Gaussian 16 GINC-GASCONES APULGAR Optimization penthiopyrad_2 CONF23 gas EM64L-G16RevC.01 12-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 94 94 656 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C16H20F3N3OS)] C1[X(C16H20F3N3OS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 339.2509095999998 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;6;7;8;5;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3061,-.4315,2.4713;-.6926,-.0895,-2.2737;-1.2169,-1.9353,-1.3007;-2.304,-1.2935,-3.0435;-1.3174,1.8032,1.7788;-.2674,-.0387,.9683;-4.5353,.7076,-.518;-3.9415,-.0285,-1.4405;2.3323,-1.2532,-.0286;3.6423,-.803,-.685;3.7843,.6996,-.9306;2.0746,-.5569,1.2734;2.3061,-2.7742,.1409;5.1375,.99,-1.5716;2.6506,1.2547,-1.7856;.9145,.0144,1.7226;1.0306,.5808,3.0283;2.272,.4099,3.5444;-1.293,.8489,1.0308;-2.456,.5745,.1509;-2.6874,-.1233,-1.0577;-3.6941,1.0989,.4478;-1.7321,-.8587,-1.9336;-5.9493,.9721,-.6206;1.5195,-.9817,-.7082;3.7348,-1.3293,-1.6421;4.4855,-1.1497,-.0755;3.7557,1.2097,.0377;1.3668,-3.1113,.5804;2.424,-3.2745,-.8215;3.112,-3.1096,.7953;5.2203,.5166,-2.5528;5.2873,2.0615,-1.711;5.9597,.6206,-.9563;2.818,2.3078,-2.0158;2.5718,.72,-2.7356;1.6854,1.1892,-1.2832;.2334,1.0916,3.5414;-.3893,-.8625,.4064;2.6323,.7405,4.505;-3.9975,1.7147,1.2782;-6.5224,.0658,-.4336;-6.1817,1.3411,-1.6162;-6.2244,1.7254,.1121; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3051564/Gau-39479.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3051564/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/penthiopyrad_2/gas/CON #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 penthiopyrad_2 CONF23 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 37 38 39 40 41 42 43 44 32 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 -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 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 17 17 18 19 20 20 21 22 24 24 24 12 18 23 23 23 19 16 19 39 8 22 24 21 10 12 13 25 11 26 27 14 15 28 16 29 30 31 32 33 34 35 36 37 17 18 38 40 20 21 22 23 41 42 43 44 1.7226 1.7114 1.3371 1.351 1.3222 1.2128 1.4031 1.3577 1.0046 1.3212 1.3393 1.4422 1.3146 1.5328 1.4988 1.5306 1.0937 1.5292 1.0961 1.0967 1.5252 1.5246 1.0948 1.3689 1.0905 1.091 1.091 1.0926 1.0908 1.0913 1.0909 1.093 1.09 1.428 1.3552 1.0769 1.0779 1.4839 1.4147 1.377 1.4901 1.0774 1.0884 1.0869 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 12 16 16 19 8 8 22 7 10 10 10 12 12 13 9 9 9 11 11 26 10 10 10 14 14 15 1 1 9 9 9 9 29 29 30 11 11 11 32 32 33 11 11 11 35 35 36 6 6 12 16 16 18 1 1 17 5 5 6 19 19 21 8 8 20 7 7 20 2 2 2 3 3 4 7 7 7 42 42 43 1 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 18 19 39 39 22 24 24 21 12 13 25 13 25 25 11 26 27 26 27 27 14 15 28 15 28 28 9 16 16 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 12 17 17 18 38 38 17 40 40 6 20 20 21 22 22 20 23 23 20 41 41 3 4 21 4 21 21 42 43 44 43 44 44 92.283 125.9318 115.7129 118.0455 112.579 119.5528 127.8504 105.4067 112.4882 110.7253 107.2219 111.2577 107.2572 107.6234 115.8989 107.759 109.0416 108.8886 109.1747 105.5796 109.6959 112.2571 108.2621 110.7796 107.8264 107.8706 120.995 110.3196 128.6586 111.4996 110.8634 111.0561 107.8693 107.4282 107.9606 111.2301 111.2588 111.536 107.4786 107.61 107.5242 110.8371 111.277 112.2153 107.4494 106.9245 107.9061 121.4432 125.1006 113.3728 111.8805 124.3071 123.8099 112.1291 120.5048 127.3659 123.9194 119.6963 116.3474 136.5554 120.424 103.0003 111.671 118.4264 129.842 107.3401 123.0867 129.5731 106.3304 108.1756 111.3485 107.2221 111.2491 112.2344 110.5663 109.6945 109.1161 109.1199 109.1622 109.1595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 18 18 12 12 19 19 39 39 16 16 39 39 22 24 8 8 24 24 8 8 8 22 22 22 7 7 12 12 12 13 13 13 25 25 25 10 10 13 13 25 25 10 10 10 12 12 12 25 25 25 9 9 9 26 26 26 27 27 27 10 10 10 15 15 15 28 28 28 10 10 10 14 14 14 28 28 28 1 1 9 9 6 6 12 12 16 16 38 38 5 5 6 6 19 19 22 22 19 19 21 21 8 8 8 20 20 20 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 12 12 18 18 16 16 16 16 19 19 19 19 8 8 22 22 22 22 24 24 24 24 24 24 21 21 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 9 16 17 40 12 17 12 17 5 20 5 20 21 21 20 41 20 41 42 43 44 42 43 44 20 23 11 26 27 11 26 27 11 26 27 1 16 1 16 1 16 29 30 31 29 30 31 29 30 31 14 15 28 14 15 28 14 15 28 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 6 17 6 17 18 38 18 38 1 40 1 40 21 22 21 22 8 23 8 23 7 41 7 41 2 3 4 2 3 4 -179.3988 -1.1261 0.6998 -179.1406 -154.1917 29.3525 32.361 -144.0947 -1.2109 -178.986 172.099 -5.6761 0.4129 -178.1686 -0.5704 179.3079 177.8668 -2.2549 69.8489 -50.541 -170.0787 -108.4923 131.1178 11.5801 -0.0957 -177.541 -55.7234 -177.9582 67.9073 179.0937 56.8589 -57.2756 61.9524 -60.2824 -174.4169 -47.8485 134.2259 77.0431 -100.8825 -165.5034 16.5711 -178.3337 -58.1308 61.8918 55.7916 175.9944 -63.9829 -61.4395 58.7634 178.786 179.4161 -56.9657 61.9948 -58.9494 64.6688 -176.3707 55.8547 179.473 -61.5665 63.1396 -177.0663 -57.0081 -61.3408 58.4533 178.5115 -179.1672 -59.373 60.6852 -175.2701 -55.7628 65.2644 -52.2597 67.2475 -171.7252 65.5397 -174.953 -53.9258 -175.5614 1.2801 2.5424 179.3839 175.9233 -4.6393 -0.7828 178.6545 -0.0962 179.7309 -179.5368 0.2902 157.5556 -20.4914 -24.5698 157.3832 -178.5027 -1.4291 -0.231 176.8426 179.0818 -0.7858 0.46 -179.4077 123.5557 -118.0262 2.1165 -53.3518 65.0663 -174.791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 680 A 656 A 1038 680 2381.9349425519 44 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= 656 RedAO= T EigKep= 1.63D-06 NBF= 656 NBsUse= 654 1.00D-06 EigRej= 6.48D-07 NBFU= 654 Berny optimization. local minimum Step number 30 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00132 0.00227 0.00353 0.00375 0.00433 0.00478 0.00528 0.00585 0.01052 0.01423 0.01527 0.01671 0.01725 0.01823 0.02034 0.02116 0.02394 0.02426 0.02492 0.02751 0.03417 0.03559 0.03752 0.03873 0.04266 0.04305 0.04757 0.04908 0.05056 0.05099 0.05491 0.05517 0.05524 0.05570 0.05576 0.05605 0.05761 0.06053 0.07722 0.07829 0.08871 0.10456 0.11691 0.12653 0.13913 0.15481 0.15931 0.15979 0.15984 0.15993 0.16000 0.16001 0.16003 0.16004 0.16010 0.16016 0.16022 0.16027 0.16061 0.16122 0.17054 0.17471 0.18307 0.18847 0.22107 0.22582 0.22753 0.23909 0.24049 0.24564 0.24822 0.24951 0.24981 0.25049 0.25468 0.25625 0.27132 0.27583 0.29046 0.29422 0.29596 0.29918 0.30033 0.30244 0.32054 0.32859 0.33656 0.34038 0.34072 0.34128 0.34446 0.34479 0.34507 0.34555 0.34665 0.34696 0.34708 0.34717 0.34747 0.34831 0.34968 0.35173 0.35229 0.35757 0.36249 0.36267 0.36315 0.36552 0.38970 0.39451 0.39849 0.43913 0.46294 0.47135 0.47438 0.50399 0.52104 0.54232 0.54296 0.56972 0.58801 0.60033 0.64721 0.80852 0.98805 -2.68820255e-09 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 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 3.30160 3.28155 2.56565 2.59377 2.51777 2.31205 2.67340 2.58370 1.90288 2.53660 2.55138 2.75124 2.51009 2.92118 2.84777 2.90943 2.06644 2.90690 2.07432 2.07348 2.89959 2.89951 2.07171 2.59810 2.06526 2.06685 2.06709 2.07100 2.06713 2.06796 2.06686 2.07103 2.06216 2.70803 2.57036 2.03820 2.03919 2.81861 2.69008 2.61774 2.82793 2.03602 2.06088 2.06008 2.05780 1.60508 2.19452 2.02381 2.06418 1.96163 2.08565 2.23591 1.83243 1.95512 1.93543 1.86918 1.95680 1.86572 1.87622 2.02209 1.88288 1.89467 1.90277 1.90030 1.85397 1.91879 1.96157 1.88107 1.93406 1.88382 1.88174 2.12239 1.91779 2.24234 1.93923 1.92931 1.93514 1.89103 1.88180 1.88550 1.93473 1.93889 1.94420 1.87928 1.88131 1.88281 1.93114 1.93566 1.95540 1.88116 1.87481 1.88276 2.12252 2.16872 1.99114 1.95600 2.15082 2.17616 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-0.00006 -0.00005 0.00004 -0.00005 0.00010 0.00002 -0.00003 -0.00002 -0.00004 -0.00005 -0.00003 -0.00005 3.30158 3.28153 2.56563 2.59377 2.51777 2.31205 2.67339 2.58370 1.90287 2.53659 2.55138 2.75124 2.51009 2.92117 2.84778 2.90943 2.06644 2.90690 2.07432 2.07348 2.89959 2.89951 2.07171 2.59810 2.06526 2.06685 2.06709 2.07100 2.06712 2.06796 2.06686 2.07103 2.06216 2.70802 2.57036 2.03820 2.03919 2.81861 2.69007 2.61774 2.82793 2.03602 2.06089 2.06007 2.05780 1.60509 2.19450 2.02382 2.06418 1.96162 2.08566 2.23590 1.83244 1.95513 1.93543 1.86918 1.95680 1.86571 1.87623 2.02207 1.88288 1.89467 1.90277 1.90031 1.85397 1.91880 1.96155 1.88107 1.93406 1.88383 1.88174 2.12242 1.91779 2.24232 1.93923 1.92931 1.93514 1.89103 1.88180 1.88550 1.93473 1.93889 1.94420 1.87928 1.88131 1.88281 1.93114 1.93566 1.95539 1.88116 1.87481 1.88276 2.12252 2.16872 1.99115 1.95600 2.15083 2.17615 1.95461 2.09305 2.23552 2.15830 2.09165 2.03315 2.37649 2.10595 1.80021 1.95323 2.06815 2.26127 1.87725 2.15307 2.25284 1.83864 1.88338 1.94751 1.87052 1.93966 1.97700 1.91584 1.91123 1.89620 1.91049 1.91506 1.91495 3.09057 -0.01501 0.01024 -3.13587 -2.59827 0.58881 0.58406 -2.51203 -0.04972 3.10561 3.05028 -0.07758 0.00528 -3.13273 -0.00665 3.12835 3.13098 -0.01719 1.09505 -1.00274 -3.09400 -2.04234 2.14305 0.05179 -0.00190 -3.11168 -0.92602 -3.06357 1.21758 -3.12672 1.01890 -0.98313 1.11425 -1.02330 -3.02533 -1.00156 2.09677 1.18746 -1.99739 -3.04392 0.05442 -3.09799 -0.99781 1.09275 0.98542 3.08559 -1.10703 -1.06011 1.04007 3.13063 3.10582 -1.01430 1.05667 -1.05035 1.11271 -3.09951 0.96520 3.12826 -1.08396 1.10463 -3.08978 -0.99022 -1.07434 1.01444 3.11400 -3.13112 -1.04234 1.05722 -3.08477 -0.99811 1.10677 -0.93021 1.15645 -3.02185 1.12784 -3.06868 -0.96380 -3.08403 0.01638 0.09674 -3.08604 3.09007 -0.07225 -0.00908 3.11178 -0.00279 -3.13941 -3.12330 0.02326 2.87108 -0.22864 -0.28369 2.89978 -3.10652 -0.00119 -0.00191 3.10341 3.11675 -0.01776 0.00494 -3.12957 2.10088 -2.13570 -0.02872 -1.00243 1.04418 -3.13202 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000620 0.000107 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.462339e-09 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 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 17 17 18 19 20 20 21 22 24 24 24 12 18 23 23 23 19 16 19 39 8 22 24 21 10 12 13 25 11 26 27 14 15 28 16 29 30 31 32 33 34 35 36 37 17 18 38 40 20 21 22 23 41 42 43 44 1.7471 1.7365 1.3577 1.3726 1.3323 1.2235 1.4147 1.3672 1.007 1.3423 1.3501 1.4559 1.3283 1.5458 1.507 1.5396 1.0935 1.5383 1.0977 1.0972 1.5344 1.5344 1.0963 1.3749 1.0929 1.0937 1.0939 1.0959 1.0939 1.0943 1.0937 1.0959 1.0912 1.433 1.3602 1.0786 1.0791 1.4915 1.4235 1.3852 1.4965 1.0774 1.0906 1.0901 1.0889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 12 16 16 19 8 8 22 7 10 10 10 12 12 13 9 9 9 11 11 26 10 10 10 14 14 15 1 1 9 9 9 9 29 29 30 11 11 11 32 32 33 11 11 11 35 35 36 6 6 12 16 16 18 1 1 17 5 5 6 19 19 21 8 8 20 7 7 20 2 2 2 3 3 4 7 7 7 42 42 43 1 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 18 19 39 39 22 24 24 21 12 13 25 13 25 25 11 26 27 26 27 27 14 15 28 15 28 28 9 16 16 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 12 17 17 18 38 38 17 40 40 6 20 20 21 22 22 20 23 23 20 41 41 3 4 21 4 21 21 42 43 44 43 44 44 91.9646 125.7365 115.9555 118.2686 112.3929 119.4988 128.108 104.9904 112.0204 110.892 107.096 112.1164 106.898 107.4995 115.8571 107.8809 108.5565 109.0207 108.8792 106.2247 109.9388 112.3895 107.7776 110.8132 107.9351 107.816 121.6037 109.8815 128.4767 111.1095 110.5413 110.8756 108.348 107.8194 108.0311 110.8518 111.0905 111.3946 107.675 107.7911 107.877 110.646 110.9053 112.0359 107.7827 107.4185 107.8744 