Gaussian 16 30-May-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 RB3LYP Gen SP #p b3lyp/gen scrf=(smd,solvent=n,n-dimethylformamide) nosymm empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) pseudo=cards 431.60970319999984 0 1 AuxInfo=1/0/N:22,35,24,31,25,29,19,32,20,26,18,21,39,38;45,49,3,4,5,6,7,8,44;11,14,1,2,9,10;17/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(1,2)(4,5)(6,7);(1,2)(5,6);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14-1;3.2,4.3,5.3,6.3,7.3,8.3;;/rA:52BFC3C3C3C3C3C3OOCHHCHHCuC3C3C3C3C3HC3C3C3HHC3HC3C3HHC3HHNN2HHHHNCHHHCHHH/rB:s1;;s3;s3;s4;s5;s6s7;s1;s1;s9;s11;s11;s10s11;s14;s14;s3;;;s18;s18;s19;s19;s20s22;s20;s21;s22;s24;s25s26;s25;s26;;s29;s31;s31s32;s32;s35;s17s21s32;s18s19;s4;s5;s7;s6;s8;s44;s45;s45;s45;s44;s49;s49;s49;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /aplic/Gaussian/g16a03_iqtc04/g16/l1.exe "/scratch/2012271.1.iqtc04.q/Gau-8152.inp" -scrdir="/scratch/2012271.1.iqtc04.q/" chk=TS2b_bis2.chk mem=12GB nprocshared=8 #p b3lyp/gen scrf=(smd,solvent=n,n-dimethylformamide) nosymm empirical 1/38=1,172=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,27=11,30=1,70=32201,72=148,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=148,87=11/2 6/7=2,8=2,9=2,10=2,28=1,87=11/1 99/5=1,9=1/99 Title Card Required 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 11 19 12 12 12 12 12 12 16 16 12 1 1 12 1 1 63 12 12 12 12 12 1 12 12 12 1 1 12 1 12 12 1 1 12 1 1 14 14 1 1 1 1 14 12 1 1 1 12 1 1 1 11.0093053 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 62.9295992 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 0 0 0 0 1 1 0 1 1 3 0 0 0 0 0 1 0 0 0 1 1 0 1 0 0 1 1 0 1 1 2 2 1 1 1 1 2 0 1 1 1 0 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 -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 /aplic/Gaussian/g16a03_iqtc04/g16/l101.exe) 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. (5D, 7F) 12 13 15 16 23 27 28 30 33 34 36 37 40 41 42 43 46 47 48 50 51 52 3 4 5 6 7 8 11 14 18 19 20 21 22 24 25 26 29 31 32 35 45 49 38 39 44 2 1 9 10 6-311+G** 17 S 10 1.00 1.9463500000e+03 2.7794500000e+02 6.0010800000e+01 3.7513800000e+01 1.0968800000e+01 2.3353600000e+00 9.7758000000e-01 1.8588700000e-01 9.4851000000e-02 4.0363000000e-02 1.7300000000e-04 9.5800000000e-04 -1.3932000000e-02 6.6672000000e-02 -4.1448600000e-01 7.3198500000e-01 4.7355900000e-01 2.8860000000e-02 -1.4378000000e-02 4.8620000000e-03 S 10 1.00 1.9463500000e+03 2.7794500000e+02 6.0010800000e+01 3.7513800000e+01 1.0968800000e+01 2.3353600000e+00 9.7758000000e-01 1.8588700000e-01 9.4851000000e-02 4.0363000000e-02 -4.3000000000e-05 -1.7300000000e-04 2.1820000000e-03 -1.3215000000e-02 