Gaussian 16 GINC-BRAOJOS PAULAPLA Optimization triforine_RR CONF1 gas EM64L-G16RevC.01 8-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 110 110 616 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C10H14Cl6N4O2)] C1[X(C10H14Cl6N4O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 420.8506 0 1 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;9;10;11;12;7;8;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0Cl0Cl0Cl0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1814,.8741,-1.6314;4.1228,1.807,1.0938;5.0138,-.8618,.5099;-5.2547,-.3994,-.5554;-3.9467,1.1543,1.4815;-3.667,1.8824,-1.2898;1.4231,-2.6119,1.133;-1.6131,-2.9895,-.8423;1.4761,.9471,.0149;-1.3319,.3697,-.2023;2.2464,-1.3092,-.5438;-2.684,-1.5257,.5323;-.4561,.1914,-1.3562;.7878,1.0636,-1.2549;-.6459,.27,1.0769;.5495,1.2088,1.097;2.4178,-.1094,.2308;-2.5523,-.3801,-.3286;3.8716,.4082,.0561;-3.7965,.527,-.1747;1.7614,-2.4632,-.0153;-2.1619,-2.7331,.2012;-1.0042,.494,-2.2521;-.176,-.8583,-1.4922;-1.3234,.5623,1.8798;-.3009,-.7489,1.2975;.5012,2.1128,-1.3726;1.4556,.8398,-2.0861;1.0667,1.1304,2.0542;.2056,2.2434,1.0079;2.362,-.4164,1.2778;-2.6188,-.7535,-1.3541;2.5091,-1.3064,-1.5161;-3.0343,-1.4001,1.4687;1.7056,-3.2653,-.767;-2.3069,-3.4744,1.0031; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2831329/Gau-34220.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2831329/" chk=/home/paulapla/almacen/ADAMA/censo_results/triforine_RR/gas/CONF1/opt-b3lyp #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 triforine_RR 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 27 28 29 30 31 32 33 34 35 36 35 35 35 35 35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 3 3 3 3 3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 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 -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 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 21 22 19 19 19 20 20 20 21 22 14 16 17 13 15 18 17 21 33 18 22 34 14 23 24 27 28 16 25 26 29 30 19 31 20 32 35 36 1.7778 1.7597 1.7674 1.769 1.7774 1.7599 1.2063 1.2065 1.449 1.4485 1.4317 1.4595 1.4549 1.4378 1.4383 1.3588 1.0072 1.4391 1.3565 1.0076 1.5226 1.093 1.095 1.094 1.0895 1.52 1.0904 1.0981 1.0908 1.0939 1.553 1.0925 1.5474 1.0934 1.1007 1.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 14 14 16 13 13 15 17 17 21 18 18 22 10 10 10 14 14 23 9 9 9 13 13 27 10 10 10 16 16 25 9 9 9 15 15 29 9 9 9 11 11 19 10 10 10 12 12 20 1 1 1 2 2 3 4 4 4 5 5 6 7 7 11 8 8 12 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 16 17 17 15 18 18 21 33 33 22 34 34 14 23 24 23 24 24 13 27 28 27 28 28 16 25 26 25 26 26 15 29 30 29 30 30 11 19 31 19 31 31 12 20 32 20 32 32 2 3 17 3 17 17 5 6 18 6 18 18 11 35 35 12 36 36 109.6514 120.2591 116.1943 113.815 112.092 116.2169 122.7873 119.1107 118.0939 121.8241 119.2482 118.136 111.5722 108.2622 111.6447 107.7951 110.3899 106.9669 113.5958 107.2053 111.1575 109.1597 109.4121 105.9916 109.8863 109.6368 112.8508 108.258 108.8666 107.2101 112.4337 109.8327 108.1227 109.8852 109.6229 106.7683 117.1282 110.658 108.5586 109.2084 106.002 104.4312 116.1171 111.594 108.1905 109.4834 106.4775 104.1567 109.0576 108.6243 110.9317 109.1185 109.409 109.6698 108.3994 109.1247 109.5365 108.9524 111.5633 109.2268 125.1026 123.0951 111.8019 125.1227 123.1216 111.7525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 16 16 16 17 17 17 14 14 14 17 17 17 14 14 14 16 16 16 15 15 15 18 18 18 13 13 13 18 18 18 13 13 13 15 15 15 21 21 21 33 33 33 17 17 33 33 22 22 22 34 34 34 18 18 34 34 10 10 10 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 9 9 9 11 11 11 31 31 31 10 10 10 12 12 12 32 32 32 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 18 18 17 17 17 17 17 17 21 21 21 21 18 18 18 18 18 18 22 22 22 22 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 13 27 28 13 27 28 15 29 30 15 29 30 11 19 31 11 19 31 14 23 24 14 23 24 16 25 26 16 25 26 12 20 32 12 20 32 9 19 31 9 19 31 7 35 7 35 10 20 32 10 20 32 8 36 8 36 9 27 28 9 27 28 9 27 28 9 29 30 9 29 30 9 29 30 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 -54.2605 66.4154 -178.1748 84.4146 -154.9096 -39.4997 57.8024 -179.5077 -63.3563 -82.73 39.9599 156.1113 -25.9483 100.0844 -145.8656 110.1802 -123.7871 -9.7371 -49.4659 -167.9248 74.5875 176.0833 57.6244 -59.8633 52.5343 171.4029 -69.1737 -174.9667 -56.0981 63.3254 108.5826 -125.008 -10.9955 -24.702 101.7074 -144.2802 -105.7994 127.4546 15.4635 75.2555 -51.4905 -163.4816 0.2294 -179.9991 179.1847 -1.0438 -84.4964 148.0423 36.0064 85.1202 -42.3412 -154.3771 -4.0407 176.6033 -173.7681 6.8758 50.2308 -69.3387 175.0877 168.9686 49.3991 -66.1744 -74.5266 165.904 50.3304 -57.0616 -179.7219 63.2343 -176.774 60.5656 -56.4781 66.9952 -55.6652 -172.7089 -66.5415 53.8177 173.469 63.8047 -175.8362 -56.1848 176.827 -62.8138 56.8375 172.3714 -67.6053 52.904 -57.6706 62.3527 -177.138 55.8781 175.9014 -63.5893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 638 A 616 A 1006 638 3061.3398383417 36 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= 616 RedAO= T EigKep= 2.21D-06 NBF= 616 NBsUse= 616 1.00D-06 EigRej= -1.00D+00 NBFU= 616 Berny optimization. local minimum Step number 16 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00475 0.00663 0.00748 0.00828 0.01182 0.01256 0.01292 0.01561 0.01609 0.01897 0.02132 0.02295 0.02544 0.02934 0.03145 0.04269 0.04285 0.04926 0.05019 0.05502 0.05726 0.05890 0.05928 0.06042 0.06253 0.06415 0.06955 0.07146 0.07336 0.08335 0.08396 0.08717 0.08876 0.08941 0.09015 0.09151 0.09266 0.09507 0.09657 0.09799 0.10207 0.12848 0.15343 0.15722 0.15896 0.15997 0.16018 0.16824 0.18841 0.19536 0.20073 0.20529 0.20778 0.21520 0.22002 0.22406 0.23315 0.24755 0.25073 0.25228 0.26265 0.26787 0.27174 0.27230 0.28054 0.28260 0.28580 0.28827 0.29236 0.29537 0.29742 0.29980 0.30992 0.31595 0.33465 0.33579 0.33911 0.34243 0.34366 0.34435 0.34465 0.34528 0.34598 0.34677 0.34780 0.34995 0.35304 0.36326 0.37665 0.38259 0.39298 0.40910 0.42140 0.44111 0.46424 0.46667 0.49608 0.52821 0.53929 1.01542 1.03027 -2.42201774e-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 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.42685 3.38683 3.40716 3.41120 3.42265 3.38737 2.29806 2.29896 2.76759 2.76594 2.72486 2.79011 2.77988 2.73863 2.74816 2.58081 1.90748 2.75103 2.57509 1.90823 2.89384 2.06722 2.06813 2.06891 2.05894 2.88780 2.06122 2.07382 2.06290 2.06883 2.96248 2.06101 2.94965 2.06300 2.08003 2.08305 1.91647 2.09416 2.02086 1.99206 1.94925 2.02165 2.13316 2.08156 2.06846 2.11255 2.08474 2.06898 1.94891 1.88197 1.93251 1.88782 1.92820 1.88202 1.98280 1.86446 1.92696 1.91078 1.90974 1.86497 1.91870 1.90203 1.95751 1.90238 1.89901 1.88324 1.95856 1.91182 1.88000 1.91921 1.91565 1.87641 2.03954 1.94582 1.89181 1.91053 1.84181 1.81810 2.01743 1.95682 1.88850 1.91671 1.85234 1.81781 1.90630 1.89858 1.94021 1.90211 1.90648 1.90978 1.89684 1.90201 1.91033 1.90607 1.94783 1.90028 2.17140 2.14626 1.96532 2.17211 2.14644 1.96463 -0.94867 1.16005 -3.10151 1.45764 -2.71682 -0.69520 1.01623 -3.13013 -1.09422 -1.42400 0.71282 2.74874 -0.50403 1.71123 -2.58075 1.86088 -2.20705 -0.21583 -0.84801 -2.91958 1.30847 3.10011 1.02854 -1.02659 0.90861 2.99254 -1.20659 -3.07393 -0.99000 1.09405 1.87712 -2.19123 -0.19636 -0.44335 1.77148 -2.51682 -1.80190 2.24880 0.30150 1.34103 -0.89146 -2.83876 -0.00263 3.11769 3.13764 -0.02523 -1.39625 2.65205 0.69707 1.54589 -0.68899 -2.64397 -0.07705 3.06768 -3.02095 0.12378 0.86447 -1.21802 3.02670 2.93256 0.85007 -1.18840 -1.29444 2.90625 0.86778 -0.99628 -3.12890 1.09349 -3.07999 1.07057 -0.99022 1.15366 -0.97897 -3.03976 -1.17410 0.93075 3.01170 1.10966 -3.06869 -0.98773 3.07250 -1.10584 0.97511 3.01811 -1.16464 0.94065 -0.99709 1.10335 -3.07455 0.98028 3.08072 -1.09718 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -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 -0.00001 0.00000 0.00001 -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 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0.00002 -0.00002 0.00000 -0.00004 0.00002 -0.00003 0.00008 0.00006 0.00002 0.00009 0.00008 0.00004 0.00007 -0.00017 0.00005 -0.00018 -0.00000 -0.00002 0.00002 -0.00002 -0.00004 -0.00000 -0.00000 -0.00001 0.00002 -0.00004 -0.00004 -0.00002 -0.00001 -0.00001 0.00001 -0.00004 -0.00004 -0.00002 -0.00005 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 -0.00004 -0.00004 -0.00003 0.00008 0.00007 0.00008 0.00007 0.00006 0.00007 0.00011 0.00010 0.00011 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00005 -0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00003 0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00004 0.00002 -0.00003 0.00001 0.00002 0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00003 0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00004 -0.00006 -0.00004 -0.00007 -0.00009 -0.00007 -0.00004 -0.00005 -0.00003 0.00007 0.00006 0.00008 0.00006 0.00006 0.00004 -0.00006 -0.00007 -0.00008 -0.00021 -0.00022 -0.00019 -0.00010 -0.00010 -0.00007 -0.00001 0.00001 -0.00002 -0.00008 -0.00007 -0.00009 -0.00002 -0.00006 0.00005 0.00001 0.00017 0.00016 0.00012 0.00030 0.00030 0.00026 0.00014 -0.00010 0.00001 -0.00024 0.00001 0.00001 0.00003 0.00000 -0.00000 0.00002 0.00003 0.00002 0.00004 -0.00005 -0.00004 -0.00004 -0.00003 -0.00002 -0.00002 -0.00005 -0.00005 -0.00005 -0.00003 -0.00003 -0.00002 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 0.00007 0.00006 0.00007 0.00004 0.00003 0.00004 0.00008 0.00007 0.00007 3.42683 3.38683 3.40714 3.41120 3.42264 3.38736 2.29806 2.29896 2.76759 2.76595 2.72488 2.79013 2.77990 2.73863 2.74817 2.58081 1.90748 2.75103 2.57507 1.90823 2.89383 2.06723 2.06813 2.06892 2.05895 2.88777 2.06123 2.07382 2.06290 2.06883 2.96245 2.06101 2.94965 2.06300 2.08003 2.08306 1.91646 2.09417 2.02085 1.99203 1.94920 2.02162 2.13318 2.08155 2.06846 2.11257 2.08474 2.06899 1.94889 1.88197 1.93249 1.88783 1.92822 1.88203 1.98282 1.86446 1.92696 1.91078 1.90974 1.86496 1.91869 1.90202 1.95750 1.90239 1.89904 1.88324 1.95857 1.91182 1.88000 1.91921 1.91566 1.87640 2.03954 1.94582 1.89180 1.91052 1.84181 1.81813 2.01739 1.95684 1.88847 1.91672 1.85236 1.81784 1.90631 1.89859 1.94020 1.90212 1.90647 1.90977 1.89685 1.90202 1.91032 1.90607 1.94783 1.90028 2.17140 2.14626 1.96531 2.17210 2.14645 1.96463 -0.94865 1.16008 -3.10150 1.45763 -2.71683 -0.69522 1.01622 -3.13014 -1.09424 -1.42398 0.71284 2.74874 -0.50407 1.71117 -2.58078 1.86081 -2.20714 -0.21590 -0.84805 -2.91963 1.30843 3.10018 1.02860 -1.02652 0.90868 2.99260 -1.20655 -3.07399 -0.99007 1.09396 1.87691 -2.19145 -0.19654 -0.44345 1.77138 -2.51690 -1.80191 2.24881 0.30148 1.34094 -0.89152 -2.83885 -0.00266 3.11763 3.13769 -0.02521 -1.39608 2.65222 0.69719 1.54620 -0.68869 -2.64371 -0.07691 3.06758 -3.02095 0.12354 0.86449 -1.21801 3.02672 2.93257 0.85007 -1.18838 -1.29441 2.90627 0.86782 -0.99632 -3.12894 1.09346 -3.08002 1.07054 -0.99024 1.15360 -0.97902 -3.03980 -1.17413 0.93071 3.01167 1.10961 -3.06873 -0.98777 3.07247 -1.10587 0.97509 3.01818 -1.16458 0.94072 -0.99704 1.10338 -3.07451 0.98036 3.08079 -1.09710 