Gaussian 16 GINC-BELVIS19 APULGAR Optimization penthiopyrad_2 CONF15 gas EM64L-G16RevC.01 4-Oct-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:3.2894,-1.4243,2.2016;-2.3618,-2.0947,-.8591;-3.0752,-1.3717,-2.7587;-1.0279,-1.0439,-2.1799;-1.1572,1.0935,2.1693;-.1657,-.3614,.7402;-3.8021,1.9619,-.8283;-3.6578,.9095,-1.6144;2.5962,-.9627,-.4673;3.5478,.2135,-.7322;2.9868,1.6024,-.4278;2.1615,-1.0036,.9683;3.2329,-2.2818,-.9053;4.0975,2.6437,-.5226;1.8345,1.9768,-1.3558;.9463,-.7008,1.5216;.93,-.8035,2.9449;2.1343,-1.1794,3.4392;-1.1283,.5285,1.0965;-2.1712,.8236,.0843;-2.679,.2095,-1.0848;-2.9461,1.9562,.201;-2.3011,-1.0812,-1.7268;-4.786,2.9645,-1.1542;1.7067,-.819,-1.0888;3.8602,.1767,-1.7826;4.4575,.0567,-.1419;2.6125,1.6013,.6018;4.1652,-2.4729,-.3705;2.5669,-3.1242,-.721;3.4663,-2.2603,-1.9703;4.5205,2.6791,-1.5295;3.7261,3.6422,-.2878;4.9114,2.424,.1699;1.4564,2.9733,-1.1237;2.1575,1.9824,-2.3998;.9889,1.2932,-1.2768;.0677,-.6023,3.5583;-.1432,-.6838,-.2107;2.397,-1.3354,4.4729;-2.9222,2.7287,.9515;-4.8839,3.6515,-.318;-5.7461,2.4892,-1.3396;-4.4863,3.5209,-2.0407; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4224692/Gau-22411.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4224692/" 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 CONF15 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 1.7234 1.7106 1.3356 1.3223 1.3519 1.2128 1.4008 1.3586 1.0043 1.3215 1.3387 1.4421 1.3147 1.5359 1.5005 1.5289 1.0946 1.5286 1.0964 1.0957 1.5254 1.5261 1.0954 1.3691 1.0916 1.0895 1.0905 1.0927 1.0909 1.091 1.0908 1.0929 1.0902 1.4271 1.355 1.0772 1.0779 1.4829 1.4148 1.3773 1.4903 1.0773 1.0867 1.0872 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92.3425 125.0886 115.6386 118.3223 112.5874 119.5879 127.8094 105.4063 111.4351 110.6928 107.7557 111.7901 108.1419 106.7963 115.7264 108.424 108.1681 109.0182 109.1157 105.9477 109.9126 112.2647 108.1577 110.153 107.9371 108.2854 120.1089 110.2207 129.6284 111.4865 111.3486 110.6019 107.6963 107.4031 108.1375 111.1791 111.3169 111.4894 107.485 107.6125 107.5576 110.8801 111.0366 112.8142 107.5174 106.7734 107.5621 122.1835 124.3855 113.4095 111.9424 124.3027 123.7542 112.0819 120.5666 127.3474 123.6438 119.6232 116.721 136.893 120.0974 102.999 111.6581 118.4476 129.8526 107.3473 123.1432 129.5094 108.2819 106.3497 111.4591 107.2069 112.2108 111.0557 109.0877 109.6979 110.5812 109.1503 109.1707 109.1306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 177.4171 -0.446 0.5296 179.8495 -145.9233 35.8796 22.6832 -155.5138 -3.138 175.5936 -171.4657 7.2659 -0.3572 178.3308 0.464 -179.4199 -178.0919 2.0243 170.124 50.6127 -69.802 -11.4094 -130.9206 108.6646 0.1121 177.9931 -59.0924 178.1029 63.6392 175.8369 53.0323 -61.4315 59.3944 -63.4103 -177.874 -69.7712 107.625 54.6849 -127.9188 171.9736 -10.6301 59.6365 179.9412 -59.7939 -65.2331 55.0716 175.3365 176.6713 -63.024 57.2409 171.0563 -65.9693 53.4415 -66.4533 56.521 175.9318 48.8269 171.8013 -68.788 61.4317 -178.7615 -58.6529 -62.7766 57.0302 177.1388 179.1835 -61.0097 59.099 -179.6012 -60.138 60.6928 -56.7623 62.7009 -176.4683 61.0627 -179.4741 -58.6433 -178.1137 0.2651 4.2866 -177.3346 178.4643 -1.8401 0.127 179.8226 -0.4663 -179.7296 179.8361 0.5728 -161.597 16.9868 19.6176 -161.7986 178.8963 1.3234 0.1538 -177.4191 -179.3615 0.5125 -0.3546 179.5193 -124.0022 -2.3627 117.6099 53.4321 175.0717 -64.9557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2383.9152282622 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= 1.46D-06 NBF= 656 NBsUse= 654 1.00D-06 EigRej= 6.19D-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) 0.00016 0.00072 0.00133 0.00300 0.00372 0.00420 0.00423 0.00446 0.00517 0.00895 0.01276 0.01426 0.01573 0.01720 0.01823 0.01985 0.02076 0.02163 0.02399 0.02427 0.02452 0.03096 0.03323 0.03583 0.03648 0.03884 0.04535 0.04752 0.04897 0.04941 0.05108 0.05236 0.05452 0.05523 0.05551 0.05574 0.05594 0.05615 0.06338 0.07721 0.07825 0.08854 0.10278 0.12525 0.12782 0.14848 0.15689 0.15914 0.15955 0.15966 0.15979 0.15994 0.16001 0.16004 0.16005 0.16011 0.16013 0.16042 0.16063 0.16119 0.16305 0.16957 0.17343 0.18398 0.18893 0.22531 0.22977 0.23807 0.23960 0.24501 0.24649 0.24835 0.24920 0.25014 0.25107 0.25485 0.26071 0.27312 0.28776 0.29468 0.29692 0.29952 0.30113 0.30673 0.31775 0.32706 0.33297 0.33955 0.34080 0.34160 0.34296 0.34467 0.34499 0.34561 0.34625 0.34648 0.34701 0.34716 0.34744 0.34846 0.34945 0.35104 0.35163 0.35318 0.35813 0.36259 0.36328 0.36691 0.38081 0.39114 0.39983 0.41112 0.43313 0.46101 0.46601 0.48226 0.50241 0.52153 0.53606 0.54012 0.54977 0.56902 0.59539 0.62192 0.67774 0.99128 -9.14563919e-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 3.30172 3.27673 2.56318 2.51756 2.59637 2.31326 2.66509 2.58407 1.90166 2.53658 2.55138 2.75115 2.50997 2.92104 2.84975 2.90998 2.06742 2.90615 2.07436 2.07295 2.89965 2.90078 2.07197 2.60258 2.06687 2.06457 2.06677 2.07094 2.06714 2.06763 2.06690 2.07115 2.06339 2.71086 2.57097 2.03665 2.03919 2.81852 2.69013 2.61819 2.82723 2.03596 2.05778 2.06024 2.06076 1.60492 2.21814 2.00934 2.05262 1.96173 2.08575 2.23570 1.83224 1.95560 1.93588 1.86809 1.95545 1.87778 1.86557 2.02132 1.88627 1.89166 1.90314 1.90002 1.85437 1.91965 1.96108 1.88058 1.93144 1.88510 1.88337 2.11156 1.91928 2.25201 1.93518 1.93707 1.92899 1.88306 1.88510 1.89273 1.93496 1.93960 1.94319 1.87947 1.88127 1.88275 1.93215 1.93508 1.95685 1.88046 1.87118 1.88508 2.12043 2.17477 1.98757 1.95597 2.15127 2.17583 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0.00003 0.00003 0.00002 0.00000 -0.00000 0.00007 0.00009 0.00008 0.00005 0.00007 0.00006 0.00002 0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -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 -0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00004 0.00001 0.00003 -0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -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 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00003 0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00002 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0.00003 0.00008 -0.00010 -0.00005 0.00005 0.00004 0.00003 0.00011 0.00010 0.00009 3.30173 3.27676 2.56318 2.51758 2.59635 2.31326 2.66509 2.58404 1.90166 2.53659 2.55136 2.75116 2.50997 2.92104 2.84973 2.90999 2.06742 2.90615 2.07436 2.07294 2.89965 2.90079 2.07196 2.60257 2.06687 2.06457 2.06677 2.07094 2.06714 2.06762 2.06690 2.07115 2.06339 2.71086 2.57096 2.03665 2.03919 2.81852 2.69013 2.61819 2.82721 2.03596 2.05778 2.06023 2.06076 1.60491 2.21810 2.00935 2.05264 1.96173 2.08574 2.23572 1.83224 1.95560 1.93588 1.86808 1.95545 1.87779 1.86556 2.02131 1.88626 1.89166 1.90314 1.90003 1.85438 1.91966 1.96106 1.88059 1.93143 1.88511 1.88336 