Gaussian 16 GINC-ESTREMERA APULGAR Optimization diquat CONF1 gas EM64L-G16RevC.01 5-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 26 26 49 49 380 (5D, 7F) 6-311+G(d,p) 72 72 C1[X(C12H12N2)] C1[X(C12H12N2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 172.1418 0 1 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;1;2;15;16;17;18;19;20;21;22;23;24;25;26/rA:26nN0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3932,-.7854,-.1335;1.3932,-.7854,.1335;-.633,-1.9649,-.4262;.633,-1.9649,.4261;-.6824,.4351,-.0409;.6824,.4351,.0409;-2.75,-.8355,.0025;2.75,-.8355,-.0025;-1.5106,1.6163,-.0409;1.5106,1.6163,.0408;-3.5101,.2679,.1067;3.5102,.2679,-.1066;-2.8523,1.5479,.0343;2.8523,1.5479,-.0343;-.3517,-2.0048,-1.4845;-1.235,-2.848,-.2077;.3517,-2.0048,1.4844;1.235,-2.848,.2076;-3.174,-1.8315,.0068;3.174,-1.8315,-.0067;-1.03,2.5823,-.0937;1.03,2.5823,.0936;-4.5793,.183,.2224;4.5793,.183,-.2224;-3.4403,2.4555,.0368;3.4403,2.4555,-.0368; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5011703/Gau-39059.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5011703/" chk=/home/apulgar/almacen/pesticidas/22_herbicides/diquat/gaussian/gas/CONF1/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization diquat CONF1 gas 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 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 1 1 1 2 2 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 3 5 7 4 6 8 4 15 16 17 18 6 9 10 11 19 12 20 13 21 14 22 13 23 14 24 25 26 1.4334 1.4154 1.3645 1.4334 1.4154 1.3645 1.5262 1.0958 1.0909 1.0958 1.0909 1.3672 1.4426 1.4426 1.344 1.0825 1.344 1.0825 1.3456 1.0802 1.3456 1.0802 1.441 1.0787 1.441 1.0787 1.0814 1.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 4 4 6 1 1 1 4 4 15 2 2 2 3 3 17 1 1 6 2 2 5 1 1 11 2 2 12 5 5 13 6 6 14 7 7 13 8 8 14 9 9 11 10 10 12 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 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 5 7 7 6 8 8 4 15 16 15 16 16 3 17 18 17 18 18 6 9 9 5 10 10 11 19 19 12 20 20 13 21 21 14 22 22 13 23 23 14 24 24 11 25 25 12 26 26 117.162 121.1654 121.6335 117.1622 121.1651 121.6335 109.0211 111.3029 109.4215 109.053 110.2394 107.7947 109.0211 111.303 109.4214 109.053 110.2393 107.7947 120.3452 114.6921 124.9626 120.3453 114.6923 124.9624 122.6853 115.0667 122.2426 122.6855 115.0667 122.2426 122.0611 118.4807 119.4557 122.0612 118.4805 119.4557 117.852 120.2875 121.8514 117.852 120.2875 121.8514 120.2093 119.9784 119.8119 120.2093 119.9784 119.8119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D69 D70 D71 D72 D73 5 5 5 7 7 7 3 3 7 7 3 3 5 5 6 6 6 8 8 8 4 4 8 8 4 4 6 6 1 1 1 15 15 15 16 16 16 1 1 9 9 1 1 6 6 2 2 5 5 1 1 19 19 2 2 20 20 5 5 21 21 6 6 22 22 7 7 23 23 8 8 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 3 3 3 3 3 3 5 5 5 5 7 7 7 7 4 4 4 4 4 4 6 6 6 6 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 4 15 16 4 15 16 6 9 6 9 11 19 11 19 3 17 18 3 17 18 5 10 5 10 12 20 12 20 2 17 18 2 17 18 2 17 18 2 10 2 10 13 21 13 21 14 22 14 22 13 23 13 23 14 24 14 24 11 25 11 25 12 26 12 26 9 25 9 25 10 26 10 26 44.3113 -76.0232 164.945 -137.9278 101.7377 -17.2941 -13.1101 166.952 169.1402 -10.7977 -171.2925 7.8875 6.3676 -174.4524 44.31 -76.0246 164.9436 -137.9301 101.7353 -17.2965 -13.1087 166.9534 169.1426 -10.7953 -171.2928 7.8873 6.3663 -174.4536 -59.0033 62.7063 -179.1338 62.7062 -175.5842 -57.4243 -179.1339 -57.4243 60.7356 -4.6767 175.2545 175.2545 -4.8143 7.9036 -172.6825 -172.0311 7.3829 7.9016 -172.6842 -172.033 7.3812 1.6714 -179.4077 -177.4504 1.4705 1.671 -179.4078 -177.4509 1.4703 -0.5369 179.6941 -179.9453 0.2857 -0.5365 179.6944 -179.9452 0.2857 -4.5316 175.2377 176.5654 -3.6652 -4.5308 175.2387 176.566 -3.6646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 394 A 380 A 600 394 856.2975455056 26 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 380 RedAO= T EigKep= 1.02D-06 NBF= 380 NBsUse= 379 1.00D-06 EigRej= 2.91D-07 NBFU= 379 Berny optimization. local minimum Step number 8 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00935 0.01502 0.01549 0.01707 0.01803 0.01850 0.01984 0.02011 0.02049 0.02112 0.02179 0.02182 0.02323 0.02360 0.02465 0.02530 0.02565 0.02585 0.04082 0.05080 0.05779 0.06378 0.08539 0.09020 0.09155 0.11340 0.15679 0.15985 0.15997 0.15998 0.15999 0.16000 0.16020 0.16113 0.19142 0.20978 0.21704 0.21989 0.22531 0.23238 0.24370 0.24832 0.24981 0.28715 0.34154 0.34275 0.34710 0.34711 0.35088 0.35690 0.35743 0.35780 0.35824 0.35855 0.35967 0.36150 0.36177 0.36367 0.38024 0.38067 0.38845 0.39244 0.41382 0.41393 0.49129 0.49455 0.52653 0.53755 0.54252 0.55402 0.56667 -5.36358532e-08 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 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 D69 D70 D71 D72 D73 2.73327 2.70790 2.59942 2.73327 2.70790 2.59942 2.89948 2.07490 2.06380 2.07490 2.06380 2.60610 2.72895 2.72895 2.55602 2.04800 2.55602 2.04800 2.56151 2.04382 2.56151 2.04382 2.73260 2.04239 2.73260 2.04239 2.04726 2.04726 2.05044 2.11319 2.11862 2.05044 2.11319 2.11862 1.90387 1.93400 1.90654 1.90109 1.92722 1.89124 1.90387 1.93400 1.90654 1.90109 1.92722 1.89124 2.09625 2.00362 2.18331 2.09625 2.00362 2.18331 2.13781 2.00735 2.13790 2.13781 2.00735 2.13790 2.13357 2.06279 2.08674 2.13357 2.06279 2.08674 2.06269 2.09600 2.12436 2.06269 2.09600 2.12436 2.09685 2.09600 2.09034 2.09685 2.09600 2.09034 0.77089 -1.32191 2.87894 -2.41653 1.77385 -0.30849 -0.22664 2.91999 2.96093 -0.17562 -2.98992 0.13485 0.10404 -3.05437 0.77089 -1.32191 2.87894 -2.41654 1.77385 -0.30849 -0.22664 2.91999 2.96094 -0.17562 -2.98992 0.13486 0.10404 -3.05437 -1.02370 1.08931 -3.11904 1.08931 -3.08088 -1.00604 -3.11904 -1.00604 1.06879 -0.08230 3.05370 3.05370 -0.09348 0.12646 -3.02903 -3.00980 0.11789 0.12646 -3.02903 -3.00980 0.11789 0.02789 -3.13162 -3.09564 0.02803 0.02789 -3.13162 -3.09564 0.02803 -0.00490 3.13535 -3.13241 0.00784 -0.00490 3.13535 -3.13241 0.00784 -0.07722 3.06571 3.08260 -0.05766 -0.07722 3.06571 3.08260 -0.05766 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 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 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-0.00005 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00005 0.00005 -0.00001 -0.00000 -0.00001 -0.00000 -0.00003 -0.00001 -0.00003 -0.00001 0.00002 -0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00004 -0.00001 -0.00005 0.00004 0.00005 0.00002 0.00001 0.00002 -0.00009 -0.00001 0.00005 0.00002 0.00001 0.00002 -0.00009 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00004 -0.00008 -0.00015 -0.00015 -0.00068 -0.00075 -0.00075 0.00000 -0.00001 0.00061 0.00060 0.00017 0.00028 -0.00045 -0.00034 -0.00008 -0.00015 -0.00015 -0.00068 -0.00075 -0.00075 -0.00000 -0.00001 0.00060 0.00060 0.00017 0.00028 -0.00045 -0.00034 0.00011 0.00017 0.00012 0.00017 0.00024 0.00018 0.00012 0.00018 0.00013 0.00006 0.00006 0.00006 0.00007 -0.00037 -0.00037 -0.00038 -0.00038 -0.00037 -0.00037 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2.05045 2.11313 2.11864 1.90392 1.93402 1.90652 1.90113 1.92709 1.89127 1.90392 1.93402 1.90652 1.90113 1.92709 1.89127 2.09626 2.00362 2.18330 2.09626 2.00362 2.18330 2.13782 2.00732 2.13793 2.13782 2.00732 2.13793 2.13357 2.06275 2.08678 2.13357 2.06275 2.08678 2.06268 2.09604 2.12432 2.06268 2.09604 2.12432 2.09688 2.09603 2.09028 2.09688 2.09603 2.09028 0.77085 -1.32205 2.87876 -2.41732 1.77297 -0.30941 -0.22684 2.91971 2.96148 -0.17515 -2.98959 0.13529 0.10359 -3.05471 0.77085 -1.32205 2.87876 -2.41732 1.77297 -0.30941 -0.22685 2.91970 2.96148 -0.17516 -2.98959 0.13529 0.10359 -3.05471 -1.02353 1.08955 -3.11880 1.08955 -3.08055 -1.00572 -3.11880 -1.00572 1.06911 -0.08195 3.05414 3.05414 -0.09296 0.12624 -3.02911 -3.01011 0.11773 0.12624 -3.02911 -3.01011 0.11773 0.02803 -3.13153 -3.09561 0.02802 0.02803 -3.13153 -3.09561 0.02802 -0.00495 3.13540 -3.13261 0.00775 -0.00495 3.13540 -3.13261 0.00775 -0.07712 3.06571 3.08275 -0.05761 -0.07712 3.06571 3.08275 -0.05761 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.001406 0.000295 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.681697e-08 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 1 1 1 2 2 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 3 5 7 4 6 8 4 15 16 17 18 6 9 10 11 19 12 20 13 21 14 22 13 23 14 24 25 26 1.4464 1.433 1.3756 1.4464 1.433 1.3756 1.5343 1.098 1.0921 1.098 1.0921 1.3791 1.4441 1.4441 1.3526 1.0838 1.3526 1.0838 1.3555 1.0815 1.3555 1.0815 1.446 1.0808 1.446 1.0808 1.0834 1.0834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 5 4 4 6 1 1 1 4 4 15 2 2 2 3 3 17 1 1 6 2 2 5 1 1 11 2 2 12 5 5 13 6 6 14 7 7 13 8 8 14 9 9 11 10 10 12 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 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 5 7 7 6 8 8 4 15 16 15 16 16 3 17 18 17 18 18 6 9 9 5 10 10 11 19 19 12 20 20 13 21 21 14 22 22 13 23 23 14 24 24 11 25 25 12 26 26 117.4814 121.0771 121.3879 117.4814 121.0772 121.3879 109.0838 110.81 109.2368 108.9243 110.4216 108.3599 109.0838 110.81 109.2368 108.9243 