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.001067 0.000197 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.127735e-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 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 21 22 19 19 19 20 20 20 21 22 14 16 17 13 15 18 17 21 33 18 22 34 14 23 24 27 28 16 25 26 29 30 19 31 20 32 35 36 1.8134 1.7922 1.803 1.8051 1.8112 1.7925 1.2161 1.2166 1.4645 1.4637 1.4419 1.4765 1.471 1.4492 1.4543 1.3657 1.0094 1.4558 1.3627 1.0098 1.5314 1.0939 1.0944 1.0948 1.0895 1.5282 1.0908 1.0974 1.0916 1.0948 1.5677 1.0906 1.5609 1.0917 1.1007 1.1023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 14 14 16 13 13 15 17 17 21 18 18 22 10 10 10 14 14 23 9 9 9 13 13 27 10 10 10 16 16 25 9 9 9 15 15 29 9 9 9 11 11 19 10 10 10 12 12 20 1 1 1 2 2 3 4 4 4 5 5 6 7 7 11 8 8 12 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 16 17 17 15 18 18 21 33 33 22 34 34 14 23 24 23 24 24 13 27 28 27 28 28 16 25 26 25 26 26 15 29 30 29 30 30 11 19 31 19 31 31 12 20 32 20 32 32 2 3 17 3 17 17 5 6 18 6 18 18 11 35 35 12 36 36 109.8055 119.9867 115.7866 114.1367 111.6839 115.8318 122.2211 119.2646 118.5143 121.0404 119.4468 118.5436 111.6641 107.8291 110.7248 108.1639 110.4775 107.832 113.6063 106.8258 110.4067 109.4795 109.4198 106.855 109.9336 108.9782 112.1572 108.9981 108.805 107.9015 112.2174 109.5393 107.7162 109.9629 109.7589 107.5105 116.857 111.4874 108.3929 109.4654 105.528 104.1697 115.59 112.1174 108.2031 109.8196 106.1315 104.153 109.2232 108.7809 111.1659 108.9826 109.233 109.4223 108.6811 108.977 109.4537 109.2098 111.6026 108.8781 124.4122 122.9718 112.6043 124.4525 122.982 112.5652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 16 16 16 17 17 17 14 14 14 17 17 17 14 14 14 16 16 16 15 15 15 18 18 18 13 13 13 18 18 18 13 13 13 15 15 15 21 21 21 33 33 33 17 17 33 33 22 22 22 34 34 34 18 18 34 34 10 10 10 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 9 9 9 11 11 11 31 31 31 10 10 10 12 12 12 32 32 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 18 18 17 17 17 17 17 17 21 21 21 21 18 18 18 18 18 18 22 22 22 22 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 13 27 28 13 27 28 15 29 30 15 29 30 11 19 31 11 19 31 14 23 24 14 23 24 16 25 26 16 25 26 12 20 32 12 20 32 9 19 31 9 19 31 7 35 7 35 10 20 32 10 20 32 8 36 8 36 9 27 28 9 27 28 9 27 28 9 29 30 9 29 30 9 29 30 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 -54.3549 66.4661 -177.7035 83.5164 -155.6626 -39.8322 58.2256 -179.3435 -62.694 -81.5892 40.8417 157.4913 -28.8788 98.0462 -147.8658 106.6207 -126.4544 -12.3664 -48.5874 -167.2798 74.9697 177.6235 58.9311 -58.8195 52.0598 171.4601 -69.1328 -176.1232 -56.7229 62.6842 107.551 -125.5484 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0620420289 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 0 420.8506 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C10H14Cl6N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.8506 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0.3758989 0.0914545 0.0845924 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= 622 622 622 622 622 MxSgAt= 36 MxSgA2= 36. 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= 616 RedAO= T EigKep= 2.51D-06 NBF= 616 NBsUse= 616 1.00D-06 EigRej= -1.00D+00 NBFU= 616 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= 622 622 622 622 622 MxSgAt= 36 MxSgA2= 36. 1 2.60175559e-01 -3.47829696e-01 -7.34257305e-02 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 17 17 17 17 17 17 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002273572 0.004592153 -0.016255994 0.001672912 0.013126931 0.010623590 0.010549585 -0.012725798 0.005302260 -0.013654521 -0.009588661 -0.004506419 -0.000533310 0.005988552 0.015906144 0.001799766 0.012346723 -0.011391122 -0.004665191 -0.000258342 0.013105078 0.006784496 -0.001577154 -0.012343227 0.001205224 0.003010284 -0.000297859 0.000494660 0.002122390 0.000378007 -0.001469236 -0.001225995 -0.005294192 -0.000716539 -0.001159952 0.004760236 0.001329147 -0.001875469 -0.008291094 -0.000011780 0.003101592 -0.008497109 0.000604774 -0.001268543 0.008693324 -0.000832595 0.003961347 0.007708096 0.001126853 0.000326036 0.006752370 -0.002454025 -0.000025561 -0.006816304 -0.002812140 -0.001529329 0.000271547 0.002497024 -0.002091699 -0.000108029 0.002062319 -0.004648381 -0.009830887 -0.003924850 -0.003862004 0.009942979 -0.000944562 0.000371354 -0.000527833 0.000090198 -0.001760966 0.001518205 -0.001061267 -0.000130461 -0.000168627 0.000624532 -0.001916021 -0.001385335 -0.000464309 0.001205442 0.000399351 0.000768193 -0.000751077 0.000313201 0.000692683 -0.000421757 0.000595904 -0.000565451 0.000955308 -0.000661797 -0.000164696 -0.000519659 -0.001011687 0.000299411 -0.000570368 0.001010986 0.000528300 0.000000359 -0.001855993 -0.000741008 0.000159711 0.001694926 -0.000833287 -0.001643680 -0.000597077 0.000445117 -0.001717304 0.000864380 0.016255994 0.005215521 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -3520.53500057100 -3520.53500108271 -0.000000511705 -3520.53500107763 0.000000005082 -3520.53500109216 -0.000000014536 -3520.53500109285 -0.000000000683 -3520.53500109314 -0.000000000296 -3520.53500109296 0.000000000180 -3520.53500109314 -0.000000000176 -3520.53500109303 0.000000000108 -3520.53500109 9 3.511060387933e+03 -1.441689904142e+04 4.343674858538e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679670680 LenY= 3679262998 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) PT158445.300S Mon Nov 8 14:06:44 2021 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 Cl Cl Cl Cl Cl Cl O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.406479 -0.289634 -0.103363 -0.131524 -0.350211 -0.330448 -0.291078 -0.290373 0.270360 0.397687 -0.282388 -0.196898 -0.344187 -0.276159 -0.160356 -0.456942 -0.958289 -1.278185 1.170374 1.387080 0.080494 0.202867 0.172081 0.189039 0.168906 0.186789 0.168431 0.157848 0.166236 0.160781 0.204165 0.227228 0.309538 0.294961 0.122163 0.109485 -0.00000 -101.58537 -101.58218 -101.58009 -101.57990 -101.57615 -101.57613 -19.11812 -19.11544 -14.37000 -14.36774 -14.33325 -14.33271 -10.37587 -10.37137 -10.29509 -10.29126 -10.28781 -10.28731 -10.21575 -10.21404 -10.20809 -10.20639 -9.50017 -9.49696 -9.49481 -9.49467 -9.49090 -9.49089 -7.26519 -7.26194 -7.26004 -7.26002 -7.25622 -7.25612 -7.25469 -7.25439 -7.25152 -7.25120 -7.24916 -7.24904 -7.24900 -7.24868 -7.24530 -7.24524 -7.24508 -7.24492 -1.06899 -1.06542 -1.00023 -0.99135 -0.94863 -0.94058 -0.93504 -0.91325 -0.85473 -0.85130 -0.85009 -0.84631 -0.78705 -0.78344 -0.75146 -0.68293 -0.67272 -0.64282 -0.64040 -0.62951 -0.61567 -0.59823 -0.57357 -0.55529 -0.53657 -0.52359 -0.51646 -0.50662 -0.49984 -0.49477 -0.48199 -0.47772 -0.47411 -0.47189 -0.46510 -0.45276 -0.44712 -0.43934 -0.42753 -0.42268 -0.42092 -0.41449 -0.40067 -0.38494 -0.37499 -0.37204 -0.36803 -0.36535 -0.36457 -0.36301 -0.34550 -0.34192 -0.33662 -0.33493 -0.33447 -0.33146 -0.32137 -0.31767 -0.30126 -0.29696 -0.28745 -0.28514 -0.25103 -0.23539 -0.05922 -0.05595 -0.02652 -0.02258 -0.01983 -0.01865 -0.01235 -0.00744 -0.00469 0.00124 0.00645 0.01113 0.02314 0.02523 0.02802 0.03198 0.04084 0.04983 0.05202 0.05416 0.05544 0.05798 0.06344 0.07124 0.07265 0.07486 0.07794 0.08086 0.08506 0.08789 0.08919 0.09344 0.09664 0.09929 0.10318 0.10437 0.10817 0.10926 0.11483 0.11588 0.11734 0.12049 0.12510 0.12647 0.13091 0.13269 0.13470 0.13938 0.14161 0.14389 0.14551 0.15201 0.15301 0.15670 0.16025 0.16185 0.16296 0.16844 0.17120 0.17319 0.17546 0.18012 0.18118 0.18484 0.18681 0.18986 0.19604 0.19783 0.20257 0.20383 0.20797 0.21099 0.21554 0.22142 0.22382 0.22537 0.23225 0.23366 0.23565 0.23658 0.24219 0.24773 0.24806 0.25078 0.25413 0.25927 0.26575 0.26675 0.26927 0.27476 0.27686 0.27877 0.28084 0.28325 0.28644 0.29000 0.29200 0.30021 0.30204 0.30444 0.30852 0.31043 0.31465 0.31788 0.32125 0.32606 0.33681 0.33770 0.34158 0.34661 0.34897 0.35506 0.35890 0.36721 0.36959 0.37804 0.38625 0.38837 0.39316 0.39932 0.40379 0.40481 0.41354 0.41507 0.41562 0.42594 0.43073 0.44107 0.44517 0.45236 0.45538 0.45910 0.46571 0.47035 0.47353 0.47942 0.48152 0.48420 0.48855 0.49547 0.49615 0.50052 0.50408 0.50482 0.51346 0.51702 0.52641 0.53113 0.53834 0.54532 0.55342 0.55692 0.56106 0.56682 0.57877 0.58244 0.58677 0.59525 0.60062 0.61277 0.62019 0.62749 0.63307 0.63850 0.64781 0.65694 0.66458 0.66660 0.67186 0.67435 0.68149 0.69172 0.69630 0.70847 0.71853 0.72746 0.73036 0.73282 0.73916 0.75053 0.75452 0.75825 0.76553 0.77029 0.78510 0.79275 0.80263 0.81263 0.82269 0.82443 0.83380 0.83787 0.84828 0.85016 0.85728 0.86040 0.86077 0.86469 0.87147 0.87694 0.87957 0.88105 0.88770 0.88896 0.89842 0.90424 0.91075 0.91864 0.91975 0.92867 0.93374 0.93663 0.94726 0.95619 0.95746 0.96090 0.97054 0.97426 0.99583 1.00059 1.00375 1.00806 1.02094 1.03012 1.04611 1.05020 1.06074 1.07084 1.07537 1.08169 1.08603 1.11265 1.12241 1.12952 1.13704 1.14691 1.15017 1.15867 1.16612 1.17350 1.17614 1.19071 1.19849 1.21029 1.21733 1.21945 1.23711 1.24249 1.25748 1.26567 1.27048 1.28035 1.29031 1.30362 1.31144 1.32517 1.33154 1.34053 1.35322 1.35622 1.36533 1.37215 1.38455 1.39524 1.43343 1.43591 1.44105 1.47679 1.48433 1.49076 1.49898 1.51717 1.52784 1.54989 1.55599 1.57540 1.58834 1.60022 1.61104 1.62146 1.63293 1.63755 1.64914 1.65579 1.66396 1.67242 1.67777 1.68567 1.68899 1.70781 1.71908 1.72159 1.73737 1.74265 1.75160 1.75510 1.76084 1.77239 1.77829 1.78010 1.79226 1.80224 1.80567 1.81208 1.81634 1.82781 1.83484 1.84175 1.84720 1.85818 1.86148 1.87455 1.88393 1.90988 1.91462 1.94421 1.96720 1.97482 1.98956 2.00386 2.01653 2.02354 2.02748 2.05953 2.09010 2.09352 2.11933 2.14562 2.14794 2.15996 2.19215 2.20044 2.21734 2.23132 2.24875 2.25481 2.26025 2.26539 2.28078 2.28629 2.28909 2.29584 2.29804 2.31901 2.32208 2.34545 2.35257 2.35993 2.36602 2.37540 2.39044 2.39398 2.40716 2.41526 2.43400 2.44683 2.45553 2.46778 2.47383 2.48361 2.49796 2.51720 2.52953 2.53203 2.54888 2.55818 2.56237 2.56483 2.57496 2.58038 2.58351 2.60593 2.60887 2.62443 2.64355 2.66128 2.68467 2.68680 2.69454 2.70213 2.73350 2.74903 2.76140 2.78138 2.78631 2.80637 2.82057 2.84249 2.85904 2.86936 2.87222 2.88841 2.90719 2.92167 2.92858 2.93453 2.93745 2.95787 2.96640 2.99639 3.01319 3.02084 3.02921 3.03801 3.05020 3.07753 3.08531 3.08920 3.10022 3.13077 3.14838 3.17425 3.18886 3.20770 3.30571 3.32936 3.35622 3.36548 3.39157 3.40836 3.53001 3.54541 3.55457 3.57731 3.59060 3.60642 3.66592 3.68708 3.70385 3.71051 3.75652 3.77183 3.78920 3.81085 3.82922 3.83794 3.86910 3.88823 3.95360 3.97248 3.98836 4.03631 4.15048 4.16915 4.25554 4.30839 4.71288 4.74102 4.84553 4.86257 4.87467 4.89472 4.98948 5.02068 5.09980 5.14522 5.21906 5.22777 5.78735 5.80168 9.75924 9.76528 9.79544 9.80055 9.84433 9.85610 23.43138 23.44416 23.76185 23.78023 23.87369 23.89984 23.91366 23.93087 23.94588 23.95759 25.87341 25.87608 25.91183 25.91635 25.94354 25.95313 26.02022 26.05744 26.06684 26.07482 26.15487 26.16893 26.51611 26.52845 26.56483 26.58023 26.81204 26.82440 35.54283 35.57925 35.59079 35.60315 49.99631 50.01508 215.75317 215.75980 215.79550 