326 -179.4832 179.0813 -0.6344 0.2326 -179.4832 179.0813 -0.6344 -0.2326 179.4832 -179.0814 0.6344 -0.2326 179.4832 -179.0814 0.6344 177.3504 -0.3394 -2.9328 179.3774 177.3504 -0.3394 -2.9328 179.3774 -177.3503 0.3394 2.9328 -179.3774 -177.3503 0.3394 2.9328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 319 A 319 A 319 584 319 65 65 1292.5373063906 29 29 29 1.00e+00 60 F 0.000000 1.481136 0.000000 1.481136 2.555790 0.000000 5.965691 6.572118 6.572120 0.000000 5.965691 6.572120 6.572118 9.495919 0.000000 1.782370 2.636745 2.636746 4.183649 6.691034 0.000000 1.782370 2.636746 2.636745 6.691034 4.183649 2.871445 0.000000 2.761855 3.890226 2.988415 3.690358 7.175650 1.400283 3.662317 0.000000 2.761855 2.988415 3.890226 7.175649 3.690358 3.662317 1.400283 4.668658 0.000000 2.761854 2.988404 3.890219 3.690358 7.175688 1.400282 3.662339 2.427133 3.988184 0.000000 2.761854 3.890219 2.988404 7.175688 3.690358 3.662339 1.400282 3.988185 2.427133 4.668706 0.000000 4.054198 5.018972 4.356925 2.424372 8.051896 2.413488 4.863364 1.387123 5.707839 2.796236 5.165748 0.000000 4.054198 4.356925 5.018972 8.051896 2.424372 4.863363 2.413488 5.707839 1.387123 5.165748 2.796236 6.666649 0.000000 4.054198 4.356917 5.018968 2.424372 8.051931 2.413488 4.863380 2.796237 5.165736 1.387124 5.707890 2.428720 6.208533 0.000000 4.054198 5.018968 4.356917 8.051931 2.424372 4.863381 2.413488 5.165736 2.796237 5.707890 1.387124 6.208534 2.428720 6.666703 0.000000 4.589567 5.231279 5.231280 1.377061 8.472151 2.807256 5.386263 2.432932 5.938707 2.432932 5.938743 1.412545 6.905363 1.412545 6.905394 0.000000 4.589567 5.231280 5.231279 8.472151 1.377061 5.386263 2.807256 5.938707 2.432932 5.938742 2.432932 6.905364 1.412545 6.905394 1.412545 7.359061 0.000000 2.895681 4.216585 2.603889 4.567512 7.118669 2.157495 3.697289 1.084484 4.913546 3.409070 3.701007 2.146293 5.878028 3.880600 4.909064 3.415392 5.896552 0.000000 2.895681 2.603889 4.216585 7.118668 4.567512 3.697289 2.157495 4.913546 1.084484 3.701007 3.409069 5.878028 2.146293 4.909063 3.880600 5.896552 3.415392 5.327181 0.000000 2.895680 2.603869 4.216572 4.567512 7.118737 2.157495 3.697327 3.409069 3.701037 1.084483 4.913603 3.880600 4.909109 2.146294 5.878095 3.415392 5.896615 4.303699 3.139639 0.000000 2.895680 4.216572 2.603869 7.118737 4.567512 3.697327 2.157495 3.701038 3.409069 4.913604 1.084483 4.909110 3.880600 5.878096 2.146294 5.896615 3.415392 3.139640 4.303699 5.327237 0.000000 4.907250 5.976518 4.969381 2.661182 8.621395 3.397783 5.646188 2.145397 6.581372 3.882244 5.731123 1.086027 7.457996 3.413999 6.719091 2.164347 7.536480 2.470512 6.848374 4.966570 5.323303 0.000000 4.907250 4.969381 5.976518 8.621394 2.661182 5.646188 3.397783 6.581372 2.145397 5.731122 3.882244 7.457996 1.086027 6.719090 3.413999 7.536479 2.164347 6.848374 2.470512 5.323302 4.966570 8.291834 0.000000 4.907249 4.969369 5.976510 2.661183 8.621451 3.397783 5.646213 3.882244 5.731122 2.145397 6.581433 3.414000 6.719107 1.086027 7.458066 2.164347 7.536529 4.966570 5.323264 2.470512 6.848448 4.313358 7.081678 0.000000 4.907249 5.976510 