2.11156 1.91927 2.25202 1.93518 1.93707 1.92898 1.88307 1.88510 1.89274 1.93496 1.93960 1.94319 1.87947 1.88127 1.88275 1.93215 1.93508 1.95685 1.88046 1.87118 1.88507 2.12045 2.17474 1.98758 1.95597 2.15126 2.17584 1.95703 2.09413 2.23202 2.16442 2.08816 2.03054 2.38056 2.10270 1.79982 1.95365 2.06960 2.25968 1.87732 2.15341 2.25244 1.88543 1.83881 1.94789 1.87005 1.97799 1.93657 1.89612 1.91201 1.91517 1.91496 1.91503 1.91048 3.11101 -0.00506 0.00458 -3.14064 -2.84276 0.33173 0.21164 -2.89706 0.00324 3.13283 -3.04926 0.08033 -0.00508 3.13617 0.00625 -3.13104 -3.13497 0.01092 3.10846 1.01677 -1.08108 -0.03353 -2.12522 2.06012 0.00198 3.12139 -0.94457 -3.08473 1.19574 3.13898 0.99883 -1.00389 1.10993 -1.03022 -3.03294 -1.05273 2.05797 1.13619 -2.03629 -3.10145 0.00926 1.08708 -3.10347 -1.00279 -1.11263 0.98000 3.08068 3.11769 -1.07287 1.02782 3.07942 -1.04382 1.02854 -1.07255 1.08739 -3.12344 0.94353 3.10348 -1.10735 1.10007 -3.09349 -0.99421 -1.07703 1.01259 3.11188 -3.13504 -1.04542 1.05386 -3.07882 -0.99275 1.11567 -0.92545 1.16062 -3.01414 1.13363 -3.06349 -0.95506 -3.10756 0.00442 0.06221 -3.10900 3.10984 -0.04751 -0.00108 3.12476 -0.00287 -3.14048 -3.12844 0.01713 -2.91133 0.21194 0.24171 -2.91819 3.12698 0.01062 0.00160 -3.11477 -3.13315 0.00382 -0.00452 3.13244 -2.15041 -0.01711 2.08770 0.96453 3.09783 -1.08054 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.001758 0.000293 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.572706e-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 1.7472 1.734 1.3564 1.3322 1.3739 1.2241 1.4103 1.3674 1.0063 1.3423 1.3501 1.4558 1.3282 1.5457 1.508 1.5399 1.094 1.5379 1.0977 1.097 1.5344 1.535 1.0964 1.3772 1.0937 1.0925 1.0937 1.0959 1.0939 1.0941 1.0938 1.096 1.0919 1.4345 1.3605 1.0777 1.0791 1.4915 1.4236 1.3855 1.4961 1.0774 1.0889 1.0902 1.0905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 91.955 127.09 115.1264 117.6062 112.399 119.5048 128.0961 104.9795 112.0475 110.9176 107.0338 112.0388 107.5887 106.8895 115.8134 108.0752 108.384 109.0419 108.863 106.2478 109.9878 112.3614 107.7494 110.6631 108.0085 107.909 120.9835 109.9664 129.0308 110.8776 110.9859 110.5228 107.8916 108.0082 108.4456 110.865 111.1309 111.3368 107.6855 107.7886 107.8736 110.7039 110.8721 112.119 107.7422 107.2104 108.007 121.4917 124.6053 113.8792 112.0687 123.2589 124.6657 112.1297 119.9866 127.8833 124.0135 119.6422 116.3407 136.3969 120.4751 103.1223 111.9359 118.5788 129.4703 107.5621 123.3821 129.0553 108.0279 105.3554 111.605 107.1461 113.3309 110.9574 108.6394 109.5533 109.7296 109.7186 109.7229 109.4619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 178.2497 -0.2904 0.2639 -179.9438 -162.8784 19.009 12.1292 -165.9834 0.1876 179.5 -174.7114 4.601 -0.2894 179.7002 0.353 -179.3977 -179.6355 0.6138 178.1531 58.3072 -61.8911 -1.8592 -121.705 118.0966 0.1154 178.8418 -54.1189 -176.7417 68.5113 179.852 57.2293 -57.5177 63.5952 -59.0275 -173.7746 -60.3133 117.9202 65.1023 -116.6642 -177.6959 0.5377 62.2824 -177.8189 -57.4585 -63.7515 56.1472 176.5076 178.6283 -61.473 58.8874 176.4453 -59.799 58.9392 -61.4441 62.3116 -178.9502 54.0684 177.8241 -63.4377 63.0297 -177.2436 -56.9634 -61.7093 58.0175 178.2976 -179.6253 -59.8985 60.3816 -176.3985 -56.876 63.9283 -53.0198 66.5028 -172.693 64.9571 -175.5204 -54.7161 -178.048 0.2531 3.5632 -178.1357 178.1795 -2.7238 -0.0605 