110.4216 108.3599 120.1062 114.7987 125.0944 120.1062 114.7987 125.0944 122.4872 115.0129 122.4926 122.4872 115.0128 122.4926 122.2445 118.1891 119.5616 122.2445 118.1891 119.5616 118.1832 120.0918 121.7168 118.1832 120.0918 121.7168 120.1404 120.0921 119.7675 120.1404 120.0921 119.7675 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D68 D69 D70 D71 D72 5 5 5 7 7 7 3 3 7 7 3 3 5 5 6 6 6 8 8 8 4 4 8 8 4 4 6 6 1 1 1 15 15 15 16 16 16 1 1 9 9 1 1 6 6 2 2 5 5 1 1 19 19 2 2 20 20 5 5 21 21 6 6 22 22 7 7 23 23 8 8 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 3 3 3 3 3 3 5 5 5 5 7 7 7 7 4 4 4 4 4 4 6 6 6 6 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 4 15 16 4 15 16 6 9 6 9 11 19 11 19 3 17 18 3 17 18 5 10 5 10 12 20 12 20 2 17 18 2 17 18 2 17 18 2 10 2 10 13 21 13 21 14 22 14 22 13 23 13 23 14 24 14 24 11 25 11 25 12 26 12 26 9 25 9 25 10 26 10 44.1688 -75.7399 164.951 -138.4572 101.6342 -17.6749 -12.9856 167.3031 169.6491 -10.0623 -171.3101 7.7266 5.9608 -175.0025 44.1688 -75.7398 164.9511 -138.4573 101.6341 -17.675 -12.9856 167.303 169.6491 -10.0622 -171.31 7.7267 5.9608 -175.0026 -58.6534 62.4126 -178.708 62.4126 -176.5214 -57.642 -178.708 -57.642 61.2374 -4.7156 174.9642 174.9642 -5.3561 7.2457 -173.5506 -172.4491 6.7546 7.2457 -173.5506 -172.4491 6.7546 1.5978 -179.4288 -177.3672 1.6062 1.5978 -179.4288 -177.3672 1.6062 -0.2807 179.6423 -179.4738 0.4492 -0.2807 179.6423 -179.4738 0.4492 -4.4245 175.6522 176.6197 -3.3036 -4.4245 175.6522 176.6197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3 -0.0217460332 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 0 172.1418 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2.428452 0.000000 2.428452 1.446384 1.534336 0.000000 1.432960 2.436754 2.461353 2.807599 0.000000 2.436754 1.432960 2.807600 2.461353 1.379086 0.000000 1.375553 4.176984 2.457271 3.621202 2.449233 3.691965 0.000000 4.176985 1.375553 3.621203 2.457271 3.691965 2.449233 5.543031 0.000000 2.423775 3.798006 3.737668 4.231468 1.444099 2.505448 2.767046 4.951012 0.000000 3.798006 2.423775 4.231469 3.737668 2.505448 1.444099 4.951012 2.767046 3.041588 0.000000 2.391714 5.048518 3.707482 4.752282 2.852207 4.224216 1.352589 6.401757 2.428326 5.230980 0.000000 5.048518 2.391714 4.752283 3.707482 4.224216 2.852207 6.401757 1.352589 5.230980 2.428326 7.066515 0.000000 2.776923 4.879753 4.213429 5.001902 2.451845 3.730284 2.401664 6.132811 1.355495 4.393388 1.446029 6.533383 0.000000 4.879753 2.776923 5.001902 4.213429 3.730284 2.451845 6.132811 2.401664 4.393388 1.355495 6.533383 1.446029 5.745289 0.000000 2.103811 2.686552 1.097988 2.156969 2.874951 3.079919 3.068195 3.658616 4.090712 4.370443 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5.060859 5.921719 4.930142 6.128759 0.000000 4.177766 3.405658 4.899102 4.608033 2.756156 2.175028 5.128498 3.848335 2.735541 1.081543 5.123977 3.411844 4.043837 2.110369 5.060860 5.921719 4.868669 5.463401 6.128759 4.930142 2.078071 0.000000 3.365259 6.086823 4.566771 5.678135 3.931796 5.301121 2.112703 7.449738 3.410756 6.293185 1.080788 8.141935 2.214124 7.604489 5.077154 4.558806 5.576469 6.597254 2.476888 8.062074 4.311052 6.132879 0.000000 6.086823 3.365259 5.678135 4.566771 5.301121 3.931796 7.449738 2.112703 6.293185 3.410756 8.141935 1.080788 7.604489 2.214124 5.576470 6.597255 5.077154 4.558806 8.062074 2.476888 6.132879 4.311052 9.217087 0.000000 3.859079 5.856721 5.292235 6.063397 3.432856 4.616484 3.379397 7.057440 2.117455 5.053401 2.195499 7.331906 1.083361 6.400419 5.664034 5.779661 6.062701 7.113503 4.312994 7.929525 2.432286 4.501091 2.552740 8.385681 0.000000 5.856721 3.859079 6.063397 5.292235 4.616484 3.432856 7.057440 3.379397 5.053401 2.117455 7.331906 2.195499 6.400419 1.083361 6.062702 7.113503 5.664033 5.779661 7.929525 4.312994 4.501091 2.432286 8.385681 2.552740 6.925970 0.000000 C12H12N2 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 0 172.1418 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;1;2;15;16;17;18;19;20;21;22;23;24;25;26/rA:26nN0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4032,.7811,.1301;1.4032,.7811,-.1301;-.6385,1.9728,.4252;.6385,1.9728,-.4252;-.6885,-.4575,.0388;.6885,-.4575,-.0388;-2.7715,.8301,-.0024;2.7715,.8301,.0024;-1.5205,-1.6378,.0303;1.5205,-1.6378,-.0303;-3.5316,-.2838,-.1068;3.5316,-.2838,.1068;-2.8723,-1.5691,-.0414;2.8723,-1.5691,.0414;-.3595,2.0044,1.4867;-1.2447,2.8536,.2025;.3595,2.0044,-1.4867;1.2447,2.8536,-.2025;-3.1967,1.827,-.0004;3.1967,1.827,.0004;-1.0367,-2.6042,.0702;1.0367,-2.6042,-.0702;-4.6033,-.2,-.2187;4.6034,-.2,.2187;-3.4626,-2.4775,-.0512;3.4626,-2.4775,.0512; 1.5568700 0.5515102 0.4138055 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 394 394 394 394 394 MxSgAt= 26 MxSgA2= 26. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 380 RedAO= T EigKep= 1.04D-06 NBF= 380 NBsUse= 379 1.00D-06 EigRej= 3.14D-07 NBFU= 379 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 394 394 394 394 394 MxSgAt= 26 MxSgA2= 26. 1 8.19745969e-06 1.06265503e+00 4.95916953e-06 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.000459679 -0.003426451 -0.000945180 0.000459476 -0.003426532 0.000945011 -0.000245376 -0.007835630 -0.001489569 0.000245561 -0.007835661 0.001489290 -0.003776913 0.008757390 -0.000005350 0.003776676 0.008757411 0.000005193 -0.005083981 -0.007801744 0.000491818 0.005084172 -0.007801837 -0.000491487 0.006953710 0.002552750 -0.000405639 -0.006953733 0.002552703 0.000405580 -0.005469522 0.003997614 0.001002388 0.005469588 0.003997720 -0.001002230 -0.007299561 0.003180706 0.000007275 0.007299599 0.003180668 -0.000007285 0.000702695 0.000720647 -0.001782238 -0.000755585 -0.000760048 0.000337418 -0.000702761 0.000720698 0.001782304 0.000755664 -0.000760089 -0.000337365 -0.000291504 -0.001049598 -0.000197302 0.000291441 -0.001049561 0.000197278 0.000776695 0.000575057 0.000067204 -0.000776653 0.000575083 -0.000067059 -0.001365891 -0.000072227 0.000179246 0.001365868 -0.000072220 -0.000179278 -0.001071981 0.001161579 0.000019577 0.001071994 0.001161572 -0.000019603 0.008757411 0.003327395 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -574.113727103376 -574.113728687637 -0.000001584262 -574.113728688417 -0.000000000779 -574.113728708384 -0.000000019967 -574.113728709818 -0.000000001434 -574.113728710006 -0.000000000188 -574.113728710012 -0.000000000005 -574.113728709984 0.000000000028 -574.113728710 8 5.715354727625e+02 -3.034049738590e+03 1.037832816679e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324302730 LenY= 11324147053 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6949.900S Wed Apr 5 00:22:08 2023 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 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 0.202333 0.202326 -0.218611 -0.218597 0.366497 0.366492 0.126881 0.126888 -0.475741 -0.475719 -0.405014 -0.405022 -0.360522 -0.360535 0.161459 0.137100 0.161458 0.137099 0.112219 0.112219 0.116182 0.116182 0.119375 0.119375 0.117838 0.117838 -0.00000 -14.35411 -14.35410 -10.22427 -10.22404 -10.21241 -10.21241 -10.20133 -10.20073 -10.17169 -10.17168 -10.16726 -10.16726 -10.15979 -10.15978 -0.99236 -0.95714 -0.83231 -0.80330 -0.79897 -0.75459 -0.74129 -0.67113 -0.66516 -0.64257 -0.61307 -0.58335 -0.54890 -0.51795 -0.51737 -0.49587 -0.48762 -0.45763 -0.45594 -0.45339 -0.44270 -0.43699 -0.42578 -0.40658 -0.39568 -0.37894 -0.36757 -0.36282 -0.35346 -0.34111 -0.29648 -0.28583 -0.27751 -0.23118 -0.13129 -0.03050 -0.02854 -0.00826 0.00844 0.00987 0.02162 0.02595 0.02889 0.02964 0.03938 0.04816 0.04939 0.05916 0.05944 0.06957 0.07079 0.08058 0.08328 0.09174 0.09322 0.09370 0.09613 0.09958 0.11663 0.12467 0.12712 0.13009 0.13155 0.13650 0.13971 0.14976 0.15224 0.16302 0.16438 0.16576 0.17159 0.17313 0.17761 0.18067 0.18136 0.18403 0.18875 0.19068 0.19855 0.20123 0.20171 0.20512 0.21148 0.21380 0.21393 0.22053 0.22520 0.22856 0.23069 0.23827 0.24357 0.24468 0.24822 0.25507 0.25509 0.26177 0.27011 0.27405 0.27933 0.27966 0.28665 0.28759 0.29186 0.29468 0.30435 0.30583 0.31330 0.32076 0.32422 0.33867 0.33939 0.34676 0.35499 0.35863 0.38155 0.38928 0.39424 0.41785 0.42296 0.45196 0.46178 0.48350 0.49309 0.50166 0.50559 0.51274 0.51769 0.53733 0.55394 0.55594 0.56198 0.57069 0.57750 0.58529 0.58802 0.60494 0.60693 0.61086 0.61914 0.63303 0.64002 0.64043 0.65146 0.66427 0.66965 0.68935 0.69496 0.69627 0.70098 0.71152 0.71881 0.71950 0.72777 0.73075 0.73689 0.74574 0.76636 0.76801 0.78116 0.79102 0.80107 0.81313 0.82371 0.82856 0.83389 0.83854 0.85530 0.88165 0.88788 0.89973 0.90665 0.90875 0.91566 0.93978 0.94382 0.94936 0.96761 0.99836 1.00125 1.00333 1.03603 1.03990 1.04260 1.04698 1.05741 1.07532 1.08561 1.09642 1.11305 1.12109 1.12557 1.13633 1.17047 1.17327 1.18355 1.20748 1.26712 1.27880 1.32447 1.35951 1.38807 1.44124 1.46209 1.46936 1.47012 1.48024 1.49977 1.51754 1.52450 1.53654 1.54508 1.56142 1.56696 1.56753 1.57850 1.58540 1.58904 1.60841 1.61390 1.62270 1.64189 1.66424 1.67087 1.69492 1.70249 1.71859 1.71876 1.73032 1.73724 1.74205 1.75066 1.75349 1.76863 1.78699 