121.6116 124.2585 114.0841 112.0707 123.2329 124.6848 111.9907 119.9216 128.0871 123.662 119.842 116.4913 136.1631 120.6618 103.1445 111.9124 118.496 129.5609 107.5586 123.3624 129.0777 105.346 107.91 111.5834 107.1737 111.1344 113.2743 109.7684 109.5061 108.644 109.4634 109.7248 109.7189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 18 18 12 12 19 19 39 39 16 16 39 39 22 24 8 8 24 24 8 8 8 22 22 22 7 7 12 12 12 13 13 13 25 25 25 10 10 13 13 25 25 10 10 10 12 12 12 25 25 25 9 9 9 26 26 26 27 27 27 10 10 10 15 15 15 28 28 28 10 10 10 14 14 14 28 28 28 1 1 9 9 6 6 12 12 16 16 38 38 5 5 6 6 19 19 22 22 19 19 21 21 8 8 8 20 20 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 12 12 18 18 16 16 16 16 19 19 19 19 8 8 22 22 22 22 24 24 24 24 24 24 21 21 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 9 16 17 40 12 17 12 17 5 20 5 20 21 21 20 41 20 41 42 43 44 42 43 44 20 23 11 26 27 11 26 27 11 26 27 1 16 1 16 1 16 29 30 31 29 30 31 29 30 31 14 15 28 14 15 28 14 15 28 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 6 17 6 17 18 38 18 38 1 40 1 40 21 22 21 22 8 23 8 23 7 41 7 41 2 3 4 2 3 177.0772 -0.8572 0.5849 -179.674 -148.875 33.7336 33.4591 -143.9323 -2.8482 177.9396 174.7689 -4.4432 0.2982 -179.4976 -0.3744 179.2438 179.3997 -0.9821 62.7302 -57.4648 -177.2858 -117.0298 122.7752 2.9542 -0.1083 -178.2847 -53.0569 -175.5303 69.762 -179.1481 58.3785 -56.3292 63.8426 -58.6308 -173.3385 -57.3888 120.1297 68.0324 -114.4492 -174.4073 3.1111 -177.5 -57.1686 62.6118 56.4623 176.7937 -63.4259 -60.7385 59.5929 179.3733 177.9501 -58.1158 60.5427 -60.181 63.7531 -177.5885 55.3014 179.2355 -62.1061 63.2913 -177.0307 -56.7346 -61.5547 58.1233 178.4194 -179.3993 -59.7212 60.5748 -176.7435 -57.1866 63.4144 -53.2966 66.2604 -173.1387 64.6206 -175.8225 -55.2215 -176.7034 0.9351 5.544 -176.8175 177.0486 -4.1387 -0.5182 178.2945 -0.1599 -179.8748 -178.9522 1.3329 164.5048 -13.1013 -16.2512 166.1427 -177.9916 -0.0704 -0.1061 177.8151 178.5746 -1.0146 0.277 -179.3122 120.3733 -122.3656 -1.6433 -57.4321 59.829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0500810576 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.2509095999998 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2.153242 1.097685 2.161432 3.456172 2.738369 2.742568 2.817812 4.537156 5.696661 5.707843 5.889231 6.487679 6.355905 7.801656 5.381395 9.698653 2.430228 0.000000 3.016877 5.416152 6.052515 7.328492 6.556786 4.931731 9.040883 8.460921 2.161723 1.097239 2.159277 2.842547 2.732258 2.700600 3.489312 4.129710 4.949772 4.579780 6.059172 6.999177 7.181097 8.306777 6.415685 10.472962 3.040871 1.755532 0.000000 3.115375 4.961177 6.008186 7.105483 4.859653 4.005813 7.782453 7.501700 2.843348 2.144280 1.096303 2.695762 4.242104 2.142958 2.141367 3.289619 3.893916 3.845112 4.697814 5.772128 6.294868 6.884268 6.000439 9.140946 3.232402 3.050864 2.473401 0.000000 3.738084 4.512616 3.675562 5.543891 6.072748 3.828094 7.651124 6.905733 2.185583 3.498534 4.783093 2.769225 1.092888 6.009267 5.173304 3.550885 4.614861 4.762299 5.164401 5.766573 5.668462 7.115498 4.742177 9.066607 2.490867 3.732702 3.752603 4.965205 0.000000 4.419582 4.443342 4.297540 5.640929 6.967028 4.755747 8.313732 7.420564 2.179067 2.766686 4.228120 3.472327 1.093730 5.149669 4.691951 4.529620 5.727779 5.777263 6.033151 6.520052 6.219540 7.900283 5.046224 9.722450 2.475424 2.509509 3.040358 4.758666 1.772906 0.000000 3.100461 5.540241 5.225374 6.924734 6.853571 4.776956 8.982940 8.292322 2.183375 2.815286 4.256362 2.819713 1.093856 5.180886 5.133898 4.058871 4.918553 4.611388 6.133164 6.964815 7.003943 8.331787 6.092713 10.429626 3.059967 3.129971 2.557228 4.423344 1.767086 1.770143 0.000000 5.614224 5.612970 7.165600 7.621752 7.392581 6.285449 9.281976 8.697201 4.257845 2.794035 2.180036 5.072666 5.206271 1.095926 2.793912 5.936263 6.839251 6.770742 6.979563 7.610523 7.637806 8.732276 6.933499 10.563456 4.441495 2.568179 3.082116 3.064336 6.198710 5.071212 5.414626 0.000000 5.419543 6.117283 7.697744 8.253317 6.762515 6.165609 9.143010 8.805897 4.775494 3.477881 2.181487 5.092542 6.012764 1.093876 2.769366 5.704981 6.320303 6.232088 6.640195 7.441244 7.765119 8.421523 7.385214 10.378943 4.989472 3.760385 3.703690 2.487785 6.917017 6.162768 6.172036 1.767930 0.000000 4.614047 6.516257 7.750492 8.615741 7.338943 6.319083 9.933887 9.486125 4.206987 2.748721 2.185625 4.627033 5.131279 1.094317 3.487283 5.593558 6.198075 5.813773 7.105134 8.034217 8.316248 9.176648 7.734419 11.272461 4.758224 3.068925 2.473581 2.498029 6.138264 5.283660 5.026800 1.769594 1.768904 0.000000 5.412468 4.071775 5.845257 6.165855 4.851459 4.443666 6.682966 6.384848 4.132928 3.500981 2.175758 4.396361 5.589468 2.725282 1.093733 4.517445 5.364995 5.826343 4.612705 5.150683 5.440240 6.045855 5.268955 7.884152 3.817220 3.792258 4.315021 2.511596 6.218524 5.780309 6.144536 3.070229 2.515426 3.740378 0.000000 5.528225 3.098861 4.950381 5.139440 5.547268 4.439419 6.710824 6.070904 3.415638 2.792803 2.180682 4.257073 4.615871 2.833186 1.095940 4.664150 5.840065 6.297974 4.921587 5.218660 5.082859 6.307673 4.443591 7.973522 2.924052 2.614046 3.789941 3.062740 5.287668 4.521387 5.310481 2.659257 3.192691 3.834755 1.769039 0.000000 4.517344 2.681648 4.165743 4.835217 3.808728 2.826946 5.599291 5.179480 2.832665 2.856188 2.191224 3.106753 4.281374 3.486572 1.091246 3.114129 4.240163 4.906094 3.238270 3.803703 4.048973 4.937579 3.775897 6.947001 2.275506 3.251087 3.846703 2.470406 4.716919 4.573662 5.002831 3.823447 3.749678 4.341330 1.761146 1.768063 0.000000 3.622340 6.004331 5.692664 7.385181 2.477316 2.834092 6.327308 6.615682 4.770877 5.677398 5.498910 3.366934 5.691527 6.836947 5.574501 2.216078 1.078567 2.164037 2.947799 4.365391 5.564119 5.057018 6.066402 7.542846 4.879108 6.640133 5.984000 4.700081 5.481318 6.671379 5.945479 7.671895 7.025598 7.085274 5.864481 6.490430 4.788026 0.000000 4.303905 2.615267 2.066820 3.853086 3.159793 1.006959 4.588486 4.106355 2.828023 4.118696 4.438903 2.656676 3.577935 5.956762 3.982411 2.064538 3.323101 4.335695 2.046307 2.550541 2.797427 3.907426 2.576534 6.035315 2.160300 4.576704 4.911059 4.413442 3.240621 4.145458 4.447907 6.308070 6.463206 6.514940 4.732231 4.341407 2.988536 3.728451 0.000000 2.459547 7.577867 7.339831 9.206688 4.930808 4.658877 8.831498 8.948871 5.001568 5.561518 5.567602 3.555333 5.663868 6.586205 6.309485 3.363979 2.196658 1.079091 5.266684 6.735751 7.763133 7.599674 7.907255 10.111403 5.632827 6.637401 5.362782 4.618799 5.692656 6.724471 5.418103 7.540992 6.868689 6.413538 6.662487 7.262190 5.887648 2.639938 5.368053 0.000000 7.771965 5.221905 5.261078 5.581591 2.711895 4.183344 2.140936 3.256628 7.105928 7.977605 7.498660 6.521397 8.141285 8.808039 6.479018 5.279374 5.528398 6.870130 2.860212 2.227420 3.262381 1.077418 4.715861 2.851794 6.389824 8.484984 8.831486 7.214159 7.810302 8.676054 8.944274 9.268521 8.767788 9.581613 6.458756 6.967023 5.497862 4.927501 4.597608 7.530227 0.000000 10.447024 6.106035 5.801727 5.117365 5.988360 6.528773 2.093561 2.738288 9.072677 10.046995 9.834776 8.928717 9.769281 11.122406 8.605747 7.890429 8.487581 9.837598 5.564149 4.188053 3.894884 3.199638 5.096496 1.090573 8.123850 10.233604 11.026806 9.865563 9.274203 10.009875 10.749911 11.292491 11.209767 12.002871 8.731542 8.678708 7.662668 8.046081 6.401948 10.617288 3.567953 0.000000 10.487864 5.742727 6.088491 5.051805 5.938553 6.617168 2.089967 2.698926 8.968951 9.702586 9.279201 8.931569 9.853088 10.414754 7.906751 7.969281 8.647606 9.973589 5.579652 4.202008 3.877952 3.225757 5.052067 1.090145 7.977258 9.830130 10.735392 9.381249 9.544594 10.022249 10.853941 10.526564 10.378526 11.376699 7.863173 7.919605 7.093403 8.273365 6.558397 10.787481 3.609733 1.780463 0.000000 10.129132 6.355987 6.407548 5.951205 5.201400 6.326492 2.078238 3.303608 9.064158 9.912362 9.457247 8.731641 9.988811 10.687638 8.222358 7.583906 7.989416 9.341839 5.119652 3.960996 4.189897 2.637970 5.615169 1.088940 8.185063 10.226722 10.866800 9.354291 9.603914 10.342806 10.907287 10.974292 10.620863 11.570958 8.155192 8.461197 7.309249 7.422868 6.467674 10.034947 2.525445 1.782345 1.781931 0.000000 C16H20F3N3OS 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 0 0 0 0 0 0 0 0 339.2509095999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;6;7;8;5;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8408,1.4494,.7134;-1.1623,-2.0152,.0005;-1.4751,-1.1712,1.9762;-2.9162,-2.5814,1.1556;-.9203,2.4899,-1.0659;-.0491,.9756,.4067;-4.5642,.6209,-.5366;-4.1869,-.528,.0461;2.3004,-.9385,.8026;3.1673,-1.6444,-.265;2.8821,-1.2548,-1.7255;2.3373,.5612,.6591;2.6942,-1.3951,2.2193;3.8479,-1.9928,-2.662;1.4249,-1.5188,-2.1269;1.2923,1.4245,.4294;1.6876,2.7932,.2747;3.0324,2.9541,.4007;-1.0573,1.5097,-.3467;-2.3878,.843,-.2464;-2.8768,-.4069,.2281;-3.5269,1.4624,-.7337;-2.1309,-1.5546,.833;-5.966,.829,-.8702;1.2656,-1.2487,.6329;3.0284,-2.7271,-.1499;4.2236,-1.4456,-.0443;3.0686,-.1793,-1.8276;2.0542,-.9316,2.9743;2.6041,-2.4812,2.3113;3.7291,-1.1209,2.4436;3.6944,-3.0765,-2.6054;3.6963,-1.6898,-3.7021;4.8909,-1.7888,-2.4013;1.268,-1.2865,-3.1841;1.1614,-2.5713,-1.9728;.7251,-.9106,-1.5515;.9914,3.5893,.0628;-.2706,.2171,1.0308;3.6026,3.8677,.3333;-3.6282,2.4288,-1.1993;-6.566,.8279,.0405;-6.3056,.0303,-1.5299;-6.065,1.7891,-1.3744; 0.3415983 0.1393521 0.1226447 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= 675 675 675 675 675 MxSgAt= 44 MxSgA2= 44. 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= 656 RedAO= T EigKep= 1.68D-06 NBF= 656 NBsUse= 654 1.00D-06 EigRej= 7.13D-07 NBFU= 654 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= 675 675 675 675 675 MxSgAt= 44 MxSgA2= 44. 1 -1.31431854e+00 4.32871143e-01 2.66355160e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014339210 -0.004050788 0.002152291 0.013484988 0.008307005 -0.003710775 0.007743649 -0.012269050 0.008409421 -0.004504644 -0.005135404 -0.012265755 0.000755130 0.013875863 0.010753853 0.001442766 -0.005169806 -0.002936050 -0.010411836 0.005454663 0.003892912 -0.005861821 -0.008543810 -0.016255571 -0.002585625 0.000004818 -0.001951348 0.002599777 -0.002389215 -0.001630691 0.000931090 0.001236530 0.001028979 -0.000442680 -0.002644439 -0.005709748 -0.000866833 -0.004783279 -0.000253346 0.003602534 0.001594122 -0.000731674 -0.003658085 0.002340671 -0.001331002 0.000496783 0.001581341 0.003153704 -0.005829984 0.002574327 0.002185139 -0.000375357 0.004397242 0.009450458 -0.004475861 -0.005973480 -0.006616286 0.003924344 -0.000102612 0.001995119 0.009945140 -0.002127973 0.001231270 -0.000715949 0.006400268 0.010445189 -0.009913482 0.005423246 0.004420625 -0.008208377 0.002379389 0.000064800 -0.000747814 0.000324330 -0.000041312 0.000069156 -0.000234457 -0.001221117 0.000361499 -0.000081446 0.000655494 -0.000138718 0.000168566 0.000769515 -0.001869146 -0.000279634 0.000835990 0.000326339 -0.000723881 -0.001950236 0.001580839 -0.000065454 0.001224464 -0.000282963 -0.001155481 -0.001954687 0.000092507 0.002158173 -0.000322267 0.001471441 -0.000964315 0.001293562 0.000628465 0.001985876 -0.000341819 -0.000009243 -0.001363399 -0.001606536 -0.001506752 -0.000718581 0.000650636 -0.001567413 0.000541892 -0.001017277 -0.000825137 -0.001838039 -0.003324424 0.000766307 0.000105485 0.000752939 0.000621229 0.000100301 0.000105300 -0.000522859 -0.002216362 0.000198504 0.000182744 0.000434050 -0.002122847 -0.000045358 0.001442745 0.001624602 0.016255571 0.004613599 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1559.35421228078 -1559.35421291854 -0.000000637758 -1559.35421291600 0.000000002543 -1559.35421292679 -0.000000010798 -1559.35421292710 -0.000000000305 -1559.35421292774 -0.000000000647 -1559.35421292750 0.000000000241 -1559.35421292748 0.000000000028 -1559.35421292752 -0.000000000049 -1559.35421292760 -0.000000000072 -1559.35421293 10 1.554303078722e+03 -8.433647656857e+03 2.935603710595e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323683051 LenY= 11323219971 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) PT116211.800S 2022-01-12T16:52:12.