4.969369 8.621452 2.661183 5.646213 3.397783 5.731123 3.882244 6.581433 2.145397 6.719107 3.414000 7.458066 1.086027 7.536529 2.164347 5.323265 4.966570 6.848448 2.470512 7.081678 4.313358 8.291920 0.000000 6.497779 7.215237 6.909592 1.010257 10.083448 4.737253 7.271757 3.980967 7.888081 4.466312 7.623813 2.606709 8.758235 3.301130 8.520841 2.045798 9.065882 4.691459 7.909404 5.411051 7.435724 2.427561 9.393789 3.630298 8.997681 0.000000 6.497780 6.909590 7.215234 1.010257 10.083469 4.737254 7.271766 4.466312 7.623788 3.980968 7.888127 3.301130 8.520824 2.606710 8.758283 2.045798 9.065900 5.411051 7.435666 4.691460 7.909476 3.630296 8.997643 2.427563 9.393859 1.689171 0.000000 6.497780 6.909592 7.215237 10.083447 1.010257 7.271757 4.737253 7.888081 3.980967 7.623813 4.466312 8.758235 2.606709 8.520840 3.301130 9.065882 2.045799 7.909405 4.691459 7.435723 5.411051 9.393789 2.427561 8.997681 3.630298 10.733597 10.599870 0.000000 6.497780 7.215234 6.909590 10.083469 1.010257 7.271766 4.737254 7.623789 4.466312 7.888127 3.980968 8.520824 3.301130 8.758283 2.606710 9.065900 2.045799 7.435667 5.411051 7.909475 4.691460 8.997644 3.630296 9.393858 2.427563 10.599870 10.733637 1.689171 0.000000 C12H12N2O2S C1 1 C1 1 C1 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 0 236.2055999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;4;5;2;3;1;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:0,1.5745,0;0,2.3233,1.2779;0,2.3233,-1.2779;4.748,-2.0375,0;-4.748,-2.0375,0;1.4357,.5183,0;-1.4357,.5183,0;1.9941,.0984,-1.2136;-1.9941,.0984,1.2136;1.9941,.0985,1.2136;-1.9941,.0985,-1.2136;3.1043,-.7332,-1.2144;-3.1042,-.7332,1.2144;3.1043,-.7332,1.2144;-3.1043,-.7332,-1.2144;3.6795,-1.1687,0;-3.6795,-1.1687,0;1.5698,.4386,-2.1519;-1.5698,.4386,2.1519;1.5698,.4387,2.1518;-1.5698,.4387,-2.1518;3.5408,-1.0508,-2.1567;-3.5408,-1.0508,2.1567;3.5409,-1.0508,2.1567;-3.5409,-1.0508,-2.1567;5.2999,-2.0886,-.8446;5.2999,-2.0886,.8446;-5.2999,-2.0886,.8446;-5.2999,-2.0886,-.8446; 0.7323687 0.2445116 0.2207922 1 -1122.63046548 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1375948827. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.83D-14 1.11D-09 XBig12= 2.64D+02 1.20D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.83D-14 1.11D-09 XBig12= 3.45D+01 9.83D-01. 87 vectors produced by pass 2 Test12= 1.83D-14 1.11D-09 XBig12= 2.46D-01 8.97D-02. 87 vectors produced by pass 3 Test12= 1.83D-14 1.11D-09 XBig12= 9.22D-04 5.40D-03. 87 vectors produced by pass 4 Test12= 1.83D-14 1.11D-09 XBig12= 1.99D-06 2.68D-04. 73 vectors produced by pass 5 Test12= 1.83D-14 1.11D-09 XBig12= 2.43D-09 7.84D-06. 15 vectors produced by pass 6 Test12= 1.83D-14 1.11D-09 XBig12= 2.58D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 1.83D-14 1.11D-09 XBig12= 2.52D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 526 with 90 vectors. Isotropic polarizability for W= 0.000000 222.