1.78768 1.81002 1.84031 1.84172 1.84768 1.85990 1.88127 1.89987 1.90164 1.92812 1.92860 1.95725 1.96194 1.96764 1.99418 2.00187 2.01895 2.03578 2.03772 2.05215 2.06625 2.07626 2.09886 2.11426 2.16378 2.17296 2.19733 2.20045 2.23512 2.25072 2.25274 2.26988 2.32138 2.34889 2.38778 2.41136 2.41658 2.41855 2.43731 2.44809 2.47841 2.48357 2.49484 2.50017 2.53138 2.53742 2.57371 2.59561 2.65603 2.66513 2.67651 2.67840 2.69658 2.70648 2.71629 2.72193 2.72640 2.74174 2.74202 2.75858 2.76667 2.77212 2.77868 2.80247 2.82169 2.82230 2.83987 2.84698 2.84962 2.85791 2.85922 2.88498 2.89158 2.91252 2.91924 2.93242 2.94201 2.98761 2.99593 3.02431 3.05338 3.05826 3.18082 3.23706 3.23821 3.27826 3.33597 3.41150 3.46856 3.48684 3.49493 3.52671 3.53788 3.58268 3.59594 3.69234 3.70769 3.75149 3.75829 3.79144 3.81780 3.88893 3.94770 3.94864 3.99875 4.04604 4.04897 4.08973 4.10639 4.22638 4.28983 4.38765 4.67114 4.93328 4.99846 5.14983 5.24970 23.62245 23.76877 23.83679 23.85433 23.88088 23.90212 23.92215 24.10202 24.19365 24.19744 24.20457 24.21647 35.58495 35.62060 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 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 0.190816 0.190815 -0.219460 -0.219460 0.373734 0.373734 0.118989 0.118989 -0.467575 -0.467575 -0.391972 -0.391972 -0.377337 -0.377338 0.163015 0.137985 0.163015 0.137985 0.114060 0.114060 0.117309 0.117309 0.120757 0.120757 0.119681 0.119681 -0.00000 4.24501199e-08 1.06672558e+00 -3.17811170e-07 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 2.7113 -0.0000 2.7113 -81.2021 -71.5894 -89.8530 -0.0000 0.2287 -0.0000 -0.3206 9.2921 -8.9715 -0.0000 0.2287 -0.0000 0.0000 12.8645 0.0000 -0.0000 7.9660 -0.0000 -0.0000 8.7827 0.0000 -1.5043 -2475.8954 -922.9186 -142.1746 -0.0000 21.7938 0.0000 0.0000 -5.4859 0.0000 -549.1848 -526.8426 -205.9389 0.0000 -0.9139 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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -574.1137287 8.58E-9 9.149E-6 -0.2379421,6.9084354,-6.6704933,-0.0000057,-0.1625642,0.0000508 C01 [X(C12H12N2)] 0.000001 -1.0667256 -0.0000037 -0.000002178 -0.000006432 0.000024489 0.000002171 -0.000006419 -0.000024457 0.000015782 -0.000014689 -0.000022085 -0.000015781 -0.000014692 0.000022077 0.000025027 0.000018240 0.000005092 -0.000025021 0.000018231 -0.000005103 -0.000014738 0.000000783 -0.000007888 0.000014738 0.000000780 0.000007878 -0.000006948 0.000002118 -0.000003012 0.000006946 0.000002116 0.000003013 0.000007396 0.000002998 -0.000000854 -0.000007397 0.000002999 0.000000853 0.000004793 -0.000005892 0.000002925 -0.000004790 -0.000005893 -0.000002927 -0.000002914 0.000002513 0.000003416 0.000000478 0.000002684 0.000009998 0.000002916 0.000002512 -0.000003418 -0.000000478 0.000002683 -0.000009999 0.000003717 0.000000060 0.000000052 -0.000003716 0.000000061 -0.000000050 0.000002172 -0.000002516 -0.000004988 -0.000002172 -0.000002516 0.000004988 -0.000000050 0.000001931 0.000003464 0.000000050 0.000001931 -0.000003464 -0.000002584 -0.000001797 -0.000000818 0.000002583 -0.000001797 0.000000819 172.1418 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;1;2;15;16;17;18;19;20;21;22;23;24;25;26/rA:26nN0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4031,-.7921,-.1317;1.4031,-.7921,.1317;-.6381,-1.9838,-.426;.6381,-1.9838,.4259;-.6884,.4465,-.0396;.6884,.4465,.0395;-2.7715,-.8411,-.0009;2.7715,-.8411,.0008;-1.5205,1.6268,-.0321;1.5205,1.6268,.0321;-3.5318,.2728,.1027;3.5318,.2728,-.1027;-2.8724,1.5581,.0381;2.8724,1.5581,-.0381;-.3578,-2.0153,-1.4871;-1.2444,-2.8646,-.204;.3578,-2.0154,1.4871;1.2444,-2.8646,.204;-3.1967,-1.838,-.0034;3.1967,-1.838,.0033;-1.0366,2.5932,-.0714;1.0366,2.5932,.0714;-4.6036,.189,.2134;4.6036,.189,-.2134;-3.4627,2.4665,.0472;3.4627,2.4665,-.0472; Gaussian 16 GINC-ESTREMERA APULGAR Optimization diquat CONF1 gas EM64L-G16RevC.01 72 C1[X(C12H12N2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(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 0 172.1418 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;1;2;15;16;17;18;19;20;21;22;23;24;25;26/rA:26nN0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4031,-.7921,-.1317;1.4031,-.7921,.1317;-.6381,-1.9838,-.426;.6381,-1.9838,.4259;-.6884,.4465,-.0396;.6884,.4465,.0395;-2.7715,-.8411,-.0009;2.7715,-.8411,.0008;-1.5205,1.6268,-.0321;1.5205,1.6268,.0321;-3.5318,.2728,.1027;3.5318,.2728,-.1027;-2.8724,1.5581,.0381;2.8724,1.5581,-.0381;-.3578,-2.0153,-1.4871;-1.2444,-2.8646,-.204;.3578,-2.0154,1.4871;1.2444,-2.8646,.204;-3.1967,-1.838,-.0034;3.1967,-1.838,.0033;-1.0366,2.5932,-.0714;1.0366,2.5932,.0714;-4.6036,.189,.2134;4.6036,.189,-.2134;-3.4627,2.4665,.0472;3.4627,2.4665,-.0472; Optimization diquat CONF1 gas Redundant internal coordinates found in file. (old form). 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/22_herbicides/diquat/gaussian/gas/CONF1/opt-b3lyp-pople.chk" 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 1 1 1 2 2 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 3 5 7 4 6 8 4 15 16 17 18 6 9 10 11 19 12 20 13 21 14 22 13 23 14 24 25 26 1.4464 1.433 1.3756 1.4464 1.433 1.3756 1.5343 1.098 1.0921 1.098 1.0921 1.3791 1.4441 1.4441 1.3526 1.0838 1.3526 1.0838 1.3555 1.0815 1.3555 1.0815 1.446 1.0808 1.446 1.0808 1.0834 1.0834 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 5 4 4 6 1 1 1 4 4 15 2 2 2 3 3 17 1 1 6 2 2 5 1 1 11 2 2 12 5 5 13 6 6 14 7 7 13 8 8 14 9 9 11 10 10 12 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 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 5 7 7 6 8 8 4 15 16 15 16 16 3 17 18 17 18 18 6 9 9 5 10 10 11 19 19 12 20 20 13 21 21 14 22 22 13 23 23 14 24 24 11 25 25 12 26 26 117.4814 121.0771 121.3879 117.4814 121.0772 121.3879 109.0838 110.81 109.2368 108.9243 110.4216 108.3599 109.0838 110.81 109.2368 108.9243 110.4216 108.3599 120.1062 114.7987 125.0944 120.1062 114.7987 125.0944 122.4872 115.0129 122.4926 122.4872 115.0128 122.4926 122.2445 118.1891 119.5616 122.2445 118.1891 119.5616 118.1832 120.0918 121.7168 118.1832 120.0918 121.7168 120.1404 120.0921 119.7675 120.1404 120.0921 119.7675 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D69 D70 D71 D72 D73 5 5 5 7 7 7 3 3 7 7 3 3 5 5 6 6 6 8 8 8 4 4 8 8 4 4 6 6 1 1 1 15 15 15 16 16 16 1 1 9 9 1 1 6 6 2 2 5 5 1 1 19 19 2 2 20 20 5 5 21 21 6 6 22 22 7 7 23 23 8 8 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 3 3 3 3 3 3 5 5 5 5 7 7 7 7 4 4 4 4 4 4 6 6 6 6 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 4 15 16 4 15 16 6 9 6 9 11 19 11 19 3 17 18 3 17 18 5 10 5 10 12 20 12 20 2 17 18 2 17 18 2 17 18 2 10 2 10 13 21 13 21 14 22 14 22 13 23 13 23 14 24 14 24 11 25 11 25 12 26 12 26 9 25 9 25 10 26 10 26 44.1688 -75.7399 164.951 -138.4572 101.6342 -17.6749 -12.9856 167.3031 169.6491 -10.0623 -171.3101 7.7266 5.9608 -175.0025 44.1688 -75.7398 164.9511 -138.4573 101.6341 -17.675 -12.9856 167.303 169.6491 -10.0622 -171.31 7.7267 5.9608 -175.0026 -58.6534 62.4126 -178.708 62.4126 -176.5214 -57.642 -178.708 -57.642 61.2374 -4.7156 174.9642 174.9642 -5.3561 7.2457 -173.5506 -172.4491 6.7546 7.2457 -173.5506 -172.4491 6.7546 1.5978 -179.4288 -177.3672 1.6062 1.5978 -179.4288 -177.3672 1.6062 -0.2807 179.6423 -179.4738 0.4492 -0.2807 179.6423 -179.4738 0.4492 -4.4245 175.6522 176.6197 -3.3036 -4.4245 175.6522 176.6197 -3.3036 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00204 0.00246 0.00386 0.00602 0.00751 0.01075 0.01161 0.01479 0.01479 0.01601 0.01610 0.01970 0.01983 0.02020 0.02064 0.02526 0.02561 0.03070 0.03083 0.03757 0.04409 0.04530 0.06174 0.07161 0.07991 0.08467 0.10719 0.10782 0.10902 0.11462 0.11898 0.11911 0.12242 0.12704 0.12821 0.16672 0.17343 0.18184 0.19298 0.19506 0.19900 0.20373 0.21670 0.22142 0.24364 0.26220 0.26344 0.29920 0.31033 0.31072 0.32396 0.33322 0.33382 0.34306 0.34913 0.34947 0.35694 0.35816 0.35869 0.35898 0.36007 0.36403 0.36434 0.36566 0.37745 0.39841 0.40847 0.50976 0.51050 0.51535 0.54387 0.54406 Angle between quadratic step and forces= 64.12 degrees. 