215.80217 215.86863 215.88320 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl Cl Cl Cl Cl O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.378918 -0.268629 -0.123682 -0.141696 -0.321792 -0.305728 -0.281198 -0.288266 0.280630 0.374420 -0.278258 -0.207578 -0.308590 -0.302986 -0.163422 -0.448934 -0.975838 -1.198425 1.114614 1.265841 0.064768 0.210652 0.172186 0.191907 0.170560 0.188986 0.168223 0.161128 0.166524 0.161849 0.207425 0.229542 0.311609 0.298586 0.136653 0.117839 -0.00000 3.48881173e-01 -1.89767835e-01 -9.82256182e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8868 -0.4823 -0.2497 1.0399 -186.1006 -178.7194 -167.0775 2.7697 8.6987 0.4123 -8.8014 -1.4203 10.2217 2.7697 8.6987 0.4123 20.3979 -11.8183 -0.1916 5.8371 41.2649 3.2128 0.1122 -13.2143 2.0765 25.6261 -12194.1746 -2303.2811 -1208.3875 38.3719 0.7917 7.3137 16.7240 49.0495 -3.0488 -2302.1528 -2131.8968 -600.8539 7.5968 52.6913 6.4478 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -3520.5350011 3.807E-9 7.324E-6 -6.3284448,-1.0570022,7.3854469,1.5590018,-6.8235449,0.396249 C01 [X(C10H14Cl6N4O2)] -0.3467738 0.1822384 -0.117963 0.000000371 -0.000002142 0.000002237 -0.000001981 0.000000101 -0.000003949 -0.000004445 0.000004348 -0.000000717 -0.000001923 -0.000005275 -0.000000656 0.000001729 0.000000458 -0.000003723 -0.000001441 -0.000003997 0.000000229 -0.000005590 -0.000000818 0.000018977 0.000017802 0.000004957 -0.000005519 -0.000006997 0.000013475 0.000002363 0.000001904 0.000006836 0.000004086 0.000000908 -0.000007912 0.000000085 0.000022907 0.000000882 -0.000004011 0.000001928 -0.000000269 -0.000004361 -0.000004726 -0.000007286 0.000013665 0.000014890 0.000001856 0.000005380 -0.000007003 -0.000009125 -0.000018220 0.000008504 -0.000001983 0.000011649 0.000000884 -0.000016556 -0.000005545 0.000002085 -0.000000703 -0.000004850 -0.000005197 0.000012336 0.000003800 0.000007775 0.000002444 -0.000015129 -0.000036055 0.000002670 -0.000003065 -0.000002473 -0.000002154 -0.000002618 -0.000001027 -0.000010311 0.000001296 -0.000005233 0.000004022 0.000001638 -0.000003638 0.000000349 -0.000001572 -0.000000364 0.000001564 -0.000004447 0.000001102 -0.000001740 -0.000004748 -0.000000961 0.000001641 0.000002620 0.000000957 0.000005849 -0.000001998 -0.000002677 0.000004472 -0.000000760 0.000005321 0.000001254 0.000000627 -0.000000021 -0.000001470 -0.000001760 -0.000004415 0.000001320 0.000004123 -0.000000466 -0.000001720 0.000001754 0.000007567 0.000002627 0.000013117 420.8506 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;9;10;11;12;7;8;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0Cl0Cl0Cl0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2062,.7697,-1.7188;4.2235,1.7895,1.0381;5.0162,-.9766,.5036;-5.2934,-.5015,-.559;-3.9929,1.1144,1.5221;-3.7527,1.8746,-1.3053;1.2928,-2.518,1.2307;-1.391,-2.8904,-.8719;1.4885,.975,.0261;-1.3394,.3977,-.2065;2.1744,-1.3332,-.5129;-2.6403,-1.5634,.5033;-.4547,.2418,-1.3783;.7999,1.1118,-1.2592;-.6488,.2864,1.0876;.5514,1.2318,1.1207;2.4153,-.1097,.2353;-2.5527,-.3828,-.344;3.8978,.3519,.0187;-3.8354,.4895,-.1705;1.6249,-2.4428,.0633;-2.0025,-2.7194,.1658;-1.0109,.5648,-2.2632;-.1805,-.8082,-1.5195;-1.3409,.5632,1.8839;-.2998,-.7353,1.284;.5238,2.1664,-1.3601;1.4787,.8829,-2.0801;1.0717,1.1402,2.076;.2091,2.2677,1.0301;2.3763,-.3977,1.2865;-2.6118,-.7428,-1.3729;2.4206,-1.37,-1.4911;-3.0309,-1.4809,1.4308;1.4912,-3.2687,-.652;-2.1008,-3.4982,.9397; Gaussian 16 GINC-BRAOJOS PAULAPLA Optimization triforine_RR CONF1 gas EM64L-G16RevC.01 102 C1[X(C10H14Cl6N4O2)] 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 0 0 0 0 0 0 0 0 0 0 420.8506 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;9;10;11;12;7;8;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0Cl0Cl0Cl0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2062,.7697,-1.7188;4.2235,1.7895,1.0381;5.0162,-.9766,.5036;-5.2934,-.5015,-.559;-3.9929,1.1144,1.5221;-3.7527,1.8746,-1.3053;1.2928,-2.518,1.2307;-1.391,-2.8904,-.8719;1.4885,.975,.0261;-1.3394,.3977,-.2065;2.1744,-1.3332,-.5129;-2.6403,-1.5634,.5033;-.4547,.2418,-1.3783;.7999,1.1118,-1.2591;-.6488,.2864,1.0876;.5514,1.2318,1.1207;2.4153,-.1097,.2353;-2.5527,-.3828,-.344;3.8978,.3519,.0187;-3.8354,.4895,-.1705;1.6249,-2.4428,.0633;-2.0025,-2.7194,.1658;-1.0109,.5648,-2.2632;-.1805,-.8082,-1.5195;-1.3409,.5632,1.8839;-.2998,-.7353,1.284;.5238,2.1664,-1.3601;1.4787,.8829,-2.0801;1.0717,1.1402,2.076;.2091,2.2677,1.0301;2.3763,-.3977,1.2865;-2.6118,-.7428,-1.3729;2.4206,-1.37,-1.4911;-3.0309,-1.4809,1.4308;1.4912,-3.2687,-.652;-2.1008,-3.4982,.9397; Optimization triforine_RR 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 27 28 29 30 31 32 33 34 35 36 35 35 35 35 35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 3 3 3 3 3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/triforine_RR/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 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 21 22 19 19 19 20 20 20 21 22 14 16 17 13 15 18 17 21 33 18 22 34 14 23 24 27 28 16 25 26 29 30 19 31 20 32 35 36 1.8134 1.7922 1.803 1.8051 1.8112 1.7925 1.2161 1.2166 1.4645 1.4637 1.4419 1.4765 1.471 1.4492 1.4543 1.3657 1.0094 1.4558 1.3627 1.0098 1.5314 1.0939 1.0944 1.0948 1.0895 1.5282 1.0908 1.0974 1.0916 1.0948 1.5677 1.0906 1.5609 1.0917 1.1007 1.1023 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 14 14 16 13 13 15 17 17 21 18 18 22 10 10 10 14 14 23 9 9 9 13 13 27 10 10 10 16 16 25 9 9 9 15 15 29 9 9 9 11 11 19 10 10 10 12 12 20 1 1 1 2 2 3 4 4 4 5 5 6 7 7 11 8 8 12 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 16 17 17 15 18 18 21 33 33 22 34 34 14 23 24 23 24 24 13 27 28 27 28 28 16 25 26 25 26 26 15 29 30 29 30 30 11 19 31 19 31 31 12 20 32 20 32 32 2 3 17 3 17 17 5 6 18 6 18 18 11 35 35 12 36 36 109.8055 119.9867 115.7866 114.1367 111.6839 115.8318 122.2211 119.2646 118.5143 121.0404 119.4468 118.5436 111.6641 107.8291 110.7248 108.1639 110.4775 107.832 113.6063 106.8258 110.4067 109.4795 109.4198 106.855 109.9336 108.9782 112.1572 108.9981 108.805 107.9015 112.2174 109.5393 107.7162 109.9629 109.7589 107.5105 116.857 111.4874 108.3929 109.4654 105.528 104.1697 115.59 112.1174 108.2031 109.8196 106.1315 104.153 109.2232 108.7809 111.1659 108.9826 109.233 109.4223 108.6811 108.977 109.4537 109.2098 111.6026 108.8781 124.4122 122.9718 112.6043 124.4525 122.982 112.5652 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 16 16 16 17 17 17 14 14 14 17 17 17 14 14 14 16 16 16 15 15 15 18 18 18 13 13 13 18 18 18 13 13 13 15 15 15 21 21 21 33 33 33 17 17 33 33 22 22 22 34 34 34 18 18 34 34 10 10 10 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 9 9 9 11 11 11 31 31 31 10 10 10 12 12 12 32 32 32 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 18 18 17 17 17 17 17 17 21 21 21 21 18 18 18 18 18 18 22 22 22 22 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 13 27 28 13 27 28 15 29 30 15 29 30 11 19 31 11 19 31 14 23 24 14 23 24 16 25 26 16 25 26 12 20 32 12 20 32 9 19 31 9 19 31 7 35 7 35 10 20 32 10 20 32 8 36 8 36 9 27 28 9 27 28 9 27 28 9 29 30 9 29 30 9 29 30 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 -54.3549 66.4661 -177.7035 83.5164 -155.6626 -39.8322 58.2256 -179.3435 -62.694 -81.5892 40.8417 157.4913 -28.8788 98.0462 -147.8658 106.6207 -126.4544 -12.3664 -48.5874 -167.2798 74.9697 177.6235 58.9311 -58.8195 52.0598 171.4601 -69.1328 -176.1232 -56.7229 62.6842 107.551 -125.5484 -11.2504 -25.402 101.4986 -144.2034 -103.2412 128.8469 17.2747 76.8352 -51.0767 -162.6489 -0.1508 178.6305 179.7733 -1.4453 -79.9993 151.9514 39.9394 88.5731 -39.4763 -151.4883 -4.4148 175.7651 -173.0878 7.092 49.5307 -69.7873 173.4171 168.0236 48.7055 -68.0901 -74.1662 166.5158 49.7202 -57.0824 -179.2729 62.6526 -176.4705 61.339 -56.7355 66.0997 -56.0908 -174.1653 -67.2709 53.3278 172.5575 63.5786 -175.8227 -56.593 176.0413 -63.36 55.8697 172.9251 -66.729 53.8954 -57.1288 63.2171 -176.1585 56.1662 176.5121 -62.8635 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00235 0.00356 0.00381 0.00438 0.00504 0.00688 0.00728 0.00833 0.01035 0.01280 0.01404 0.01753 0.01898 0.02035 0.02353 0.02688 0.03896 0.04366 0.04517 0.04586 0.05104 0.05656 0.05713 0.05806 0.05883 0.05906 0.06343 0.06558 0.06896 0.07397 0.07574 0.07928 0.08009 0.08062 0.08214 0.08296 0.08663 0.08769 0.08886 0.09331 0.09394 0.10004 0.12060 0.12098 0.12312 0.14207 0.14283 0.15899 0.16281 0.16374 0.16642 0.16792 0.17230 0.17342 0.18470 0.18590 0.19777 0.20311 0.20947 0.21402 0.22391 0.22826 0.23971 0.24661 0.25093 0.25675 0.26840 0.27455 0.28059 0.28419 0.28877 0.29232 0.29536 0.29925 0.30231 0.30981 0.31057 0.31830 0.32375 0.32593 0.32727 0.32834 0.32944 0.33169 0.33849 0.33959 0.34151 0.34424 0.34704 0.35179 0.35446 0.38358 0.40459 0.42134 0.43607 0.43843 0.44447 0.45988 0.46542 0.46730 0.82243 0.82612 Angle between quadratic step and forces= 70.26 degrees. 1 2 0.00028115 0.00000004 0.00000002 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.42685 3.38683 3.40716 3.41120 3.42265 3.38737 2.29806 2.29896 2.76759 2.76594 2.72486 2.79011 2.77988 2.73863 2.74816 2.58081 1.90748 2.75103 2.57509 1.90823 2.89384 2.06722 2.06813 2.06891 2.05894 2.88780 2.06122 2.07382 2.06290 2.06883 2.96248 2.06101 2.94965 2.06300 2.08003 2.08305 1.91647 2.09416 2.02086 1.99206 1.94925 2.02165 2.13316 2.08156 2.06846 2.11255 2.08474 2.06898 1.94891 1.88197 1.93251 1.88782 1.92820 1.88202 1.98280 1.86446 1.92696 1.91078 1.90974 1.86497 1.91870 1.90203 1.95751 1.90238 1.89901 1.88324 1.95856 1.91182 1.88000 1.91921 1.91565 1.87641 2.03954 1.94582 1.89181 1.91053 1.84181 1.81810 2.01743 1.95682 1.88850 1.91671 1.85234 1.81781 1.90630 1.89858 1.94021 1.90211 1.90648 1.90978 1.89684 1.90201 1.91033 1.90607 1.94783 1.90028 2.17140 2.14626 1.96532 2.17211 2.14644 1.96463 -0.94867 1.16005 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-0.00008 -0.00005 0.00001 0.00000 0.00002 0.00018 0.00018 0.00020 -0.00001 -0.00001 -0.00003 -0.00021 -0.00021 -0.00024 -0.00034 -0.00034 -0.00035 -0.00017 -0.00017 -0.00018 0.00000 0.00004 0.00000 -0.00011 -0.00007 -0.00012 -0.00002 -0.00004 0.00010 0.00008 -0.00014 -0.00014 -0.00018 0.00044 0.00044 0.00040 0.00034 0.00004 -0.00024 -0.00053 0.00001 -0.00001 0.00003 -0.00000 -0.00003 0.00002 0.00002 -0.00000 0.00004 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00003 -0.00003 -0.00004 -0.00000 -0.00005 -0.00005 -0.00005 -0.00007 -0.00007 -0.00007 -0.00004 -0.00004 -0.00004 0.00003 0.00000 0.00004 0.00002 -0.00001 0.00003 0.00007 0.00005 0.00008 -0.00001 -0.00001 -0.00003 0.00005 -0.00003 -0.00005 0.00003 0.00003 -0.00002 -0.00003 0.00004 0.00004 0.00003 0.00002 0.00003 -0.00001 0.00001 -0.00002 -0.00005 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00004 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00004 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00003 -0.00009 -0.00003 0.00003 -0.00002 -0.00002 0.00006 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00003 -0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00000 -0.00002 -0.00003 0.00001 0.00003 0.00001 0.00003 0.00001 -0.00001 -0.00003 0.00003 -0.00003 0.00001 -0.00001 -0.00002 -0.00003 0.00002 0.00004 -0.00002 0.00002 -0.00005 -0.00001 0.00005 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00005 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00000 -0.00005 -0.00002 -0.00005 0.00000 -0.00001 -0.00005 0.00005 0.00004 0.00001 0.00003 -0.00002 0.00001 -0.00003 -0.00008 -0.00005 0.00001 0.00000 0.00002 0.00018 0.00018 0.00020 -0.00001 -0.00001 -0.00003 -0.00021 -0.00021 -0.00024 -0.00034 -0.00034 -0.00035 -0.00017 -0.00017 -0.00018 0.00000 0.00004 0.00000 -0.00011 -0.00007 -0.00012 -0.00002 -0.00004 0.00010 0.00008 -0.00014 -0.00014 -0.00018 0.00044 0.00044 0.00040 0.00034 0.00004 -0.00024 -0.00053 0.00001 -0.00001 0.00003 -0.00000 -0.00003 0.00002 0.00002 -0.00000 0.00004 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00003 -0.00003 -0.00004 -0.00000 -0.00005 -0.00005 -0.00005 -0.00007 -0.00007 -0.00007 -0.00004 -0.00004 -0.00004 0.00003 0.00000 0.00004 0.00002 -0.00001 0.00003 0.00007 0.00005 0.00008 3.42683 3.38682 3.40713 3.41125 3.42262 3.38732 2.29808 2.29898 2.76757 2.76592 2.72489 2.79014 2.77991 2.73864 2.74819 2.58079 1.90749 2.75101 2.57504 1.90824 2.89382 2.06723 2.06814 2.06893 2.05896 2.88776 2.06124 2.07382 2.06291 2.06884 2.96247 2.06100 2.94970 2.06299 2.08003 2.08306 1.91644 2.09415 2.02085 1.99204 1.94916 2.02161 2.13319 2.08154 2.06845 2.11261 2.08476 2.06900 1.94890 1.88196 1.93250 1.88783 1.92822 1.88202 1.98283 1.86447 1.92697 1.91078 1.90972 1.86494 1.91870 1.90201 1.95749 1.90239 1.89904 1.88324 1.95859 1.91183 1.87999 1.91918 1.91568 1.87638 2.03955 1.94581 1.89179 1.91050 1.84183 1.81814 2.01740 1.95684 1.88845 1.91671 1.85239 1.81782 1.90630 1.89858 1.94022 1.90212 1.90647 1.90976 1.89684 1.90202 1.91028 1.90608 1.94785 1.90030 2.17141 2.14626 1.96532 2.17211 2.14645 1.96462 -0.94867 1.16008 -3.10152 1.45759 -2.71685 -0.69526 1.01623 -3.13014 -1.09426 -1.42395 0.71287 2.74875 -0.50400 1.71121 -2.58074 1.86085 -2.20713 -0.21589 -0.84800 -2.91958 1.30849 3.10029 1.02872 -1.02640 0.90861 2.99254 -1.20663 -3.07414 -0.99022 1.09381 1.87678 -2.19158 -0.19671 -0.44352 1.77131 -2.51700 -1.80190 2.24884 0.30150 1.34091 -0.89153 -2.83887 -0.00265 3.11765 3.13773 -0.02515 -1.39639 2.65191 0.69689 1.54634 -0.68855 -2.64357 -0.07672 3.06772 -3.02119 0.12325 0.86449 -1.21803 3.02673 2.93256 0.85005 -1.18838 -1.29442 2.90624 0.86782 -0.99630 -3.12893 1.09350 -3.07999 1.07056 -0.99019 1.15363 -0.97901 -3.03976 -1.17415 0.93070 3.01165 1.10958 -3.06876 -0.98780 3.07246 -1.10588 0.97507 3.01814 -1.16464 0.94069 -0.99707 1.10333 -3.07452 0.98036 3.08076 -1.09709 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.000913 0.000281 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.404793e-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 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 21 22 19 19 19 20 20 20 21 22 14 16 17 13 15 18 17 21 33 18 22 34 14 23 24 27 28 16 25 26 29 30 19 31 20 32 35 36 1.8134 1.7922 1.803 1.8051 1.8112 1.7925 1.2161 1.2166 1.4645 1.4637 1.4419 1.4765 1.471 1.4492 1.4543 1.3657 1.0094 1.4558 1.3627 1.0098 1.5314 1.0939 1.0944 1.0948 1.0895 1.5282 1.0908 1.0974 1.0916 1.0948 1.5677 1.0906 1.5609 1.0917 1.1007 1.1023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 14 14 16 13 13 15 17 17 21 18 18 22 10 10 10 14 14 23 9 9 9 13 13 27 10 10 10 16 16 25 9 9 9 15 15 29 9 9 9 11 11 19 10 10 10 12 12 20 1 1 1 2 2 3 4 4 4 5 5 6 7 7 11 8 8 12 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 16 17 17 15 18 18 21 33 33 22 34 34 14 23 24 23 24 24 13 27 28 27 28 28 16 25 26 25 26 26 15 29 30 29 30 30 11 19 31 19 31 31 12 20 32 20 32 32 2 3 17 3 17 17 5 6 18 6 18 18 11 35 35 12 36 36 109.8055 119.9867 115.7866 114.1367 111.6839 115.8318 122.2211 119.2646 118.5143 121.0404 119.4468 118.5436 111.6641 107.8291 110.7248 108.1639 110.4775 107.832 113.6063 106.8258 110.4067 109.4795 109.4198 106.855 109.9336 108.9782 112.1572 108.9981 108.805 107.9015 112.2174 109.5393 107.7162 109.9629 109.7589 107.5105 116.857 111.4874 108.3929 109.4654 105.528 104.1697 115.59 112.1174 108.2031 109.8196 106.1315 104.153 109.2232 108.7809 111.1659 108.9826 109.233 109.4223 108.6811 108.977 109.4537 109.2098 111.6026 108.8781 124.4122 122.9718 112.6043 124.4525 122.982 112.5652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 16 16 16 17 17 17 14 14 14 17 17 17 14 14 14 16 16 16 15 15 15 18 18 18 13 13 13 18 18 18 13 13 13 15 15 15 21 21 21 33 33 33 17 17 33 33 22 22 22 34 34 34 18 18 34 34 10 10 10 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 9 9 9 11 11 11 31 31 31 10 10 10 12 12 12 32 32 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 18 18 17 17 17 17 17 17 21 21 21 21 18 18 18 18 18 18 22 22 22 22 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 13 27 28 13 27 28 15 29 30 15 29 30 11 19 31 11 19 31 14 23 24 14 23 24 16 25 26 16 25 26 12 20 32 12 20 32 9 19 31 9 19 31 7 35 7 35 10 20 32 10 20 32 8 36 8 36 9 27 28 9 27 28 9 27 28 9 29 30 9 29 30 9 29 30 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 -54.3549 66.4661 -177.7035 83.5164 -155.6626 -39.8322 58.2256 -179.3435 -62.694 -81.5892 40.8417 157.4913 -28.8788 98.0462 -147.8658 106.6207 -126.4544 -12.3664 -48.5874 -167.2798 74.9697 177.6235 58.9311 -58.8195 52.0598 171.4601 -69.1328 -176.1232 -56.7229 62.6842 107.551 -125.5484 -11.2504 -25.402 101.4986 -144.2034 -103.2412 128.8469 17.2747 76.8352 -51.0767 -162.6489 -0.1508 178.6305 179.7733 -1.4453 -79.9993 151.9514 39.9394 88.5731 -39.4763 -151.4883 -4.4148 175.7651 -173.0878 7.092 49.5307 -69.7873 173.4171 168.0236 48.7055 -68.0901 -74.1662 166.5158 49.7202 -57.0824 -179.2729 62.6526 -176.4705 61.339 -56.7355 66.0997 -56.0908 -174.1653 -67.2709 53.3278 172.5575 63.5786 -175.8227 -56.593 176.0413 -63.36 55.8697 172.9251 -66.729 53.8954 -57.1288 63.2171 -176.1585 56.1662 176.5121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 3041.6919799176 36 36 36 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 -0.0631860580 0.000000 2.939509 0.000000 2.940155 2.926620 0.000000 9.654158 9.918175 10.375088 0.000000 8.823145 8.258314 9.304527 2.938247 0.000000 8.045903 8.313820 9.396592 2.928492 2.937680 0.000000 5.291171 5.213543 4.094964 7.116675 6.420164 7.154291 0.000000 6.741066 7.554614 6.826971 4.586171 5.342243 5.335726 3.429656 0.000000 3.236127 3.027806 4.059696 6.965381 5.683647 5.482062 3.700087 4.902987 0.000000 5.760087 5.867862 6.541126 4.070241 3.247041 3.035281 4.182746 3.355095 2.895588 0.000000 3.162978 4.044191 3.039123 7.514103 6.940327 6.785940 2.284990 3.907181 2.467528 3.928932 0.000000 7.566709 7.657649 7.678959 3.048762 3.168352 4.040814 4.112126 2.283110 4.870141 2.458061 4.926143 0.000000 4.703056 5.488178 5.912450 4.963493 4.657548 3.680797 4.180585 3.308087 2.507220 1.476462 3.184632 3.402305 0.000000 3.454166 4.178275 5.024537 6.341963 5.541348 4.616323 4.429206 4.578971 1.464546 2.488843 2.902433 4.700788 1.531356 0.000000 5.628531 5.099137 5.833409 4.990382 3.472395 4.228797 3.413976 3.805575 2.483770 1.471047 3.627011 2.780144 2.473904 2.878744 0.000000 4.651237 3.715178 5.019229 6.323478 4.563485 4.982369 3.824025 4.973484 1.463674 2.456027 3.447039 4.287301 2.870047 2.395803 1.528157 0.000000 2.792668 2.742403 2.754667 7.759402 6.649796 6.660012 2.837457 4.842163 1.441931 3.814484 1.454262 5.267284 3.311245 2.516940 3.205012 2.461249 0.000000 6.992910 7.248859 7.639325 2.751663 2.792568 2.731314 4.671889 2.813516 4.279265 1.449220 4.824649 1.455783 2.421026 3.782990 2.474280 3.793072 5.009121 0.000000 1.813410 1.792234 1.802993 9.248732 8.068765 7.912150 4.060947 6.267104 2.488533 5.242183 2.468184 6.830028 4.572506 3.436172 4.671005 3.631425 1.567678 6.502287 0.000000 8.194097 8.252097 8.997507 1.805130 1.811187 1.792520 6.107947 4.229679 5.349659 2.497995 6.289468 2.469126 3.598497 4.801916 3.431985 4.632714 6.292482 1.560890 7.736730 0.000000 4.489866 5.061168 3.720869 7.212373 6.807493 7.030769 1.216078 3.189149 3.420719 4.114368 1.365704 4.377062 3.689163 3.881290 3.696964 3.971568 2.469402 4.675634 3.602519 6.202243 0.000000 7.367030 7.736539 7.239755 4.034121 4.527618 5.131443 3.468944 1.216555 5.084803 3.208493 4.452953 1.362681 3.680806 4.955952 3.422995 4.800605 5.131533 2.453983 6.653380 3.710694 3.639374 0.000000 5.249417 6.308516 6.808586 4.730831 4.850069 3.186041 5.197866 3.744048 3.414131 2.089415 4.100242 3.851911 1.093925 2.141531 3.381751 3.786308 4.293745 2.637858 5.417305 3.516088 4.626569 4.203417 0.000000 4.666125 5.717100 5.579207 5.211350 5.242422 4.472608 3.557806 2.493991 2.890460 2.126334 2.614322 3.273011 1.094406 2.171494 2.866148 3.415894 3.210289 2.681446 4.510480 4.106376 2.904587 3.132495 1.768509 0.000000 6.617588 5.760380 6.684988 4.766891 2.732760 4.208093 4.105721 4.418603 3.409805 2.096985 4.658148 2.849020 3.395676 3.842254 1.090753 2.147148 4.156898 2.706834 5.564851 3.232449 4.598546 3.763610 4.160214 3.848507 0.000000 5.620113 5.186094 5.378407 5.327936 4.137324 5.043695 2.391076 3.237712 2.775895 2.141499 3.115747 2.602507 2.840142 3.329960 1.097420 2.149598 2.977085 2.801792 4.516929 4.014502 2.847810 2.843575 3.844241 2.807021 1.769167 0.000000 3.954678 4.425090 5.790807 6.449707 5.460288 4.286842 5.408101 5.429132 2.066830 2.816107 3.960987 5.234017 2.159132 1.094822 3.301610 2.651158 3.362090 4.122584 4.071524 4.819749 4.948034 5.707995 2.394988 3.061020 4.070781 4.011178 0.000000 2.753667 4.251963 4.758927 7.077511 6.555018 5.380671 4.750004 4.892091 2.108265 3.418660 2.802037 5.442817 2.154451 1.089547 3.862178 3.350643 2.687695 4.568169 3.246369 5.660486 3.959274 5.489926 2.516495 2.434576 4.875032 4.135077 1.754278 0.000000 4.935800 3.381191 4.744677 7.081829 5.094899 5.936981 3.761123 5.567801 2.098284 3.402101 3.746410 4.854044 3.881856 3.346284 2.160097 1.091638 2.599090 4.616494 3.583348 5.435991 4.146656 5.291108 4.847304 4.276930 2.488091 2.454777 3.627645 4.183849 0.000000 5.077133 4.042831 5.823338 6.361641 4.385093 4.615695 4.911049 5.725713 2.077522 2.724680 4.382915 4.803539 3.216392 2.631703 2.159849 1.094776 3.339330 4.067040 4.277849 4.578376 5.012826 5.523521 3.903058 4.014222 2.457045 3.056450 2.412944 3.633569 1.763341 0.000000 3.707173 2.873654 2.813746 7.889251 6.550500 7.031788 2.381757 5.006458 2.064238 4.082639 2.038033 5.209438 3.940138 3.353217 3.107870 2.452202 1.090638 5.191682 2.117590 6.441687 2.498635 5.081322 4.999962 3.818340 3.885591 2.697307 4.124449 3.712121 2.165729 3.444905 0.000000 6.992355 7.677745 7.858967 2.812708 3.706489 2.856043 5.017610 2.520563 4.660617 2.068932 4.898624 2.047981 2.371228 3.884886 3.311641 4.485880 5.315988 1.091692 6.746115 2.112219 4.785654 2.577912 2.250647 2.436632 3.732021 3.522029 4.277376 4.458211 5.386011 4.774456 5.663313 0.000000 2.796107 4.430508 3.297067 7.818506 7.509024 6.976549 3.161996 4.150145 2.944423 4.348839 1.009395 5.443141 3.298211 2.973159 4.337591 4.133383 2.137505 5.198483 2.725081 6.658803 2.049437 4.912264 4.014313 2.661263 5.410820 3.937581 4.015095 2.511918 4.565551 4.947744 2.943163 5.072785 0.000000 8.207388 7.967247 8.116093 3.168120 2.769401 