9.5460000000e-02 -2.0489200000e-01 -2.4295500000e-01 2.1281600000e-01 5.3207300000e-01 3.8787200000e-01 S 10 1.00 1.9463500000e+03 2.7794500000e+02 6.0010800000e+01 3.7513800000e+01 1.0968800000e+01 2.3353600000e+00 9.7758000000e-01 1.8588700000e-01 9.4851000000e-02 4.0363000000e-02 -8.5000000000e-05 -4.1800000000e-04 5.1250000000e-03 -2.8079000000e-02 2.0662600000e-01 -6.7639500000e-01 6.8900000000e-03 1.6771590000e+00 -4.5926800000e-01 -9.8895200000e-01 S 10 1.00 1.9463500000e+03 2.7794500000e+02 6.0010800000e+01 3.7513800000e+01 1.0968800000e+01 2.3353600000e+00 9.7758000000e-01 1.8588700000e-01 9.4851000000e-02 4.0363000000e-02 -3.3100000000e-04 7.8400000000e-04 -1.9937000000e-02 -6.4730000000e-03 4.3046300000e-01 -2.3103570000e+00 2.2981990000e+00 3.9180900000e-01 -2.2238270000e+00 1.5252510000e+00 S 1 1.00 4.0363000000e-02 1.0000000000e+00 S 1 1.00 1.7200000000e-02 1.0000000000e+00 P 9 1.00 3.9502500000e+02 6.4780800000e+01 1.7833500000e+01 4.3595800000e+00 2.0181600000e+00 9.0231200000e-01 3.1229000000e-01 1.1568000000e-01 4.1745000000e-02 2.0600000000e-04 3.8720000000e-03 -8.3164000000e-02 3.4678900000e-01 4.8676200000e-01 2.7228500000e-01 3.3986000000e-02 -3.6900000000e-03 1.3060000000e-03 P 9 1.00 3.9502500000e+02 6.4780800000e+01 1.7833500000e+01 4.3595800000e+00 2.0181600000e+00 9.0231200000e-01 3.1229000000e-01 1.1568000000e-01 4.1745000000e-02 -5.1000000000e-05 -7.0000000000e-04 1.7085000000e-02 -8.1468000000e-02 -1.1980100000e-01 -5.9962000000e-02 2.3546000000e-01 5.6037600000e-01 3.6022900000e-01 P 9 1.00 3.9502500000e+02 6.4780800000e+01 1.7833500000e+01 4.3595800000e+00 2.0181600000e+00 9.0231200000e-01 3.1229000000e-01 1.1568000000e-01 4.1745000000e-02 -1.2200000000e-04 -1.2420000000e-03 3.5216000000e-02 -1.8948500000e-01 -2.4322800000e-01 2.5234000000e-02 5.8012900000e-01 4.8254000000e-01 2.4183000000e-02 P 9 1.00 3.9502500000e+02 6.4780800000e+01 1.7833500000e+01 4.3595800000e+00 2.0181600000e+00 9.0231200000e-01 3.1229000000e-01 1.1568000000e-01 4.1745000000e-02 -3.9400000000e-04 -1.3450000000e-03 7.9175000000e-02 -5.9493900000e-01 -4.1041900000e-01 1.0418980000e+00 3.4301000000e-01 -8.3974000000e-01 -3.2298000000e-02 P 1 1.00 4.1745000000e-02 1.0000000000e+00 P 1 1.00 1.5100000000e-02 1.0000000000e+00 D 8 1.00 1.3406800000e+02 4.2240700000e+01 1.6546700000e+01 7.0122700000e+00 3.0244600000e+00 1.2646100000e+00 4.9623800000e-01 1.7313400000e-01 2.9660000000e-03 2.7330000000e-02 1.0016800000e-01 2.3192500000e-01 3.3926100000e-01 3.4522500000e-01 2.4663700000e-01 9.1605000000e-02 D 8 1.00 1.3406800000e+02 4.2240700000e+01 1.6546700000e+01 7.0122700000e+00 3.0244600000e+00 1.2646100000e+00 4.9623800000e-01 