1 2 0.00059987 0.00000029 0.00000017 0.00000006 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 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 D69 D70 D71 D72 D73 2.73327 2.70790 2.59942 2.73327 2.70790 2.59942 2.89948 2.07490 2.06380 2.07490 2.06380 2.60610 2.72895 2.72895 2.55602 2.04800 2.55602 2.04800 2.56151 2.04382 2.56151 2.04382 2.73260 2.04239 2.73260 2.04239 2.04726 2.04726 2.05044 2.11319 2.11862 2.05044 2.11319 2.11862 1.90387 1.93400 1.90654 1.90109 1.92722 1.89124 1.90387 1.93400 1.90654 1.90109 1.92722 1.89124 2.09625 2.00362 2.18331 2.09625 2.00362 2.18331 2.13781 2.00735 2.13790 2.13781 2.00735 2.13790 2.13357 2.06279 2.08674 2.13357 2.06279 2.08674 2.06269 2.09600 2.12436 2.06269 2.09600 2.12436 2.09685 2.09600 2.09034 2.09685 2.09600 2.09034 0.77089 -1.32191 2.87894 -2.41653 1.77385 -0.30849 -0.22664 2.91999 2.96093 -0.17562 -2.98992 0.13485 0.10404 -3.05437 0.77089 -1.32191 2.87894 -2.41654 1.77385 -0.30849 -0.22664 2.91999 2.96094 -0.17562 -2.98992 0.13486 0.10404 -3.05437 -1.02370 1.08931 -3.11904 1.08931 -3.08088 -1.00604 -3.11904 -1.00604 1.06879 -0.08230 3.05370 3.05370 -0.09348 0.12646 -3.02903 -3.00980 0.11789 0.12646 -3.02903 -3.00980 0.11789 0.02789 -3.13162 -3.09564 0.02803 0.02789 -3.13162 -3.09564 0.02803 -0.00490 3.13535 -3.13241 0.00784 -0.00490 3.13535 -3.13241 0.00784 -0.07722 3.06571 3.08260 -0.05766 -0.07722 3.06571 3.08260 -0.05766 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 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 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00006 0.00002 0.00008 0.00006 0.00002 -0.00010 -0.00001 0.00001 -0.00001 0.00001 -0.00008 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 -0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00006 -0.00011 0.00000 0.00006 -0.00011 0.00000 0.00003 0.00002 -0.00008 0.00009 -0.00013 0.00006 0.00003 0.00002 -0.00008 0.00009 -0.00013 0.00006 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00005 0.00002 0.00003 -0.00005 0.00002 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00003 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00006 -0.00008 -0.00012 -0.00124 -0.00139 -0.00143 -0.00058 -0.00075 0.00073 0.00056 0.00073 0.00090 -0.00063 -0.00045 0.00006 -0.00008 -0.00012 -0.00124 -0.00139 -0.00143 -0.00058 -0.00075 0.00073 0.00056 0.00072 0.00090 -0.00063 -0.00045 0.00025 0.00035 0.00040 0.00035 0.00045 0.00051 0.00040 0.00051 0.00056 0.00087 0.00106 0.00106 0.00124 -0.00021 0.00015 -0.00039 -0.00002 -0.00021 0.00015 -0.00039 -0.00002 0.00030 0.00025 0.00011 0.00006 0.00030 0.00025 0.00011 0.00006 -0.00009 0.00020 -0.00046 -0.00017 -0.00009 0.00020 -0.00046 -0.00017 0.00006 -0.00023 0.00011 -0.00018 0.00006 -0.00023 0.00011 -0.00018 0.00008 0.00006 0.00002 0.00008 0.00006 0.00002 -0.00010 -0.00001 0.00001 -0.00001 0.00001 -0.00008 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 -0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00006 -0.00011 0.00000 0.00006 -0.00011 0.00000 0.00003 0.00002 -0.00008 0.00009 -0.00013 0.00006 0.00003 0.00002 -0.00008 0.00009 -0.00013 0.00006 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00005 0.00002 0.00003 -0.00005 0.00002 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00003 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00006 -0.00008 -0.00012 -0.00124 -0.00139 -0.00143 -0.00058 -0.00075 0.00073 0.00056 0.00073 0.00090 -0.00063 -0.00045 0.00006 -0.00008 -0.00012 -0.00124 -0.00139 -0.00143 -0.00058 -0.00075 0.00073 0.00056 0.00072 0.00090 -0.00063 -0.00045 0.00025 0.00035 0.00040 0.00035 0.00045 0.00051 0.00040 0.00051 0.00056 0.00087 0.00106 0.00106 0.00124 -0.00021 0.00015 -0.00039 -0.00002 -0.00021 0.00015 -0.00039 -0.00002 0.00030 0.00025 0.00011 0.00006 0.00030 0.00025 0.00011 0.00006 -0.00009 0.00020 -0.00046 -0.00017 -0.00009 0.00020 -0.00046 -0.00017 0.00006 -0.00023 0.00011 -0.00018 0.00006 -0.00023 0.00011 -0.00018 2.73335 2.70797 2.59943 2.73335 2.70797 2.59943 2.89938 2.07488 2.06381 2.07488 2.06381 2.60602 2.72897 2.72897 2.55601 2.04799 2.55601 2.04799 2.56149 2.04382 2.56149 2.04382 2.73258 2.04239 2.73258 2.04239 2.04726 2.04726 2.05050 2.11308 2.11862 2.05050 2.11308 2.11862 1.90390 1.93402 1.90646 1.90118 1.92709 1.89130 1.90390 1.93402 1.90646 1.90118 1.92709 1.89130 2.09624 2.00363 2.18331 2.09624 2.00363 2.18331 2.13783 2.00731 2.13792 2.13783 2.00731 2.13792 2.13358 2.06275 2.08677 2.13358 2.06275 2.08677 2.06269 2.09601 2.12434 2.06269 2.09601 2.12434 2.09686 2.09602 2.09030 2.09686 2.09602 2.09030 0.77095 -1.32199 2.87882 -2.41778 1.77246 -0.30991 -0.22723 2.91924 2.96166 -0.17506 -2.98920 0.13576 0.10341 -3.05482 0.77095 -1.32199 2.87882 -2.41778 1.77246 -0.30991 -0.22723 2.91924 2.96166 -0.17506 -2.98920 0.13576 0.10341 -3.05482 -1.02344 1.08966 -3.11864 1.08966 -3.08042 -1.00554 -3.11864 -1.00554 1.06935 -0.08143 3.05476 3.05476 -0.09224 0.12625 -3.02887 -3.01019 0.11787 0.12625 -3.02887 -3.01019 0.11787 0.02819 -3.13138 -3.09553 0.02809 0.02819 -3.13138 -3.09553 0.02809 -0.00499 3.13555 -3.13286 0.00767 -0.00499 3.13555 -3.13286 0.00767 -0.07717 3.06548 3.08270 -0.05784 -0.07717 3.06548 3.08270 -0.05784 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.002283 0.000600 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.457088e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 394 A 380 A 380 600 394 49 49 850.5894346340 26 26 26 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0217141950 0.000000 2.818492 0.000000 1.446384 2.428452 0.000000 2.428452 1.446384 1.534336 0.000000 1.432960 2.436754 2.461353 2.807599 0.000000 2.436754 1.432960 2.807600 2.461353 1.379086 0.000000 1.375553 4.176984 2.457271 3.621202 2.449233 3.691965 0.000000 4.176985 1.375553 3.621203 2.457271 3.691965 2.449233 5.543031 0.000000 2.423775 3.798006 3.737668 4.231468 1.444099 2.505448 2.767046 4.951012 0.000000 3.798006 2.423775 4.231469 3.737668 2.505448 1.444099 4.951012 2.767046 3.041588 0.000000 2.391714 5.048518 3.707482 4.752282 2.852207 4.224216 1.352589 6.401757 2.428326 5.230980 0.000000 5.048518 2.391714 4.752283 3.707482 4.224216 2.852207 6.401757 1.352589 5.230980 2.428326 7.066515 0.000000 2.776923 4.879753 4.213429 5.001902 2.451845 3.730284 2.401664 6.132811 1.355495 4.393388 1.446029 6.533383 0.000000 4.879753 2.776923 5.001902 4.213429 3.730284 2.451845 6.132811 2.401664 4.393388 1.355495 6.533383 1.446029 5.745289 0.000000 2.103811 2.686552 1.097988 2.156969 2.874951 3.079919 3.068195 3.658616 4.090712 4.370443 4.223415 4.720259 4.628076 5.030256 0.000000 2.079815 3.378925 1.092117 2.171699 3.361476 3.841673 2.543195 4.501575 4.503131 5.279457 3.894784 5.715368 4.719048 6.044510 1.775870 0.000000 2.686552 2.103811 2.156969 1.097988 3.079918 2.874950 3.658615 3.068195 4.370442 4.090711 4.720258 4.223414 5.030255 4.628075 3.059088 2.479540 0.000000 3.378925 2.079815 2.171699 1.092117 3.841673 3.361476 4.501575 2.543195 5.279457 4.503131 5.715368 3.894785 6.044510 4.719048 2.479540 2.522044 1.775870 0.000000 2.080221 4.719092 2.597389 3.861440 3.392864 4.507164 1.083753 6.050875 3.849030 5.852955 2.139842 7.052460 3.411799 6.954733 3.208149 2.214847 3.858397 4.562920 0.000000 4.719092 2.080221 3.861440 2.597389 4.507164 3.392864 6.050875 1.083753 5.852955 3.849030 7.052460 2.139842 6.954733 3.411800 3.858397 4.562920 3.208149 2.214847 6.393358 0.000000 3.405658 4.177766 4.608033 4.899102 2.175028 2.756156 3.848335 5.128498 1.081543 2.735541 3.411844 5.123977 2.110369 4.043837 4.868670 5.463401 5.060859 5.921719 4.930142 6.128759 0.000000 4.177766 3.405658 4.899102 4.608033 2.756156 2.175028 5.128498 3.848335 2.735541 1.081543 5.123977 3.411844 4.043837 2.110369 5.060860 5.921719 4.868669 5.463401 6.128759 4.930142 2.078071 0.000000 3.365259 6.086823 4.566771 5.678135 3.931796 5.301121 2.112703 7.449738 3.410756 6.293185 1.080788 8.141935 2.214124 7.604489 5.077154 4.558806 5.576469 6.597254 2.476888 8.062074 4.311052 6.132879 0.000000 6.086823 3.365259 5.678135 4.566771 5.301121 3.931796 7.449738 2.112703 6.293185 3.410756 8.141935 1.080788 7.604489 2.214124 5.576470 6.597255 5.077154 4.558806 8.062074 2.476888 6.132879 4.311052 9.217087 0.000000 3.859079 5.856721 5.292235 6.063397 3.432856 4.616484 3.379397 7.057440 2.117455 5.053401 2.195499 7.331906 1.083361 6.400419 5.664034 5.779661 6.062701 7.113503 4.312994 7.929525 2.432286 4.501091 2.552740 8.385681 0.000000 5.856721 3.859079 6.063397 5.292235 4.616484 3.432856 7.057440 3.379397 5.053401 2.117455 7.331906 2.195499 6.400419 1.083361 6.062702 7.113503 5.664033 5.779661 7.929525 4.312994 4.501091 2.432286 8.385681 2.552740 6.925970 0.000000 C12H12N2 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 0 172.1418 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;1;2;15;16;17;18;19;20;21;22;23;24;25;26/rA:26nN0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4032,.7811,.1301;1.4032,.7811,-.1301;-.6385,1.9728,.4252;.6385,1.9728,-.4252;-.6885,-.4575,.0388;.6885,-.4575,-.0388;-2.7715,.8301,-.0024;2.7715,.8301,.0024;-1.5205,-1.6378,.0303;1.5205,-1.6378,-.0303;-3.5316,-.2838,-.1068;3.5316,-.2838,.1068;-2.8723,-1.5691,-.0414;2.8723,-1.5691,.0414;-.3595,2.0044,1.4867;-1.2447,2.8536,.2025;.3595,2.0044,-1.4867;1.2447,2.8536,-.2025;-3.1967,1.827,-.0004;3.1967,1.827,.0004;-1.0367,-2.6042,.0702;1.0367,-2.6042,-.0702;-4.6033,-.2,-.2187;4.6034,-.2,.2187;-3.4626,-2.4775,-.0512;3.4626,-2.4775,.0512; 1.5568700 0.5515102 0.4138055 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 380 RedAO= T EigKep= 1.04D-06 NBF= 380 NBsUse= 379 1.00D-06 EigRej= 3.14D-07 NBFU= 379 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 394 394 394 394 394 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -574.113728709978 -574.113728710 1 5.715354718802e+02 -3.034049740311e+03 1.037832819282e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324302730 LenY= 11324147053 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8029 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2651021301. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 72390 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 2.00D-14 1.23D-09 XBig12= 6.94D+02 1.83D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 2.00D-14 1.23D-09 XBig12= 1.40D+02 3.78D+00. 