179.0362 -0.1658 -179.9379 -179.2474 0.9805 -166.8095 12.1515 13.8463 -167.1927 179.1671 0.616 0.0867 -178.4645 -179.5177 0.2142 -0.2535 179.4784 -123.2126 -0.9827 119.6147 55.257 177.4869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0499926177 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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2.155733 1.097705 2.161373 3.459678 2.732701 2.753983 2.805965 4.542342 5.705842 5.714824 6.017028 6.560875 6.525959 7.748293 5.803011 9.581215 2.435086 0.000000 3.014016 6.625985 7.638176 5.540955 6.725375 4.894968 8.977536 8.495299 2.159208 1.096955 2.158511 2.830548 2.739571 2.691119 3.488698 4.107867 4.927811 4.562985 6.130425 7.024987 7.284181 8.229180 6.703265 10.347814 3.039168 1.755585 0.000000 3.202030 6.460273 7.396105 5.246513 5.075470 3.876940 7.598592 7.450469 2.829380 2.143665 1.096438 2.689154 4.239018 2.144041 2.143267 3.237150 3.888190 3.900784 4.736410 5.723432 6.342367 6.683640 6.280178 8.870864 3.208524 3.050892 2.481346 0.000000 3.052269 5.617697 6.988078 5.272593 6.919690 4.823537 9.027295 8.341882 2.183572 2.813289 4.259702 2.821778 1.093739 5.176844 5.139794 4.078868 4.914911 4.577927 6.188936 7.016024 7.059161 8.376134 6.155322 10.469884 3.054594 3.114311 2.561844 4.434516 0.000000 3.679385 3.970216 5.471601 4.033471 6.091448 3.908091 7.741829 6.959085 2.184019 3.497758 4.780686 2.764241 1.092525 6.008357 5.180306 3.577796 4.610794 4.719962 5.209449 5.826780 5.696635 7.212102 4.678961 9.177859 2.484859 3.730351 3.755157 4.953729 1.767509 0.000000 4.385272 4.889777 5.802996 4.186173 7.074796 4.802044 8.356134 7.490332 2.179061 2.769373 4.224680 3.472362 1.093688 5.156678 4.676094 4.548588 5.729170 5.753870 6.114512 6.589318 6.312341 7.940240 5.201044 9.746958 2.461652 2.505472 3.057630 4.753772 1.769758 1.773667 0.000000 5.641812 7.958045 8.246724 6.177493 7.721308 6.235598 9.172478 8.784699 4.263790 2.792761 2.180207 5.075808 5.206972 1.095895 2.792959 5.926891 6.846939 6.794174 7.127184 7.679612 7.856259 8.598185 7.498382 10.322429 4.459942 2.578598 3.063967 3.065269 5.401031 6.202570 5.077626 0.000000 5.481284 8.347748 8.789061 6.682840 7.078003 6.062560 8.946195 8.816997 4.774406 3.478494 2.182027 5.092277 6.013705 1.093882 2.766705 5.672357 6.321594 6.277948 6.741299 7.444262 7.916126 8.200224 7.874198 10.038262 4.991493 3.768496 3.697931 2.490751 6.171951 6.915398 6.166275 1.768029 0.000000 4.626174 8.386729 9.087215 6.923273 7.569988 6.222686 9.781407 9.506592 4.199376 2.750303 2.184797 4.601838 5.132684 1.094140 3.485614 5.538593 6.153691 5.797672 7.174074 8.033950 8.447516 8.996901 8.157321 11.006975 4.757270 3.088228 2.465017 2.497051 5.022625 6.133673 5.300599 1.769398 1.768728 0.000000 5.522198 6.471341 6.683003 4.721298 5.279582 4.379287 6.492374 6.395660 4.145282 3.501141 2.177101 4.441817 5.592344 2.721777 1.093758 4.549059 5.454482 5.952517 4.790048 5.192011 5.612559 5.847877 5.778090 7.550204 3.825635 3.782497 4.314683 2.516766 6.152814 6.225214 5.765263 3.066682 2.510494 3.736944 0.000000 5.601641 5.774597 5.781583 3.794547 5.959151 4.444114 6.636414 6.179477 3.435650 2.789760 2.180910 4.305008 4.615865 2.832593 1.096008 4.719195 5.927172 6.392795 5.148015 5.345321 5.344787 6.228185 5.070811 7.772396 2.952708 2.597064 3.781238 3.063873 5.305195 5.298150 4.501097 2.659363 3.191783 3.834102 1.768659 0.000000 4.629593 4.753139 