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S F F F O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.204958 -0.026596 -0.062140 -0.074324 -0.315718 -0.060884 0.155930 -0.220129 0.136515 -0.581651 0.272255 0.353455 -0.553370 -0.666626 -0.567640 0.151546 0.208596 -0.496344 -0.596303 1.089843 -0.844275 -0.153776 0.247407 -0.268830 0.126891 0.142366 0.145003 0.146985 0.143828 0.144099 0.158130 0.135535 0.136499 0.134729 0.133949 0.140102 0.143720 0.149921 0.259678 0.160000 0.150271 0.183765 0.186945 0.155602 -0.00000 -88.87369 -24.73242 -24.73194 -24.72916 -19.09940 -14.43365 -14.37050 -14.36051 -10.45292 -10.29594 -10.24612 -10.24376 -10.24166 -10.21926 -10.21253 -10.20245 -10.19759 -10.19077 -10.17487 -10.16752 -10.16611 -10.16423 -10.15236 -10.14917 -7.95992 -5.92284 -5.91913 -5.91582 -1.33789 -1.25233 -1.24579 -1.09847 -1.05493 -0.95298 -0.89340 -0.87937 -0.83219 -0.82284 -0.78067 -0.77965 -0.74632 -0.72218 -0.71556 -0.68079 -0.67933 -0.67162 -0.63855 -0.62751 -0.62038 -0.61684 -0.60214 -0.59187 -0.57082 -0.55933 -0.55222 -0.53146 -0.51676 -0.51496 -0.49954 -0.49361 -0.49245 -0.47067 -0.46663 -0.45995 -0.45107 -0.45041 -0.44954 -0.44492 -0.43976 -0.43514 -0.43476 -0.42922 -0.42490 -0.41517 -0.40954 -0.40103 -0.39764 -0.39335 -0.38118 -0.37136 -0.36774 -0.35779 -0.35289 -0.34181 -0.33951 -0.32175 -0.31882 -0.31510 -0.30778 -0.30024 -0.28586 -0.27401 -0.24367 -0.22279 -0.04733 -0.03514 -0.01667 -0.01146 0.00312 0.00923 0.01493 0.01767 0.01947 0.02416 0.03022 0.03153 0.03615 0.04130 0.04318 0.04518 0.04793 0.05176 0.05415 0.05553 0.06067 0.06481 0.06710 0.07150 0.07373 0.07578 0.07747 0.08396 0.08862 0.09082 0.09297 0.09446 0.09921 0.10181 0.10639 0.10990 0.11073 0.11617 0.11802 0.12000 0.12661 0.12840 0.13381 0.13542 0.13986 0.14176 0.14347 0.14982 0.15015 0.15190 0.15592 0.15684 0.16222 0.16331 0.16618 0.16709 0.17122 0.17368 0.17730 0.18071 0.18278 0.18487 0.18598 0.18929 0.19222 0.19335 0.19462 0.19844 0.20579 0.20651 0.20826 0.21063 0.21301 0.21641 0.21902 0.22230 0.22391 0.22539 0.22846 0.23141 0.23587 0.23703 0.23922 0.24273 0.24403 0.24672 0.24988 0.25379 0.25572 0.25944 0.26349 0.26661 0.26846 0.27103 0.27305 0.27796 0.28028 0.28167 0.28444 0.29139 0.29238 0.29530 0.29723 0.30470 0.30887 0.31496 0.31709 0.32102 0.32601 0.33055 0.33270 0.33724 0.33956 0.34279 0.34391 0.34852 0.35307 0.35739 0.35803 0.36259 0.37030 0.37281 0.37703 0.38088 0.38673 0.39185 0.39551 0.39902 0.40425 0.40837 0.41885 0.42360 0.42551 0.43227 0.43764 0.43863 0.44435 0.44812 0.45030 0.45607 0.46498 0.46869 0.47369 0.48264 0.48566 0.49365 0.49687 0.50144 0.50299 0.51120 0.51711 0.51914 0.52283 0.52671 0.53928 0.54262 0.55448 0.56452 0.57142 0.57533 0.58592 0.58742 0.59039 0.59260 0.59661 0.60224 0.61163 0.61899 0.62703 0.63170 0.63470 0.64424 0.64795 0.65371 0.65642 0.66250 0.66781 0.67507 0.67774 0.68789 0.69024 0.69524 0.69682 0.70282 0.70372 0.70724 0.71057 0.72060 0.72558 0.73022 0.73439 0.73938 0.74272 0.74953 0.75921 0.76774 0.76960 0.77658 0.78161 0.78291 0.78544 0.79619 0.79654 0.80066 0.80477 0.81549 0.82634 0.82834 0.83986 0.84213 0.84606 0.85474 0.86054 0.87328 0.87843 0.89175 0.89668 0.89927 0.90556 0.91333 0.91782 0.92969 0.94229 0.94342 0.95710 0.96758 0.97322 0.97705 0.98886 0.98925 1.00051 1.01199 1.02249 1.03620 1.04014 1.04914 1.05240 1.06472 1.07740 1.08589 1.08854 1.10029 1.10279 1.11788 1.12142 1.12705 1.14427 1.16226 1.17465 1.17641 1.18785 1.19182 1.20408 1.21497 1.23160 1.24374 1.24798 1.25603 1.27162 1.28433 1.30103 1.30632 1.31745 1.34319 1.34778 1.36268 1.37578 1.37971 1.38617 1.39142 1.40606 1.41078 1.43209 1.43980 1.44559 1.45077 1.45598 1.46302 1.46811 1.46891 1.47404 1.48210 1.48440 1.50100 1.50431 1.50467 1.52007 1.52172 1.52538 1.52980 1.53232 1.53649 1.54705 1.55355 1.56087 1.56908 1.58454 1.59366 1.60222 1.61276 1.61433 1.61877 1.62109 1.62823 1.63573 1.64132 1.64498 1.64623 1.65331 1.65878 1.66624 1.67293 1.67422 1.68767 1.69383 1.69886 1.71655 1.71935 1.73004 1.74045 1.74888 1.75417 1.75563 1.76421 1.76530 1.76922 1.77739 1.78256 1.79096 1.80487 1.81039 1.81937 1.82991 1.83786 1.85179 1.86046 1.87050 1.87733 1.88636 1.89763 1.91061 1.91991 1.92683 1.94796 1.95112 1.96385 1.96954 1.98689 1.99556 2.00147 2.01489 2.02867 2.03821 2.04140 2.05207 2.05704 2.06376 2.06806 2.07655 2.09391 2.10866 2.11777 2.13025 2.13758 2.14276 2.14324 2.15253 2.16353 2.17344 2.17873 2.19611 2.19775 2.22098 2.22709 2.25627 2.26452 2.27332 2.29575 2.30833 2.32505 2.34874 2.35257 2.37491 2.38151 2.41068 2.42065 2.42412 2.43114 2.44137 2.45136 2.46767 2.47324 2.48213 2.48445 2.49507 2.50492 2.50962 2.52193 2.52508 2.54332 2.55235 2.55474 2.55827 2.56826 2.57366 2.58809 2.60985 2.61885 2.63268 2.64266 2.65377 2.66168 2.66883 2.68597 2.70275 2.71236 2.71375 2.72530 2.73283 2.73957 2.74937 2.76064 2.76824 2.77376 2.77516 2.78497 2.80296 2.80581 2.82465 2.83222 2.83702 2.84594 2.86614 2.89600 2.89654 2.91251 2.91970 2.92824 2.93877 2.95500 2.96182 2.96541 2.97446 2.99067 3.00055 3.00931 3.01733 3.02368 3.03990 3.05245 3.06349 3.08420 3.11262 3.13069 3.15791 3.18662 3.19266 3.20122 3.20835 3.24937 3.28455 3.32725 3.34155 3.36664 3.37170 3.39950 3.43394 3.47474 3.51749 3.52631 3.56811 3.60166 3.63054 3.67497 3.69956 3.70053 3.70775 3.73569 3.74823 3.75750 3.76229 3.77118 3.78266 3.79165 3.79585 3.79761 3.80923 3.81848 3.83037 3.84000 3.84994 3.87606 3.87866 3.89294 3.93747 3.96696 3.99307 4.00034 4.02285 4.04271 4.08478 4.11497 4.13341 4.15000 4.16300 4.16657 4.23606 4.24809 4.29987 4.31308 4.36731 4.44838 4.54399 4.73265 4.87533 4.91836 4.96127 4.97529 5.10512 5.12469 5.29294 5.42730 5.81273 6.30915 6.35718 6.38882 6.40576 6.41679 6.49969 6.50912 6.69867 6.79327 8.05111 17.33256 17.51579 17.55566 23.54704 23.63319 23.73501 23.82787 23.84775 23.87314 23.88945 23.89934 23.93177 23.93590 23.97718 23.99387 24.01956 24.09656 24.10081 24.18055 35.48780 35.56815 35.65920 50.05922 66.74555 66.76980 66.82607 189.23261 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 37 38 39 40 41 42 43 44 S F F F O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.127329 -0.034761 -0.073734 -0.066098 -0.313904 -0.042520 0.135885 -0.208915 0.196257 -0.727192 0.233251 0.258286 -0.486531 -0.631802 -0.581081 0.240568 0.266180 -0.515765 -0.595733 0.943574 -0.822366 -0.168811 0.277310 -0.259650 0.120853 0.142355 0.144632 0.161060 0.148377 0.144947 0.154605 0.136893 0.136897 0.135794 0.133547 0.141185 0.152521 0.151324 0.250944 0.163735 0.153931 0.185529 0.188156 0.157597 -0.00000 -1.41378995e+00 3.57956069e-01 -9.48109992e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5935 0.9098 -0.2410 3.7147 -121.1868 -153.1058 -154.0072 -12.1917 8.4463 1.8175 21.5798 -10.3392 -11.2406 -12.1917 8.4463 1.8175 -245.4022 -13.4215 12.2202 -0.9463 71.8057 -43.4778 -31.0654 -16.5002 11.2569 -1.0721 -7115.6978 -2539.4068 -1505.8723 -245.8331 263.5993 115.5073 -34.7453 -21.6402 -54.0601 -1728.6778 -1623.3923 -727.3974 -67.4501 22.9560 3.1236 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1559.3542129 2.02E-9 3.23E-6 16.1690404,-7.5120479,-8.6569925,-10.5243641,-0.3743568,-3.0468727 C01 [X(C16H20F3N3O1S1)] -1.4231791 0.3273365 -0.0577559 -0.000008219 0.000002674 0.000002733 -0.000005827 -0.000006641 0.000001923 0.000000980 -0.000005558 0.000000656 -0.000000106 -0.000004768 0.000000431 0.000000969 -0.000004818 -0.000003973 0.000003808 -0.000000274 -0.000001885 -0.000007402 -0.000007354 -0.000001756 0.000003060 0.000007639 0.000003885 -0.000001506 0.000000749 -0.000002395 -0.000000089 -0.000001088 -0.000001071 0.000000802 0.000000503 0.000000544 0.000006318 0.000003117 0.000001371 -0.000000924 0.000000127 0.000001124 0.000001116 0.000000624 -0.000000083 -0.000000061 -0.000000720 -0.000000087 -0.000003160 -0.000000788 0.000004153 -0.000002750 0.000000110 -0.000004780 0.000007178 -0.000002640 -0.000003023 -0.000000703 0.000003660 0.000006098 -0.000006210 -0.000009706 0.000002125 0.000003867 -0.000000761 -0.000001810 0.000007500 0.000007630 -0.000005949 0.000007763 0.000015494 -0.000002191 -0.000001549 -0.000001166 0.000002851 -0.000000295 0.000001266 0.000000231 0.000000580 0.000000747 0.000000298 -0.000000263 -0.000000405 0.000000041 -0.000000236 -0.000000352 -0.000000230 0.000000860 0.000000164 0.000000503 -0.000000229 0.000000185 0.000001088 0.000000103 0.000000798 0.000000668 -0.000000158 -0.000000263 0.000000380 -0.000000318 -0.000000606 -0.000000381 -0.000000608 0.000000138 -0.000000153 -0.000000122 -0.000000542 -0.000000535 0.000000220 -0.000000151 0.000000528 -0.000000650 -0.000000913 0.000000198 0.000000328 0.000001792 0.000000767 -0.000000502 0.000000832 0.000001166 -0.000002510 0.000002545 0.000000499 -0.000000806 0.000000271 -0.000001719 -0.000000556 -0.000000085 -0.000000865 0.000000514 -0.000000998 -0.000000182 -0.000000205 -0.000000469 -0.000001197 339.2509095999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;6;7;8;5;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4043,-.6297,2.5602;-.5792,-.7432,-2.0941;-1.3765,-2.2762,-.7797;-2.3382,-1.8749,-2.691;-1.1183,1.782,1.7562;-.1983,-.1872,1.0515;-4.3259,.943,-.7054;-3.8152,-.0276,-1.4792;2.405,-1.4073,.0146;3.5613,-.7218,-.7488;3.4402,.8018,-.9226;2.1493,-.761,1.3517;2.652,-2.9217,.1406;4.6773,1.3455,-1.6494;2.155,1.206,-1.6569;.9976,-.164,1.807;1.1168,.4185,3.1109;2.3596,.2458,3.6361;-1.161,.7836,1.0502;-2.3204,.5697,.1366;-2.6065,-.2635,-.9816;-3.4703,1.3316,.264;-1.7441,-1.2847,-1.6547;-5.6676,1.4413,-.9723;1.4995,-1.2703,-.583;3.6358,-1.19,-1.7388;4.5026,-.9464,-.2318;3.411,1.2515,.0768;1.8159,-3.4166,.641;2.778,-3.3735,-.8475;3.5563,-3.1221,.7224;4.7474,.933,-2.6623;4.6354,2.4351,-1.7367;5.5984,1.0863,-1.1183;2.1255,2.2877,-1.8157;2.0967,.7218,-2.6384;1.2598,.9337,-1.0954;.3126,.9471,3.598;-.3535,-1.0135,.4974;2.7288,.5759,4.5948;-3.6954,2.1073,.977;-6.3929,.638,-.8382;-5.7212,1.812,-1.9961;-5.883,2.2509,-.2766; Gaussian 16 GINC-GASCONES APULGAR Optimization penthiopyrad_2 CONF23 gas EM64L-G16RevC.01 126 C1[X(C16H20F3N3OS)] 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 0 0 0 0 0 0 0 0 339.2509095999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;6;7;8;5;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4043,-.6297,2.5602;-.5792,-.7432,-2.0941;-1.3765,-2.2762,-.7797;-2.3382,-1.8749,-2.691;-1.1183,1.782,1.7562;-.1983,-.1872,1.0515;-4.3259,.943,-.7054;-3.8152,-.0276,-1.4792;2.405,-1.4073,.0146;3.5613,-.7218,-.7488;3.4402,.8018,-.9226;2.1493,-.761,1.3517;2.652,-2.9217,.1406;4.6773,1.3455,-1.6494;2.155,1.206,-1.6569;.9976,-.164,1.807;1.1168,.4185,3.1109;2.3596,.2458,3.6361;-1.161,.7836,1.0502;-2.3204,.5697,.1366;-2.6065,-.2635,-.9816;-3.4703,1.3316,.264;-1.7441,-1.2847,-1.6547;-5.6676,1.4413,-.9723;1.4995,-1.2703,-.583;3.6358,-1.19,-1.7388;4.5026,-.9464,-.2318;3.411,1.2515,.0768;1.8159,-3.4166,.641;2.778,-3.3735,-.8475;3.5563,-3.1221,.7224;4.7474,.933,-2.6623;4.6354,2.4351,-1.7367;5.5984,1.0863,-1.1183;2.1255,2.2877,-1.8157;2.0967,.7218,-2.6384;1.2598,.9337,-1.0954;.3126,.9471,3.598;-.3535,-1.0135,.4974;2.7288,.5759,4.5948;-3.6954,2.1073,.977;-6.3929,.638,-.8383;-5.7212,1.812,-1.9961;-5.883,2.2509,-.2766; Optimization