4.389361 4.450887 3.158831 5.332012 3.011872 5.558366 1.009791 4.182765 5.350986 2.985942 4.504219 5.742066 2.141113 7.304819 2.663400 4.946932 2.047334 4.680888 4.157159 2.690717 2.834894 5.807597 6.184730 4.911058 4.971000 5.516556 2.929351 6.186223 0.000000 4.981742 5.992258 4.360636 7.327768 7.349403 7.374182 2.036500 2.915238 4.297514 4.653247 2.057250 4.616445 4.078904 4.476030 4.499370 4.927475 3.408928 4.977537 4.398846 6.536672 1.100703 3.629926 4.852993 3.098547 5.397652 3.656967 5.565716 4.390380 5.201517 5.926636 3.575398 4.871802 2.274436 5.289951 0.000000 8.066006 8.244166 7.563135 4.628010 5.019491 6.052690 3.544292 2.038409 5.807520 4.131741 5.007465 2.055426 4.697861 5.873707 4.056262 5.425817 5.689788 3.399612 7.187086 4.488041 3.970246 1.102303 5.287112 4.119604 4.238349 3.315944 6.653182 6.412947 5.733294 6.212046 5.456881 3.633328 5.557104 2.274988 3.935546 0.000000 C10H14Cl6N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.8506 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;9;10;11;12;7;8;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0Cl0Cl0Cl0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1706,-.9128,-1.6696;-4.2293,-1.7178,1.1569;-5.0182,.9967,.3991;5.3075,.471,-.4643;3.9774,-.9838,1.7146;3.7827,-1.9597,-1.0494;-1.3092,2.6002,1.063;1.4065,2.8176,-1.0203;-1.4802,-.9756,.1277;1.35,-.4097,-.1049;-2.1615,1.2824,-.5977;2.6363,1.6038,.472;.4835,-.3469,-1.2987;-.7714,-1.2088,-1.1324;.6391,-.2013,1.166;-.5599,-1.1448,1.2531;-2.412,.1193,.2385;2.564,.3614,-.2832;-3.8901,-.3618,.0351;3.8453,-.4913,-.0233;-1.6229,2.4345,-.1002;2.002,2.7286,.0368;1.054,-.7353,-2.1474;.2098,.6884,-1.5245;1.3191,-.4141,1.9919;.2853,.8315,1.2778;-.492,-2.2672,-1.1477;-1.4376,-1.0456,-1.979;-1.0953,-.9816,2.1904;-.2145,-2.1837,1.2477;-2.3899,.4874,1.2649;2.6386,.6414,-1.3357;-2.3925,1.2431,-1.5796;3.0126,1.594,1.409;-1.4794,3.2034,-.8747;2.0869,3.5649,.75; 0.3758989 0.0914545 0.0845924 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= 616 RedAO= T EigKep= 2.51D-06 NBF= 616 NBsUse= 616 1.00D-06 EigRej= -1.00D+00 NBFU= 616 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= 622 622 622 622 622 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -3520.53500109297 -3520.53500109 1 3.511060387973e+03 -1.441689903972e+04 4.343674856798e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679670680 LenY= 3679262998 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= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 11121 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3680501760 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 77.75% of shell-pairs survive, threshold= 0.20 IRatSp=78. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 5.57D-14 1.00D-09 XBig12= 1.96D+02 1.81D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 5.57D-14 1.00D-09 XBig12= 4.11D+01 6.30D-01. 108 vectors produced by pass 2 Test12= 5.57D-14 1.00D-09 XBig12= 5.65D-01 8.89D-02. 108 vectors produced by pass 3 Test12= 5.57D-14 1.00D-09 XBig12= 2.93D-03 5.78D-03. 108 vectors produced by pass 4 Test12= 5.57D-14 1.00D-09 XBig12= 1.16D-05 4.31D-04. 108 vectors produced by pass 5 Test12= 5.57D-14 1.00D-09 XBig12= 3.36D-08 1.78D-05. 54 vectors produced by pass 6 Test12= 5.57D-14 1.00D-09 XBig12= 5.77D-11 7.24D-07. 3 vectors produced by pass 7 Test12= 5.57D-14 1.00D-09 XBig12= 9.39D-14 2.19D-08. 1 vectors produced by pass 8 Test12= 5.57D-14 1.00D-09 XBig12= 1.44D-16 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 706 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.412 1.354 222.968 3.491 1.142 206.941 316.365 1.004 346.093 12.954 3.148 363.359 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT106785.300S Mon Nov 8 15:58:28 2021 -101.58537 -101.58218 -101.58009 -101.57990 -101.57615 -101.57613 -19.11812 -19.11544 -14.37000 -14.36774 -14.33325 -14.33271 -10.37587 -10.37137 -10.29509 -10.29126 -10.28781 -10.28731 -10.21575 -10.21404 -10.20809 -10.20639 -9.50017 -9.49696 -9.49481 -9.49467 -9.49090 -9.49089 -7.26519 -7.26194 -7.26004 -7.26002 -7.25622 -7.25612 -7.25469 -7.25439 -7.25152 -7.25120 -7.24916 -7.24904 -7.24900 -7.24868 -7.24530 -7.24524 -7.24508 -7.24492 -1.06899 -1.06542 -1.00023 -0.99135 -0.94863 -0.94058 -0.93504 -0.91325 -0.85473 -0.85130 -0.85009 -0.84631 -0.78705 -0.78344 -0.75146 -0.68293 -0.67272 -0.64282 -0.64040 -0.62951 -0.61567 -0.59823 -0.57357 -0.55529 -0.53657 -0.52359 -0.51646 -0.50662 -0.49984 -0.49477 -0.48199 -0.47772 -0.47411 -0.47189 -0.46510 -0.45276 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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 Cl Cl Cl Cl Cl Cl O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.378918 -0.268629 -0.123682 -0.141696 -0.321792 -0.305728 -0.281198 -0.288266 0.280630 0.374420 -0.278258 -0.207578 -0.308590 -0.302986 -0.163422 -0.448934 -0.975838 -1.198425 1.114614 1.265841 0.064768 0.210652 0.172186 0.191907 0.170560 0.188986 0.168223 0.161128 0.166524 0.161849 0.207425 0.229542 0.311609 0.298586 0.136653 0.117839 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl Cl Cl Cl Cl O O N N N N C C C C C C C C C C -0.378918 -0.268629 -0.123682 -0.141696 -0.321792 -0.305728 -0.281198 -0.288266 0.280630 0.374420 0.033351 0.091008 0.055502 0.026365 0.196125 -0.120561 -0.768414 -0.968883 1.114614 1.265841 0.201421 0.328491 0.00000 3.48881273e-01 -1.89767307e-01 -9.82255276e-02 2.57411987e+02 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/triforine_RR/gas/CONF1/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=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=1,6=200,9=1/99 Wavefunction triforine_RR CONF1 gas Redundant internal coordinates found in file. 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5.565716 4.390380 5.201517 5.926636 3.575398 4.871802 2.274436 5.289951 0.000000 8.066006 8.244166 7.563135 4.628010 5.019491 6.052690 3.544292 2.038409 5.807520 4.131741 5.007465 2.055426 4.697861 5.873707 4.056262 5.425817 5.689788 3.399612 7.187086 4.488041 3.970246 1.102303 5.287112 4.119604 4.238349 3.315944 6.653182 6.412947 5.733294 6.212046 5.456881 3.633328 5.557104 2.274988 3.935546 0.000000 C10H14Cl6N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.8506 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;9;10;11;12;7;8;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0Cl0Cl0Cl0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1706,-.9128,-1.6696;-4.2293,-1.7178,1.1569;-5.0182,.9967,.3991;5.3075,.471,-.4643;3.9774,-.9838,1.7146;3.7827,-1.9597,-1.0494;-1.3092,2.6002,1.063;1.4065,2.8176,-1.0203;-1.4802,-.9756,.1277;1.35,-.4097,-.1049;-2.1615,1.2824,-.5977;2.6363,1.6038,.472;.4835,-.3469,-1.2987;-.7714,-1.2088,-1.1324;.6391,-.2013,1.166;-.5599,-1.1448,1.2531;-2.412,.1193,.2385;2.564,.3614,-.2832;-3.8901,-.3618,.0351;3.8453,-.4913,-.0233;-1.6229,2.4345,-.1002;2.002,2.7286,.0368;1.054,-.7353,-2.1474;.2098,.6884,-1.5245;1.3191,-.4141,1.9919;.2853,.8315,1.2778;-.492,-2.2672,-1.1477;-1.4376,-1.0456,-1.979;-1.0953,-.9816,2.1904;-.2145,-2.1837,1.2477;-2.3899,.4874,1.2649;2.6386,.6414,-1.3357;-2.3925,1.2431,-1.5796;3.0126,1.594,1.409;-1.4794,3.2034,-.8747;2.0869,3.5649,.75; 0.3758989 0.0914545 0.0845924 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= 616 RedAO= T EigKep= 2.51D-06 NBF= 616 NBsUse= 616 1.00D-06 EigRej= -1.00D+00 NBFU= 616 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= 622 622 622 622 622 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -3520.53500109303 -3520.53500109 1 3.511060387941e+03 -1.441689904050e+04 4.343674857609e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679670680 LenY= 3679262998 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. PT817.800S Mon Nov 8 15:59:20 2021 -101.58537 -101.58218 -101.58009 -101.57990 -101.57615 -101.57613 -19.11812 -19.11544 -14.37000 -14.36774 -14.33325 -14.33271 -10.37587 -10.37137 -10.29509 -10.29126 -10.28781 -10.28731 -10.21575 -10.21404 -10.20809 -10.20639 -9.50017 -9.49696 -9.49481 -9.49467 -9.49090 -9.49089 -7.26519 -7.26194 -7.26004 -7.26002 -7.25622 -7.25612 -7.25469 -7.25439 -7.25152 -7.25120 -7.24916 -7.24904 -7.24900 -7.24868 -7.24530 -7.24524 -7.24508 -7.24492 -1.06899 -1.06542 -1.00023 -0.99135 -0.94863 -0.94058 -0.93504 -0.91325 -0.85473 -0.85130 -0.85009 -0.84631 -0.78705 -0.78344 -0.75146 -0.68293 -0.67272 -0.64282 -0.64040 -0.62951 -0.61567 -0.59823 -0.57357 -0.55529 -0.53657 -0.52359 -0.51646 -0.50662 -0.49984 -0.49477 -0.48199 -0.47772 -0.47411 -0.47189 -0.46510 -0.45276 -0.44712 -0.43934 -0.42753 -0.42268 -0.42092 -0.41449 -0.40067 -0.38494 -0.37499 -0.37204 -0.36803 -0.36535 -0.36457 -0.36301 -0.34550 -0.34192 -0.33662 -0.33493 -0.33447 -0.33146 -0.32137 -0.31767 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26.52845 26.56483 26.58023 26.81204 26.82440 35.54283 35.57925 35.59079 35.60315 49.99631 50.01508 215.75317 215.75980 215.79550 215.80217 215.86863 215.88320 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl Cl Cl Cl Cl O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.378918 -0.268629 -0.123682 -0.141696 -0.321792 -0.305727 -0.281198 -0.288266 0.280630 0.374420 -0.278258 -0.207578 -0.308590 -0.302986 -0.163422 -0.448934 -0.975838 -1.198425 1.114614 1.265841 0.064768 0.210652 0.172186 0.191907 0.170560 0.188986 0.168223 0.161128 0.166524 0.161849 0.207425 0.229542 0.311609 0.298586 0.136653 0.117839 -0.00000 0.8868 -0.4823 -0.2497 1.0399 -186.1006 -178.7194 -167.0775 2.7697 8.6987 0.4123 -8.8014 -1.4203 10.2217 2.7697 8.6987 0.4123 20.3979 -11.8183 -0.1916 5.8371 41.2649 3.2128 0.1122 -13.2143 2.0765 25.6261 -12194.1747 -2303.2811 -1208.3875 38.3719 0.7917 7.3137 16.7240 49.0496 -3.0488 -2302.1528 -2131.8968 -600.8539 7.5968 52.6913 6.4478 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BRAOJOS PAULAPLA 2021-11-08T00:00:00.000 0 Wavefunction triforine_RR CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3520.5350011 RMSD=5.079e-09 Dipole=-0.3467737,0.1822386,-0.1179634 Quadrupole=-6.3284452,-1.0570019,7.3854471,1.5590008,-6.8235457,0.3962506 PG=C01 [X(C10H14Cl6N4O2)] 0 4.2062016359 0.7696776666 -1.7187746977 0 4.2235203087 1.789492887 1.038105624 0 5.016228195 -0.9765590235 0.5036168911 0 -5.2933643187 -0.5014713904 -0.5589523425 0 -3.9929107518 1.1144278671 1.5221497563 0 -3.7527447878 1.8745593443 -1.305301809 0 1.2928028851 -2.5180385185 1.2307198267 0 -1.3910235712 -2.8903547451 -0.8718972764 0 1.488541907 0.9749963331 0.0261283759 0 -1.3393604208 0.3976906546 -0.206500676 0 2.1744237869 -1.3331960469 -0.5128600631 0 -2.6402746141 -1.563400038 0.5032952571 0 -0.454712979 0.2417931713 -1.378266454 0 0.7998857107 1.1117607861 -1.2591504706 0 -0.6487982749 0.2864106391 1.087609227 0 0.551366912 1.2318065657 1.1207022687 0 2.4153263403 -0.1096555591 0.2353326668 0 -2.5526787578 -0.3828204819 -0.343973287 0 3.8977833971 0.35186305 0.0186845744 0 -3.835409258 0.4894653003 -0.1704857952 0 1.6248998732 -2.4428023033 0.0632876337 0 -2.0025019352 -2.7193663164 0.1658233434 0 -1.0108883954 0.5647547161 -2.2631604929 0 -0.1805055434 -0.808242638 -1.5195423701 0 -1.3408921139 0.5631773558 1.8839436446 0 -0.2997931239 -0.7353320431 1.2839945753 0 0.523802203 2.1663791182 -1.3601148728 0 1.4786925132 0.8829095162 -2.0801013027 0 1.0717344124 1.1402065699 2.0759511046 0 0.2090846713 2.2677421346 1.0300686814 0 2.3763026001 -0.3977361512 1.2865116745 0 -2.611841222 -0.7428343181 -1.3728954668 0 2.4206405096 -1.3699804337 -1.4910743264 0 -3.0309403926 -1.4809236717 1.4307946587 0 1.4911829431 -3.268682237 -0.6519675647 0 -2.1008179781 -3.4981659017 0.9396952659 Gaussian 16 8-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C10H14Cl6N4O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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 0 0 0 0 0 0 0 0 0 0 420.8506 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;9;10;11;12;7;8;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0Cl0Cl0Cl0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2062,.7697,-1.7188;4.2235,1.7895,1.0381;5.0162,-.9766,.5036;-5.2934,-.5015,-.559;-3.9929,1.1144,1.5221;-3.7527,1.8746,-1.3053;1.2928,-2.518,1.2307;-1.391,-2.8904,-.8719;1.4885,.975,.0261;-1.3394,.3977,-.2065;2.1744,-1.3332,-.5129;-2.6403,-1.5634,.5033;-.4547,.2418,-1.3783;.7999,1.1118,-1.2591;-.6488,.2864,1.0876;.5514,1.2318,1.1207;2.4153,-.1097,.2353;-2.5527,-.3828,-.344;3.8978,.3519,.0187;-3.8354,.4895,-.1705;1.6249,-2.4428,.0633;-2.0025,-2.7194,.1658;-1.0109,.5648,-2.2632;-.1805,-.8082,-1.5195;-1.3409,.5632,1.8839;-.2998,-.7353,1.284;.5238,2.1664,-1.3601;1.4787,.8829,-2.0801;1.0717,1.1402,2.076;.2091,2.2677,1.0301;2.3763,-.3977,1.2865;-2.6118,-.7428,-1.3729;2.4206,-1.37,-1.4911;-3.0309,-1.4809,1.4308;1.4912,-3.2687,-.652;-2.1008,-3.4982,.9397; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triforine_RR/gas/CONF1/opt-b3 #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 triforine_RR 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 27 28 29 30 31 32 33 34 35 36 35 35 35 35 35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 3 3 3 3 3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 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 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 638 A 616 A 616 1006 638 110 110 3041.6919799176 36 36 36 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 -0.0631860580 0.000000 2.939509 0.000000 2.940155 2.926620 0.000000 9.654158 9.918175 10.375088 0.000000 8.823145 8.258314 9.304527 2.938247 0.000000 8.045903 8.313820 9.396592 2.928492 2.937680 0.000000 5.291171 5.213543 4.094964 7.116675 6.420164 7.154291 0.000000 6.741066 7.554614 6.826971 4.586171 5.342243 5.335726 3.429656 0.000000 3.236127 3.027806 4.059696 6.965381 5.683647 5.482062 3.700087 4.902987 0.000000 5.760087 5.867862 6.541126 4.070241 3.247041 3.035281 4.182746 3.355095 2.895588 0.000000 3.162978 4.044191 3.039123 7.514103 6.940327 6.785940 2.284990 3.907181 2.467528 3.928932 0.000000 7.566709 7.657649 7.678959 3.048762 3.168352 4.040814 4.112126 2.283110 4.870141 2.458061 4.926143 0.000000 4.703056 5.488178 5.912450 4.963493 4.657548 3.680797 4.180585 3.308087 2.507220 1.476462 3.184632 3.402305 0.000000 3.454166 4.178275 5.024537 6.341963 5.541348 4.616323 4.429206 4.578971 1.464546 2.488843 2.902433 4.700788 1.531356 0.000000 5.628531 5.099137 5.833409 4.990382 3.472395 4.228797 3.413976 3.805575 2.483770 1.471047 3.627011 2.780144 2.473904 2.878744 0.000000 4.651237 3.715178 5.019229 6.323478 4.563485 4.982369 3.824025 4.973484 1.463674 2.456027 3.447039 4.287301 2.870047 2.395803 1.528157 0.000000 2.792668 2.742403 2.754667 7.759402 6.649796 6.660012 2.837457 4.842163 1.441931 3.814484 1.454262 5.267284 3.311245 2.516940 3.205012 2.461249 0.000000 6.992910 7.248859 7.639325 2.751663 2.792568 2.731314 4.671889 2.813516 4.279265 1.449220 4.824649 1.455783 2.421026 3.782990 2.474280 3.793072 5.009121 0.000000 1.813410 1.792234 1.802993 9.248732 8.068765 7.912150 4.060947 6.267104 2.488533 5.242183 2.468184 6.830028 4.572506 3.436172 4.671005 3.631425 1.567678 6.502287 0.000000 8.194097 8.252097 8.997507 1.805130 1.811187 1.792520 6.107947 4.229679 5.349659 2.497995 6.289468 2.469126 3.598497 4.801916 3.431985 4.632714 6.292482 1.560890 7.736730 0.000000 4.489866 5.061168 3.720869 7.212373 6.807493 7.030769 1.216078 3.189149 3.420719 4.114368 1.365704 4.377062 3.689163 3.881290 3.696964 3.971568 2.469402 4.675634 3.602519 6.202243 0.000000 7.367030 7.736539 7.239755 4.034121 4.527618 5.131443 3.468944 1.216555 5.084803 3.208493 4.452953 1.362681 3.680806 4.955952 3.422995 4.800605 5.131533 2.453983 6.653380 3.710694 3.639374 0.000000 5.249417 6.308516 6.808586 4.730831 4.850069 3.186041 5.197866 3.744048 3.414131 2.089415 4.100242 3.851911 1.093925 2.141531 3.381751 3.786308 4.293745 2.637858 5.417305 3.516088 4.626569 4.203417 0.000000 4.666125 5.717100 5.579207 5.211350 5.242422 4.472608 3.557806 2.493991 2.890460 2.126334 2.614322 3.273011 1.094406 2.171494 2.866148 3.415894 3.210289 2.681446 4.510480 4.106376 2.904587 3.132495 1.768509 0.000000 6.617588 5.760380 6.684988 4.766891 2.732760 4.208093 4.105721 4.418603 3.409805 2.096985 4.658148 2.849020 3.395676 3.842254 1.090753 2.147148 4.156898 2.706834 5.564851 3.232449 4.598546 3.763610 4.160214 3.848507 0.000000 5.620113 5.186094 5.378407 5.327936 4.137324 5.043695 2.391076 3.237712 2.775895 2.141499 3.115747 2.602507 2.840142 3.329960 1.097420 2.149598 2.977085 2.801792 4.516929 4.014502 2.847810 2.843575 3.844241 2.807021 1.769167 0.000000 3.954678 4.425090 5.790807 6.449707 5.460288 4.286842 5.408101 5.429132 2.066830 2.816107 3.960987 5.234017 2.159132 1.094822 3.301610 2.651158 3.362090 4.122584 4.071524 4.819749 4.948034 5.707995 2.394988 3.061020 4.070781 4.011178 0.000000 2.753667 4.251963 4.758927 7.077511 6.555018 5.380671 4.750004 4.892091 2.108265 3.418660 2.802037 5.442817 2.154451 1.089547 3.862178 3.350643 2.687695 4.568169 3.246369 5.660486 3.959274 5.489926 2.516495 2.434576 4.875032 4.135077 1.754278 0.000000 4.935800 3.381191 4.744677 7.081829 5.094899 5.936981 3.761123 5.567801 2.098284 3.402101 3.746410 4.854044 3.881856 3.346284 2.160097 1.091638 2.599090 4.616494 3.583348 5.435991 4.146656 5.291108 4.847304 4.276930 2.488091 2.454777 3.627645 4.183849 0.000000 5.077133 4.042831 5.823338 6.361641 4.385093 4.615695 4.911049 5.725713 2.077522 2.724680 4.382915 4.803539 3.216392 2.631703 2.159849 1.094776 3.339330 4.067040 4.277849 4.578376 5.012826 5.523521 3.903058 4.014222 2.457045 3.056450 2.412944 3.633569 1.763341 0.000000 3.707173 2.873654 2.813746 7.889251 6.550500 7.031788 2.381757 5.006458 2.064238 4.082639 2.038033 5.209438 3.940138 3.353217 3.107870 2.452202 1.090638 5.191682 2.117590 6.441687 2.498635 5.081322 4.999962 3.818340 3.885591 2.697307 4.124449 3.712121 2.165729 3.444905 0.000000 6.992355 7.677745 7.858967 2.812708 3.706489 2.856043 5.017610 2.520563 4.660617 2.068932 4.898624 2.047981 2.371228 3.884886 3.311641 4.485880 5.315988 1.091692 6.746115 2.112219 4.785654 2.577912 2.250647 2.436632 3.732021 3.522029 4.277376 4.458211 5.386011 4.774456 5.663313 0.000000 2.796107 4.430508 3.297067 7.818506 7.509024 6.976549 3.161996 4.150145 2.944423 4.348839 1.009395 5.443141 3.298211 2.973159 4.337591 4.133383 2.137505 5.198483 2.725081 6.658803 2.049437 4.912264 4.014313 2.661263 5.410820 3.937581 4.015095 2.511918 4.565551 4.947744 2.943163 5.072785 0.000000 8.207388 7.967247 8.116093 3.168120 2.769401 4.389361 4.450887 3.158831 5.332012 3.011872 5.558366 1.009791 4.182765 5.350986 2.985942 4.504219 5.742066 2.141113 7.304819 2.663400 4.946932 2.047334 4.680888 4.157159 2.690717 2.834894 5.807597 6.184730 4.911058 4.971000 5.516556 2.929351 6.186223 0.000000 4.981742 5.992258 4.360636 7.327768 7.349403 7.374182 2.036500 2.915238 4.297514 4.653247 2.057250 4.616445 4.078904 4.476030 4.499370 4.927475 3.408928 4.977537 4.398846 6.536672 1.100703 3.629926 4.852993 3.098547 5.397652 3.656967 5.565716 4.390380 5.201517 5.926636 3.575398 4.871802 2.274436 5.289951 0.000000 8.066006 8.244166 7.563135 4.628010 5.019491 6.052690 3.544292 2.038409 5.807520 4.131741 5.007465 2.055426 4.697861 5.873707 4.056262 5.425817 5.689788 3.399612 7.187086 4.488041 3.970246 1.102303 5.287112 4.119604 4.238349 3.315944 6.653182 6.412947 5.733294 6.212046 5.456881 3.633328 5.557104 2.274988 3.935546 0.000000 C10H14Cl6N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.8506 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;9;10;11;12;7;8;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0Cl0Cl0Cl0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1706,-.9128,-1.6696;-4.2293,-1.7178,1.1569;-5.0182,.9967,.3991;5.3075,.471,-.4643;3.9774,-.9838,1.7146;3.7827,-1.9597,-1.0494;-1.3092,2.6002,1.063;1.4065,2.8176,-1.0203;-1.4802,-.9756,.1277;1.35,-.4097,-.1049;-2.1615,1.2824,-.5977;2.6363,1.6038,.472;.4835,-.3469,-1.2987;-.7714,-1.2088,-1.1324;.6391,-.2013,1.166;-.5599,-1.1448,1.2531;-2.412,.1193,.2385;2.564,.3614,-.2832;-3.8901,-.3618,.0351;3.8453,-.4913,-.0233;-1.6229,2.4345,-.1002;2.002,2.7286,.0368;1.054,-.7353,-2.1474;.2098,.6884,-1.5245;1.3191,-.4141,1.9919;.2853,.8315,1.2778;-.492,-2.2672,-1.1477;-1.4376,-1.0456,-1.979;-1.0953,-.9816,2.1904;-.2145,-2.1837,1.2477;-2.3899,.4874,1.2649;2.6386,.6414,-1.3357;-2.3925,1.2431,-1.5796;3.0126,1.594,1.409;-1.4794,3.2034,-.8747;2.0869,3.5649,.75; 0.3758989 0.0914545 0.0845924 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= 616 RedAO= T EigKep= 2.51D-06 NBF= 616 NBsUse= 616 1.00D-06 EigRej= -1.00D+00 NBFU= 616 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= 622 622 622 622 622 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -3520.53500109303 -3520.53500109 1 3.511060387941e+03 -1.441689904050e+04 4.343674857609e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679670680 LenY= 3679262998 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 4.1158 301.24 0.0189 0.000 109 111 0.23142 110 111 0.66155 -3520.38374970 2 Singlet-A 4.1714 297.22 0.0150 0.000 109 112 -0.19889 110 112 0.67162 3 Singlet-A 4.5759 270.95 0.0061 0.000 109 111 0.66395 110 111 -0.23660 4 Singlet-A 4.7328 261.97 0.0013 0.000 109 112 0.67332 110 112 0.20394 5 Singlet-A 4.9312 251.43 0.0069 0.000 109 115 -0.12338 110 113 0.68031 6 Singlet-A 5.0548 245.28 0.0068 0.000 109 114 0.23611 110 114 0.64742 7 Singlet-A 5.0891 243.63 0.0108 0.000 109 113 -0.26517 110 115 0.63049 8 Singlet-A 5.1226 242.03 0.0058 0.000 109 116 -0.18643 110 116 0.66192 9 Singlet-A 5.3173 233.17 0.0082 0.000 109 113 0.11972 109 115 0.24525 110 117 0.61608 10 Singlet-A 5.4110 229.13 0.0035 0.000 107 113 -0.12540 109 113 0.60197 110 115 0.22604 110 117 -0.10851 PT50813.900S Mon Nov 8 16:52:29 2021 -101.58537 -101.58218 -101.58009 -101.57990 -101.57615 -101.57613 -19.11812 -19.11544 -14.37000 -14.36774 -14.33325 -14.33271 -10.37587 -10.37137 -10.29509 -10.29126 -10.28781 -10.28731 -10.21575 -10.21404 -10.20809 -10.20639 -9.50017 -9.49696 -9.49481 -9.49467 -9.49090 -9.49089 -7.26519 -7.26194 -7.26004 -7.26002 -7.25622 -7.25612 -7.25469 -7.25439 -7.25152 -7.25120 -7.24916 -7.24904 -7.24900 -7.24868 -7.24530 -7.24524 -7.24508 -7.24492 -1.06899 -1.06542 -1.00023 -0.99135 -0.94863 -0.94058 -0.93504 -0.91325 -0.85473 -0.85130 -0.85009 -0.84631 -0.78705 -0.78344 -0.75146 -0.68293 -0.67272 -0.64282 -0.64040 -0.62951 -0.61567 -0.59823 -0.57357 -0.55529 -0.53657 -0.52359 -0.51646 -0.50662 -0.49984 -0.49477 -0.48199 -0.47772 -0.47411 -0.47189 -0.46510 -0.45276 -0.44712 -0.43934 -0.42753 -0.42268 -0.42092 -0.41449 -0.40067 -0.38494 -0.37499 -0.37204 -0.36803 -0.36535 -0.36457 -0.36301 -0.34550 -0.34192 -0.33662 -0.33493 -0.33447 -0.33146 -0.32137 -0.31767 -0.30126 -0.29696 -0.28745 -0.28514 -0.25103 -0.23539 -0.05922 -0.05595 -0.02652 -0.02258 -0.01983 -0.01865 -0.01235 -0.00744 -0.00469 0.00124 0.00645 0.01113 0.02314 0.02523 0.02802 0.03198 0.04084 0.04983 0.05202 0.05416 0.05544 0.05798 0.06344 0.07124 0.07265 0.07486 0.07794 0.08086 0.08506 0.08789 0.08919 0.09344 0.09664 0.09929 0.10318 0.10437 0.10817 0.10926 0.11483 0.11588 0.11734 0.12049 0.12510 0.12647 0.13091 0.13269 0.13470 0.13938 0.14161 0.14389 0.14551 0.15201 0.15301 0.15670 0.16025 0.16185 0.16296 0.16844 0.17120 0.17319 0.17546 0.18012 0.18118 0.18484 0.18681 0.18986 0.19604 0.19783 0.20257 0.20383 0.20797 0.21099 0.21554 0.22142 0.22382 0.22537 0.23225 0.23366 0.23565 0.23658 0.24219 0.24773 0.24806 0.25078 0.25413 0.25927 0.26575 0.26675 0.26927 0.27476 0.27686 0.27877 0.28084 0.28325 0.28644 0.29000 0.29200 0.30021 0.30204 0.30444 0.30852 0.31043 0.31465 0.31788 0.32125 0.32606 0.33681 0.33770 0.34158 0.34661 0.34897 0.35506 0.35890 0.36721 0.36959 0.37804 0.38625 0.38837 0.39316 0.39932 0.40379 0.40481 0.41354 0.41507 0.41562 0.42594 0.43073 0.44107 0.44517 0.45236 0.45538 0.45910 0.46571 0.47035 0.47353 0.47942 0.48152 0.48420 0.48855 0.49547 0.49615 0.50052 0.50408 0.50482 0.51346 0.51702 0.52641 0.53113 0.53834 0.54532 0.55342 0.55692 0.56106 0.56682 0.57877 0.58244 0.58677 0.59525 0.60062 0.61277 0.62019 0.62749 0.63307 0.63850 0.64781 0.65694 0.66458 0.66660 0.67186 0.67435 0.68149 0.69172 0.69630 0.70847 0.71853 0.72746 0.73036 0.73282 0.73916 0.75053 0.75452 0.75825 0.76553 0.77029 0.78510 0.79275 0.80263 0.81263 0.82269 0.82443 0.83380 0.83787 0.84828 0.85016 0.85728 0.86040 0.86077 0.86469 0.87147 0.87694 0.87957 0.88105 0.88770 0.88896 0.89842 0.90424 0.91075 0.91864 0.91975 0.92867 0.93374 0.93663 0.94726 0.95619 0.95746 0.96090 0.97054 0.97426 0.99583 1.00059 1.00375 1.00806 1.02094 1.03012 1.04611 1.05020 1.06074 1.07084 1.07537 1.08169 1.08603 1.11265 1.12241 1.12952 1.13704 1.14691 1.15017 1.15867 1.16612 1.17350 1.17614 1.19071 1.19849 1.21029 1.21733 1.21945 1.23711 1.24249 1.25748 1.26567 1.27048 1.28035 1.29031 1.30362 1.31144 1.32517 1.33154 1.34053 1.35322 1.35622 1.36533 1.37215 1.38455 1.39524 1.43343 1.43591 1.44105 1.47679 1.48433 1.49076 1.49898 1.51717 1.52784 1.54989 1.55599 1.57540 1.58834 1.60022 1.61104 1.62146 1.63293 1.63755 1.64914 1.65579 1.66396 1.67242 1.67777 1.68567 1.68899 1.70781 1.71908 1.72159 1.73737 1.74265 1.75160 1.75510 1.76084 1.77239 1.77829 1.78010 1.79226 1.80224 1.80567 1.81208 1.81634 1.82781 1.83484 1.84175 1.84720 1.85818 1.86148 1.87455 1.88393 1.90988 1.91462 1.94421 1.96720 1.97482 1.98956 2.00386 2.01653 2.02354 2.02748 2.05953 2.09010 2.09352 2.11933 2.14562 2.14794 2.15996 2.19215 2.20044 2.21734 2.23132 2.24875 2.25481 2.26025 2.26539 2.28078 2.28629 2.28909 2.29584 2.29804 2.31901 2.32208 2.34545 2.35257 2.35993 2.36602 2.37540 2.39044 2.39398 2.40716 2.41526 2.43400 2.44683 2.45553 2.46778 2.47383 2.48361 2.49796 2.51720 2.52953 2.53203 2.54888 2.55818 2.56237 2.56483 2.57496 2.58038 2.58351 2.60593 2.60887 2.62443 2.64355 2.66128 2.68467 2.68680 2.69454 2.70213 2.73350 2.74903 2.76140 2.78138 2.78631 2.80637 2.82057 2.84249 2.85904 2.86936 2.87222 2.88841 2.90719 2.92167 2.92858 2.93453 2.93745 2.95787 2.96640 2.99639 3.01319 3.02084 3.02921 3.03801 3.05020 3.07753 3.08531 3.08920 3.10022 3.13077 3.14838 3.17425 3.18886 3.20770 3.30571 3.32936 3.35622 3.36548 3.39157 3.40836 3.53001 3.54541 3.55457 3.57731 3.59060 3.60642 3.66592 3.68708 3.70385 3.71051 3.75652 3.77183 3.78920 3.81085 3.82922 3.83794 3.86910 3.88823 3.95360 3.97248 3.98836 4.03631 4.15048 4.16915 4.25554 4.30839 4.71288 4.74102 4.84553 4.86257 4.87467 4.89472 4.98948 5.02068 5.09980 5.14522 5.21906 5.22777 5.78735 5.80168 9.75924 9.76528 9.79544 9.80055 9.84433 9.85610 23.43138 23.44416 23.76185 23.78023 23.87369 23.89984 23.91366 23.93087 23.94588 23.95759 25.87341 25.87608 25.91183 25.91635 25.94354 25.95313 26.02022 26.05744 26.06684 26.07482 26.15487 26.16893 26.51611 26.52845 26.56483 26.58023 26.81204 26.82440 35.54283 35.57925 35.59079 35.60315 49.99631 50.01508 215.75317 215.75980 215.79550 215.80217 215.86863 215.88320 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl Cl Cl Cl Cl O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.378918 -0.268629 -0.123682 -0.141696 -0.321792 -0.305727 -0.281198 -0.288266 0.280630 0.374420 -0.278258 -0.207578 -0.308590 -0.302986 -0.163422 -0.448934 -0.975838 -1.198425 1.114614 1.265841 0.064768 0.210652 0.172186 0.191907 0.170560 0.188986 0.168223 0.161128 0.166524 0.161849 0.207425 0.229542 0.311609 0.298586 0.136653 0.117839 -0.00000 0.8868 -0.4823 -0.2497 1.0399 -186.1006 -178.7194 -167.0775 2.7697 8.6987 0.4123 -8.8014 -1.4203 10.2217 2.7697 8.6987 0.4123 20.3979 -11.8183 -0.1916 5.8371 41.2649 3.2128 0.1122 -13.2143 2.0765 25.6261 -12194.1747 -2303.2811 -1208.3875 38.3719 0.7917 7.3137 16.7240 49.0496 -3.0488 -2302.1528 -2131.8968 -600.8539 7.5968 52.6913 6.4478 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BRAOJOS PAULAPLA 2021-11-08T00:00:00.000 0 Electronic spectrum triforine_RRCONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3520.5350011 RMSD=5.266e-09 PG=C01 [X(C10H14Cl6N4O2)] 0 4.2062016359 0.7696776666 -1.7187746977 0 4.2235203087 1.789492887 1.038105624 0 5.016228195 -0.9765590235 0.5036168911 0 -5.2933643187 -0.5014713904 -0.5589523425 0 -3.9929107518 1.1144278671 1.5221497563 0 -3.7527447878 1.8745593443 -1.305301809 0 1.2928028851 -2.5180385185 1.2307198267 0 -1.3910235712 -2.8903547451 -0.8718972764 0 1.488541907 0.9749963331 0.0261283759 0 -1.3393604208 0.3976906546 -0.206500676 0 2.1744237869 -1.3331960469 -0.5128600631 0 -2.6402746141 -1.563400038 0.5032952571 0 -0.454712979 0.2417931713 -1.378266454 0 0.7998857107 1.1117607861 -1.2591504706 0 -0.6487982749 0.2864106391 1.087609227 0 0.551366912 1.2318065657 1.1207022687 0 2.4153263403 -0.1096555591 0.2353326668 0 -2.5526787578 -0.3828204819 -0.343973287 0 3.8977833971 0.35186305 0.0186845744 0 -3.835409258 0.4894653003 -0.1704857952 0 1.6248998732 -2.4428023033 0.0632876337 0 -2.0025019352 -2.7193663164 0.1658233434 0 -1.0108883954 0.5647547161 -2.2631604929 0 -0.1805055434 -0.808242638 -1.5195423701 0 -1.3408921139 0.5631773558 1.8839436446 0 -0.2997931239 -0.7353320431 1.2839945753 0 0.523802203 2.1663791182 -1.3601148728 0 1.4786925132 0.8829095162 -2.0801013027 0 1.0717344124 1.1402065699 2.0759511046 0 0.2090846713 2.2677421346 1.0300686814 0 2.3763026001 -0.3977361512 1.2865116745 0 -2.611841222 -0.7428343181 -1.3728954668 0 2.4206405096 -1.3699804337 -1.4910743264 0 -3.0309403926 -1.4809236717 1.4307946587 0 1.4911829431 -3.268682237 -0.6519675647 0 -2.1008179781 -3.4981659017 0.9396952659 Gaussian 16 8-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C10H14Cl6N4O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=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 0 0 0 0 0 0 0 0 0 0 420.8506 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;9;10;11;12;7;8;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0Cl0Cl0Cl0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2062,.7697,-1.7188;4.2235,1.7895,1.0381;5.0162,-.9766,.5036;-5.2934,-.5015,-.559;-3.9929,1.1144,1.5221;-3.7527,1.8746,-1.3053;1.2928,-2.518,1.2307;-1.391,-2.8904,-.8719;1.4885,.975,.0261;-1.3394,.3977,-.2065;2.1744,-1.3332,-.5129;-2.6403,-1.5634,.5033;-.4547,.2418,-1.3783;.7999,1.1118,-1.2591;-.6488,.2864,1.0876;.5514,1.2318,1.1207;2.4153,-.1097,.2353;-2.5527,-.3828,-.344;3.8978,.3519,.0187;-3.8354,.4895,-.1705;1.6249,-2.4428,.0633;-2.0025,-2.7194,.1658;-1.0109,.5648,-2.2632;-.1805,-.8082,-1.5195;-1.3409,.5632,1.8839;-.2998,-.7353,1.284;.5238,2.1664,-1.3601;1.4787,.8829,-2.0801;1.0717,1.1402,2.076;.2091,2.2677,1.0301;2.3763,-.3977,1.2865;-2.6118,-.7428,-1.3729;2.4206,-1.37,-1.4911;-3.0309,-1.4809,1.4308;1.4912,-3.2687,-.652;-2.1008,-3.4982,.9397; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triforine_RR/gas/CONF1/opt-b3 #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 triforine_RR 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 27 28 29 30 31 32 33 34 35 36 35 35 35 35 35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 3 3 3 3 3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 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 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 1164 A 1032 A 1032 1532 1164 110 110 3041.6919799176 36 36 36 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 -0.0631860580 0.000000 2.939509 0.000000 2.940155 2.926620 0.000000 9.654158 9.918175 10.375088 0.000000 8.823145 8.258314 9.304527 2.938247 0.000000 8.045903 8.313820 9.396592 2.928492 2.937680 0.000000 5.291171 5.213543 4.094964 7.116675 6.420164 7.154291 0.000000 6.741066 7.554614 6.826971 4.586171 5.342243 5.335726 3.429656 0.000000 3.236127 3.027806 4.059696 6.965381 5.683647 5.482062 3.700087 4.902987 0.000000 5.760087 5.867862 6.541126 4.070241 3.247041 3.035281 4.182746 3.355095 2.895588 0.000000 3.162978 4.044191 3.039123 7.514103 6.940327 6.785940 2.284990 3.907181 2.467528 3.928932 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3.884886 3.311641 4.485880 5.315988 1.091692 6.746115 2.112219 4.785654 2.577912 2.250647 2.436632 3.732021 3.522029 4.277376 4.458211 5.386011 4.774456 5.663313 0.000000 2.796107 4.430508 3.297067 7.818506 7.509024 6.976549 3.161996 4.150145 2.944423 4.348839 1.009395 5.443141 3.298211 2.973159 4.337591 4.133383 2.137505 5.198483 2.725081 6.658803 2.049437 4.912264 4.014313 2.661263 5.410820 3.937581 4.015095 2.511918 4.565551 4.947744 2.943163 5.072785 0.000000 8.207388 7.967247 8.116093 3.168120 2.769401 4.389361 4.450887 3.158831 5.332012 3.011872 5.558366 1.009791 4.182765 5.350986 2.985942 4.504219 5.742066 2.141113 7.304819 2.663400 4.946932 2.047334 4.680888 4.157159 2.690717 2.834894 5.807597 6.184730 4.911058 4.971000 5.516556 2.929351 6.186223 0.000000 4.981742 5.992258 4.360636 7.327768 7.349403 7.374182 2.036500 2.915238 4.297514 4.653247 2.057250 4.616445 4.078904 4.476030 4.499370 4.927475 3.408928 4.977537 4.398846 6.536672 1.100703 3.629926 4.852993 3.098547 5.397652 3.656967 5.565716 4.390380 5.201517 5.926636 3.575398 4.871802 2.274436 5.289951 0.000000 8.066006 8.244166 7.563135 4.628010 5.019491 6.052690 3.544292 2.038409 5.807520 4.131741 5.007465 2.055426 4.697861 5.873707 4.056262 5.425817 5.689788 3.399612 7.187086 4.488041 3.970246 1.102303 5.287112 4.119604 4.238349 3.315944 6.653182 6.412947 5.733294 6.212046 5.456881 3.633328 5.557104 2.274988 3.935546 0.000000 C10H14Cl6N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.8506 