5.212401 3.148256 4.199490 2.800388 5.465986 5.180921 2.854730 2.861566 2.193344 3.175304 4.290375 3.486223 1.091898 3.182477 4.355250 5.040073 3.434899 3.858420 4.188838 4.810314 4.190937 6.719375 2.284353 3.240668 3.856505 2.471048 5.021993 4.730393 4.557345 3.824874 3.746243 4.341402 1.759340 1.770134 0.000000 3.621146 5.506053 7.260625 5.886105 2.352901 2.838839 6.363815 6.599074 4.778515 5.679201 5.511093 3.367502 5.696552 6.825019 5.658958 2.217023 1.077747 2.163445 2.899386 4.352350 5.512836 5.109812 5.942395 7.610562 4.909722 6.652240 5.959743 4.682086 5.945549 5.485221 6.678383 7.679652 7.019119 7.032450 5.956252 6.586557 4.905069 0.000000 4.270829 2.521085 3.834785 2.105138 3.157480 1.006316 4.574326 4.089017 2.683597 3.850676 4.049032 2.579827 3.611191 5.565878 3.551018 2.051067 3.368438 4.359329 2.039081 2.536399 2.778254 3.896212 2.549486 6.022399 1.954146 4.320672 4.691459 4.015780 4.490440 3.416520 4.137136 5.939201 6.034632 6.155049 4.278137 3.960600 2.544003 3.807506 0.000000 2.457934 7.242082 9.111196 7.455614 4.907183 4.658158 8.854058 8.934620 4.997625 5.576550 5.634001 3.553764 5.627794 6.626530 6.432642 3.364760 2.195084 1.079091 5.252561 6.730770 7.728483 7.634094 7.818387 10.154912 5.647989 6.646689 5.349386 4.697851 5.374012 5.637803 6.693160 7.575175 6.938001 6.410060 6.813316 7.369129 6.035258 2.636402 5.405299 0.000000 7.775855 5.218257 5.581948 5.259533 2.697226 4.183017 2.141102 3.256763 7.067021 7.838366 7.252205 6.504496 8.182973 8.512472 6.238826 5.288581 5.586742 6.919028 2.856232 2.227407 3.262188 1.077385 4.715096 2.851819 6.361417 8.360314 8.691290 6.926149 8.984029 7.925938 8.699154 9.009910 8.407407 9.286202 6.135878 6.784063 5.296821 5.028609 4.589280 7.595577 0.000000 10.124156 6.374609 5.953608 6.386864 5.190632 6.324565 2.078132 3.303779 9.009940 9.745108 9.169727 8.705463 10.025711 10.340850 7.920006 7.587593 8.042069 9.385786 5.116636 3.960736 4.189610 2.637286 5.615574 1.088931 8.135093 10.068602 10.704149 9.035170 10.944320 9.725858 10.357483 10.658395 10.196482 11.233959 7.755295 8.207331 7.049318 7.516123 6.454978 10.097641 2.524779 0.000000 10.533375 5.776752 5.057638 6.076152 5.931890 6.612638 2.090581 2.705278 9.146703 10.031166 9.699533 9.005365 9.938878 10.950124 8.443626 7.972809 8.585986 9.935984 5.576980 4.199645 3.880424 3.220885 5.059774 1.090232 8.194571 10.236841 11.021587 9.687492 10.922728 9.515092 10.169966 11.158682 10.960859 11.845015 8.476256 8.571479 7.518975 8.153299 6.540772 10.719825 3.602181 1.781992 0.000000 10.386086 6.117086 5.117888 5.766757 5.980114 6.531389 2.092986 2.732030 8.811429 9.450338 8.934695 8.809271 9.762607 10.029023 7.545523 7.887156 8.620373 9.931559 5.564536 4.191168 3.892331 3.204612 5.090286 1.090505 7.823677 9.582282 10.487420 9.015256 10.761558 9.527401 9.908482 10.165872 9.935698 11.000366 7.429209 7.597200 6.760550 8.295160 6.394798 10.766635 3.576004 1.782261 1.780462 