penthiopyrad_2 CONF23 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 37 38 39 40 41 42 43 44 32 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 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 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C2/penthiopyrad_2/gas/CONF23/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 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 17 17 18 19 20 20 21 22 24 24 24 12 18 23 23 23 19 16 19 39 8 22 24 21 10 12 13 25 11 26 27 14 15 28 16 29 30 31 32 33 34 35 36 37 17 18 38 40 20 21 22 23 41 42 43 44 1.7471 1.7365 1.3577 1.3726 1.3323 1.2235 1.4147 1.3672 1.007 1.3423 1.3501 1.4559 1.3283 1.5458 1.507 1.5396 1.0935 1.5383 1.0977 1.0972 1.5344 1.5344 1.0963 1.3749 1.0929 1.0937 1.0939 1.0959 1.0939 1.0943 1.0937 1.0959 1.0912 1.433 1.3602 1.0786 1.0791 1.4915 1.4235 1.3852 1.4965 1.0774 1.0906 1.0901 1.0889 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 12 16 16 19 8 8 22 7 10 10 10 12 12 13 9 9 9 11 11 26 10 10 10 14 14 15 1 1 9 9 9 9 29 29 30 11 11 11 32 32 33 11 11 11 35 35 36 6 6 12 16 16 18 1 1 17 5 5 6 19 19 21 8 8 20 7 7 20 2 2 2 3 3 4 7 7 7 42 42 43 1 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 18 19 39 39 22 24 24 21 12 13 25 13 25 25 11 26 27 26 27 27 14 15 28 15 28 28 9 16 16 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 12 17 17 18 38 38 17 40 40 6 20 20 21 22 22 20 23 23 20 41 41 3 4 21 4 21 21 42 43 44 43 44 44 91.9646 125.7365 115.9555 118.2686 112.3929 119.4988 128.108 104.9904 112.0204 110.892 107.096 112.1164 106.898 107.4995 115.8571 107.8809 108.5565 109.0207 108.8792 106.2247 109.9388 112.3895 107.7776 110.8132 107.9351 107.816 121.6037 109.8815 128.4767 111.1095 110.5413 110.8756 108.348 107.8194 108.0311 110.8518 111.0905 111.3946 107.675 107.7911 107.877 110.646 110.9053 112.0359 107.7827 107.4185 107.8744 121.6116 124.2585 114.0841 112.0707 123.2329 124.6848 111.9907 119.9216 128.0871 123.662 119.842 116.4913 136.1631 120.6618 103.1445 111.9124 118.496 129.5609 107.5586 123.3624 129.0777 105.346 107.91 111.5834 107.1737 111.1344 113.2743 109.7684 109.5061 108.644 109.4634 109.7248 109.7189 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 18 18 12 12 19 19 39 39 16 16 39 39 22 24 8 8 24 24 8 8 8 22 22 22 7 7 12 12 12 13 13 13 25 25 25 10 10 13 13 25 25 10 10 10 12 12 12 25 25 25 9 9 9 26 26 26 27 27 27 10 10 10 15 15 15 28 28 28 10 10 10 14 14 14 28 28 28 1 1 9 9 6 6 12 12 16 16 38 38 5 5 6 6 19 19 22 22 19 19 21 21 8 8 8 20 20 20 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 12 12 18 18 16 16 16 16 19 19 19 19 8 8 22 22 22 22 24 24 24 24 24 24 21 21 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 9 16 17 40 12 17 12 17 5 20 5 20 21 21 20 41 20 41 42 43 44 42 43 44 20 23 11 26 27 11 26 27 11 26 27 1 16 1 16 1 16 29 30 31 29 30 31 29 30 31 14 15 28 14 15 28 14 15 28 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 6 17 6 17 18 38 18 38 1 40 1 40 21 22 21 22 8 23 8 23 7 41 7 41 2 3 4 2 3 4 177.0772 -0.8572 0.5849 -179.674 -148.875 33.7336 33.4591 -143.9323 -2.8482 177.9396 174.7689 -4.4432 0.2982 -179.4976 -0.3744 179.2438 179.3997 -0.9821 62.7302 -57.4648 -177.2858 -117.0298 122.7752 2.9542 -0.1083 -178.2847 -53.0569 -175.5303 69.762 -179.1481 58.3785 -56.3292 63.8426 -58.6308 -173.3385 -57.3888 120.1297 68.0324 -114.4492 -174.4073 3.1111 -177.5 -57.1686 62.6118 56.4623 176.7937 -63.4259 -60.7385 59.5929 179.3733 177.9501 -58.1158 60.5427 -60.181 63.7531 -177.5885 55.3014 179.2355 -62.1061 63.2913 -177.0307 -56.7346 -61.5547 58.1233 178.4194 -179.3993 -59.7212 60.5748 -176.7435 -57.1866 63.4144 -53.2966 66.2604 -173.1387 64.6206 -175.8225 -55.2215 -176.7034 0.9351 5.544 -176.8175 177.0486 -4.1387 -0.5182 178.2945 -0.1599 -179.8748 -178.9522 1.3329 164.5048 -13.1013 -16.2512 166.1427 -177.9916 -0.0704 -0.1061 177.8151 178.5746 -1.0146 0.277 -179.3122 120.3733 -122.3656 -1.6433 -57.4321 59.829 -179.4488 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00018 0.00143 0.00205 0.00278 0.00285 0.00313 0.00360 0.00475 0.00535 0.00622 0.00703 0.00881 0.01073 0.01290 0.01482 0.01501 0.01683 0.01807 0.02241 0.02855 0.03507 0.03700 0.03906 0.04084 0.04279 0.04419 0.04497 0.04516 0.04578 0.04596 0.04626 0.04665 0.04713 0.04773 0.04859 0.04979 0.05035 0.05307 0.05801 0.05995 0.06063 0.07584 0.09510 0.10095 0.10512 0.11319 0.11798 0.11916 0.12168 0.12317 0.12699 0.13231 0.13310 0.13511 0.13649 0.14047 0.14337 0.14751 0.15010 0.15069 0.15846 0.15883 0.17487 0.17658 0.18070 0.18146 0.18497 0.18944 0.19240 0.19355 0.20283 0.21396 0.21893 0.22698 0.23164 0.23419 0.23928 0.24265 0.24703 0.26149 0.26399 0.26484 0.28021 0.28448 0.29419 0.29703 0.31157 0.31318 0.31968 0.32230 0.32539 0.32672 0.32809 0.32924 0.32993 0.33093 0.33195 0.33249 0.33743 0.33815 0.33850 0.34016 0.34076 0.34157 0.34461 0.34890 0.35212 0.36570 0.36900 0.37009 0.37364 0.37448 0.37784 0.38835 0.40397 0.42024 0.43009 0.46676 0.47502 0.47941 0.48005 0.50824 0.51585 0.56075 0.65957 0.78909 Angle between quadratic step and forces= 75.50 degrees. 1 2 0.00013748 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 3.30160 3.28155 2.56565 2.59377 2.51777 2.31205 2.67340 2.58370 1.90288 2.53660 2.55138 2.75124 2.51009 2.92118 2.84777 2.90943 2.06644 2.90690 2.07432 2.07348 2.89959 2.89951 2.07171 2.59810 2.06526 2.06685 2.06709 2.07100 2.06713 2.06796 2.06686 2.07103 2.06216 2.70803 2.57036 2.03820 2.03919 2.81861 2.69008 2.61774 2.82793 2.03602 2.06088 2.06008 2.05780 1.60508 2.19452 2.02381 2.06418 1.96163 2.08565 2.23591 1.83243 1.95512 1.93543 1.86918 1.95680 1.86572 1.87622 2.02209 1.88288 1.89467 1.90277 1.90030 1.85397 1.91879 1.96157 1.88107 1.93406 1.88382 1.88174 2.12239 1.91779 2.24234 1.93923 1.92931 1.93514 1.89103 1.88180 1.88550 1.93473 1.93889 1.94420 1.87928 1.88131 1.88281 1.93114 1.93566 1.95540 1.88116 1.87481 1.88276 2.12252 2.16872 1.99114 1.95600 2.15082 2.17616 1.95461 2.09303 2.23554 2.15831 2.09164 2.03316 2.37649 2.10595 1.80021 1.95324 2.06815 2.26126 1.87725 2.15308 2.25283 1.83864 1.88338 1.94750 1.87053 1.93966 1.97701 1.91582 1.91124 1.89620 1.91050 1.91506 1.91496 3.09058 -0.01496 0.01021 -3.13590 -2.59836 0.58876 0.58397 -2.51209 -0.04971 3.10563 3.05029 -0.07755 0.00520 -3.13282 -0.00653 3.12839 3.13112 -0.01714 1.09485 -1.00295 -3.09422 -2.04256 2.14283 0.05156 -0.00189 -3.11166 -0.92602 -3.06358 1.21758 -3.12672 1.01890 -0.98313 1.11426 -1.02330 -3.02533 -1.00162 2.09666 1.18739 -1.99751 -3.04398 0.05430 -3.09796 -0.99778 1.09278 0.98545 3.08563 -1.10699 -1.06009 1.04009 3.13065 3.10582 -1.01431 1.05667 -1.05036 1.11270 -3.09950 0.96519 3.12825 -1.08396 1.10464 -3.08977 -0.99021 -1.07433 1.01444 3.11401 -3.13111 -1.04233 1.05723 -3.08476 -0.99809 1.10679 -0.93020 1.15646 -3.02184 1.12784 -3.06868 -0.96380 -3.08406 0.01632 0.09676 -3.08605 3.09008 -0.07223 -0.00904 3.11183 -0.00279 -3.13941 -3.12330 0.02326 2.87115 -0.22866 -0.28364 2.89974 -3.10654 -0.00123 -0.00185 3.10346 3.11672 -0.01771 0.00484 -3.12959 2.10091 -2.13568 -0.02868 -1.00238 1.04421 -3.13197 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 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0.00000 -0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00004 -0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00004 0.00002 0.00003 0.00005 0.00001 0.00015 0.00010 0.00001 -0.00004 -0.00009 -0.00013 0.00005 0.00009 -0.00009 -0.00003 -0.00014 -0.00008 0.00026 0.00027 0.00028 0.00032 0.00032 0.00033 0.00001 -0.00000 0.00002 0.00003 0.00002 0.00001 0.00002 0.00002 -0.00000 0.00001 0.00000 0.00009 0.00015 0.00010 0.00016 0.00010 0.00016 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 -0.00002 -0.00002 -0.00002 0.00003 0.00003 0.00002 0.00002 0.00003 0.00002 0.00003 0.00003 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00005 -0.00005 -0.00000 0.00001 -0.00000 -0.00004 -0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00008 0.00006 -0.00004 0.00010 0.00006 0.00008 -0.00006 -0.00004 -0.00001 -0.00008 0.00008 0.00002 -0.00010 -0.00008 -0.00013 -0.00011 -0.00009 -0.00014 -0.00002 -0.00002 -0.00004 0.00003 0.00001 -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 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00005 -0.00000 -0.00004 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00004 -0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00004 0.00002 0.00003 0.00005 0.00001 0.00015 0.00010 0.00001 -0.00004 -0.00009 -0.00013 0.00005 0.00009 -0.00009 -0.00003 -0.00014 -0.00008 0.00026 0.00027 0.00028 0.00032 0.00032 0.00033 0.00001 -0.00000 0.00002 0.00003 0.00002 0.00001 0.00002 0.00002 -0.00000 0.00001 0.00000 0.00009 0.00015 0.00010 0.00016 0.00010 0.00016 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 -0.00002 -0.00002 -0.00002 0.00003 0.00003 0.00002 0.00002 0.00003 0.00002 0.00003 0.00003 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00005 -0.00005 -0.00000 0.00001 -0.00000 -0.00004 -0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00008 0.00006 -0.00004 0.00010 0.00006 0.00008 -0.00006 -0.00004 -0.00001 -0.00008 0.00008 0.00002 -0.00010 -0.00008 -0.00013 -0.00011 -0.00009 -0.00014 3.30158 3.28153 2.56561 2.59380 2.51778 2.31204 2.67339 2.58370 1.90288 2.53659 2.55138 2.75124 2.51009 2.92117 2.84778 2.90943 2.06644 2.90690 2.07432 2.07348 2.89959 2.89951 2.07171 2.59811 2.06526 2.06685 2.06709 2.07100 2.06712 2.06796 2.06686 2.07103 2.06216 2.70801 2.57037 2.03820 2.03919 2.81861 2.69007 2.61774 2.82793 2.03602 2.06089 2.06007 2.05780 1.60509 2.19451 2.02382 2.06417 1.96162 2.08566 2.23590 1.83244 1.95513 1.93544 1.86917 1.95680 1.86570 1.87623 2.02207 1.88289 1.89468 1.90277 1.90031 1.85397 1.91880 1.96155 1.88107 1.93406 1.88382 1.88174 2.12243 1.91779 2.24230 1.93923 1.92931 1.93514 1.89103 1.88180 1.88550 1.93473 1.93889 1.94420 1.87928 1.88131 1.88281 1.93114 1.93566 1.95539 1.88116 1.87481 1.88276 2.12251 2.16873 1.99115 1.95600 2.15084 2.17615 1.95461 2.09306 2.23551 2.15831 2.09165 2.03315 2.37649 2.10594 1.80022 1.95323 2.06815 2.26127 1.87725 2.15307 2.25284 1.83863 1.88339 1.94754 1.87050 1.93966 1.97700 1.91584 1.91123 1.89620 1.91049 1.91506 1.91496 3.09059 -0.01500 0.01023 -3.13587 -2.59831 0.58877 0.58412 -2.51199 -0.04970 3.10560 3.05021 -0.07768 0.00525 -3.13273 -0.00662 3.12836 3.13098 -0.01722 1.09511 -1.00268 -3.09394 -2.04224 2.14315 0.05189 -0.00188 -3.11166 -0.92600 -3.06355 1.21760 -3.12671 1.01892 -0.98311 1.11426 -1.02329 -3.02532 -1.00153 2.09681 1.18749 -1.99735 -3.04388 0.05446 -3.09798 -0.99780 1.09276 0.98542 3.08560 -1.10703 -1.06011 1.04007 3.13064 3.10585 -1.01428 1.05669 -1.05033 1.11273 -3.09949 0.96522 3.12828 -1.08394 1.10462 -3.08979 -0.99022 -1.07434 1.01443 3.11400 -3.13112 -1.04235 1.05722 -3.08477 -0.99811 1.10677 -0.93021 1.15645 -3.02185 1.12784 -3.06868 -0.96380 -3.08405 0.01637 0.09671 -3.08605 3.09009 -0.07224 -0.00908 3.11178 -0.00279 -3.13942 -3.12329 0.02327 2.87107 -0.22860 -0.28368 2.89983 -3.10648 -0.00115 -0.00191 3.10341 3.11670 -0.01778 0.00492 -3.12956 2.10081 -2.13576 -0.02881 -1.00249 1.04412 -3.13211 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000701 0.000137 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.167375e-09 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 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 17 17 18 19 20 20 21 22 24 24 24 12 18 23 23 23 19 16 19 39 8 22 24 21 10 12 13 25 11 26 27 14 15 28 16 29 30 31 32 33 34 35 36 37 17 18 38 40 20 21 22 23 41 42 43 44 1.7471 1.7365 1.3577 1.3726 1.3323 1.2235 1.4147 1.3672 1.007 1.3423 1.3501 1.4559 1.3283 1.5458 1.507 1.5396 1.0935 1.5383 1.0977 1.0972 1.5344 1.5344 1.0963 1.3749 1.0929 1.0937 1.0939 1.0959 1.0939 1.0943 1.0937 1.0959 1.0912 1.433 1.3602 1.0786 1.0791 1.4915 1.4235 1.3852 1.4965 1.0774 1.0906 1.0901 1.0889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 12 16 16 19 8 8 22 7 10 10 10 12 12 13 9 9 9 11 11 26 10 10 10 14 14 15 1 1 9 9 9 9 29 29 30 11 11 11 32 32 33 11 11 11 35 35 36 6 6 12 16 16 18 1 1 17 5 5 6 19 19 21 8 8 20 7 7 20 2 2 2 3 3 4 7 7 7 42 42 43 1 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 18 19 39 39 22 24 24 21 12 13 25 13 25 25 11 26 27 26 27 27 14 15 28 15 28 28 9 16 16 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 12 17 17 18 38 38 17 40 40 6 20 20 21 22 22 20 23 23 20 41 41 3 4 21 4 21 21 42 43 44 43 44 44 91.9646 125.7365 115.9555 118.2686 112.3929 119.4988 128.108 104.9904 112.0204 110.892 107.096 112.1164 106.898 107.4995 115.8571 107.8809 108.5565 109.0207 108.8792 106.2247 109.9388 112.3895 107.7776 110.8132 107.9351 107.816 121.6037 109.8815 128.4767 111.1095 110.5413 110.8756 108.348 107.8194 108.0311 110.8518 111.0905 111.3946 107.675 107.7911 107.877 110.646 110.9053 112.0359 107.7827 107.4185 107.8744 121.6116 124.2585 114.0841 112.0707 123.2329 124.6848 111.9907 119.9216 128.0871 123.662 119.842 116.4913 136.1631 120.6618 103.1445 111.9124 118.496 129.5609 107.5586 123.3624 129.0777 105.346 107.91 111.5834 107.1737 111.1344 113.2743 109.7684 109.5061 108.644 109.4634 109.7248 109.7189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 18 18 12 12 19 19 39 39 16 16 39 39 22 24 8 8 24 24 8 8 8 22 22 22 7 7 12 12 12 13 13 13 25 25 25 10 10 13 13 25 25 10 10 10 12 12 12 25 25 25 9 9 9 26 26 26 27 27 27 10 10 10 15 15 15 28 28 28 10 10 10 14 14 14 28 28 28 1 1 9 9 6 6 12 12 16 16 38 38 5 5 6 6 19 19 22 22 19 19 21 21 8 8 8 20 20 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 12 12 18 18 16 16 16 16 19 19 19 19 8 8 22 22 22 22 24 24 24 24 24 24 21 21 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 9 16 17 40 12 17 12 17 5 20 5 20 21 21 20 41 20 41 42 43 44 42 43 44 20 23 11 26 27 11 26 27 11 26 27 1 16 1 16 1 16 29 30 31 29 30 31 29 30 31 14 15 28 14 15 28 14 15 28 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 6 17 6 17 18 38 18 38 1 40 1 40 21 22 21 22 8 23 8 23 7 41 7 41 2 3 4 2 3 177.0772 -0.8572 0.5849 -179.674 -148.875 33.7336 33.4591 -143.9323 -2.8482 177.9396 174.7689 -4.4432 0.2982 -179.4976 -0.3744 179.2438 179.3997 -0.9821 62.7302 -57.4648 -177.2858 -117.0298 122.7752 2.9542 -0.1083 -178.2847 -53.0569 -175.5303 69.762 -179.1481 58.3785 -56.3292 63.8426 -58.6308 -173.3385 -57.3888 120.1297 68.0324 -114.4492 -174.4073 3.1111 -177.5 -57.1686 62.6118 56.4623 176.7937 -63.4259 -60.7385 59.5929 179.3733 177.9501 -58.1158 60.5427 -60.181 63.7531 -177.5885 55.3014 179.2355 -62.1061 63.2913 -177.0307 -56.7346 -61.5547 58.1233 178.4194 -179.3993 -59.7212 60.5748 -176.7435 -57.1866 63.4144 -53.2966 66.2604 -173.1387 64.6206 -175.8225 -55.2215 -176.7034 0.9351 5.544 -176.8175 177.0486 -4.1387 -0.5182 178.2945 -0.1599 -179.8748 -178.9522 1.3329 164.5048 -13.1013 -16.2512 166.1427 -177.9916 -0.0704 -0.1061 177.8151 178.5746 -1.0146 0.277 -179.3122 120.3733 -122.3656 -1.6433 -57.4321 59.829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 680 A 656 A 656 1038 680 94 94 2384.4378734467 44 44 44 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 -0.0512188348 0.000000 6.127241 0.000000 6.059826 2.171078 0.000000 7.880412 2.175087 2.176925 0.000000 5.188115 4.635920 4.792307 5.885375 0.000000 3.930696 3.216987 3.017521 4.629633 2.284882 0.000000 8.537724 4.337015 4.366675 3.979191 4.129356 4.626130 0.000000 8.294595 3.370745 3.390115 2.657472 4.584291 4.417264 1.342311 0.000000 2.843048 3.713927 3.960555 5.480607 5.061455 3.056298 7.165722 6.544190 0.000000 3.313933 4.353609 5.176773 6.317086 5.868755 4.202514 8.061087 7.445007 1.545820 0.000000 3.765627 4.462620 5.717980 6.609203 5.377393 4.256007 7.770411 7.323842 2.613415 1.538265 0.000000 1.747131 4.395325 4.389788 6.141821 4.160253 2.435283 7.004543 6.642875 1.506976 2.531279 3.046518 0.000000 3.416699 4.492218 4.182363 5.832260 6.241006 4.053571 8.021370 7.268013 1.539604 2.541133 3.951728 2.527524 0.000000 4.821011 5.673779 7.107919 7.789331 6.736298 5.780619 9.061544 8.604532 3.938283 2.516037 1.534397 4.453645 5.051252 0.000000 4.765908 3.386187 5.036543 5.545241 4.763975 3.848932 6.555670 6.098922 3.112146 2.553145 1.534356 3.594562 4.529402 2.526203 0.000000 2.564460 4.247388 4.097400 5.855443 2.875118 1.414701 5.989708 5.829301 2.596042 3.662770 3.788122 1.374857 3.622058 5.269336 3.900656 0.000000 2.575752 5.596233 5.349248 7.131480 2.947927 2.517420 6.667981 6.752264 3.818345 4.708787 4.670540 2.356224 4.726150 6.016378 4.942656 1.433028 0.000000 1.736523 6.515311 6.310122 8.160737 4.241416 3.661982 8.001847 8.023029 3.981161 4.648356 4.717857 2.505193 4.726238 5.875134 5.383241 2.316991 1.360175 0.000000 5.011919 3.543493 3.571778 4.738114 1.223486 1.367236 3.622699 3.755128 4.311507 5.272819 5.006313 3.665377 5.394062 6.456750 4.301477 2.475909 3.093256 4.401184 0.000000 6.331221 3.119527 3.135221 3.737797 2.353249 2.431736 2.206857 2.280801 5.123769 6.086553 5.861764 4.819307 6.075729 7.263619 4.863218 3.786489 4.547951 5.852650 1.491543 0.000000 6.986231 2.361678 2.367391 2.364367 3.727491 3.152577 2.118604 1.328281 5.236004 6.189133 6.140071 5.320666 5.998040 7.489245 5.028623 4.558002 5.574636 6.800294 2.704479 1.423529 0.000000 7.508541 4.268940 4.299941 4.504996 2.821512 3.692239 1.350131 2.237288 6.487112 7.394917 7.031573 6.094391 7.455715 8.369271 5.945539 4.957712 5.475361 6.821763 2.500195 1.385249 2.200504 0.000000 6.685793 1.357684 1.372562 1.332344 4.629251 3.304158 3.539699 2.429087 4.474027 5.411532 5.636166 4.946873 5.022776 6.939239 4.626708 4.555879 5.813455 6.868377 3.454612 2.641859 1.496476 3.675053 0.000000 9.953173 5.649964 5.680707 5.003561 5.315646 6.054811 1.455895 2.417851 8.617145 9.481592 9.130307 8.447177 9.459876 10.367478 7.855996 7.397654 7.984124 9.332792 4.983177 3.632184 3.503841 2.523621 4.826002 0.000000 3.730644 2.623455 3.053219 4.420108 4.652027 2.593696 6.232942 5.531202 1.093513 2.139902 2.859241 2.103504 2.139776 4.251863 2.777592 2.681043 4.079597 4.564929 3.736910 4.300630 4.246394 5.673301 3.416140 7.672807 0.000000 4.341491 4.253472 5.217568 6.088047 6.606742 4.846807 8.307006 7.545597 2.153242 1.097685 2.161432 3.456172 2.738369 2.742568 2.817812 4.537156 5.696661 5.707843 5.889231 6.487679 6.355905 7.801656 5.381395 9.698653 2.430228 0.000000 3.016877 5.416152 6.052515 7.328492 6.556786 4.931731 9.040883 8.460921 2.161723 1.097239 2.159277 2.842547 2.732258 2.700600 3.489312 4.129710 4.949772 4.579780 6.059172 6.999177 7.181097 8.306777 6.415685 10.472962 3.040871 1.755532 0.000000 3.115375 4.961177 6.008186 7.105483 4.859653 4.005813 7.782453 7.501700 2.843348 2.144280 1.096303 2.695762 4.242104 2.142958 2.141367 3.289619 3.893916 3.845112 4.697814 5.772128 6.294868 6.884268 6.000439 9.140946 3.232402 3.050864 2.473401 0.000000 3.738084 4.512616 3.675562 5.543891 6.072748 3.828094 7.651124 6.905733 2.185583 3.498534 4.783093 2.769225 1.092888 6.009267 5.173304 3.550885 4.614861 4.762299 5.164401 5.766573 5.668462 7.115498 4.742177 9.066607 2.490867 3.732702 3.752603 4.965205 0.000000 4.419582 4.443342 4.297540 5.640929 6.967028 4.755747 8.313732 7.420564 2.179067 2.766686 4.228120 3.472327 1.093730 5.149669 4.691951 4.529620 5.727779 5.777263 6.033151 6.520052 6.219540 7.900283 5.046224 9.722450 2.475424 2.509509 3.040358 4.758666 1.772906 0.000000 3.100461 5.540241 5.225374 6.924734 6.853571 4.776956 8.982940 8.292322 2.183375 2.815286 4.256362 2.819713 1.093856 5.180886 5.133898 4.058871 4.918553 4.611388 6.133164 6.964815 7.003943 8.331787 6.092713 10.429626 3.059967 3.129971 2.557228 4.423344 1.767086 1.770143 0.000000 5.614224 5.612970 7.165600 7.621752 7.392581 6.285449 9.281976 8.697201 4.257845 2.794035 2.180036 5.072666 5.206271 1.095926 2.793912 5.936263 6.839251 6.770742 6.979563 7.610523 7.637806 8.732276 6.933499 10.563456 4.441495 2.568179 3.082116 3.064336 6.198710 5.071212 5.414626 0.000000 5.419543 6.117283 7.697744 8.253317 6.762515 6.165609 9.143010 8.805897 4.775494 3.477881 2.181487 5.092542 6.012764 1.093876 2.769366 5.704981 6.320303 6.232088 6.640195 7.441244 7.765119 8.421523 7.385214 10.378943 4.989472 3.760385 3.703690 2.487785 6.917017 6.162768 6.172036 1.767930 0.000000 4.614047 6.516257 7.750492 8.615741 7.338943 6.319083 9.933887 9.486125 4.206987 2.748721 2.185625 4.627033 5.131279 1.094317 3.487283 5.593558 6.198075 5.813773 7.105134 8.034217 8.316248 9.176648 7.734419 11.272461 4.758224 3.068925 2.473581 2.498029 6.138264 5.283660 5.026800 1.769594 1.768904 0.000000 5.412468 4.071775 5.845257 6.165855 4.851459 4.443666 6.682966 6.384848 4.132928 3.500981 2.175758 4.396361 5.589468 2.725282 1.093733 4.517445 5.364995 5.826343 4.612705 5.150683 5.440240 6.045855 5.268955 7.884152 3.817220 3.792258 4.315021 2.511596 6.218524 5.780309 6.144536 3.070229 2.515426 3.740378 0.000000 5.528225 3.098861 4.950381 5.139440 5.547268 4.439419 6.710824 6.070904 3.415638 2.792803 2.180682 4.257073 4.615871 2.833186 1.095940 4.664150 5.840065 6.297974 4.921587 5.218660 5.082859 6.307673 4.443591 7.973522 2.924052 2.614046 3.789941 3.062740 5.287668 4.521387 5.310481 2.659257 3.192691 3.834755 1.769039 0.000000 4.517344 2.681648 4.165743 4.835217 3.808728 2.826946 5.599291 5.179480 2.832665 2.856188 2.191224 3.106753 4.281374 3.486572 1.091246 3.114129 4.240163 4.906094 3.238270 3.803703 4.048973 4.937579 3.775897 6.947001 2.275506 3.251087 3.846703 2.470406 4.716919 4.573662 5.002831 3.823447 3.749678 4.341330 1.761146 1.768063 0.000000 3.622340 6.004331 5.692664 7.385181 2.477316 2.834092 6.327308 6.615682 4.770877 5.677398 5.498910 3.366934 5.691527 6.836947 5.574501 2.216078 1.078567 2.164037 2.947799 4.365391 5.564119 5.057018 6.066402 7.542846 4.879108 6.640133 5.984000 4.700081 5.481318 6.671379 5.945479 7.671895 7.025598 7.085274 5.864481 6.490430 4.788026 0.000000 4.303905 2.615267 2.066820 3.853086 3.159793 1.006959 4.588486 4.106355 2.828023 4.118696 4.438903 2.656676 3.577935 5.956762 3.982411 2.064538 3.323101 4.335695 2.046307 2.550541 2.797427 3.907426 2.576534 6.035315 2.160300 4.576704 4.911059 4.413442 3.240621 4.145458 4.447907 6.308070 6.463206 6.514940 4.732231 4.341407 2.988536 3.728451 0.000000 2.459547 7.577867 7.339831 9.206688 4.930808 4.658877 8.831498 8.948871 5.001568 5.561518 5.567602 3.555333 5.663868 6.586205 6.309485 3.363979 2.196658 1.079091 5.266684 6.735751 7.763133 7.599674 7.907255 10.111403 5.632827 6.637401 5.362782 4.618799 5.692656 6.724471 5.418103 7.540992 6.868689 6.413538 6.662487 7.262190 5.887648 2.639938 5.368053 0.000000 7.771965 5.221905 5.261078 5.581591 2.711895 