1.7313400000e-01 -3.6790000000e-03 -3.3861000000e-02 -1.2839600000e-01 -3.0112400000e-01 -3.1974800000e-01 8.4551000000e-02 5.0187800000e-01 4.0120900000e-01 D 8 1.00 1.3406800000e+02 4.2240700000e+01 1.6546700000e+01 7.0122700000e+00 3.0244600000e+00 1.2646100000e+00 4.9623800000e-01 1.7313400000e-01 4.5260000000e-03 4.2325000000e-02 1.6621000000e-01 4.0312200000e-01 7.1305000000e-02 -7.1088800000e-01 -1.4633200000e-01 8.0126600000e-01 D 1 1.00 1.7313400000e-01 1.0000000000e+00 D 1 1.00 6.0400000000e-02 1.0000000000e+00 F 1 1.00 5.1411000000e+00 1.0000000000e+00 F 1 1.00 1.2848000000e+00 1.0000000000e+00 F 1 1.00 4.5870000000e-01 1.0000000000e+00 G 1 1.00 3.4525000000e+00 1.0000000000e+00 G 1 1.00 1.3831000000e+00 1.0000000000e+00 1 5 No pseudopotential on this center. 2 9 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 8 No pseudopotential on this center. 10 8 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 29 19 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 30.1105430 13.0763100 355.75051200 70.93090600 0.00000000 0.00000000 P - G 2 2 2 2 32.6926140 32.7703390 13.7510670 13.3221660 77.96993100 155.92744800 18.02113200 36.09437200 0.00000000 0.00000000 0.00000000 0.00000000 D - G 2 2 2 2 38.9965110 39.5397880 12.2875110 11.4593000 -12.34341000 -18.27336200 -0.98470500 -1.31874700 0.00000000 0.00000000 0.00000000 0.00000000 F - G 2 2 6.1901020 8.1187800 -0.22726400 -0.46877300 0.00000000 0.00000000 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 7 No pseudopotential on this center. 39 7 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 7 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 36 620 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 52 52 52 1.00e+00 60 F Grimme-D3 -0.0597705766 PCM SMD-Coulomb. Total charges None On-the-fly selection n,n-DiMethylFormamide 37.219000 2.046330 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 431.60970319999984 AuxInfo=1/0/N:22,35,24,31,25,29,19,32,20,26,18,21,39,38;45,49,3,4,5,6,7,8,44;11,14,1,2,9,10;17/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(1,2)(4,5)(6,7);(1,2)(5,6);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14-1;3.2,4.3,5.3,6.3,7.3,8.3;;/rA:52BFC3C3C3C3C3C3OOCHHCHHCuC3C3C3C3C3HC3C3C3HHC3HC3C3HHC3HHNN2HHHHNCHHHCHHH/rB:s1;;s3;s3;s4;s5;s6s7;s1;s1;s9;s11;s11;s10s11;s14;s14;s3;;;s18;s18;s19;s19;s20s22;s20;s21;s22;s24;s25s26;s25;s26;;s29;s31;s31s32;s32;s35;s17s21s32;s18s19;s4;s5;s7;s6;s8;s44;s45;s45;s45;s44;s49;s49;s49;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2367666 0.0948628 0.0733670 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 892 891 891 892 892 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 1 1 -1481.61343447412 -1483.97132416417 -2.357889690054 -1482.87653682419 1.094787339988 -1488.57935768435 -5.702820860162 -1488.21093654469 0.368421139657 -1483.96979861198 4.241137932712 -1488.90148314500 -4.931684533018 -1488.94002816608 -0.038545021082 -1488.95066308728 -0.010634921196 -1488.95141731170 -0.000754224425 -1488.95166489690 -0.000247585202 -1488.95167535332 -0.000010456418 -1488.95167729544 -0.000001942121 -1488.95167763915 -0.000000343712 -1488.95167768648 -0.000000047331 -1488.95167769303 -0.000000006541 -1488.95167769450 -0.000000001478 -1488.95167769489 -0.000000000386 -1488.95167769480 0.000000000088 -1488.95167769485 -0.000000000050 -1488.95167769 20 1.416077514215e+03 -9.764207412478e+03 3.727962389122e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1610612736 LenX= 1608931945 LenY= 1608097463 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. PT24830S Sun May 30 12:35:16 2021 -14.32434 -10.23202 -10.22941 -10.22296 -10.22229 -10.20927 -10.20729 -10.20683 -10.20568 -10.20479 -10.20230 -10.20091 -10.19166 -10.19139 -10.19094 -10.19070 -10.18596 -10.18583 -10.15563 -10.15548 -10.15453 -10.15403 -10.12853 -6.81464 -4.41736 -2.79404 -2.79203 -2.78748 -1.17596 -1.04383 -0.98134 -0.97863 -0.95550 -0.93958 -0.86383 -0.82419 -0.82223 -0.81634 -0.76262 -0.75939 -0.73453 -0.72605 -0.72128 -0.70601 -0.67087 -0.66010 -0.64945 -0.64159 -0.61661 -0.61454 -0.58322 -0.56715 -0.55840 -0.55087 -0.53587 -0.52887 -0.51371 -0.49806 -0.49707 -0.49298 -0.48738 -0.48218 -0.46555 -0.45515 -0.45423 -0.44820 -0.44785 -0.44494 -0.43902 -0.43583 -0.43134 -0.42822 -0.41796 -0.41613 -0.41413 -0.40703 -0.40670 -0.40395 -0.39966 -0.39223 -0.38284 -0.38195 -0.37862 -0.37020 -0.36511 -0.35647 -0.35616 -0.33543 -0.32737 -0.32410 -0.31635 -0.31595 -0.31422 -0.31340 -0.30560 -0.27669 -0.26434 -0.26119 -0.26071 -0.24828 -0.24106 -0.22134 -0.21893 -0.21746 -0.20791 -0.18485 -0.17318 -0.07732 -0.07113 -0.03041 -0.00606 -0.00429 -0.00376 -0.00190 0.00399 0.00544 0.00891 0.02079 0.02296 0.02866 0.03123 0.03379 0.03576 0.03678 0.03962 0.04074 0.04841 0.05270 0.05373 0.05646 0.05796 0.06143 0.06354 0.06474 0.06781 0.07068 0.07293 0.07506 0.07967 0.08070 0.08449 0.08670 0.08879 0.09084 0.09449 0.09635 0.09740 0.10138 0.10446 0.10887 0.10937 0.11135 0.11340 0.11469 0.11927 0.12174 0.12398 0.12532 0.12902 0.13166 0.13394 0.13543 0.13821 0.14199 0.14678 0.14827 0.15117 0.15425 0.15597 0.15824 0.16206 0.16322 0.16571 0.16973 0.17361 0.17444 0.17720 0.17884 0.18065 0.18096 0.18369 0.18589 0.18673 0.18837 0.19096 0.19203 0.19397 0.19788 0.20166 0.20226 0.20336 0.20598 0.20818 0.21043 0.21266 0.21448 0.21793 0.22128 0.22213 0.22397 0.22742 0.22859 0.23106 