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:-3.849,-1.3516,.815;1.7996,.7467,2.3146;3.0923,2.3299,1.5694;1.1778,1.9374,.6088;1.0054,-2.7027,-.6682;.0119,-.8667,.2716;4.4705,-.4784,-.8928;4.1732,.5607,-.0968;-2.349,1.0493,.6553;-3.2243,1.6609,-.4623;-2.9106,1.1898,-1.8922;-2.3599,-.4584,.6216;-2.7553,1.5994,2.035;-3.9095,1.8081,-2.8792;-1.4683,1.5098,-2.3092;-1.3125,-1.3289,.4172;-1.6988,-2.7104,.4091;-3.0351,-2.8687,.6089;1.0735,-1.5555,-.2465;2.3738,-.8266,-.298;2.9112,.364,.2676;3.4326,-1.3299,-1.0364;2.2723,1.3489,1.195;5.7984,-.5733,-1.4821;-1.3212,1.3766,.4727;-3.1233,2.753,-.4148;-4.2753,1.4399,-.2386;-3.036,.1009,-1.9204;-3.7877,1.3287,2.2739;-2.1123,1.1971,2.8214;-2.6795,2.6903,2.0503;-3.8191,2.9002,-2.8934;-3.7334,1.4469,-3.8967;-4.9406,1.5615,-2.609;-1.2937,1.2214,-3.3497;-1.2656,2.5833,-2.2216;-.7361,.9771,-1.699;-1.0033,-3.5176,.2468;.1568,.0989,.5154;-3.5942,-3.7908,.6512;3.4804,-2.2281,-1.6295;5.8564,-1.4925,-2.063;6.5483,-.5902,-.6909;5.9749,.2844,-2.1319; 0.3308934 0.1338423 0.1239944 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= 1.38D-06 NBF= 656 NBsUse= 654 1.00D-06 EigRej= 5.31D-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 8.49285345e-01 1.05062837e+00 -2.65202826e-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 0.014691202 -0.003995439 0.001518971 0.000182213 -0.012691896 0.010151626 -0.007332097 -0.004667613 -0.010924426 0.016278489 -0.000106373 -0.003923128 0.000314608 0.007829774 0.015980242 0.001018821 -0.003788052 -0.005160579 -0.006171974 0.010389593 0.002261855 -0.008654148 -0.006148648 -0.016106614 -0.002662344 -0.000530317 -0.001957856 0.003397088 0.000007903 -0.001823362 -0.000037347 0.000752364 0.001709440 -0.000374917 -0.000329379 -0.006476316 0.001585081 -0.004041948 -0.002879814 0.002567060 0.003014575 0.000898855 -0.004265395 0.000652578 -0.001527011 0.000205523 -0.000377986 0.003303026 -0.005897578 0.000861975 0.002549671 -0.001643269 -0.000245810 0.010468276 -0.003943134 -0.002183306 -0.009209252 0.003445058 -0.002022228 0.002457711 0.007293000 -0.006765715 0.002385755 0.002735706 0.007324423 0.009484621 -0.005650660 0.010738894 0.002472542 -0.005904457 0.006363296 -0.000932180 -0.000787595 0.000348247 0.000316819 0.000055655 0.000232924 -0.001212076 0.000333474 -0.000193443 0.000614872 -0.000454067 -0.000476618 0.000824098 0.001236645 0.000088668 0.001084952 -0.001368735 -0.001420745 0.000598589 0.000419390 0.000233572 -0.002129493 0.000548598 -0.000258203 -0.002161920 -0.000907285 0.001921462 0.000392642 0.001493330 -0.000698455 0.001337439 -0.000456530 0.002022253 0.000566264 0.001087218 -0.000175534 -0.001825995 -0.000779118 -0.001257312 0.000426746 -0.001426711 0.001154744 -0.000792639 -0.001240838 -0.000874027 -0.003271007 0.000756349 -0.000279762 0.000757787 0.000390072 -0.000391276 0.000375223 0.000236277 0.000975462 0.001647800 -0.001314486 -0.001429423 -0.000446741 0.001001831 0.000436801 -0.001825414 0.016278489 0.004640286 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1559.35388192769 -1559.35388954572 -0.000007618034 -1559.35388954443 0.000000001299 -1559.35388962819 -0.000000083766 -1559.35388963142 -0.000000003227 -1559.35388963364 -0.000000002224 -1559.35388963377 -0.000000000131 -1559.35388963389 -0.000000000113 -1559.35388963371 0.000000000173 -1559.35388963394 -0.000000000221 -1559.35388963390 0.000000000038 -1559.35388963 11 1.554297618584e+03 -8.406585924863e+03 2.921991620530e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773930411 LenY= 3773467331 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) PT282208.600S Tue Oct 4 17:50:13 2022 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 -0.160125 -0.053109 -0.083678 -0.076391 -0.299051 0.169943 0.161179 -0.196465 -0.001818 -0.441715 0.138796 0.676696 -0.545113 -0.559670 -0.611576 -0.083607 -0.064110 -0.380850 -0.446020 0.721708 -1.063461 0.015490 0.452103 -0.270797 0.112162 0.137598 0.143644 0.173985 0.154306 0.152132 0.138872 0.140187 0.135791 0.139638 0.139069 0.141985 0.111936 0.145339 0.191429 0.160724 0.152810 0.157043 0.186991 0.186002 -0.00000 -88.87387 -24.73153 -24.73148 -24.72850 -19.09966 -14.43324 -14.37011 -14.36332 -10.45224 -10.29666 -10.24567 -10.24343 -10.24113 -10.22210 -10.21235 -10.20215 -10.19763 -10.19416 -10.17399 -10.17154 -10.16866 -10.16482 -10.15585 -10.15561 -7.96011 -5.92303 -5.91932 -5.91600 -1.33719 -1.25180 -1.24493 -1.09807 -1.05529 -0.95580 -0.89304 -0.87989 -0.83192 -0.82554 -0.78300 -0.77995 -0.74756 -0.72239 -0.71550 -0.68456 -0.68271 -0.67128 -0.63854 -0.62865 -0.62358 -0.61530 -0.60274 -0.59189 -0.57299 -0.56072 -0.55007 -0.53087 -0.51741 -0.51636 -0.49938 -0.49275 -0.49154 -0.47351 -0.46621 -0.46007 -0.45265 -0.45031 -0.44934 -0.44307 -0.44210 -0.43697 -0.43456 -0.43068 -0.42398 -0.41529 -0.41216 -0.40290 -0.40096 -0.39277 -0.38555 -0.37398 -0.37029 -0.35922 -0.35623 -0.34223 -0.34099 -0.32542 -0.32252 -0.31853 -0.31554 -0.29987 -0.28484 -0.27420 -0.24362 -0.21884 -0.04833 -0.03464 -0.01540 -0.01143 0.00213 0.00873 0.01489 0.01551 0.01922 0.02441 0.02939 0.03149 0.03664 0.04093 0.04130 0.04564 0.04881 0.05088 0.05254 0.05694 0.05872 0.06385 0.06644 0.07034 0.07253 0.07711 0.08030 0.08277 0.08688 0.08918 0.09156 0.09347 0.09748 0.10122 0.10379 0.10771 0.10912 0.11425 0.11591 0.11672 0.12384 0.12518 0.13147 0.13791 0.13823 0.14169 0.14576 0.14791 0.14973 0.15154 0.15611 0.15801 0.16030 0.16209 0.16466 0.16686 0.16888 0.17281 0.17721 0.18000 0.18217 0.18336 0.18414 0.18970 0.19153 0.19337 0.19447 0.19914 0.20164 0.20455 0.20530 0.20885 0.21077 0.21467 0.21788 0.22026 0.22267 0.22525 0.22917 0.23080 0.23287 0.23621 0.23785 0.24016 0.24608 0.24753 0.24945 0.25147 0.25512 0.25784 0.26158 0.26269 0.26814 0.26892 0.27229 0.27418 0.27746 0.28170 0.28251 0.28551 0.29224 0.29772 0.30289 0.30374 0.30634 0.31243 0.31332 0.32081 0.32110 0.32513 0.32922 0.33199 0.33798 0.34097 0.34893 0.35079 0.35327 0.35678 0.35861 0.36323 0.36956 0.37171 0.37833 0.37987 0.38376 0.38791 0.40162 0.40275 0.40426 0.41043 0.41834 0.41857 0.42800 0.42894 0.43250 0.43852 0.44187 0.44873 0.45101 0.46223 0.46446 0.46972 0.47215 0.48010 0.48891 0.49085 0.49219 0.49694 0.50202 0.51204 0.51887 0.52146 0.52575 0.52960 0.53280 0.54223 0.55038 0.56110 0.56952 0.57552 0.57885 0.58058 0.58711 0.58846 0.59629 0.60171 0.61053 0.61204 0.61904 0.63190 0.63370 0.63826 0.64579 0.65010 0.65221 0.66268 0.66518 0.67254 0.67721 0.68207 0.69113 0.69318 0.69732 0.70190 0.70417 0.70883 0.71038 0.72035 0.72425 0.72812 0.73256 0.74153 0.74540 0.74781 0.75654 0.76165 0.77053 0.77574 0.77748 0.78035 0.78819 0.79345 0.79970 0.80176 0.80716 0.81781 0.82244 0.82780 0.83387 0.83665 0.85082 0.85612 0.86437 0.87307 0.87517 0.88424 0.88574 0.89994 0.90955 0.91309 0.92167 0.92819 0.93494 0.94651 0.95026 0.95777 0.96961 0.97777 0.98116 0.99044 1.00933 1.01283 1.02082 1.03117 1.03461 1.04066 1.05141 1.07167 1.07547 1.07973 1.08847 1.09517 1.10722 1.11067 1.12400 1.13525 1.14835 1.15276 1.16015 1.17493 1.18657 1.19734 1.20509 1.21118 1.22149 1.23719 1.24150 1.26121 1.26935 1.28850 1.29514 1.30405 1.30834 1.32728 1.35194 1.35834 1.36910 1.37141 1.38146 1.38412 1.40363 1.40902 1.42478 1.43689 1.44524 1.44943 1.45629 1.46362 1.46476 