4.183344 2.140936 3.256628 7.105928 7.977605 7.498660 6.521397 8.141285 8.808039 6.479018 5.279374 5.528398 6.870130 2.860212 2.227420 3.262381 1.077418 4.715861 2.851794 6.389824 8.484984 8.831486 7.214159 7.810302 8.676054 8.944274 9.268521 8.767788 9.581613 6.458756 6.967023 5.497862 4.927501 4.597608 7.530227 0.000000 10.447024 6.106035 5.801727 5.117365 5.988360 6.528773 2.093561 2.738288 9.072677 10.046995 9.834776 8.928717 9.769281 11.122406 8.605747 7.890429 8.487581 9.837598 5.564149 4.188053 3.894884 3.199638 5.096496 1.090573 8.123850 10.233604 11.026806 9.865563 9.274203 10.009875 10.749911 11.292491 11.209767 12.002871 8.731542 8.678708 7.662668 8.046081 6.401948 10.617288 3.567953 0.000000 10.487864 5.742727 6.088491 5.051805 5.938553 6.617168 2.089967 2.698926 8.968951 9.702586 9.279201 8.931569 9.853088 10.414754 7.906751 7.969281 8.647606 9.973589 5.579652 4.202008 3.877952 3.225757 5.052067 1.090145 7.977258 9.830130 10.735392 9.381249 9.544594 10.022249 10.853941 10.526564 10.378526 11.376699 7.863173 7.919605 7.093403 8.273365 6.558397 10.787481 3.609733 1.780463 0.000000 10.129132 6.355987 6.407548 5.951205 5.201400 6.326492 2.078238 3.303608 9.064158 9.912362 9.457247 8.731641 9.988811 10.687638 8.222358 7.583906 7.989416 9.341839 5.119652 3.960996 4.189897 2.637970 5.615169 1.088940 8.185063 10.226722 10.866800 9.354291 9.603914 10.342806 10.907287 10.974292 10.620863 11.570958 8.155192 8.461197 7.309249 7.422868 6.467674 10.034947 2.525445 1.782345 1.781931 0.000000 C16H20F3N3OS 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 0 0 0 0 0 0 0 0 339.2509095999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;6;7;8;5;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8408,1.4494,.7134;-1.1623,-2.0152,.0005;-1.4751,-1.1712,1.9762;-2.9162,-2.5814,1.1556;-.9203,2.4899,-1.0659;-.0491,.9756,.4067;-4.5642,.6209,-.5366;-4.1869,-.528,.0461;2.3004,-.9385,.8026;3.1673,-1.6444,-.265;2.8821,-1.2548,-1.7255;2.3373,.5612,.6591;2.6942,-1.3951,2.2193;3.8479,-1.9928,-2.662;1.4249,-1.5188,-2.1269;1.2923,1.4245,.4294;1.6876,2.7932,.2747;3.0324,2.9541,.4007;-1.0573,1.5097,-.3467;-2.3878,.843,-.2464;-2.8768,-.4069,.2281;-3.5269,1.4624,-.7337;-2.1309,-1.5546,.833;-5.966,.829,-.8702;1.2656,-1.2487,.6329;3.0284,-2.7271,-.1499;4.2236,-1.4456,-.0443;3.0686,-.1793,-1.8276;2.0542,-.9316,2.9743;2.6041,-2.4812,2.3113;3.7291,-1.1209,2.4436;3.6944,-3.0765,-2.6054;3.6963,-1.6898,-3.7021;4.8909,-1.7888,-2.4013;1.268,-1.2865,-3.1841;1.1614,-2.5713,-1.9728;.7251,-.9106,-1.5515;.9914,3.5893,.0628;-.2706,.2171,1.0308;3.6026,3.8677,.3333;-3.6282,2.4288,-1.1993;-6.566,.8279,.0405;-6.3056,.0303,-1.5299;-6.065,1.7891,-1.3744; 0.3415983 0.1393521 0.1226447 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= 656 RedAO= T EigKep= 1.68D-06 NBF= 656 NBsUse= 654 1.00D-06 EigRej= 7.13D-07 NBFU= 654 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= 675 675 675 675 675 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1559.35421292761 -1559.35421292753 0.000000000081 -1559.35421293 2 1.554303078639e+03 -8.433647656312e+03 2.935603710133e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323683051 LenY= 11323219971 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= 44. Will process 45 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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. 13666 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 132 IRICut= 330 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 76.46% of shell-pairs survive, threshold= 0.20 IRatSp=76. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 5.26D-14 1.00D-09 XBig12= 2.96D+02 6.89D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 5.26D-14 1.00D-09 XBig12= 8.79D+01 2.58D+00. 132 vectors produced by pass 2 Test12= 5.26D-14 1.00D-09 XBig12= 1.26D+00 1.84D-01. 132 vectors produced by pass 3 Test12= 5.26D-14 1.00D-09 XBig12= 5.33D-03 1.09D-02. 132 vectors produced by pass 4 Test12= 5.26D-14 1.00D-09 XBig12= 1.27D-05 2.70D-04. 117 vectors produced by pass 5 Test12= 5.26D-14 1.00D-09 XBig12= 2.06D-08 9.01D-06. 44 vectors produced by pass 6 Test12= 5.26D-14 1.00D-09 XBig12= 2.62D-11 3.75D-07. 3 vectors produced by pass 7 Test12= 5.26D-14 1.00D-09 XBig12= 3.46D-14 1.98D-08. InvSVY: IOpt=1 It= 1 EMax= 5.51D-14 Solved reduced A of dimension 824 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.520 -3.710 228.572 18.006 -11.784 181.449 416.158 -1.990 364.717 28.184 -38.462 273.442 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT45736.700S 2022-01-12T18:49:27.000 -88.87369 -24.73242 -24.73194 -24.72916 -19.09940 -14.43365 -14.37050 -14.36051 -10.45292 -10.29594 -10.24612 -10.24376 -10.24166 -10.21926 -10.21253 -10.20245 -10.19759 -10.19077 -10.17487 -10.16752 -10.16611 -10.16423 -10.15236 -10.14917 -7.95992 -5.92284 -5.91913 -5.91582 -1.33789 -1.25233 -1.24579 -1.09847 -1.05493 -0.95298 -0.89340 -0.87937 -0.83219 -0.82284 -0.78067 -0.77965 -0.74632 -0.72218 -0.71556 -0.68079 -0.67933 -0.67162 -0.63855 -0.62751 -0.62038 -0.61684 -0.60214 -0.59187 -0.57082 -0.55933 -0.55222 -0.53146 -0.51676 -0.51496 -0.49954 -0.49361 -0.49245 -0.47067 -0.46663 -0.45995 -0.45107 -0.45041 -0.44954 -0.44492 -0.43976 -0.43514 -0.43476 -0.42922 -0.42490 -0.41517 -0.40954 -0.40103 -0.39764 -0.39335 -0.38118 -0.37136 -0.36774 -0.35779 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3.80923 3.81848 3.83037 3.84000 3.84994 3.87606 3.87866 3.89294 3.93747 3.96696 3.99307 4.00034 4.02285 4.04271 4.08478 4.11497 4.13341 4.15000 4.16300 4.16657 4.23606 4.24809 4.29987 4.31308 4.36731 4.44838 4.54399 4.73265 4.87533 4.91836 4.96127 4.97529 5.10512 5.12469 5.29294 5.42730 5.81273 6.30915 6.35718 6.38882 6.40576 6.41679 6.49969 6.50912 6.69867 6.79327 8.05111 17.33256 17.51579 17.55566 23.54704 23.63319 23.73501 23.82787 23.84775 23.87314 23.88945 23.89934 23.93177 23.93590 23.97718 23.99387 24.01956 24.09656 24.10081 24.18055 35.48780 35.56815 35.65920 50.05922 66.74555 66.76980 66.82607 189.23261 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 37 38 39 40 41 42 43 44 S F F F O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.127329 -0.034761 -0.073734 -0.066098 -0.313904 -0.042520 0.135885 -0.208915 0.196257 -0.727192 0.233251 0.258285 -0.486531 -0.631802 -0.581081 0.240568 0.266180 -0.515765 -0.595733 0.943574 -0.822366 -0.168811 0.277310 -0.259650 0.120853 0.142355 0.144632 0.161060 0.148377 0.144947 0.154605 0.136893 0.136897 0.135794 0.133547 0.141185 0.152521 0.151324 0.250944 0.163735 0.153931 0.185529 0.188156 0.157597 -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 23 24 S F F F O N N N C C C C C C C C C C C C C C C C -0.127329 -0.034761 -0.073734 -0.066098 -0.313904 0.208424 0.135885 -0.208915 0.317110 -0.440206 0.394311 0.258285 -0.038601 -0.222218 -0.153829 0.240568 0.417504 -0.352030 -0.595733 0.943574 -0.822366 -0.014880 0.277310 0.271633 0.00000 -1.41378992e+00 3.57956090e-01 -9.48110079e-02 3.02520111e+02 -3.71045470e+00 2.28571517e+02 1.80061990e+01 -1.17835668e+01 1.81449340e+02 0.0006 0.0009 0.0019 2.0292 2.9967 4.2131 10.4863 32.3195 37.0440 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.4728 32.3188 37.0384 43.2415 50.3820 50.8037 60.5760 65.6841 74.7302 115.5621 129.3198 147.8987 160.8582 169.8949 184.6240 198.4197 223.6815 236.4070 238.9914 250.3712 257.1323 265.3880 290.0650 330.5580 342.9149 366.6203 382.4661 402.0819 406.7786 419.7211 438.2747 463.4905 486.6499 509.5771 527.8592 547.7672 551.2332 575.8016 619.5907 627.9076 650.6674 657.8283 695.7374 715.4672 720.3169 730.7536 761.5129 768.3249 820.6736 830.1752 864.5218 889.8309 891.0322 902.5778 912.5515 942.2273 948.6092 971.3548 979.7166 1007.8246 1033.1990 1057.9970 1064.9462 1076.1603 1080.2533 1085.2623 1124.8654 1144.8504 1147.0680 1150.5260 1165.8564 1178.0796 1197.4190 1202.9654 1232.0436 1269.5675 1274.7771 1300.2870 1316.2664 1328.9510 1348.9999 1371.2867 1390.1021 1394.8742 1406.1997 1408.3952 1415.5119 1424.5966 1427.5164 1450.0725 1470.6207 1478.5830 1480.4408 1484.5112 1491.8348 1496.5958 1498.0620 1499.5361 1503.2817 1506.3544 1517.9446 1523.4853 1542.8938 1572.4420 1617.6748 1716.0257 2996.1804 3008.2766 3011.4952 3018.8049 3020.5906 3032.3792 3055.0368 3055.8332 3068.9309 3076.4215 3081.0244 3088.8293 3093.0241 3108.5826 3127.5324 3149.5043 3233.3506 3251.1195 3269.6865 3643.6120 5.3191 5.9846 4.6609 3.8396 4.1708 1.3693 3.8313 4.8858 4.5835 5.6142 5.2656 2.6474 5.4783 4.5622 3.8335 6.6521 3.3409 2.6405 1.0915 1.3160 1.4794 3.9517 2.3968 3.3217 9.3763 8.6017 4.1911 3.5048 6.0000 4.7805 2.5848 3.0980 2.2942 2.8256 2.2578 6.9108 4.7001 3.7567 5.8391 5.0289 3.3763 3.2488 7.2069 9.5332 3.6722 2.8262 6.5986 4.5988 2.5629 5.1586 1.5778 1.6113 2.8016 1.7951 1.7923 1.1995 2.5597 1.6838 1.9154 1.9193 7.0763 5.9122 1.7503 4.3340 1.9742 1.9191 1.4678 2.0495 1.3496 1.9367 3.6398 2.9587 1.8516 2.5027 3.4261 2.5279 1.3522 2.9607 1.2292 4.1422 1.2883 1.3878 1.3000 1.4079 1.2497 6.9257 1.4073 1.8224 1.6767 1.8235 2.1627 1.0412 2.0057 1.2247 1.0594 1.0977 1.7129 1.6285 1.1692 1.0796 1.0496 1.3470 2.7847 5.2558 3.4718 8.6952 1.0580 1.0383 1.0673 1.0562 1.0352 1.0964 1.0319 1.0870 1.0998 1.1002 1.1008 1.1014 1.1019 1.0970 1.1062 1.1053 1.0883 1.1015 1.0995 1.0770 0.0003 0.0037 0.0038 0.0042 0.0062 0.0021 0.0083 0.0124 0.0151 0.0442 0.0519 0.0341 0.0835 0.0776 0.0770 0.1543 0.0985 0.0869 0.0367 0.0486 0.0576 0.1640 0.1188 0.2138 0.6496 0.6812 0.3612 0.3338 0.5850 0.4962 0.2925 0.3921 0.3201 0.4323 0.3707 1.2217 0.8414 0.7338 1.3207 1.1682 0.8422 0.8283 2.0554 2.8752 1.1226 0.8892 2.2545 1.5995 1.0170 2.0947 0.6948 0.7517 1.3105 0.8616 0.8794 0.6274 1.3571 0.9360 1.0832 1.1486 4.4507 3.8991 1.1695 2.9573 1.3573 1.3318 1.0942 1.5827 1.0463 1.5104 2.9148 2.4194 1.5642 2.1338 3.0641 2.4006 1.2946 2.9493 1.2548 4.3102 1.3813 1.5376 1.4801 1.6140 1.4560 8.0940 1.6614 2.1791 2.0131 2.2592 2.7558 1.3411 2.5899 1.5902 1.3891 1.4486 2.2649 2.1575 1.5567 1.4433 1.4249 1.8420 3.9057 7.6566 5.3529 15.0862 5.5958 5.5364 5.7028 5.6711 5.5650 5.9399 5.6744 5.9807 6.1027 6.1352 6.1569 6.1912 6.2111 6.2457 6.3753 6.4598 6.7036 6.8598 6.9254 8.4244 0.5103 3.2173 1.2863 0.9685 0.1832 0.0349 0.6677 1.4816 0.3845 0.9394 2.2891 0.4488 3.0812 0.2549 2.0355 3.5325 1.2397 3.3345 0.2377 1.4019 0.6825 5.7757 0.0953 0.9555 0.6886 20.6593 0.3275 0.1865 0.4655 1.0463 0.9694 0.1121 17.7710 9.5696 20.2354 0.5406 7.6931 3.7836 4.3135 1.4522 12.1273 10.9714 1.4010 15.6135 15.4196 14.9213 2.2868 25.0573 0.5322 15.8263 9.1335 1.0024 10.5183 9.0887 0.3646 1.1539 2.8102 0.3314 1.7179 8.1051 46.3928 100.8478 1.5741 156.8148 23.6838 14.8853 10.2167 4.2149 3.5586 58.9206 226.1457 141.6702 7.7961 0.8510 183.2540 114.2516 3.6520 140.1822 1.9352 10.8735 1.9530 3.3983 6.5243 7.9051 8.4348 0.4454 18.2714 52.7005 62.9270 23.3102 9.0975 10.7484 20.6972 9.0597 3.5706 7.9713 42.1798 34.7104 14.3000 7.4075 7.2047 10.3818 77.8146 169.9701 211.6621 264.3703 21.2488 37.3424 10.8648 20.3902 32.1700 23.9209 33.5324 6.9510 15.9544 35.8144 51.8032 41.7614 26.5301 28.5521 6.4733 4.3885 0.7990 0.5422 4.2236 68.2204 0.01 -0.01 0.04 0.01 -0.03 0.17 -0.06 0.09 0.11 -0.03 0.05 0.13 0.07 -0.07 -0.04 0.01 -0.01 0.04 0.05 -0.05 -0.12 0.02 -0.02 -0.04 0.02 -0.02 -0.03 -0.03 0.02 -0.10 -0.10 0.08 