0.23223 0.23641 0.23757 0.23902 0.24126 0.24297 0.24749 0.25029 0.25242 0.25371 0.25552 0.25996 0.26071 0.26182 0.26264 0.26740 0.26960 0.26996 0.27431 0.27666 0.27709 0.28205 0.28384 0.28581 0.28639 0.28706 0.28923 0.29383 0.29561 0.29738 0.29949 0.30175 0.30460 0.30490 0.30607 0.31186 0.31240 0.31640 0.31690 0.31962 0.32168 0.32344 0.32573 0.32972 0.33046 0.33655 0.33676 0.34034 0.34349 0.34683 0.34922 0.35259 0.35452 0.36030 0.36183 0.36574 0.37048 0.37199 0.37395 0.37617 0.37832 0.38068 0.38520 0.38978 0.39368 0.39699 0.39994 0.40647 0.40829 0.41898 0.42217 0.42554 0.43022 0.43410 0.44255 0.45275 0.45544 0.46061 0.46696 0.47086 0.47776 0.47998 0.48227 0.48708 0.49109 0.49827 0.51089 0.51113 0.51967 0.52325 0.53009 0.53518 0.53835 0.54177 0.54592 0.54879 0.55269 0.55518 0.55813 0.55984 0.56657 0.57162 0.57569 0.57722 0.57951 0.58272 0.58887 0.59163 0.59443 0.59918 0.60370 0.60395 0.60679 0.61068 0.61623 0.62030 0.62621 0.62737 0.63406 0.63470 0.64064 0.64252 0.64471 0.65153 0.65750 0.66748 0.67119 0.67218 0.67629 0.67773 0.68129 0.68729 0.69417 0.69524 0.69849 0.70435 0.70525 0.71110 0.71367 0.71814 0.72300 0.72375 0.72909 0.73019 0.73107 0.73672 0.74037 0.74363 0.74565 0.74658 0.74966 0.75343 0.75667 0.76387 0.76987 0.77050 0.77294 0.78190 0.78816 0.79049 0.79751 0.80263 0.80326 0.80500 0.81356 0.82084 0.82235 0.82469 0.83066 0.84384 0.84843 0.85465 0.85512 0.86327 0.87181 0.87225 0.87683 0.88577 0.89251 0.89671 0.90625 0.91466 0.91527 0.92047 0.93028 0.93414 0.93858 0.94552 0.94860 0.95721 0.96007 0.96327 0.97272 0.97498 0.97831 0.98047 0.99049 0.99375 0.99749 1.00344 1.00756 1.01317 1.02257 1.03399 1.03554 1.03770 1.04388 1.04779 1.05483 1.06215 1.06719 1.07334 1.07411 1.08340 1.09099 1.09894 1.10052 1.11002 1.11184 1.11497 1.12265 1.13012 1.13811 1.14303 1.15477 1.15617 1.16375 1.16452 1.17242 1.17445 1.17901 1.18555 1.20520 1.21147 1.21834 1.22967 1.23230 1.25157 1.26056 1.27538 1.28654 1.29680 1.30218 1.31637 1.32735 1.33569 1.34819 1.35711 1.36932 1.37568 1.37893 1.39398 1.40451 1.41218 1.41823 1.42849 1.43205 1.45336 1.45358 1.46429 1.47316 1.47965 1.48635 1.49204 1.49600 1.50347 1.51069 1.51308 1.51608 1.52171 1.52635 1.52733 1.53199 1.53774 1.54794 1.55593 1.55777 1.56375 1.56976 1.57161 1.57199 1.57821 1.57859 1.58109 1.58279 1.58590 1.58973 1.59691 1.59924 1.60554 1.60847 1.61729 1.62710 1.63418 1.63501 1.64120 1.65589 1.66407 1.66644 1.67188 1.67384 1.68225 1.69659 1.70417 1.70855 1.71212 1.71715 1.72237 1.72267 1.72878 1.73332 1.73626 1.74211 1.74550 1.75285 1.75764 1.76081 1.76988 1.78029 1.78312 1.78503 1.79091 1.79911 1.80654 1.81316 1.81943 1.83094 1.83633 1.84602 1.84746 1.85301 1.85601 1.87148 1.87617 1.88292 