78 vectors produced by pass 2 Test12= 2.00D-14 1.23D-09 XBig12= 2.07D+00 2.10D-01. 78 vectors produced by pass 3 Test12= 2.00D-14 1.23D-09 XBig12= 8.44D-03 1.22D-02. 78 vectors produced by pass 4 Test12= 2.00D-14 1.23D-09 XBig12= 1.89D-05 4.55D-04. 76 vectors produced by pass 5 Test12= 2.00D-14 1.23D-09 XBig12= 2.90D-08 2.02D-05. 30 vectors produced by pass 6 Test12= 2.00D-14 1.23D-09 XBig12= 3.69D-11 8.43D-07. 3 vectors produced by pass 7 Test12= 2.00D-14 1.23D-09 XBig12= 4.18D-14 2.09D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 499 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.558 -0.000 164.700 3.253 -0.000 95.209 487.578 -0.000 263.161 5.865 -0.000 148.126 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7714.100S Wed Apr 5 00:38:15 2023 -14.35411 -14.35410 -10.22427 -10.22404 -10.21241 -10.21241 -10.20133 -10.20073 -10.17169 -10.17168 -10.16726 -10.16726 -10.15979 -10.15978 -0.99236 -0.95714 -0.83231 -0.80330 -0.79897 -0.75459 -0.74129 -0.67113 -0.66516 -0.64257 -0.61307 -0.58335 -0.54890 -0.51795 -0.51737 -0.49587 -0.48762 -0.45763 -0.45594 -0.45339 -0.44270 -0.43699 -0.42578 -0.40658 -0.39568 -0.37894 -0.36757 -0.36282 -0.35346 -0.34111 -0.29648 -0.28583 -0.27751 -0.23118 -0.13129 -0.03050 -0.02854 -0.00826 0.00844 0.00987 0.02162 0.02595 0.02889 0.02964 0.03938 0.04816 0.04939 0.05916 0.05944 0.06957 0.07079 0.08058 0.08328 0.09174 0.09322 0.09370 0.09613 0.09958 0.11663 0.12467 0.12712 0.13009 0.13155 0.13650 0.13971 0.14976 0.15224 0.16302 0.16438 0.16576 0.17159 0.17313 0.17761 0.18067 0.18136 0.18403 0.18875 0.19068 0.19855 0.20123 0.20171 0.20512 0.21148 0.21380 0.21393 0.22053 0.22520 0.22856 0.23069 0.23827 0.24357 0.24468 0.24822 0.25507 0.25509 0.26177 0.27011 0.27405 0.27933 0.27966 0.28665 0.28759 0.29186 0.29468 0.30435 0.30583 0.31330 0.32076 0.32422 0.33867 0.33939 0.34676 0.35499 0.35863 0.38155 0.38928 0.39424 0.41785 0.42296 0.45196 0.46178 0.48350 0.49309 0.50166 0.50559 0.51274 0.51769 0.53733 0.55394 0.55594 0.56198 0.57069 0.57750 0.58529 0.58802 0.60494 0.60693 0.61086 0.61914 0.63303 0.64002 0.64043 0.65146 0.66427 0.66965 0.68935 0.69496 0.69627 0.70098 0.71152 0.71881 0.71950 0.72777 0.73075 0.73689 0.74574 0.76636 0.76801 0.78116 0.79102 0.80107 0.81313 0.82371 0.82856 0.83389 0.83854 0.85530 0.88165 0.88788 0.89973 0.90665 0.90875 0.91566 0.93978 0.94382 0.94936 0.96761 0.99836 1.00125 1.00333 1.03603 1.03990 1.04260 1.04698 1.05741 1.07532 1.08561 1.09642 1.11305 1.12109 1.12557 1.13633 1.17047 1.17327 1.18355 1.20748 1.26712 1.27880 1.32447 1.35951 1.38807 1.44124 1.46209 1.46936 1.47012 1.48024 1.49977 1.51754 1.52450 1.53654 1.54508 1.56142 1.56696 1.56753 1.57850 1.58540 1.58904 1.60841 1.61390 1.62270 1.64189 1.66424 1.67087 1.69492 1.70249 1.71859 1.71876 1.73032 1.73724 1.74205 1.75066 1.75349 1.76863 1.78699 1.78768 1.81002 1.84031 1.84172 1.84768 1.85990 1.88127 1.89987 1.90164 1.92812 1.92860 1.95725 1.96194 1.96764 1.99418 2.00187 2.01895 2.03578 2.03772 2.05215 2.06625 2.07626 2.09886 2.11426 2.16378 2.17296 2.19733 2.20045 2.23512 2.25072 2.25274 2.26988 2.32138 2.34889 2.38778 2.41136 2.41658 2.41855 2.43731 2.44809 2.47841 2.48357 2.49484 2.50017 2.53138 2.53742 2.57371 2.59561 2.65603 2.66513 2.67651 2.67840 2.69658 2.70648 2.71629 2.72193 2.72640 2.74174 2.74202 2.75858 2.76667 2.77212 2.77868 2.80247 2.82169 2.82230 2.83987 2.84698 2.84962 2.85791 2.85922 2.88498 2.89158 2.91252 2.91924 2.93242 2.94201 2.98761 2.99593 3.02431 3.05338 3.05826 3.18082 3.23706 3.23821 3.27826 3.33597 3.41150 3.46856 3.48684 3.49493 3.52671 3.53788 3.58268 3.59594 3.69234 3.70769 3.75149 3.75829 3.79144 3.81780 3.88893 3.94770 3.94864 3.99875 4.04604 4.04897 4.08973 4.10639 4.22638 4.28983 4.38765 4.67114 4.93328 4.99846 5.14983 5.24970 23.62245 23.76877 23.83679 23.85433 23.88088 23.90212 23.92215 24.10202 24.19365 24.19744 24.20457 24.21647 35.58495 35.62060 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 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 0.190816 0.190816 -0.219460 -0.219460 0.373734 0.373734 0.118989 0.118989 -0.467575 -0.467575 -0.391972 -0.391972 -0.377337 -0.377337 0.163015 0.137985 0.163015 0.137985 0.114060 0.114060 0.117309 0.117309 0.120757 0.120757 0.119681 0.119681 -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 N N C C C C C C C C C C C C 0.190816 0.190816 0.081540 0.081540 0.373734 0.373734 0.233049 0.233048 -0.350267 -0.350266 -0.271215 -0.271215 -0.257656 -0.257657 -0.00000 -2.07919950e-07 1.06672337e+00 -3.07073458e-07 2.82557807e+02 -3.28311334e-06 1.64700050e+02 3.25323611e+00 -8.89150686e-06 9.52092519e+01 -1.6204 -0.0007 -0.0005 0.0002 2.4757 4.4710 57.4509 89.9659 106.8632 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 57.4477 89.9659 106.8632 128.2813 238.5064 291.4449 331.9478 368.5262 396.3626 404.6513 442.4280 489.4690 519.0831 552.2799 600.9211 628.9524 640.5902 672.3301 706.2332 709.6146 716.0450 773.5688 775.3049 787.9346 821.6737 918.8053 919.0303 928.4064 954.8883 961.8618 963.5836 992.3440 1008.7056 1018.4063 1051.9405 1096.6469 1174.3732 1182.3004 1183.8387 1192.3760 1223.5146 1246.2047 1247.5342 1276.3653 1320.6616 1343.4922 1371.2171 1387.1370 1391.7866 1406.7505 1451.7814 1470.3619 1484.2492 1496.1317 1496.8424 1558.5904 1592.0999 1611.4777 1644.9838 1653.8383 2981.3846 2996.7542 3078.8108 3081.2396 3173.2637 3174.6996 3177.3763 3178.7368 3196.6671 3210.0801 3214.2556 3215.0779 3.9671 3.2293 4.1490 3.2464 4.5109 4.3018 2.3969 2.6355 5.9185 2.7375 4.8813 4.1610 3.3085 5.0929 2.7947 4.4258 6.2429 3.2838 4.8528 1.2713 1.4959 1.4836 1.5488 2.8344 4.8973 1.2840 1.2855 2.0309 1.3050 2.5216 1.2746 3.8915 2.5834 3.2223 2.6661 2.4494 1.2848 1.3156 1.6719 1.3673 1.3632 1.6437 1.5296 2.5937 1.8779 1.6495 1.3475 1.7570 1.7281 1.4959 2.5305 2.1284 2.1688 1.1134 1.1519 7.7889 5.5855 6.9610 4.6202 4.9701 1.0715 1.0676 1.0983 1.0916 1.0862 1.0869 1.0893 1.0899 1.0949 1.0912 1.0963 1.0962 0.0077 0.0154 0.0279 0.0315 0.1512 0.2153 0.1556 0.2109 0.5478 0.2641 0.5630 0.5874 0.5252 0.9152 0.5946 1.0315 1.5094 0.8746 1.4261 0.3772 0.4519 0.5231 0.5485 1.0368 1.9481 0.6386 0.6397 1.0314 0.7011 1.3745 0.6973 2.2578 1.5487 1.9691 1.7382 1.7355 1.0440 1.0835 1.3806 1.1454 1.2023 1.5040 1.4026 2.4895 1.9297 1.7541 1.4927 1.9919 1.9723 1.7441 3.1424 2.7111 2.8150 1.4684 1.5206 11.1479 8.3416 10.6505 7.3660 8.0094 5.6116 5.6488 6.1341 6.1060 6.4444 6.4544 6.4792 6.4883 6.5921 6.6248 6.6736 6.6764 0.2763 0.0346 0.0603 4.7620 0.1544 2.1765 0.1858 0.1094 0.0005 32.3638 7.2353 10.5947 0.0323 0.8219 3.3285 1.8867 3.5958 0.7371 1.1375 141.8141 0.9130 7.7683 0.0501 4.6266 5.1265 0.1235 0.5439 35.5079 0.0201 0.2469 1.7680 110.0119 0.1170 5.7940 34.1935 1.5891 55.5408 0.1933 18.6739 2.0913 10.6262 5.9018 65.4676 12.7720 71.4855 197.7141 0.8021 43.8805 117.4036 0.0781 2.0676 128.8828 3.8533 0.0584 2.6156 26.6743 35.1180 27.2728 56.7534 3.7657 59.1675 72.2201 18.1659 36.1111 1.4257 1.0375 8.5137 23.9970 0.0833 19.5710 19.8563 0.2209 0.01 0.01 -0.07 0.01 -0.01 -0.07 0.02 0.02 -0.12 0.02 -0.02 -0.12 0.00 0.01 -0.11 0.00 -0.01 -0.11 -0.01 -0.01 0.17 -0.01 0.01 0.17 0.01 0.01 -0.14 0.01 -0.01 -0.14 -0.02 -0.01 0.23 -0.02 0.01 0.23 -0.00 -0.00 0.03 -0.00 0.00 0.03 0.02 0.07 -0.12 0.01 0.01 -0.16 0.02 -0.07 -0.12 0.01 -0.01 -0.16 -0.02 -0.01 0.27 -0.02 0.01 0.27 0.02 0.01 -0.27 0.02 -0.01 -0.27 -0.04 -0.01 0.41 -0.04 0.01 0.41 0.01 -0.01 0.02 0.01 0.01 0.02 0.00 0.00 0.02 -0.00 0.00 -0.02 -0.00 0.01 0.00 0.00 0.01 -0.00 0.00 0.00 0.05 -0.00 0.00 -0.05 0.02 0.00 -0.14 -0.02 0.00 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6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction diquat CONF1 gas Redundant internal coordinates found in file. (old form). 