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;6;7;8;5;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8408,1.4494,.7134;-1.1623,-2.0152,.0005;-1.4751,-1.1712,1.9762;-2.9162,-2.5814,1.1556;-.9203,2.4899,-1.0659;-.0491,.9756,.4067;-4.5642,.6209,-.5366;-4.1869,-.528,.0461;2.3004,-.9385,.8026;3.1673,-1.6444,-.265;2.8821,-1.2548,-1.7255;2.3373,.5612,.6591;2.6942,-1.3951,2.2193;3.8479,-1.9928,-2.662;1.4249,-1.5188,-2.1269;1.2923,1.4245,.4294;1.6876,2.7932,.2747;3.0324,2.9541,.4007;-1.0573,1.5097,-.3467;-2.3878,.843,-.2464;-2.8768,-.4069,.2281;-3.5269,1.4624,-.7337;-2.1309,-1.5546,.833;-5.966,.829,-.8702;1.2656,-1.2487,.6329;3.0284,-2.7271,-.1499;4.2236,-1.4456,-.0443;3.0686,-.1793,-1.8276;2.0542,-.9316,2.9743;2.6041,-2.4812,2.3113;3.7291,-1.1209,2.4436;3.6944,-3.0765,-2.6054;3.6963,-1.6898,-3.7021;4.8909,-1.7888,-2.4013;1.268,-1.2865,-3.1841;1.1614,-2.5713,-1.9728;.7251,-.9106,-1.5515;.9914,3.5893,.0628;-.2706,.2171,1.0308;3.6026,3.8677,.3333;-3.6282,2.4288,-1.1993;-6.566,.8279,.0405;-6.3056,.0303,-1.5299;-6.065,1.7891,-1.3744; 0.3415983 0.1393521 0.1226447 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= 656 RedAO= T EigKep= 1.68D-06 NBF= 656 NBsUse= 654 1.00D-06 EigRej= 7.13D-07 NBFU= 654 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= 675 675 675 675 675 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1559.35421292772 -1559.35421293 1 1.554303078666e+03 -8.433647656103e+03 2.935603709897e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323683051 LenY= 11323219971 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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1.30632 1.31745 1.34319 1.34778 1.36268 1.37578 1.37971 1.38617 1.39142 1.40606 1.41078 1.43209 1.43980 1.44559 1.45077 1.45598 1.46302 1.46811 1.46891 1.47404 1.48210 1.48440 1.50100 1.50431 1.50467 1.52007 1.52172 1.52538 1.52980 1.53232 1.53649 1.54705 1.55355 1.56087 1.56908 1.58454 1.59366 1.60222 1.61276 1.61433 1.61877 1.62109 1.62823 1.63573 1.64132 1.64498 1.64623 1.65331 1.65878 1.66624 1.67293 1.67422 1.68767 1.69383 1.69886 1.71655 1.71935 1.73004 1.74045 1.74888 1.75417 1.75563 1.76421 1.76530 1.76922 1.77739 1.78256 1.79096 1.80487 1.81039 1.81937 1.82991 1.83786 1.85179 1.86046 1.87050 1.87733 1.88636 1.89763 1.91061 1.91991 1.92683 1.94796 1.95112 1.96385 1.96954 1.98689 1.99556 2.00147 2.01489 2.02867 2.03821 2.04140 2.05207 2.05704 2.06376 2.06806 2.07655 2.09391 2.10866 2.11777 2.13025 2.13758 2.14276 2.14324 2.15253 2.16353 2.17344 2.17873 2.19611 2.19775 2.22098 2.22709 2.25627 2.26452 2.27332 2.29575 2.30833 2.32505 2.34874 2.35257 2.37491 2.38151 2.41068 2.42065 2.42412 2.43114 2.44137 2.45136 2.46767 2.47324 2.48213 2.48445 2.49507 2.50492 2.50962 2.52193 2.52508 2.54332 2.55235 2.55474 2.55827 2.56826 2.57366 2.58809 2.60985 2.61885 2.63268 2.64266 2.65377 2.66168 2.66883 2.68597 2.70275 2.71236 2.71375 2.72530 2.73283 2.73957 2.74937 2.76064 2.76824 2.77376 2.77516 2.78497 2.80296 2.80581 2.82465 2.83222 2.83702 2.84594 2.86614 2.89600 2.89654 2.91251 2.91970 2.92824 2.93877 2.95500 2.96182 2.96541 2.97446 2.99067 3.00055 3.00931 3.01733 3.02368 3.03990 3.05245 3.06349 3.08420 3.11262 3.13069 3.15791 3.18662 3.19266 3.20122 3.20835 3.24937 3.28455 3.32725 3.34155 3.36664 3.37170 3.39950 3.43394 3.47474 3.51749 3.52631 3.56811 3.60166 3.63054 3.67497 3.69956 3.70053 3.70775 3.73569 3.74823 3.75750 3.76229 3.77118 3.78266 3.79165 3.79585 3.79761 3.80923 3.81848 3.83037 3.84000 3.84994 3.87606 3.87866 3.89294 3.93747 3.96696 3.99307 4.00034 4.02285 4.04271 4.08478 4.11497 4.13341 4.15000 4.16300 4.16657 4.23606 4.24809 4.29987 4.31308 4.36731 4.44838 4.54399 4.73265 4.87533 4.91836 4.96127 4.97529 5.10512 5.12469 5.29294 5.42730 5.81273 6.30915 6.35718 6.38882 6.40576 6.41679 6.49969 6.50912 6.69867 6.79327 8.05111 17.33256 17.51579 17.55566 23.54704 23.63319 23.73501 23.82787 23.84775 23.87314 23.88945 23.89934 23.93177 23.93590 23.97718 23.99387 24.01956 24.09656 24.10081 24.18055 35.48780 35.56815 35.65920 50.05922 66.74555 66.76980 66.82607 189.23261 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 37 38 39 40 41 42 43 44 S F F F O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.127329 -0.034761 -0.073734 -0.066098 -0.313904 -0.042520 0.135885 -0.208915 0.196257 -0.727192 0.233251 0.258285 -0.486531 -0.631802 -0.581081 0.240568 0.266180 -0.515765 -0.595733 0.943574 -0.822366 -0.168811 0.277310 -0.259650 0.120853 0.142355 0.144632 0.161060 0.148377 0.144947 0.154605 0.136893 0.136897 0.135794 0.133547 0.141185 0.152521 0.151324 0.250944 0.163735 0.153931 0.185529 0.188156 0.157597 -0.00000 -3.5935 0.9098 -0.2410 3.7147 -121.1868 -153.1058 -154.0072 -12.1917 8.4463 1.8175 21.5798 -10.3392 -11.2406 -12.1917 8.4463 1.8175 -245.4022 -13.4215 12.2202 -0.9463 71.8057 -43.4778 -31.0654 -16.5002 11.2569 -1.0721 -7115.6978 -2539.4068 -1505.8723 -245.8331 263.5993 115.5073 -34.7453 -21.6402 -54.0601 -1728.6777 -1623.3923 -727.3974 -67.4501 22.9560 3.1236 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES APULGAR 2022-01-12T00:00:00.000 0 Wavefunction penthiopyrad_2 CONF23 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1559.3542129 RMSD=2.172e-09 Dipole=-1.4231791,0.3273366,-0.0577559 Quadrupole=16.1690401,-7.5120481,-8.6569921,-10.524364,-0.3743566,-3.0468724 PG=C01 [X(C16H20F3N3O1S1)] 0 3.4042837669 -0.6296716462 2.5601574198 0 -0.5791954017 -0.7432044635 -2.0940978693 0 -1.3765071885 -2.2762207054 -0.7796643022 0 -2.3381994004 -1.8748667013 -2.6909632549 0 -1.1183188997 1.7820038771 1.7561513414 0 -0.1982862669 -0.1871801647 1.0514940797 0 -4.3259042545 0.9430005343 -0.7053621886 0 -3.8152135865 -0.0276237887 -1.4792362258 0 2.4050294506 -1.4072599404 0.0146188619 0 3.5612823088 -0.7217882487 -0.7487725873 0 3.4401863934 0.8018205017 -0.922584537 0 2.1493095407 -0.760978807 1.3517438444 0 2.651980007 -2.9217019173 0.1405560939 0 4.6773408221 1.3455273441 -1.6493631676 0 2.1550073695 1.205964504 -1.6569069462 0 0.9975555105 -0.1639640481 1.807009574 0 1.1168056881 0.4184869801 3.1108880897 0 2.3595654274 0.2458250954 3.6360667071 0 -1.1610069254 0.7836447932 1.0501940541 0 -2.3204174509 0.5696776062 0.1365821482 0 -2.6064679878 -0.2635233795 -0.9816249839 0 -3.4702623184 1.3316022306 0.2640287202 0 -1.7441069167 -1.2846847641 -1.6546810657 0 -5.6675611064 1.4413298033 -0.9722967225 0 1.4995373708 -1.2703272043 -0.5829626719 0 3.6357973498 -1.1899942024 -1.7387941658 0 4.5026447702 -0.9464420201 -0.2317610509 0 3.4109933623 1.2514607097 0.0768414998 0 1.8158556552 -3.4165760355 0.6409560064 0 2.778047483 -3.3734563362 -0.8475076609 0 3.5563314776 -3.1221132847 0.7223675151 0 4.7474392404 0.9329797091 -2.6622526577 0 4.6353785308 2.4351032001 -1.7367030008 0 5.5983625555 1.0863168053 -1.1182704636 0 2.1255198211 2.2877008035 -1.815744287 0 2.0966851726 0.7218381359 -2.6383883051 0 1.2597757388 0.9337199418 -1.0954255132 0 0.3126461375 0.9470555836 3.5979695695 0 -0.3535257168 -1.0134964706 0.4973566835 0 2.7288303405 0.5759429879 4.5947651696 0 -3.6954289238 2.1073374758 0.9770249602 0 -6.3928640856 0.6380144911 -0.8382498637 0 -5.7211810398 1.8120419977 -1.9960711406 0 -5.8830334276 2.2509027014 -0.2766281774 Gaussian 16 12-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C16H20F3N3OS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.2509095999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;6;7;8;5;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4043,-.6297,2.5602;-.5792,-.7432,-2.0941;-1.3765,-2.2762,-.7797;-2.3382,-1.8749,-2.691;-1.1183,1.782,1.7562;-.1983,-.1872,1.0515;-4.3259,.943,-.7054;-3.8152,-.0276,-1.4792;2.405,-1.4073,.0146;3.5613,-.7218,-.7488;3.4402,.8018,-.9226;2.1493,-.761,1.3517;2.652,-2.9217,.1406;4.6773,1.3455,-1.6494;2.155,1.206,-1.6569;.9976,-.164,1.807;1.1168,.4185,3.1109;2.3596,.2458,3.6361;-1.161,.7836,1.0502;-2.3204,.5697,.1366;-2.6065,-.2635,-.9816;-3.4703,1.3316,.264;-1.7441,-1.2847,-1.6547;-5.6676,1.4413,-.9723;1.4995,-1.2703,-.583;3.6358,-1.19,-1.7388;4.5026,-.9464,-.2318;3.411,1.2515,.0768;1.8159,-3.4166,.641;2.778,-3.3735,-.8475;3.5563,-3.1221,.7224;4.7474,.933,-2.6623;4.6354,2.4351,-1.7367;5.5984,1.0863,-1.1183;2.1255,2.2877,-1.8157;2.0967,.7218,-2.6384;1.2598,.9337,-1.0954;.3126,.9471,3.598;-.3535,-1.0135,.4974;2.7288,.5759,4.5948;-3.6954,2.1073,.977;-6.3929,.638,-.8383;-5.7212,1.812,-1.9961;-5.883,2.2509,-.2766; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/penthiopyrad_2/gas/ #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 penthiopyrad_2 CONF23 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 37 38 39 40 41 42 43 44 32 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 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 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 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 680 A 656 A 656 1038 680 94 94 2384.4378734467 44 44 44 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 -0.0512188348 0.000000 6.127241 0.000000 6.059826 2.171078 0.000000 7.880412 2.175087 2.176925 0.000000 5.188115 4.635920 4.792307 5.885375 0.000000 3.930696 3.216987 3.017521 4.629633 2.284882 0.000000 8.537724 4.337015 4.366675 3.979191 4.129356 4.626130 0.000000 8.294595 3.370745 3.390115 2.657472 4.584291 4.417264 1.342311 0.000000 2.843048 3.713927 3.960555 5.480607 5.061455 3.056298 7.165722 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;6;7;8;5;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8408,1.4494,.7134;-1.1623,-2.0152,.0005;-1.4751,-1.1712,1.9762;-2.9162,-2.5814,1.1556;-.9203,2.4899,-1.0659;-.0491,.9756,.4067;-4.5642,.6209,-.5366;-4.1869,-.528,.0461;2.3004,-.9385,.8026;3.1673,-1.6444,-.265;2.8821,-1.2548,-1.7255;2.3373,.5612,.6591;2.6942,-1.3951,2.2193;3.8479,-1.9928,-2.662;1.4249,-1.5188,-2.1269;1.2923,1.4245,.4294;1.6876,2.7932,.2747;3.0324,2.9541,.4007;-1.0573,1.5097,-.3467;-2.3878,.843,-.2464;-2.8768,-.4069,.2281;-3.5269,1.4624,-.7337;-2.1309,-1.5546,.833;-5.966,.829,-.8702;1.2656,-1.2487,.6329;3.0284,-2.7271,-.1499;4.2236,-1.4456,-.0443;3.0686,-.1793,-1.8276;2.0542,-.9316,2.9743;2.6041,-2.4812,2.3113;3.7291,-1.1209,2.4436;3.6944,-3.0765,-2.6054;3.6963,-1.6898,-3.7021;4.8909,-1.7888,-2.4013;1.268,-1.2865,-3.1841;1.1614,-2.5713,-1.9728;.7251,-.9106,-1.5515;.9914,3.5893,.0628;-.2706,.2171,1.0308;3.6026,3.8677,.3333;-3.6282,2.4288,-1.1993;-6.566,.8279,.0405;-6.3056,.0303,-1.5299;-6.065,1.7891,-1.3744; 0.3415983 0.1393521 0.1226447 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= 656 RedAO= T EigKep= 1.68D-06 NBF= 656 NBsUse= 654 1.00D-06 EigRej= 7.13D-07 NBFU= 654 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= 675 675 675 675 675 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1559.35421292772 -1559.35421293 1 1.554303078666e+03 -8.433647656103e+03 2.935603709897e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323683051 LenY= 11323219971 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 4.2553 291.37 0.1763 0.000 94 95 0.69158 -1559.19783529 2 Singlet-A 4.5965 269.74 0.0135 0.000 94 96 0.70126 3 Singlet-A 4.6756 265.17 0.0743 0.000 91 95 0.13274 92 95 0.29795 93 95 0.60631 4 Singlet-A 4.8907 253.51 0.0307 0.000 91 95 0.18885 92 95 0.56839 93 95 -0.31106 94 97 0.16405 5 Singlet-A 5.1433 241.06 0.0887 0.000 93 95 0.15774 93 96 -0.12632 94 97 0.64418 6 Singlet-A 5.2241 237.33 0.0076 0.000 93 96 0.68727 94 97 0.11956 7 Singlet-A 5.3208 233.02 0.0018 0.000 94 98 0.59507 94 99 0.30330 94 100 -0.15556 8 Singlet-A 5.4040 229.43 0.0024 0.000 94 98 0.29587 94 99 -0.21823 94 100 0.55569 94 101 0.10255 94 104 0.11933 9 Singlet-A 5.5219 224.53 0.0034 