1.88612 1.89183 1.89806 1.89972 1.90454 1.91114 1.91671 1.92448 1.92553 1.92776 1.94086 1.94551 1.95386 1.96320 1.97246 1.97937 1.98459 1.99335 2.00561 2.01243 2.01885 2.02105 2.03035 2.03690 2.04390 2.05081 2.06162 2.07176 2.07789 2.09511 2.11660 2.12058 2.12840 2.13009 2.13739 2.14169 2.15174 2.15441 2.16384 2.17055 2.18363 2.19053 2.19469 2.19586 2.20245 2.20340 2.21594 2.22173 2.22656 2.23819 2.24410 2.25768 2.27010 2.28197 2.28430 2.29196 2.31759 2.32553 2.33170 2.35143 2.36036 2.36860 2.39097 2.40208 2.41666 2.42659 2.43826 2.44322 2.44616 2.45782 2.45976 2.46291 2.47469 2.48547 2.48750 2.49711 2.50053 2.50279 2.51144 2.52612 2.52970 2.53268 2.53526 2.54358 2.54882 2.56172 2.56863 2.58076 2.60504 2.60972 2.61911 2.63162 2.64591 2.65126 2.65667 2.66014 2.67150 2.69159 2.69223 2.71147 2.71889 2.72637 2.73096 2.73554 2.73736 2.73909 2.74066 2.74661 2.74938 2.75513 2.76549 2.77089 2.77163 2.78155 2.78513 2.79647 2.79793 2.80207 2.81378 2.82144 2.82693 2.83249 2.83688 2.84297 2.85477 2.85766 2.86482 2.86866 2.88111 2.89321 2.89461 2.89589 2.90780 2.91671 2.92525 2.93023 2.93527 2.95253 2.96325 2.96610 2.98346 2.99126 2.99406 2.99627 3.01571 3.02606 3.03670 3.04566 3.06719 3.08360 3.09268 3.09438 3.11032 3.13150 3.15557 3.17345 3.18912 3.20207 3.20684 3.23708 3.25641 3.26831 3.27822 3.32146 3.32913 3.35748 3.38878 3.41201 3.42839 3.43089 3.44085 3.44977 3.45619 3.47751 3.51428 3.52465 3.54779 3.55461 3.57526 3.58515 3.60892 3.61983 3.63570 3.65836 3.68774 3.70181 3.70607 3.72374 3.77886 3.79410 3.81846 3.82072 3.83324 3.83395 3.86799 3.90140 3.91402 3.93010 3.94709 3.97881 3.98577 3.98960 4.01668 4.02597 4.03402 4.03938 4.07641 4.08227 4.09140 4.11535 4.12418 4.16273 4.17476 4.19209 4.21048 4.23783 4.25882 4.41394 4.48991 4.50832 4.52852 4.56117 4.56841 4.59715 4.61941 4.66120 4.67778 4.68558 4.70428 4.82369 4.83169 4.88432 4.91098 4.91394 5.01382 5.07557 5.17648 5.19951 5.21781 5.30790 5.32191 5.46005 5.49426 5.53985 5.70801 5.86635 5.87048 5.87355 5.87614 5.89164 5.90125 5.90880 5.99782 6.16019 6.47148 6.51689 6.62161 7.63804 7.72523 7.74549 7.96435 8.14606 14.27245 14.29228 14.31451 14.34744 14.36682 14.41099 14.52822 14.70947 16.25169 16.25294 16.25377 16.25592 16.26234 16.26508 16.26733 16.29190 16.35791 23.61307 23.73201 23.81458 23.86091 23.86526 23.92133 23.93755 23.94442 23.95152 23.96324 23.97048 23.98189 24.00528 24.01475 24.02194 24.02869 24.08900 24.11516 24.12853 24.13680 24.18089 24.19010 35.61609 35.65949 35.74635 49.99471 50.01553 66.89522 69.97714 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 B F C C C C C C O O C H H C H H Cu C C C C C H C C C H H C H C C H H C H H N N H H H H N C H H H C H H H 0.700637 -0.192315 -0.568003 -0.313370 -0.327942 -0.607705 -0.157955 -0.173914 -0.411649 -0.147509 -0.254450 0.174908 0.167596 -0.301873 0.175396 0.172859 2.077391 -0.403185 0.279994 0.467551 -0.504281 -0.497984 0.184337 -0.332316 -0.444235 0.559538 0.178865 0.177132 -0.407646 0.171746 -0.511195 0.305479 0.171067 0.178997 -0.620586 0.214051 0.179149 -0.179986 -0.022845 0.149882 0.141414 0.145851 0.144537 -0.009713 -0.344416 0.155392 0.158824 0.163040 -0.336075 0.154697 0.161522 0.159298 -0.00000 -7.0722 5.0647 -5.6734 10.3853 -135.7771 -112.9077 -226.0930 -20.8163 -26.6806 15.0402 22.4822 45.3515 -67.8337 -20.8163 -26.6806 15.0402 -813.8216 -1326.1923 -2001.5331 -436.8596 -424.5930 -502.6714 -479.5223 -608.7792 -318.9299 -27.1357 -13731.4560 -13728.8930 -13670.7665 -1833.7602 -3391.8857 -3838.3273 -3875.1799 -4868.3627 -6100.7200 -4822.1450 -4966.0729 -4245.9050 -1330.4390 -1318.1576 -995.0665 GINC-G2NODEN13 G1FRANK 30-May-2021 0 Title Card Required 0 1 Version=ES64L-G16RevA.03 HF=-1488.9516777 RMSD=2.819e-09 Dipole=-2.7824237,1.9926211,-2.2320816 Quadrupole=16.7149315,33.7177645,-50.4326961,-15.4764116,-19.8363628,11.1820061 PG=C01[X(C22H22B1Cu1F1N3O2)] 0 2.887867 1.157264 4.27224 0 1.977295 1.500665 5.24535 0 3.54861 3.186054 3.508938 0 4.417434 2.97251 2.410833 0 4.129985 3.937036 4.561868 0 5.728496 3.447624 2.352305 0 5.435621 4.420812 4.542071 0 6.27578 4.197953 3.421327 0 2.450959 0.426894 3.150883 0 4.131353 0.703584 4.72504 0 3.485828 -0.508654 2.816274 0 3.693697 -0.470045 1.741492 0 3.149408 -1.52331 3.069364 0 4.696475 -0.076659 3.670183 0 5.398028 0.537466 3.091533 0 5.240616 -0.9276 4.093502 0 1.643368 3.305493 3.178932 0 -0.780564 5.107784 2.889388 0 0.890911 6.548429 3.561998 0 -1.733796 6.154297 2.807714 0 -1.17875 3.756529 2.566565 0 0.022214 7.656997 3.509028 0 1.930743 6.668772 3.856817 0 -1.291967 7.458011 3.131596 0 -3.081034 5.855908 2.410936 0 -2.517795 3.494881 2.184274 0 0.392608 8.644478 3.764511 0 -1.992152 8.287506 3.080504 0 -3.457263 4.579077 2.113951 0 -3.79559 6.672501 2.354675 0 -2.862405 2.156625 1.886998 0 -0.592663 1.52141 2.360978 0 -4.47816 4.356146 1.816633 0 -3.880976 1.920555 1.591409 0 -1.899547 1.169972 1.978176 0 0.197353 0.781755 2.447202 0 -2.131178 0.132923 1.759227 0 -0.239377 2.775284 2.644493 0 0.505545 5.314377 3.263577 0 4.061788 2.377829 1.569795 0 3.536668 4.134756 5.455082 0 5.804275 4.972541 5.400207 0 6.32795 3.224432 1.47624 0 7.572852 4.698929 3.372648 0 8.477273 4.202012 2.344552 0 8.636731 3.112979 2.407893 0 8.096874 4.431181 1.342768 0 9.444267 4.698104 2.449995 0 8.179743 5.196628 4.600103 0 8.246222 4.425945 5.385481 0 9.188643 5.551736 4.38021 0 7.613068 6.043395 5.003083