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 394 A 380 A 380 600 394 49 49 850.5894346340 26 26 26 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 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2.552740 8.385681 0.000000 5.856721 3.859079 6.063397 5.292235 4.616484 3.432856 7.057440 3.379397 5.053401 2.117455 7.331906 2.195499 6.400419 1.083361 6.062702 7.113503 5.664033 5.779661 7.929525 4.312994 4.501091 2.432286 8.385681 2.552740 6.925970 0.000000 C12H12N2 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 0 172.1418 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;1;2;15;16;17;18;19;20;21;22;23;24;25;26/rA:26nN0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4032,.7811,.1301;1.4032,.7811,-.1301;-.6385,1.9728,.4252;.6385,1.9728,-.4252;-.6885,-.4575,.0388;.6885,-.4575,-.0388;-2.7715,.8301,-.0024;2.7715,.8301,.0024;-1.5205,-1.6378,.0303;1.5205,-1.6378,-.0303;-3.5316,-.2838,-.1068;3.5316,-.2838,.1068;-2.8723,-1.5691,-.0414;2.8723,-1.5691,.0414;-.3595,2.0044,1.4867;-1.2447,2.8536,.2025;.3595,2.0044,-1.4867;1.2447,2.8536,-.2025;-3.1967,1.827,-.0004;3.1967,1.827,.0004;-1.0367,-2.6042,.0702;1.0367,-2.6042,-.0702;-4.6033,-.2,-.2187;4.6034,-.2,.2187;-3.4626,-2.4775,-.0512;3.4626,-2.4775,.0512; 1.5568700 0.5515102 0.4138055 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 380 RedAO= T EigKep= 1.04D-06 NBF= 380 NBsUse= 379 1.00D-06 EigRej= 3.14D-07 NBFU= 379 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 394 394 394 394 394 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -574.113728710033 -574.113728709972 0.000000000061 -574.113728709993 -0.000000000021 -574.113728710 3 5.715354724064e+02 -3.034049739901e+03 1.037832818346e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324302730 LenY= 11324147053 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT173.200S Wed Apr 5 00:38:37 2023 -14.35411 -14.35410 -10.22427 -10.22404 -10.21241 -10.21241 -10.20133 -10.20073 -10.17169 -10.17168 -10.16726 -10.16726 -10.15979 -10.15978 -0.99236 -0.95714 -0.83231 -0.80330 -0.79897 -0.75459 -0.74129 -0.67113 -0.66516 -0.64257 -0.61307 -0.58335 -0.54890 -0.51795 -0.51737 -0.49587 -0.48762 -0.45763 -0.45594 -0.45339 -0.44270 -0.43699 -0.42578 -0.40658 -0.39568 -0.37894 -0.36757 -0.36282 -0.35346 -0.34111 -0.29648 -0.28583 -0.27751 -0.23118 -0.13129 -0.03050 -0.02854 -0.00826 0.00844 0.00987 0.02162 0.02595 0.02889 0.02964 0.03938 0.04816 0.04939 0.05916 0.05944 0.06957 0.07079 0.08058 0.08328 0.09174 0.09322 0.09370 0.09613 0.09958 0.11663 0.12467 0.12712 0.13009 0.13155 0.13650 0.13971 0.14976 0.15224 0.16302 0.16438 0.16576 0.17159 0.17313 0.17761 0.18067 0.18136 0.18403 0.18875 0.19068 0.19855 0.20123 0.20171 0.20512 0.21148 0.21380 0.21393 0.22053 0.22520 0.22856 0.23069 0.23827 0.24357 0.24468 0.24822 0.25507 0.25509 0.26177 0.27011 0.27405 0.27933 0.27966 0.28665 0.28759 0.29186 0.29468 0.30435 0.30583 0.31330 0.32076 0.32422 0.33867 0.33939 0.34676 0.35499 0.35863 0.38155 0.38928 0.39424 0.41785 0.42296 0.45196 0.46178 0.48350 0.49309 0.50166 0.50559 0.51274 0.51769 0.53733 0.55394 0.55594 0.56198 0.57069 0.57750 0.58529 0.58802 0.60494 0.60693 0.61086 0.61914 0.63303 0.64002 0.64043 0.65146 0.66427 0.66965 0.68935 0.69496 0.69627 0.70098 0.71152 0.71881 0.71950 0.72777 0.73075 0.73689 0.74574 0.76636 0.76801 0.78116 0.79102 0.80107 0.81313 0.82371 0.82856 0.83389 0.83854 0.85530 0.88165 0.88788 0.89973 0.90665 0.90875 0.91566 0.93978 0.94382 0.94936 0.96761 0.99836 1.00125 1.00333 1.03603 1.03990 1.04260 1.04698 1.05741 1.07532 1.08561 1.09642 1.11305 1.12109 1.12557 1.13633 1.17047 1.17327 1.18355 1.20748 1.26712 1.27880 1.32447 1.35951 1.38807 1.44124 1.46209 1.46936 1.47012 1.48024 1.49977 1.51754 1.52450 1.53654 1.54508 1.56142 1.56696 1.56753 1.57850 1.58540 1.58904 1.60841 1.61390 1.62270 1.64189 1.66424 1.67087 1.69492 1.70249 1.71859 1.71876 1.73032 1.73724 1.74205 1.75066 1.75349 1.76863 1.78699 1.78768 1.81002 1.84031 1.84172 1.84768 1.85990 1.88127 1.89987 1.90164 1.92812 1.92860 1.95725 1.96194 1.96764 1.99418 2.00187 2.01895 2.03578 2.03772 2.05215 2.06625 2.07626 2.09886 2.11426 2.16378 2.17296 2.19733 2.20045 2.23512 2.25072 2.25274 2.26988 2.32138 2.34889 2.38778 2.41136 2.41658 2.41855 2.43731 2.44809 2.47841 2.48357 2.49484 2.50017 2.53138 2.53742 2.57371 2.59561 2.65603 2.66513 2.67651 2.67840 2.69658 2.70648 2.71629 2.72193 2.72640 2.74174 2.74202 2.75858 2.76667 2.77212 2.77868 2.80247 2.82169 2.82230 2.83987 2.84698 2.84962 2.85791 2.85922 2.88498 2.89158 2.91252 2.91924 2.93242 2.94201 2.98761 2.99593 3.02431 3.05338 3.05826 3.18082 3.23706 3.23821 3.27826 3.33597 3.41150 3.46856 3.48684 3.49493 3.52671 3.53788 3.58268 3.59594 3.69234 3.70769 3.75149 3.75829 3.79144 3.81780 3.88893 3.94770 3.94864 3.99875 4.04604 4.04897 4.08973 4.10639 4.22638 4.28983 4.38765 4.67114 4.93328 4.99846 5.14983 5.24970 23.62245 23.76877 23.83679 23.85433 23.88088 23.90212 23.92215 24.10202 24.19365 24.19744 24.20457 24.21647 35.58495 35.62060 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 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 0.190816 0.190816 -0.219460 -0.219460 0.373734 0.373734 0.118989 0.118989 -0.467575 -0.467575 -0.391972 -0.391972 -0.377337 -0.377337 0.163015 0.137985 0.163015 0.137985 0.114060 0.114060 0.117309 0.117309 0.120757 0.120757 0.119681 0.119681 -0.00000 -0.0000 2.7113 -0.0000 2.7113 -81.2021 -71.5894 -89.8530 -0.0000 0.2287 -0.0000 -0.3206 9.2921 -8.9715 -0.0000 0.2287 -0.0000 0.0000 12.8645 0.0000 -0.0000 7.9660 -0.0000 -0.0000 8.7827 0.0000 -1.5043 -2475.8955 -922.9187 -142.1746 -0.0000 21.7938 0.0000 0.0000 -5.4859 0.0000 -549.1848 -526.8426 -205.9389 0.0000 -0.9139 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) GINC-ESTREMERA APULGAR 2023-04-05T00:00:00.000 0 Wavefunction diquat CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-574.1137287 RMSD=1.666e-09 Dipole=0.000001,-1.0667248,-0.0000037 Quadrupole=-0.2379427,6.9084346,-6.6704919,-0.0000057,-0.1625637,0.0000508 PG=C01 [X(C12H12N2)] 0 -1.4030772706 -0.7921143542 -0.1317150863 0 1.4030795851 -0.7921129188 0.1316888366 0 -0.6380513376 -1.9838259653 -0.4259686809 0 0.638055688 -1.9838277808 0.4259344487 0 -0.6884076297 0.4464853223 -0.0395633051 0 0.6884078105 0.4464862589 0.0395467883 0 -2.7715139888 -0.8411139145 -0.0008508859 0 2.7715164898 -0.8411090247 0.0008253471 0 -1.5204567131 1.6267651882 -0.0320687259 0 1.5204548097 1.6267676476 0.0320613189 0 -3.5317631161 0.2727930572 0.1027310774 0 3.5317636854 0.272800081 -0.1027477553 0 -2.8723925966 1.5581148349 0.0380996329 0 2.8723908371 1.5581202097 -0.0381070426 0 -0.3578041704 -2.0153471822 -1.4871218166 0 -1.2444116836 -2.8646077473 -0.2040011489 0 0.3578085584 -2.0153565731 1.4870873874 0 1.2444174955 -2.8646070571 0.2039609943 0 -3.1966753423 -1.8379856168 -0.0033514036 0 3.1966796062 -1.8379799941 0.0033185493 0 -1.0365805091 2.5932285411 -0.0714098146 0 1.0365768907 2.5932298499 0.07140956 0 -4.6036005606 0.1889742293 0.2133706 0 4.6036013417 0.188984006 -0.213387308 0 -3.4626648346 2.4665021673 0.0472025485 0 3.4626614707 2.4665086539 -0.0472029379 Gaussian 16 5-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 72 C1[X(C12H12N2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 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 0 172.1418 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;1;2;15;16;17;18;19;20;21;22;23;24;25;26/rA:26nN0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4031,-.7921,-.1317;1.4031,-.7921,.1317;-.6381,-1.9838,-.426;.6381,-1.9838,.4259;-.6884,.4465,-.0396;.6884,.4465,.0395;-2.7715,-.8411,-.0009;2.7715,-.8411,.0008;-1.5205,1.6268,-.0321;1.5205,1.6268,.0321;-3.5318,.2728,.1027;3.5318,.2728,-.1027;-2.8724,1.5581,.0381;2.8724,1.5581,-.0381;-.3578,-2.0153,-1.4871;-1.2444,-2.8646,-.204;.3578,-2.0154,1.4871;1.2444,-2.8646,.204;-3.1967,-1.838,-.0034;3.1967,-1.838,.0033;-1.0366,2.5932,-.0714;1.0366,2.5932,.0714;-4.6036,.189,.2134;4.6036,.189,-.2134;-3.4627,2.4665,.0472;3.4627,2.4665,-.0472; oldchk=/home/apulgar/almacen/pesticidas/22_herbicides/diquat/gaussian/gas/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum diquat CONF1 gas Redundant internal coordinates found in file. (old form). 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 394 A 380 A 380 600 394 49 49 850.5894346340 26 26 26 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0217141950 0.000000 2.818492 0.000000 1.446384 2.428452 0.000000 2.428452 1.446384 1.534336 0.000000 1.432960 2.436754 2.461353 2.807599 0.000000 2.436754 1.432960 2.807600 2.461353 1.379086 0.000000 1.375553 4.176984 2.457271 3.621202 2.449233 3.691965 0.000000 4.176985 1.375553 3.621203 2.457271 3.691965 2.449233 5.543031 0.000000 2.423775 3.798006 3.737668 4.231468 1.444099 2.505448 2.767046 4.951012 0.000000 3.798006 2.423775 4.231469 3.737668 2.505448 1.444099 4.951012 2.767046 3.041588 0.000000 2.391714 5.048518 3.707482 4.752282 2.852207 4.224216 1.352589 6.401757 2.428326 5.230980 0.000000 5.048518 2.391714 4.752283 3.707482 4.224216 2.852207 6.401757 1.352589 5.230980 2.428326 7.066515 0.000000 2.776923 4.879753 4.213429 5.001902 2.451845 3.730284 2.401664 6.132811 1.355495 4.393388 1.446029 6.533383 0.000000 4.879753 2.776923 5.001902 4.213429 3.730284 2.451845 6.132811 2.401664 4.393388 1.355495 6.533383 1.446029 5.745289 0.000000 2.103811 2.686552 1.097988 2.156969 2.874951 3.079919 3.068195 3.658616 4.090712 4.370443 4.223415 4.720259 4.628076 5.030256 0.000000 2.079815 3.378925 1.092117 2.171699 3.361476 3.841673 2.543195 4.501575 4.503131 5.279457 3.894784 5.715368 4.719048 6.044510 1.775870 0.000000 2.686552 2.103811 2.156969 1.097988 3.079918 2.874950 3.658615 3.068195 4.370442 4.090711 4.720258 4.223414 5.030255 4.628075 3.059088 2.479540 0.000000 3.378925 2.079815 2.171699 1.092117 3.841673 3.361476 4.501575 2.543195 5.279457 4.503131 5.715368 3.894785 6.044510 4.719048 2.479540 2.522044 1.775870 0.000000 2.080221 4.719092 2.597389 3.861440 3.392864 4.507164 1.083753 6.050875 3.849030 5.852955 2.139842 7.052460 3.411799 6.954733 3.208149 2.214847 3.858397 4.562920 0.000000 4.719092 2.080221 3.861440 2.597389 4.507164 3.392864 6.050875 1.083753 5.852955 3.849030 7.052460 2.139842 6.954733 3.411800 3.858397 4.562920 3.208149 2.214847 6.393358 0.000000 3.405658 4.177766 