0.000 93 97 -0.17146 94 98 -0.22300 94 99 0.53237 94 100 0.31820 94 101 0.12636 10 Singlet-A 5.6614 219.00 0.0909 0.000 93 97 0.60249 94 97 -0.11480 94 99 0.20086 94 101 -0.11820 PT20825.300S 2022-01-12T19:33:54.000 -88.87369 -24.73242 -24.73194 -24.72916 -19.09940 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2.52193 2.52508 2.54332 2.55235 2.55474 2.55827 2.56826 2.57366 2.58809 2.60985 2.61885 2.63268 2.64266 2.65377 2.66168 2.66883 2.68597 2.70275 2.71236 2.71375 2.72530 2.73283 2.73957 2.74937 2.76064 2.76824 2.77376 2.77516 2.78497 2.80296 2.80581 2.82465 2.83222 2.83702 2.84594 2.86614 2.89600 2.89654 2.91251 2.91970 2.92824 2.93877 2.95500 2.96182 2.96541 2.97446 2.99067 3.00055 3.00931 3.01733 3.02368 3.03990 3.05245 3.06349 3.08420 3.11262 3.13069 3.15791 3.18662 3.19266 3.20122 3.20835 3.24937 3.28455 3.32725 3.34155 3.36664 3.37170 3.39950 3.43394 3.47474 3.51749 3.52631 3.56811 3.60166 3.63054 3.67497 3.69956 3.70053 3.70775 3.73569 3.74823 3.75750 3.76229 3.77118 3.78266 3.79165 3.79585 3.79761 3.80923 3.81848 3.83037 3.84000 3.84994 3.87606 3.87866 3.89294 3.93747 3.96696 3.99307 4.00034 4.02285 4.04271 4.08478 4.11497 4.13341 4.15000 4.16300 4.16657 4.23606 4.24809 4.29987 4.31308 4.36731 4.44838 4.54399 4.73265 4.87533 4.91836 4.96127 4.97529 5.10512 5.12469 5.29294 5.42730 5.81273 6.30915 6.35718 6.38882 6.40576 6.41679 6.49969 6.50912 6.69867 6.79327 8.05111 17.33256 17.51579 17.55566 23.54704 23.63319 23.73501 23.82787 23.84775 23.87314 23.88945 23.89934 23.93177 23.93590 23.97718 23.99387 24.01956 24.09656 24.10081 24.18055 35.48780 35.56815 35.65920 50.05922 66.74555 66.76980 66.82607 189.23261 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 37 38 39 40 41 42 43 44 S F F F O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.127329 -0.034761 -0.073734 -0.066098 -0.313904 -0.042520 0.135885 -0.208915 0.196257 -0.727192 0.233251 0.258285 -0.486531 -0.631802 -0.581081 0.240568 0.266180 -0.515765 -0.595733 0.943574 -0.822366 -0.168811 0.277310 -0.259650 0.120853 0.142355 0.144632 0.161060 0.148377 0.144947 0.154605 0.136893 0.136897 0.135794 0.133547 0.141185 0.152521 0.151324 0.250944 0.163735 0.153931 0.185529 0.188156 0.157597 -0.00000 -3.5935 0.9098 -0.2410 3.7147 -121.1868 -153.1058 -154.0072 -12.1917 8.4463 1.8175 21.5798 -10.3392 -11.2406 -12.1917 8.4463 1.8175 -245.4022 -13.4215 12.2202 -0.9463 71.8057 -43.4778 -31.0654 -16.5002 11.2569 -1.0721 -7115.6978 -2539.4068 -1505.8723 -245.8331 263.5993 115.5073 -34.7453 -21.6402 -54.0601 -1728.6777 -1623.3923 -727.3974 -67.4501 22.9560 3.1236 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES APULGAR 2022-01-12T00:00:00.000 0 Electronic spectrum penthiopyrad_2 CONF23 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1559.3542129 RMSD=3.305e-09 PG=C01 [X(C16H20F3N3O1S1)] 0 3.4042837669 -0.6296716462 2.5601574198 0 -0.5791954017 -0.7432044635 -2.0940978693 0 -1.3765071885 -2.2762207054 -0.7796643022 0 -2.3381994004 -1.8748667013 -2.6909632549 0 -1.1183188997 1.7820038771 1.7561513414 0 -0.1982862669 -0.1871801647 1.0514940797 0 -4.3259042545 0.9430005343 -0.7053621886 0 -3.8152135865 -0.0276237887 -1.4792362258 0 2.4050294506 -1.4072599404 0.0146188619 0 3.5612823088 -0.7217882487 -0.7487725873 0 3.4401863934 0.8018205017 -0.922584537 0 2.1493095407 -0.760978807 1.3517438444 0 2.651980007 -2.9217019173 0.1405560939 0 4.6773408221 1.3455273441 -1.6493631676 0 2.1550073695 1.205964504 -1.6569069462 0 0.9975555105 -0.1639640481 1.807009574 0 1.1168056881 0.4184869801 3.1108880897 0 2.3595654274 0.2458250954 3.6360667071 0 -1.1610069254 0.7836447932 1.0501940541 0 -2.3204174509 0.5696776062 0.1365821482 0 -2.6064679878 -0.2635233795 -0.9816249839 0 -3.4702623184 1.3316022306 0.2640287202 0 -1.7441069167 -1.2846847641 -1.6546810657 0 -5.6675611064 1.4413298033 -0.9722967225 0 1.4995373708 -1.2703272043 -0.5829626719 0 3.6357973498 -1.1899942024 -1.7387941658 0 4.5026447702 -0.9464420201 -0.2317610509 0 3.4109933623 1.2514607097 0.0768414998 0 1.8158556552 -3.4165760355 0.6409560064 0 2.778047483 -3.3734563362 -0.8475076609 0 3.5563314776 -3.1221132847 0.7223675151 0 4.7474392404 0.9329797091 -2.6622526577 0 4.6353785308 2.4351032001 -1.7367030008 0 5.5983625555 1.0863168053 -1.1182704636 0 2.1255198211 2.2877008035 -1.815744287 0 2.0966851726 0.7218381359 -2.6383883051 0 1.2597757388 0.9337199418 -1.0954255132 0 0.3126461375 0.9470555836 3.5979695695 0 -0.3535257168 -1.0134964706 0.4973566835 0 2.7288303405 0.5759429879 4.5947651696 0 -3.6954289238 2.1073374758 0.9770249602 0 -6.3928640856 0.6380144911 -0.8382498637 0 -5.7211810398 1.8120419977 -1.9960711406 0 -5.8830334276 2.2509027014 -0.2766281774 Gaussian 16 12-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C16H20F3N3OS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.2509095999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;6;7;8;5;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4043,-.6297,2.5602;-.5792,-.7432,-2.0941;-1.3765,-2.2762,-.7797;-2.3382,-1.8749,-2.691;-1.1183,1.782,1.7562;-.1983,-.1872,1.0515;-4.3259,.943,-.7054;-3.8152,-.0276,-1.4792;2.405,-1.4073,.0146;3.5613,-.7218,-.7488;3.4402,.8018,-.9226;2.1493,-.761,1.3517;2.652,-2.9217,.1406;4.6773,1.3455,-1.6494;2.155,1.206,-1.6569;.9976,-.164,1.807;1.1168,.4185,3.1109;2.3596,.2458,3.6361;-1.161,.7836,1.0502;-2.3204,.5697,.1366;-2.6065,-.2635,-.9816;-3.4703,1.3316,.264;-1.7441,-1.2847,-1.6547;-5.6676,1.4413,-.9723;1.4995,-1.2703,-.583;3.6358,-1.19,-1.7388;4.5026,-.9464,-.2318;3.411,1.2515,.0768;1.8159,-3.4166,.641;2.778,-3.3735,-.8475;3.5563,-3.1221,.7224;4.7474,.933,-2.6623;4.6354,2.4351,-1.7367;5.5984,1.0863,-1.1183;2.1255,2.2877,-1.8157;2.0967,.7218,-2.6384;1.2598,.9337,-1.0954;.3126,.9471,3.598;-.3535,-1.0135,.4974;2.7288,.5759,4.5948;-3.6954,2.1073,.977;-6.3929,.638,-.8383;-5.7212,1.812,-1.9961;-5.883,2.2509,-.2766; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/penthiopyrad_2/gas/ #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 penthiopyrad_2 CONF23 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 37 38 39 40 41 42 43 44 32 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 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 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 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 1268 A 1124 A 1124 1626 1268 94 94 2384.4378734467 44 44 44 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 -0.0512188348 0.000000 6.127241 0.000000 6.059826 2.171078 0.000000 7.880412 2.175087 2.176925 0.000000 5.188115 4.635920 4.792307 5.885375 0.000000 3.930696 3.216987 3.017521 4.629633 2.284882 0.000000 8.537724 4.337015 4.366675 3.979191 4.129356 4.626130 0.000000 8.294595 3.370745 3.390115 2.657472 4.584291 4.417264 1.342311 0.000000 2.843048 3.713927 3.960555 5.480607 5.061455 3.056298 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7.977258 9.830130 10.735392 9.381249 9.544594 10.022249 10.853941 10.526564 10.378526 11.376699 7.863173 7.919605 7.093403 8.273365 6.558397 10.787481 3.609733 1.780463 0.000000 10.129132 6.355987 6.407548 5.951205 5.201400 6.326492 2.078238 3.303608 9.064158 9.912362 9.457247 8.731641 9.988811 10.687638 8.222358 7.583906 7.989416 9.341839 5.119652 3.960996 4.189897 2.637970 5.615169 1.088940 8.185063 10.226722 10.866800 9.354291 9.603914 10.342806 10.907287 10.974292 10.620863 11.570958 8.155192 8.461197 7.309249 7.422868 6.467674 10.034947 2.525445 1.782345 1.781931 0.000000 C16H20F3N3OS 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 0 0 0 0 0 0 0 0 339.2509095999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;6;7;8;5;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8408,1.4494,.7134;-1.1623,-2.0152,.0005;-1.4751,-1.1712,1.9762;-2.9162,-2.5814,1.1556;-.9203,2.4899,-1.0659;-.0491,.9756,.4067;-4.5642,.6209,-.5366;-4.1869,-.528,.0461;2.3004,-.9385,.8026;3.1673,-1.6444,-.265;2.8821,-1.2548,-1.7255;2.3373,.5612,.6591;2.6942,-1.3951,2.2193;3.8479,-1.9928,-2.662;1.4249,-1.5188,-2.1269;1.2923,1.4245,.4294;1.6876,2.7932,.2747;3.0324,2.9541,.4007;-1.0573,1.5097,-.3467;-2.3878,.843,-.2464;-2.8768,-.4069,.2281;-3.5269,1.4624,-.7337;-2.1309,-1.5546,.833;-5.966,.829,-.8702;1.2656,-1.2487,.6329;3.0284,-2.7271,-.1499;4.2236,-1.4456,-.0443;3.0686,-.1793,-1.8276;2.0542,-.9316,2.9743;2.6041,-2.4812,2.3113;3.7291,-1.1209,2.4436;3.6944,-3.0765,-2.6054;3.6963,-1.6898,-3.7021;4.8909,-1.7888,-2.4013;1.268,-1.2865,-3.1841;1.1614,-2.5713,-1.9728;.7251,-.9106,-1.5515;.9914,3.5893,.0628;-.2706,.2171,1.0308;3.6026,3.8677,.3333;-3.6282,2.4288,-1.1993;-6.566,.8279,.0405;-6.3056,.0303,-1.5299;-6.065,1.7891,-1.3744; 0.3415983 0.1393521 0.1226447 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= 1124 RedAO= T EigKep= 1.11D-06 NBF= 1124 NBsUse= 1121 1.00D-06 EigRej= 9.78D-07 NBFU= 1121 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= 1245 1245 1245 1245 1245 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1559.35960181040 -1559.39959541722 -0.039993606824 -1559.43964688732 -0.040051470102 -1559.44033967652 -0.000692789201 -1559.44041039980 -0.000070723274 -1559.44042008060 -0.000009680797 -1559.44042196025 -0.000001879654 -1559.44042200927 -0.000000049023 -1559.44042203407 -0.000000024798 -1559.44042203476 -0.000000000686 -1559.44042203516 -0.000000000407 -1559.44042203522 -0.000000000058 -1559.44042204 12 1.553906659856e+03 -8.433819501309e+03 2.936085764805e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321383411 LenY= 11319774319 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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24.37105 24.41772 24.42361 24.46569 24.54153 24.55047 24.64167 24.76623 25.14823 25.22947 25.45529 25.47563 25.59662 36.11968 36.16239 36.23890 50.47953 67.00241 67.03274 67.05519 189.72331 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 37 38 39 40 41 42 43 44 S F F F O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.368661 -0.454893 -0.450635 -0.467668 -0.804541 -0.718690 -0.448819 -0.704728 -0.129861 -0.367582 -0.267325 0.921647 -0.428346 -0.485787 -0.626508 0.472320 -0.053182 -0.512676 0.522207 0.082066 -0.118910 0.052435 1.973989 -0.058426 0.255398 0.143509 0.154370 0.161485 0.143264 0.150329 0.154018 0.146900 0.137359 0.139245 0.140379 0.153650 0.292606 0.164355 0.288946 0.155630 0.203957 0.149955 0.151532 0.155684 -0.00000 -3.5275 0.7905 -0.1938 3.6201 -121.6737 -152.6281 -153.2252 -11.8218 8.0830 1.7776 20.8353 -10.1191 -10.7162 -11.8218 8.0830 1.7776 -241.6145 -14.8614 13.3170 -2.1924 68.7164 -41.8839 -31.2170 -16.2689 11.4531 -1.1333 -7138.0924 -2535.5523 -1502.3231 -236.1079 254.2983 117.6598 -35.4311 -22.1937 -55.0898 -1727.5097 -1620.1281 -724.2488 -67.7280 20.8501 5.1775 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES APULGAR 2022-01-12T00:00:00.000 0 Single Point penthiopyrad_2 CONF23 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1559.440422 RMSD=3.261e-09 Dipole=-1.3912742,0.2917255,-0.0883631 Quadrupole=15.6423832,-7.1928859,-8.4494973,-10.1018476,-0.395956,-3.0026528 PG=C01 [X(C16H20F3N3O1S1)] 0 3.4042837669 -0.6296716462 2.5601574198 0 -0.5791954017 -0.7432044635 -2.0940978693 0 -1.3765071885 -2.2762207054 -0.7796643022 0 -2.3381994004 -1.8748667013 -2.6909632549 0 -1.1183188997 1.7820038771 1.7561513414 0 -0.1982862669 -0.1871801647 1.0514940797 0 -4.3259042545 0.9430005343 -0.7053621886 0 -3.8152135865 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