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;9;10;11;12;7;8;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0Cl0Cl0Cl0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1706,-.9128,-1.6696;-4.2293,-1.7178,1.1569;-5.0182,.9967,.3991;5.3075,.471,-.4643;3.9774,-.9838,1.7146;3.7827,-1.9597,-1.0494;-1.3092,2.6002,1.063;1.4065,2.8176,-1.0203;-1.4802,-.9756,.1277;1.35,-.4097,-.1049;-2.1615,1.2824,-.5977;2.6363,1.6038,.472;.4835,-.3469,-1.2987;-.7714,-1.2088,-1.1324;.6391,-.2013,1.166;-.5599,-1.1448,1.2531;-2.412,.1193,.2385;2.564,.3614,-.2832;-3.8901,-.3618,.0351;3.8453,-.4913,-.0233;-1.6229,2.4345,-.1002;2.002,2.7286,.0368;1.054,-.7353,-2.1474;.2098,.6884,-1.5245;1.3191,-.4141,1.9919;.2853,.8315,1.2778;-.492,-2.2672,-1.1477;-1.4376,-1.0456,-1.979;-1.0953,-.9816,2.1904;-.2145,-2.1837,1.2477;-2.3899,.4874,1.2649;2.6386,.6414,-1.3357;-2.3925,1.2431,-1.5796;3.0126,1.594,1.409;-1.4794,3.2034,-.8747;2.0869,3.5649,.75; 0.3758989 0.0914545 0.0845924 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= 1032 RedAO= T EigKep= 1.57D-06 NBF= 1032 NBsUse= 1032 1.00D-06 EigRej= -1.00D+00 NBFU= 1032 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= 1130 1130 1130 1130 1130 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -3520.53861309581 -3520.61086909059 -0.072255994781 -3520.60820355007 0.002665540523 -3520.61202673338 -0.003823183309 -3520.61209997707 -0.000073243689 -3520.61210639167 -0.000006414604 -3520.61210871303 -0.000002321355 -3520.61210878556 -0.000000072528 -3520.61210879255 -0.000000006998 -3520.61210879338 -0.000000000824 -3520.61210879331 0.000000000072 -3520.61210879321 0.000000000095 -3520.61210879313 0.000000000076 -3520.61210879357 -0.000000000434 -3520.61210879 14 3.510789979324e+03 -1.441733251617e+04 4.344301634193e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3677762908 LenY= 3676406848 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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0.33708 0.33938 0.34070 0.34486 0.35129 0.35203 0.35374 0.35680 0.35911 0.36364 0.36665 0.36934 0.37081 0.37309 0.37444 0.37846 0.37888 0.38570 0.38913 0.39299 0.39509 0.39769 0.39972 0.40034 0.40487 0.40949 0.41141 0.41628 0.41855 0.42591 0.43017 0.43210 0.43825 0.43906 0.44208 0.44340 0.44624 0.45266 0.45663 0.46443 0.46895 0.47423 0.47595 0.48358 0.48779 0.48983 0.49270 0.49493 0.50005 0.50541 0.51298 0.51536 0.52475 0.52795 0.53261 0.53660 0.53719 0.54474 0.54642 0.55195 0.55390 0.55728 0.56059 0.56165 0.56404 0.56637 0.57206 0.57682 0.58141 0.58689 0.59219 0.59714 0.59891 0.60019 0.60777 0.61368 0.61399 0.61841 0.62375 0.62904 0.63481 0.63870 0.64107 0.64858 0.64953 0.65709 0.65909 0.66715 0.67004 0.67884 0.68265 0.68639 0.69028 0.69496 0.69989 0.70485 0.70904 0.71360 0.72206 0.72630 0.73201 0.73863 0.73956 0.74765 0.75170 0.75792 0.76142 0.76847 0.77411 0.77693 0.78253 0.78648 0.79101 0.79861 0.80436 0.81086 0.81965 0.82314 0.82626 0.82732 0.83461 0.84229 0.84903 0.85146 0.85754 0.86290 0.87022 0.87633 0.87917 0.88777 0.88980 0.89155 0.89723 0.90772 0.91881 0.92475 0.92682 0.94265 0.94371 0.94709 0.95782 0.96902 0.97534 0.97730 0.98303 0.98495 0.99667 1.00125 1.01376 1.01674 1.03043 1.03415 1.04765 1.04819 1.05682 1.06417 1.06668 1.07944 1.08380 1.09003 1.09640 1.10322 1.10715 1.11090 1.11532 1.11747 1.12349 1.13033 1.13255 1.13702 1.14095 1.14333 1.14844 1.15175 1.15377 1.15453 1.15926 1.16361 1.16726 1.16908 1.17246 1.17624 1.18377 1.18626 1.18798 1.19325 1.19637 1.19780 1.20214 1.20434 1.20637 1.21158 1.21567 1.21904 1.22375 1.22607 1.23258 1.23902 1.24267 1.24678 1.25464 1.25685 1.26109 1.26691 1.27224 1.27237 1.27953 1.28370 1.28717 1.29176 1.29359 1.30139 1.30299 1.30913 1.31507 1.31777 1.32394 1.32641 1.33618 1.34075 1.34367 1.34668 1.35039 1.35485 1.36245 1.36418 1.36996 1.37527 1.38374 1.38983 1.39242 1.39774 1.40201 1.41182 1.41483 1.41956 1.42543 1.43080 1.43822 1.44564 1.44933 1.45383 1.46391 1.46549 1.47373 1.47978 1.48433 1.49050 1.49758 1.49977 1.50221 1.51659 1.52462 1.53026 1.53845 1.54577 1.55100 1.55613 1.56622 1.56970 1.57363 1.58964 1.59444 1.59992 1.60815 1.61311 1.62214 1.62804 1.63086 1.64279 1.66401 1.66530 1.67088 1.67610 1.67720 1.68704 1.70284 1.70692 1.71217 1.72522 1.72644 1.73665 1.74331 1.74951 1.76196 1.77336 1.78057 1.79057 1.79270 1.80724 1.81540 1.82228 1.83497 1.84936 1.85523 1.86683 1.86845 1.88702 1.89899 1.90576 1.92235 1.92521 1.93249 1.93750 1.94917 1.95533 1.96181 1.96937 1.97999 1.99611 1.99963 2.01177 2.01343 2.01848 2.02648 2.03483 2.04873 2.05286 2.05847 2.06629 2.07629 2.08073 2.09035 2.09786 2.09977 2.10525 2.10906 2.11086 2.11433 2.11850 2.12464 2.12568 2.13180 2.14370 2.14741 2.15646 2.16314 2.16822 2.17266 2.18394 2.18619 2.20166 2.20607 2.21510 2.21658 2.22910 2.23371 2.24273 2.24585 2.25994 2.26248 2.26711 2.28199 2.28285 2.28859 2.30884 2.31723 2.32455 2.32771 2.32814 2.33320 2.33773 2.34621 2.34899 2.35688 2.36690 2.37374 2.37599 2.39119 2.39384 2.40293 2.40730 2.41398 2.42067 2.43872 2.44906 2.45424 2.46194 2.46579 2.47192 2.47683 2.48478 2.49392 2.50223 2.50741 2.51457 2.52908 2.54176 2.55078 2.55440 2.55810 2.56553 2.57454 2.58108 2.59428 2.61563 2.61987 2.63997 2.64345 2.65217 2.66580 2.67117 2.69003 2.70049 2.72002 2.73130 2.75108 2.75352 2.76088 2.78872 2.79337 2.80046 2.83442 2.85263 2.86014 2.86686 2.87644 2.88885 2.89887 2.90216 2.91647 2.92092 2.92515 2.92829 2.94350 2.94973 2.96132 2.97179 2.98131 2.98868 2.99152 3.00546 3.01686 3.02104 3.02875 3.03593 3.05554 3.06591 3.07638 3.08205 3.10221 3.10551 3.11258 3.12257 3.13465 3.14791 3.15181 3.15739 3.15940 3.17700 3.18498 3.19293 3.20631 3.21416 3.23506 3.23896 3.24623 3.25348 3.26993 3.28325 3.28568 3.29225 3.30643 3.31482 3.32380 3.33536 3.34805 3.35098 3.36052 3.37969 3.38075 3.38666 3.39767 3.40582 3.41196 3.42468 3.43324 3.45174 3.45602 3.46101 3.48063 3.51706 3.52146 3.53904 3.54870 3.55229 3.56294 3.57490 3.59178 3.60239 3.61323 3.62603 3.64035 3.64677 3.65280 3.65719 3.66529 3.67235 3.68406 3.68851 3.69545 3.70604 3.70819 3.72889 3.73299 3.74376 3.75087 3.76210 3.76835 3.77589 3.79342 3.81267 3.83160 3.84296 3.85963 3.87031 3.88079 3.88862 3.90892 3.91878 3.93237 3.93480 3.96469 3.98848 4.00721 4.01287 4.03667 4.04495 4.06452 4.07125 4.08765 4.10757 4.11299 4.12472 4.13881 4.14872 4.15817 4.16601 4.17253 4.17567 4.20792 4.21626 4.22072 4.24051 4.25747 4.27803 4.28681 4.30113 4.30693 4.33426 4.34084 4.35696 4.36435 4.37945 4.38195 4.39015 4.40212 4.42329 4.43551 4.43972 4.46882 4.48109 4.48825 4.52633 4.54437 4.55711 4.58030 4.60074 4.61287 4.62064 4.63130 4.66159 4.67733 4.68277 4.70421 4.71309 4.72099 4.73775 4.74835 4.75664 4.76608 4.77301 4.79240 4.80292 4.81750 4.83351 4.83893 4.84823 4.85576 4.86463 4.89274 4.90037 4.91397 4.95524 4.98770 4.99715 5.02234 5.03161 5.06125 5.10472 5.11574 5.12792 5.13060 5.14961 5.15470 5.16509 5.16864 5.17439 5.17994 5.18490 5.18552 5.19009 5.19258 5.19735 5.20717 5.21275 5.21501 5.22037 5.22638 5.24146 5.24236 5.24987 5.25247 5.26005 5.26842 5.28849 5.30744 5.31811 5.32606 5.33208 5.33381 5.34607 5.34846 5.35294 5.36741 5.37983 5.41339 5.43043 5.46089 5.46959 5.50248 5.58655 5.59112 5.59958 5.60324 5.60918 5.62641 5.62922 5.63700 5.64842 5.65058 5.68333 5.71467 5.76217 5.78485 5.81409 5.83251 5.84090 5.84437 5.86274 5.87492 5.87698 5.88331 5.90478 5.92430 5.94557 5.98095 5.98801 6.05020 6.06982 6.11159 6.29143 6.29746 6.31064 6.31951 6.72427 6.73212 6.84159 6.85179 7.13958 7.14386 7.17275 7.17726 7.17932 7.20761 7.25701 7.32318 7.34639 7.36942 7.37485 7.40416 7.44577 7.45034 7.46838 7.50064 7.50823 7.51831 7.55744 7.56332 7.57854 7.61586 7.63210 7.64769 7.75949 7.77141 7.79131 7.79691 7.81118 7.84238 7.93492 7.94723 7.95141 7.97130 8.02166 8.07015 8.09260 8.09653 8.12327 8.18952 8.24404 8.27926 8.29463 8.34187 8.38533 8.40281 8.44385 8.45883 8.52395 8.62650 10.02897 10.03776 10.04953 10.05780 10.07668 10.08170 10.37798 10.39124 10.59352 10.61139 10.62423 10.63933 10.65045 10.73775 10.83372 10.85185 10.86478 10.89381 11.13666 11.15585 11.21064 11.23749 11.31160 11.41923 11.43453 11.47504 14.41725 14.42615 14.44680 14.48579 14.68828 14.69407 14.82717 14.83096 15.04877 15.06481 23.88031 23.90393 24.36485 24.41662 24.44622 24.46903 24.53296 24.55339 25.12269 25.13560 26.03011 26.03174 26.22446 26.25321 26.28738 26.31209 26.46606 26.46690 26.73830 26.74398 26.78305 26.79654 28.13826 28.14471 28.27156 28.29458 28.38434 28.46077 36.07080 36.09081 36.13793 36.14945 50.44236 50.44993 216.06229 216.07215 216.08103 216.09131 216.13723 216.14412 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl Cl Cl Cl Cl O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.628419 -0.626719 -0.637466 -0.580607 -0.629234 -0.630917 -0.580717 -0.555344 -0.266042 -0.299136 -0.543329 -0.627264 0.296074 -0.389458 0.174077 -0.286922 0.004382 -0.096050 1.661136 1.581416 0.572424 0.649585 0.142890 0.191523 0.171557 0.231340 0.159807 0.180813 0.142008 0.157053 0.179425 0.191214 0.188347 0.206063 0.154484 0.142006 -0.00000 0.8522 -0.5907 -0.2339 1.0629 -183.9286 -177.7444 -166.6663 2.6867 8.7889 0.3625 -7.8155 -1.6313 9.4468 2.6867 8.7889 0.3625 19.0030 -12.4647 -0.0746 5.7865 38.2135 3.1798 0.0576 -12.7758 2.1601 24.7274 -12082.0139 -2296.7687 -1207.7779 36.0676 7.3537 7.1669 16.0540 48.3708 -2.9897 -2288.4221 -2121.9395 -599.3498 7.2874 52.9942 5.8406 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BRAOJOS PAULAPLA 2021-11-08T00:00:00.000 0 Single Point triforine_RR CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3520.6121088 RMSD=8.352e-10 Dipole=-0.3331355,0.2251909,-0.1148239 Quadrupole=-5.5940138,-1.21048,6.8044938,1.4907596,-6.8651133,0.3996988 PG=C01 [X(C10H14Cl6N4O2)] 0 4.2062016359 0.7696776666 -1.7187746977 0 4.2235203087 1.789492887 1.038105624 0 5.016228195 -0.9765590235 0.5036168911 0 -5.2933643187 -0.5014713904 -0.5589523425 0 -3.9929107518 1.1144278671 1.5221497563 0 -3.7527447878 1.8745593443 -1.305301809 0 1.2928028851 -2.5180385185 1.2307198267 0 -1.3910235712 -2.8903547451 -0.8718972764 0 1.488541907 0.9749963331 0.0261283759 0 -1.3393604208 0.3976906546 -0.206500676 0 2.1744237869 -1.3331960469 -0.5128600631 0 -2.6402746141 -1.563400038 0.5032952571 0 -0.454712979 0.2417931713 -1.378266454 0 0.7998857107 1.1117607861 -1.2591504706 0 -0.6487982749 0.2864106391 1.087609227 0 0.551366912 1.2318065657 1.1207022687 0 2.4153263403 -0.1096555591 0.2353326668 0 -2.5526787578 -0.3828204819 -0.343973287 0 3.8977833971 0.35186305 0.0186845744 0 -3.835409258 0.4894653003 -0.1704857952 0 1.6248998732 -2.4428023033 0.0632876337 0 -2.0025019352 -2.7193663164 0.1658233434 0 -1.0108883954 0.5647547161 -2.2631604929 0 -0.1805055434 -0.808242638 -1.5195423701 0 -1.3408921139 0.5631773558 1.8839436446 0 -0.2997931239 -0.7353320431 1.2839945753 0 0.523802203 2.1663791182 -1.3601148728 0 1.4786925132 0.8829095162 -2.0801013027 0 1.0717344124 1.1402065699 2.0759511046 0 0.2090846713 2.2677421346 1.0300686814 0 2.3763026001 -0.3977361512 1.2865116745 0 -2.611841222 -0.7428343181 -1.3728954668 0 2.4206405096 -1.3699804337 -1.4910743264 0 -3.0309403926 -1.4809236717 1.4307946587 0 1.4911829431 -3.268682237 -0.6519675647 0 -2.1008179781 -3.4981659017 0.9396952659