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT8381.200S 2021-11-12T06:59:21.000 -89.09428 -19.13955 -19.13954 -14.34987 -14.34987 -10.24634 -10.24634 -10.21402 -10.21401 -10.20836 -10.20836 -10.20833 -10.20833 -10.19560 -10.19560 -10.19560 -10.19560 -8.12227 -6.08702 -6.08614 -6.08510 -1.09424 -0.99175 -0.92988 -0.92985 -0.85816 -0.85284 -0.76863 -0.75930 -0.75870 -0.74242 -0.67178 -0.62801 -0.62534 -0.61855 -0.58161 -0.54415 -0.53312 -0.52178 -0.51869 -0.51335 -0.48594 -0.45859 -0.45195 -0.44903 -0.44130 -0.43278 -0.42933 -0.42822 -0.41118 -0.40453 -0.39352 -0.39106 -0.35381 -0.35319 -0.33866 -0.32777 -0.32079 -0.31606 -0.30003 -0.28901 -0.26645 -0.26322 -0.22657 -0.20946 -0.03243 -0.01768 -0.00791 0.00104 0.06373 0.08530 0.08735 0.09175 0.10267 0.11132 0.11965 0.12801 0.13396 0.14065 0.15912 0.16467 0.17290 0.17493 0.17778 0.19775 0.19894 0.21821 0.22964 0.24808 0.28775 0.30060 0.30442 0.31051 0.33108 0.33689 0.34798 0.35099 0.35921 0.35962 0.41175 0.42540 0.45611 0.51738 0.52215 0.52562 0.53239 0.54188 0.54202 0.54343 0.54780 0.55975 0.57279 0.57682 0.58260 0.58622 0.58681 0.59122 0.60470 0.60675 0.61636 0.62205 0.62269 0.63278 0.63453 0.68735 0.69205 0.69230 0.71215 0.72321 0.72660 0.74500 0.75640 0.76404 0.77185 0.79403 0.79891 0.80679 0.81545 0.82362 0.82859 0.83562 0.84109 0.85161 0.85214 0.85817 0.87373 0.87591 0.88695 0.89283 0.92300 0.92324 0.94296 0.94378 0.96946 0.99108 0.99108 1.01163 1.01394 1.01804 1.03032 1.05835 1.06478 1.07313 1.09698 1.11379 1.13842 1.15036 1.15567 1.16017 1.16335 1.17589 1.18380 1.19894 1.24599 1.24696 1.26388 1.27489 1.29283 1.31782 1.33821 1.34562 1.37305 1.39073 1.39099 1.40540 1.40997 1.40998 1.41110 1.43960 1.44618 1.48794 1.49591 1.57093 1.58497 1.60637 1.68619 1.73093 1.73489 1.73567 1.73847 1.76007 1.78188 1.79021 1.80177 1.82248 1.82857 1.83314 1.84531 1.85064 1.85534 1.87713 1.88849 1.90540 1.92517 1.93893 1.94112 1.94874 1.95049 1.95941 1.96383 1.96929 1.97157 2.00532 2.04167 2.04612 2.04876 2.07313 2.07994 2.08974 2.10697 2.13359 2.13747 2.15069 2.16071 2.16233 2.23625 2.23695 2.24966 2.26614 2.26947 2.31649 2.32052 2.33910 2.34150 2.34519 2.34909 2.39355 2.39944 2.40057 2.40513 2.45250 2.47277 2.47553 2.47767 2.48594 2.48801 2.49057 2.49463 2.49858 2.51286 2.53124 2.56133 2.57853 2.59417 2.59435 2.63947 2.65404 2.65751 2.69013 2.69133 2.69380 2.71138 2.74840 2.75784 2.76090 2.78084 2.80644 2.84177 2.84275 2.84797 2.97089 2.97809 2.99251 2.99457 3.05369 3.06669 3.16667 3.19081 3.23955 3.25230 3.25262 3.25634 3.28497 3.28938 3.35439 3.36562 3.49620 3.50319 3.56823 3.57042 3.76429 3.80369 3.87026 4.01569 4.04737 4.04932 4.06748 4.12154 4.12646 4.15275 4.15353 4.20313 4.20979 4.40163 4.42440 4.42771 4.46032 4.78283 4.81464 1-A. 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 S O O N N C C C C C C C C C C C C H H H H H H H H H H H H 1.088650 -0.601658 -0.601658 -0.665857 -0.665857 -0.183588 -0.183588 -0.096331 -0.096331 -0.096329 -0.096329 -0.124785 -0.124786 -0.124783 -0.124784 0.289278 0.289278 0.127702 0.127702 0.127702 0.127702 0.111393 0.111393 0.111393 0.111393 0.290769 0.290769 0.290769 0.290769 -0.00000 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 S O O N N C C C C C C C C C C C C 1.088650 -0.601658 -0.601658 -0.084319 -0.084318 -0.183588 -0.183588 0.031371 0.031371 