4.608033 4.899102 2.175028 2.756156 3.848335 5.128498 1.081543 2.735541 3.411844 5.123977 2.110369 4.043837 4.868670 5.463401 5.060859 5.921719 4.930142 6.128759 0.000000 4.177766 3.405658 4.899102 4.608033 2.756156 2.175028 5.128498 3.848335 2.735541 1.081543 5.123977 3.411844 4.043837 2.110369 5.060860 5.921719 4.868669 5.463401 6.128759 4.930142 2.078071 0.000000 3.365259 6.086823 4.566771 5.678135 3.931796 5.301121 2.112703 7.449738 3.410756 6.293185 1.080788 8.141935 2.214124 7.604489 5.077154 4.558806 5.576469 6.597254 2.476888 8.062074 4.311052 6.132879 0.000000 6.086823 3.365259 5.678135 4.566771 5.301121 3.931796 7.449738 2.112703 6.293185 3.410756 8.141935 1.080788 7.604489 2.214124 5.576470 6.597255 5.077154 4.558806 8.062074 2.476888 6.132879 4.311052 9.217087 0.000000 3.859079 5.856721 5.292235 6.063397 3.432856 4.616484 3.379397 7.057440 2.117455 5.053401 2.195499 7.331906 1.083361 6.400419 5.664034 5.779661 6.062701 7.113503 4.312994 7.929525 2.432286 4.501091 2.552740 8.385681 0.000000 5.856721 3.859079 6.063397 5.292235 4.616484 3.432856 7.057440 3.379397 5.053401 2.117455 7.331906 2.195499 6.400419 1.083361 6.062702 7.113503 5.664033 5.779661 7.929525 4.312994 4.501091 2.432286 8.385681 2.552740 6.925970 0.000000 C12H12N2 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 0 172.1418 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;1;2;15;16;17;18;19;20;21;22;23;24;25;26/rA:26nN0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4032,.7811,.1301;1.4032,.7811,-.1301;-.6385,1.9728,.4252;.6385,1.9728,-.4252;-.6885,-.4575,.0388;.6885,-.4575,-.0388;-2.7715,.8301,-.0024;2.7715,.8301,.0024;-1.5205,-1.6378,.0303;1.5205,-1.6378,-.0303;-3.5316,-.2838,-.1068;3.5316,-.2838,.1068;-2.8723,-1.5691,-.0414;2.8723,-1.5691,.0414;-.3595,2.0044,1.4867;-1.2447,2.8536,.2025;.3595,2.0044,-1.4867;1.2447,2.8536,-.2025;-3.1967,1.827,-.0004;3.1967,1.827,.0004;-1.0367,-2.6042,.0702;1.0367,-2.6042,-.0702;-4.6033,-.2,-.2187;4.6034,-.2,.2187;-3.4626,-2.4775,-.0512;3.4626,-2.4775,.0512; 1.5568700 0.5515102 0.4138055 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 380 RedAO= T EigKep= 1.04D-06 NBF= 380 NBsUse= 379 1.00D-06 EigRej= 3.14D-07 NBFU= 379 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 394 394 394 394 394 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -574.113728710032 -574.113728709989 0.000000000044 -574.113728709984 0.000000000005 -574.113728710 3 5.715354724064e+02 -3.034049739901e+03 1.037832818346e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324302730 LenY= 11324147053 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 1.9450 637.46 0.0104 0.000 49 50 0.70649 -574.042251796 2 Singlet-A 2.2439 552.55 0.0677 0.000 49 51 0.69199 49 55 -0.11679 3 Singlet-A 2.6952 460.03 0.0124 0.000 49 52 0.70352 4 Singlet-A 3.1368 395.26 0.0106 0.000 49 53 0.69281 49 55 -0.12139 5 Singlet-A 3.2038 386.99 0.0023 0.000 49 54 0.70495 6 Singlet-A 3.5860 345.75 0.0579 0.000 49 55 0.55053 49 57 0.37818 49 59 -0.18290 7 Singlet-A 3.6091 343.54 0.0094 0.000 49 56 0.67941 49 58 -0.18633 8 Singlet-A 3.7520 330.44 0.0097 0.000 49 56 0.18716 49 58 0.67996 9 Singlet-A 3.8501 322.02 0.0904 0.000 49 55 -0.19556 49 57 0.51804 49 59 0.42644 10 Singlet-A 4.0120 309.03 0.2876 0.000 49 51 0.10811 49 55 0.33583 49 57 -0.27824 49 59 0.52523 PT3693.400S Wed Apr 5 00:46:21 2023 -14.35411 -14.35410 -10.22427 -10.22404 -10.21241 -10.21241 -10.20133 -10.20073 -10.17169 -10.17168 -10.16726 -10.16726 -10.15979 -10.15978 -0.99236 -0.95714 -0.83231 -0.80330 -0.79897 -0.75459 -0.74129 -0.67113 -0.66516 -0.64257 -0.61307 -0.58335 -0.54890 -0.51795 -0.51737 -0.49587 -0.48762 -0.45763 -0.45594 -0.45339 -0.44270 -0.43699 -0.42578 -0.40658 -0.39568 -0.37894 -0.36757 -0.36282 -0.35346 -0.34111 -0.29648 -0.28583 -0.27751 -0.23118 -0.13129 -0.03050 -0.02854 -0.00826 0.00844 0.00987 0.02162 0.02595 0.02889 0.02964 0.03938 0.04816 0.04939 0.05916 0.05944 0.06957 0.07079 0.08058 0.08328 0.09174 0.09322 0.09370 0.09613 0.09958 0.11663 0.12467 0.12712 0.13009 0.13155 0.13650 0.13971 0.14976 0.15224 0.16302 0.16438 0.16576 0.17159 0.17313 0.17761 0.18067 0.18136 0.18403 0.18875 0.19068 0.19855 0.20123 0.20171 0.20512 0.21148 0.21380 0.21393 0.22053 0.22520 0.22856 0.23069 0.23827 0.24357 0.24468 0.24822 0.25507 0.25509 0.26177 0.27011 0.27405 0.27933 0.27966 0.28665 0.28759 0.29186 0.29468 0.30435 0.30583 0.31330 0.32076 0.32422 0.33867 0.33939 0.34676 0.35499 0.35863 0.38155 0.38928 0.39424 0.41785 0.42296 0.45196 0.46178 0.48350 0.49309 0.50166 0.50559 0.51274 0.51769 0.53733 0.55394 0.55594 0.56198 0.57069 0.57750 0.58529 0.58802 0.60494 0.60693 0.61086 0.61914 0.63303 0.64002 0.64043 0.65146 0.66427 0.66965 0.68935 0.69496 0.69627 0.70098 0.71152 0.71881 0.71950 0.72777 0.73075 0.73689 0.74574 0.76636 0.76801 0.78116 0.79102 0.80107 0.81313 0.82371 0.82856 0.83389 0.83854 0.85530 0.88165 0.88788 0.89973 0.90665 0.90875 0.91566 0.93978 0.94382 0.94936 0.96761 0.99836 1.00125 1.00333 1.03603 1.03990 1.04260 1.04698 1.05741 1.07532 1.08561 1.09642 1.11305 1.12109 1.12557 1.13633 1.17047 1.17327 1.18355 1.20748 1.26712 1.27880 1.32447 1.35951 1.38807 1.44124 1.46209 1.46936 1.47012 1.48024 1.49977 1.51754 1.52450 1.53654 1.54508 1.56142 1.56696 1.56753 1.57850 1.58540 1.58904 1.60841 1.61390 1.62270 1.64189 1.66424 1.67087 1.69492 1.70249 1.71859 1.71876 1.73032 1.73724 1.74205 1.75066 1.75349 1.76863 1.78699 1.78768 1.81002 1.84031 1.84172 1.84768 1.85990 1.88127 1.89987 1.90164 1.92812 1.92860 1.95725 1.96194 1.96764 1.99418 2.00187 2.01895 2.03578 2.03772 2.05215 2.06625 2.07626 2.09886 2.11426 2.16378 2.17296 2.19733 2.20045 2.23512 2.25072 2.25274 2.26988 2.32138 2.34889 2.38778 2.41136 2.41658 2.41855 2.43731 2.44809 2.47841 2.48357 2.49484 2.50017 2.53138 2.53742 2.57371 2.59561 2.65603 2.66513 2.67651 2.67840 2.69658 2.70648 2.71629 2.72193 2.72640 2.74174 2.74202 2.75858 2.76667 2.77212 2.77868 2.80247 2.82169 2.82230 2.83987 2.84698 2.84962 2.85791 2.85922 2.88498 2.89158 2.91252 2.91924 2.93242 2.94201 2.98761 2.99593 3.02431 3.05338 3.05826 3.18082 3.23706 3.23821 3.27826 3.33597 3.41150 3.46856 3.48684 3.49493 3.52671 3.53788 3.58268 3.59594 3.69234 3.70769 3.75149 3.75829 3.79144 3.81780 3.88893 3.94770 3.94864 3.99875 4.04604 4.04897 4.08973 4.10639 4.22638 4.28983 4.38765 4.67114 4.93328 4.99846 5.14983 5.24970 23.62245 23.76877 23.83679 23.85433 23.88088 23.90212 23.92215 24.10202 24.19365 24.19744 24.20457 24.21647 35.58495 35.62060 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 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 0.190816 0.190816 -0.219460 -0.219460 0.373734 0.373734 0.118989 0.118989 -0.467575 -0.467575 -0.391972 -0.391972 -0.377337 -0.377337 0.163015 0.137985 0.163015 0.137985 0.114060 0.114060 0.117309 0.117309 0.120757 0.120757 0.119681 0.119681 -0.00000 -0.0000 2.7113 -0.0000 2.7113 -81.2021 -71.5894 -89.8530 -0.0000 0.2287 -0.0000 -0.3206 9.2921 -8.9715 -0.0000 0.2287 -0.0000 0.0000 12.8645 0.0000 -0.0000 7.9660 -0.0000 -0.0000 8.7827 0.0000 -1.5043 -2475.8955 -922.9187 -142.1746 -0.0000 21.7938 0.0000 0.0000 -5.4859 0.0000 -549.1848 -526.8426 -205.9389 0.0000 -0.9139 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) GINC-ESTREMERA APULGAR 2023-04-05T00:00:00.000 0 Electronic spectrum diquat CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-574.1137287 RMSD=1.644e-09 PG=C01 [X(C12H12N2)] 0 -1.4030772706 -0.7921143542 -0.1317150863 0 1.4030795851 -0.7921129188 0.1316888366 0 -0.6380513376 -1.9838259653 -0.4259686809 0 0.638055688 -1.9838277808 0.4259344487 0 -0.6884076297 0.4464853223 -0.0395633051 0 0.6884078105 0.4464862589 0.0395467883 0 -2.7715139888 -0.8411139145 -0.0008508859 0 2.7715164898 -0.8411090247 0.0008253471 0 -1.5204567131 1.6267651882 -0.0320687259 0 1.5204548097 1.6267676476 0.0320613189 0 -3.5317631161 0.2727930572 0.1027310774 0 3.5317636854 0.272800081 -0.1027477553 0 -2.8723925966 1.5581148349 0.0380996329 0 2.8723908371 1.5581202097 -0.0381070426 0 -0.3578041704 -2.0153471822 -1.4871218166 0 -1.2444116836 -2.8646077473 -0.2040011489 0 0.3578085584 -2.0153565731 1.4870873874 0 1.2444174955 -2.8646070571 0.2039609943 0 -3.1966753423 -1.8379856168 -0.0033514036 0 3.1966796062 -1.8379799941 0.0033185493 0 -1.0365805091 2.5932285411 -0.0714098146 0 1.0365768907 2.5932298499 0.07140956 0 -4.6036005606 0.1889742293 0.2133706 0 4.6036013417 0.188984006 -0.213387308 0 -3.4626648346 2.4665021673 0.0472025485 0 3.4626614707 2.4665086539 -0.0472029379 Gaussian 16 5-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 72 C1[X(C12H12N2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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 0 172.1418 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;1;2;15;16;17;18;19;20;21;22;23;24;25;26/rA:26nN0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4031,-.7921,-.1317;1.4031,-.7921,.1317;-.6381,-1.9838,-.426;.6381,-1.9838,.4259;-.6884,.4465,-.0396;.6884,.4465,.0395;-2.7715,-.8411,-.0009;2.7715,-.8411,.0008;-1.5205,1.6268,-.0321;1.5205,1.6268,.0321;-3.5318,.2728,.1027;3.5318,.2728,-.1027;-2.8724,1.5581,.0381;2.8724,1.5581,-.0381;-.3578,-2.0153,-1.4871;-1.2444,-2.8646,-.204;.3578,-2.0154,1.4871;1.2444,-2.8646,.204;-3.1967,-1.838,-.0034;3.1967,-1.838,.0033;-1.0366,2.5932,-.0714;1.0366,2.5932,.0714;-4.6036,.189,.2134;4.6036,.189,-.2134;-3.4627,2.4665,.0472;3.4627,2.4665,-.0472; oldchk=/home/apulgar/almacen/pesticidas/22_herbicides/diquat/gaussian/gas/CONF1 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point diquat CONF1 gas Redundant internal coordinates found in file. (old form). 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 738 A 654 A 654 944 738 49 49 850.5894346340 26 26 26 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0217141950 0.000000 2.818492 0.000000 1.446384 2.428452 0.000000 2.428452 1.446384 1.534336 0.000000 1.432960 2.436754 2.461353 2.807599 0.000000 2.436754 1.432960 2.807600 2.461353 1.379086 0.000000 1.375553 4.176984 2.457271 3.621202 2.449233 3.691965 0.000000 4.176985 1.375553 3.621203 2.457271 3.691965 2.449233 5.543031 0.000000 2.423775 3.798006 3.737668 4.231468 1.444099 2.505448 2.767046 4.951012 0.000000 3.798006 2.423775 4.231469 3.737668 2.505448 1.444099 4.951012 2.767046 3.041588 0.000000 2.391714 5.048518 3.707482 4.752282 2.852207 4.224216 1.352589 6.401757 2.428326 5.230980 0.000000 5.048518 2.391714 4.752283 3.707482 4.224216 2.852207 6.401757 1.352589 5.230980 2.428326 7.066515 0.000000 2.776923 4.879753 4.213429 5.001902 2.451845 3.730284 2.401664 6.132811 1.355495 4.393388 1.446029 6.533383 0.000000 4.879753 2.776923 5.001902 4.213429 3.730284 2.451845 6.132811 2.401664 4.393388 1.355495 6.533383 1.446029 5.745289 0.000000 2.103811 2.686552 1.097988 2.156969 2.874951 3.079919 3.068195 3.658616 4.090712 4.370443 4.223415 4.720259 4.628076 5.030256 0.000000 2.079815 3.378925 1.092117 2.171699 3.361476 3.841673 2.543195 4.501575 4.503131 5.279457 3.894784 5.715368 4.719048 6.044510 1.775870 0.000000 2.686552 2.103811 2.156969 1.097988 3.079918 2.874950 3.658615 3.068195 4.370442 4.090711 4.720258 4.223414 5.030255 4.628075 3.059088 2.479540 0.000000 3.378925 2.079815 2.171699 1.092117 3.841673 3.361476 4.501575 2.543195 5.279457 4.503131 5.715368 3.894785 6.044510 4.719048 2.479540 2.522044 1.775870 0.000000 2.080221 4.719092 2.597389 3.861440 3.392864 4.507164 1.083753 6.050875 3.849030 5.852955 2.139842 7.052460 3.411799 6.954733 3.208149 2.214847 3.858397 4.562920 0.000000 4.719092 2.080221 3.861440 2.597389 4.507164 3.392864 6.050875 1.083753 5.852955 3.849030 7.052460 2.139842 6.954733 3.411800 3.858397 4.562920 3.208149 2.214847 6.393358 0.000000 3.405658 4.177766 4.608033 4.899102 2.175028 2.756156 3.848335 5.128498 1.081543 2.735541 3.411844 5.123977 2.110369 4.043837 4.868670 5.463401 5.060859 5.921719 4.930142 6.128759 0.000000 4.177766 3.405658 4.899102 4.608033 2.756156 2.175028 5.128498 3.848335 2.735541 1.081543 5.123977 3.411844 4.043837 2.110369 5.060860 5.921719 4.868669 5.463401 6.128759 4.930142 2.078071 0.000000 3.365259 6.086823 4.566771 5.678135 3.931796 5.301121 2.112703 7.449738 3.410756 6.293185 1.080788 8.141935 2.214124 7.604489 5.077154 4.558806 5.576469 6.597254 2.476888 8.062074 4.311052 6.132879 0.000000 6.086823 3.365259 5.678135 4.566771 5.301121 3.931796 7.449738 2.112703 6.293185 3.410756 8.141935 1.080788 7.604489 2.214124 5.576470 6.597255 5.077154 4.558806 8.062074 2.476888 6.132879 4.311052 9.217087 0.000000 3.859079 5.856721 5.292235 6.063397 3.432856 4.616484 3.379397 7.057440 2.117455 5.053401 2.195499 7.331906 1.083361 6.400419 5.664034 5.779661 6.062701 7.113503 4.312994 7.929525 2.432286 4.501091 2.552740 8.385681 0.000000 5.856721 3.859079 6.063397 5.292235 4.616484 3.432856 7.057440 3.379397 5.053401 2.117455 7.331906 2.195499 6.400419 1.083361 6.062702 7.113503 5.664033 5.779661 7.929525 4.312994 4.501091 2.432286 8.385681 2.552740 6.925970 0.000000 C12H12N2 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 0 172.1418 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;1;2;15;16;17;18;19;20;21;22;23;24;25;26/rA:26nN0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4032,.7811,.1301;1.4032,.7811,-.1301;-.6385,1.9728,.4252;.6385,1.9728,-.4252;-.6885,-.4575,.0388;.6885,-.4575,-.0388;-2.7715,.8301,-.0024;2.7715,.8301,.0024;-1.5205,-1.6378,.0303;1.5205,-1.6378,-.0303;-3.5316,-.2838,-.1068;3.5316,-.2838,.1068;-2.8723,-1.5691,-.0414;2.8723,-1.5691,.0414;-.3595,2.0044,1.4867;-1.2447,2.8536,.2025;.3595,2.0044,-1.4867;1.2447,2.8536,-.2025;-3.1967,1.827,-.0004;3.1967,1.827,.0004;-1.0367,-2.6042,.0702;1.0367,-2.6042,-.0702;-4.6033,-.2,-.2187;4.6034,-.2,.2187;-3.4626,-2.4775,-.0512;3.4626,-2.4775,.0512; 1.5568700 0.5515102 0.4138055 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 654 RedAO= T EigKep= 1.60D-06 NBF= 654 NBsUse= 652 1.00D-06 EigRej= 6.93D-07 NBFU= 652 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 735 735 735 735 735 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -574.117209831147 -574.155232073607 -0.038022242460 -574.155253914644 -0.000021841037 -574.155319458497 -0.000065543853 -574.155341227439 -0.000021768942 -574.155345900824 -0.000004673384 -574.155345948675 -0.000000047851 -574.155345963570 -0.000000014895 -574.155345964763 -0.000000001193 -574.155345965079 -0.000000000317 -574.155345965094 -0.000000000014 -574.155345965 11 5.713413401609e+02 -3.034034089419e+03 1.037969682854e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323518770 LenY= 11322973388 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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4.21716 4.22665 4.23782 4.24538 4.25928 4.25985 4.28825 4.29447 4.30193 4.33944 4.35259 4.35893 4.37860 4.38493 4.38774 4.39624 4.40600 4.42096 4.43486 4.43561 4.44045 4.46257 4.48295 4.50701 4.51020 4.51349 4.52294 4.55720 4.57671 4.58288 4.58428 4.60602 4.60879 4.64370 4.65826 4.66239 4.68220 4.69999 4.72748 4.74932 4.76889 4.77475 4.80578 4.82699 4.85974 4.87768 4.89053 4.90698 4.96428 4.97653 5.02206 5.03301 5.07540 5.10108 5.14391 5.18930 5.27549 5.30423 5.31766 5.41785 5.47102 5.53950 5.62111 5.63797 5.71715 5.72465 5.78231 5.79862 5.89211 5.89242 5.97747 6.01383 6.02525 6.07765 6.08231 6.18249 6.21298 6.29836 6.36009 6.55056 6.73238 7.08533 7.08994 7.12942 7.14768 7.15566 7.17312 7.20061 7.23605 7.26011 7.26644 7.28748 7.30030 7.32279 7.34131 7.36740 7.40479 7.42754 7.43869 7.44148 7.44652 7.46623 7.50011 7.50552 7.51951 7.52413 7.56371 7.56523 7.57518 7.58951 7.63172 7.71198 7.72805 7.79222 7.79486 7.83954 7.85713 7.86830 7.92487 7.92784 7.93607 7.99976 8.00374 8.02051 8.09104 8.18350 8.20325 8.22424 8.23657 8.28276 8.29353 8.34388 8.38431 8.39320 8.48506 8.51374 8.51591 8.59043 8.61879 8.79536 8.99691 10.54433 10.58090 10.61582 10.63273 10.87152 10.95861 11.31799 11.42942 11.45529 11.58633 24.19510 24.34970 24.38063 24.50271 24.68902 24.76136 24.82617 25.49399 25.58665 25.61006 25.77238 25.81836 36.14087 36.17511 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 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 -0.866369 -0.866369 -0.020995 -0.020996 0.430769 0.430769 0.112827 0.112827 0.125649 0.125649 -0.301333 -0.301333 -0.298021 -0.298020 0.144131 0.143293 0.144131 0.143293 0.143089 0.143089 0.128798 0.128798 0.130699 0.130699 0.127462 0.127462 -0.00000 -0.0000 2.6748 -0.0000 2.6748 -81.7018 -72.0146 -89.3051 -0.0000 0.1734 -0.0000 -0.6947 8.9926 -8.2979 -0.0000 0.1734 -0.0000 0.0000 13.1524 0.0000 -0.0000 7.4864 -0.0000 -0.0000 8.6154 0.0000 -1.4773 -2491.5401 -927.3141 -140.8382 -0.0000 20.4401 0.0000 0.0000 -5.4913 0.0000 -551.9240 -523.6695 -205.3326 0.0000 -0.8779 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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-ESTREMERA APULGAR 2023-04-05T00:00:00.000 0 Single Point diquat CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-574.155346 RMSD=5.992e-09 Dipole=0.0000009,-1.0523531,-0.0000037 Quadrupole=-0.5161656,6.6857688,-6.1696032,-0.000006,-0.1223847,0.0000481 PG=C01 [X(C12H12N2)] 0 -1.4030772706 -0.7921143542 -0.1317150863 0 1.4030795851 -0.7921129188 0.1316888366 0 -0.6380513376 -1.9838259653 -0.4259686809 0 0.638055688 -1.9838277808 0.4259344487 0 -0.6884076297 0.4464853223 -0.0395633051 0 0.6884078105 0.4464862589 0.0395467883 0 -2.7715139888 -0.8411139145 -0.0008508859 0 2.7715164898 -0.8411090247 0.0008253471 0 -1.5204567131 1.6267651882 -0.0320687259 0 1.5204548097 1.6267676476 0.0320613189 0 -3.5317631161 0.2727930572 0.1027310774 0 3.5317636854 0.272800081 -0.1027477553 0 -2.8723925966 1.5581148349 0.0380996329 0 2.8723908371 1.5581202097 -0.0381070426 0 -0.3578041704 -2.0153471822 -1.4871218166 0 -1.2444116836 -2.8646077473 -0.2040011489 0 0.3578085584 -2.0153565731 1.4870873874 0 1.2444174955 -2.8646070571 0.2039609943 0 -3.1966753423 -1.8379856168 -0.0033514036 0 3.1966796062 -1.8379799941 0.0033185493 0 -1.0365805091 2.5932285411 -0.0714098146 0 1.0365768907 2.5932298499 0.07140956 0 -4.6036005606 0.1889742293 0.2133706 0 4.6036013417 0.188984006 -0.213387308 0 -3.4626648346 2.4665021673 0.0472025485 0 3.4626614707 2.4665086539 -0.0472029379