0.031373 0.031373 -0.013392 -0.013392 -0.013391 -0.013391 0.289278 0.289278 0.00000 281.661 0.000 165.227 0.002 -0.000 220.096 299.041 0.000 210.025 0.002 -0.000 288.636 -8.2208 -5.6588 -3.6557 -0.0025 -0.0025 -0.0019 18.4397 33.5643 38.5136 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 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 18.3302 33.5643 38.5095 100.1624 146.4035 159.1856 179.5333 260.1761 273.5294 302.9130 311.2242 365.3966 365.5369 385.6409 395.3892 414.7922 420.0762 421.2954 444.3606 458.9527 474.1122 497.1187 514.5197 547.1777 551.6938 641.7175 644.8777 646.6001 690.3268 713.2488 716.6964 826.6516 829.0008 834.2176 835.4185 845.4750 846.0669 961.1133 966.3464 966.5918 970.6667 1013.1442 1019.1253 1059.7263 1079.1315 1080.6770 1105.9127 1122.3823 1155.4652 1157.2466 1205.5351 1210.1724 1254.2798 1328.9743 1336.9513 1339.8597 1343.0878 1374.5743 1380.1732 1473.2875 1476.1923 1539.7700 1540.7833 1613.3903 1617.6516 1643.5823 1644.7153 1662.1944 1663.0689 3191.7317 3191.8257 3191.9078 3192.1634 3218.3134 3219.0800 3219.7607 3220.6868 3583.6625 3583.7995 3694.3711 3694.3715 3.5812 6.0659 3.7891 5.5941 7.5838 5.0095 6.3952 6.9106 8.6374 7.3799 7.0292 2.2226 6.7881 1.1187 1.2849 2.9128 2.7088 3.0843 1.4101 1.3018 5.5919 6.8404 2.7337 3.1985 5.2500 6.3781 6.9564 6.9733 5.5218 3.9203 4.5685 1.2527 1.2493 2.2265 1.7825 4.8006 3.0603 1.2520 1.2403 1.3225 1.3139 4.2113 3.2075 4.6948 1.4405 1.4387 3.1021 4.2098 1.1815 1.1993 1.1915 1.1820 15.5829 1.5189 1.4544 2.9310 2.9523 4.0179 4.5838 3.0660 3.0877 2.5213 2.4895 6.2597 6.3115 3.1604 2.8632 1.3857 1.4563 1.0897 1.0898 1.0895 1.0895 1.0926 1.0936 1.0925 1.0936 1.0476 1.0477 1.1010 1.1010 0.0007 0.0040 0.0033 0.0331 0.0958 0.0748 0.1214 0.2756 0.3807 0.3990 0.4011 0.1748 0.5344 0.0980 0.1183 0.2953 0.2816 0.3225 0.1641 0.1616 0.7406 0.9960 0.4264 0.5642 0.9415 1.5475 1.7045 1.7178 1.5504 1.1750 1.3826 0.5043 0.5059 0.9129 0.7330 2.0218 1.2907 0.6814 0.6824 0.7280 0.7294 2.5469 1.9628 3.1064 0.9883 0.9899 2.2353 3.1246 0.9294 0.9463 1.0202 1.0199 14.4440 1.5806 1.5317 3.1001 3.1378 4.4729 5.1445 3.9210 3.9643 3.5219 3.4821 9.6002 9.7309 5.0300 4.5633 2.2557 2.3731 6.5404 6.5413 6.5400 6.5412 6.6675 6.6766 6.6731 6.6834 7.9272 7.9283 8.8539 8.8540 0.0000 3.7463 3.8999 1.4574 1.5613 5.4160 0.0000 10.2396 0.0328 1.1454 0.0000 22.7590 3.9948 0.0000 27.9362 0.0000 0.0000 0.3269 253.6285 1201.1921 0.7810 84.4048 15.1247 2.1535 217.4982 36.6657 0.0000 1.1423 236.6172 23.0729 58.4948 0.0000 1.1488 56.8056 7.0750 42.2032 26.8328 1.3958 0.0000 0.0000 0.1724 14.5275 5.7255 122.5404 0.0000 4.1160 354.3216 333.4357 0.0000 54.4089 38.8511 2.7939 247.9901 0.0000 13.3747 260.7757 79.5471 0.0000 18.1741 0.0000 11.3558 109.9809 50.1515 0.0000 30.6133 213.9724 106.2867 621.9518 153.8245 0.0000 25.3098 35.0449 11.3492 0.0000 3.9075 13.1471 1.0668 180.4134 20.1738 5.9784 79.1846 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.04 0.00 -0.00 -0.04 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.09 -0.14 0.01 0.09 -0.14 -0.01 0.09 0.14 0.01 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