1.46731 1.47284 1.47846 1.48948 1.49563 1.49871 1.50553 1.51117 1.51833 1.52121 1.52791 1.53065 1.53338 1.54840 1.55246 1.56142 1.56754 1.57605 1.58487 1.59281 1.59923 1.60637 1.61447 1.62213 1.62388 1.62910 1.63670 1.64528 1.64639 1.64865 1.65351 1.66393 1.67085 1.67546 1.68224 1.68345 1.69980 1.70179 1.71322 1.73040 1.73317 1.74219 1.74497 1.75760 1.76302 1.76610 1.77296 1.77662 1.78337 1.78497 1.79841 1.80975 1.81238 1.82842 1.84222 1.84353 1.85049 1.86884 1.87599 1.88265 1.89470 1.90086 1.91736 1.93678 1.94753 1.95682 1.96280 1.96804 1.98471 1.99771 2.00389 2.00554 2.02054 2.03696 2.04163 2.04436 2.05885 2.06567 2.07298 2.07957 2.08953 2.10279 2.10367 2.12330 2.12910 2.13341 2.14427 2.15180 2.15957 2.16653 2.17262 2.19343 2.20545 2.21204 2.23348 2.25358 2.25874 2.26698 2.27985 2.30724 2.33499 2.33871 2.35342 2.36795 2.38146 2.40892 2.41671 2.42400 2.43865 2.45044 2.45359 2.46602 2.47038 2.47502 2.48251 2.48577 2.49918 2.50536 2.51560 2.51977 2.53764 2.54666 2.55182 2.55315 2.56390 2.56924 2.58044 2.60651 2.60990 2.63143 2.63473 2.65263 2.65795 2.66412 2.67251 2.70133 2.70855 2.71620 2.72685 2.72861 2.73662 2.74490 2.75678 2.76058 2.76881 2.77680 2.78505 2.79174 2.80036 2.81322 2.81922 2.83408 2.85344 2.86916 2.88543 2.90277 2.91381 2.91683 2.92429 2.93254 2.94725 2.95579 2.96147 2.98654 2.98823 2.99348 3.00328 3.01528 3.02487 3.04339 3.04516 3.06081 3.07866 3.09959 3.12536 3.15216 3.18359 3.18804 3.20083 3.21322 3.25290 3.29723 3.32803 3.35077 3.36371 3.36978 3.40517 3.43707 3.47988 3.51653 3.54040 3.57174 3.59998 3.63306 3.67774 3.70030 3.70099 3.71376 3.73605 3.74478 3.75714 3.76290 3.77259 3.77829 3.79109 3.79331 3.80323 3.80701 3.81875 3.82963 3.83580 3.84072 3.87292 3.87789 3.89336 3.93666 3.95117 3.97632 3.99257 4.01307 4.03122 4.08399 4.10104 4.13519 4.15500 4.16108 4.16700 4.23437 4.24814 4.30154 4.30744 4.36565 4.44857 4.54419 4.73416 4.87128 4.92640 4.95777 4.97489 5.11185 5.12440 5.29631 5.42850 5.81222 6.31005 6.35445 6.38422 6.40046 6.41209 6.48704 6.50293 6.70615 6.78888 8.04687 17.33001 17.51818 17.55977 23.53752 23.64016 23.73966 23.82051 23.84372 23.87121 23.89161 23.89930 23.92736 23.93428 23.97464 23.99184 24.00472 24.09109 24.09938 24.18132 35.49024 35.57011 35.66285 50.05585 66.74591 66.76968 66.82811 189.22686 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 -0.164480 -0.062120 -0.070825 -0.066231 -0.326052 0.140190 0.152284 -0.217091 -0.016509 -0.614369 0.283927 0.642073 -0.570384 -0.621851 -0.604999 -0.004624 -0.019742 -0.445721 -0.320631 0.698123 -0.951989 0.008973 0.391227 -0.272054 0.123531 0.142577 0.143985 0.164162 0.153958 0.154183 0.142355 0.137286 0.136473 0.137663 0.136916 0.141885 0.129057 0.161336 0.176992 0.163702 0.153886 0.158905 0.187637 0.186389 -0.00000 1.15114236e+00 3.00431012e-02 -8.37000799e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9259 0.0764 -2.1274 3.6184 -124.3281 -155.5319 -151.0665 -9.1669 -13.7262 -0.5033 19.3140 -11.8897 -7.4243 -9.1669 -13.7262 -0.5033 223.5409 23.0678 10.5679 -8.1051 -57.2187 -60.9355 43.2893 7.6231 13.4973 5.3900 -7322.2059 -2422.8620 -1782.6902 -171.2530 -368.4580 139.8346 26.5520 4.4370 78.8518 -1738.6013 -1617.9684 -725.5366 65.8709 -32.1541 -9.8841 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1559.3538896 1.707E-9 5.633E-6 12.6953812,-1.873555,-10.8218262,-12.5851252,-0.538861,-2.9260799 C01 [X(C16H20F3N3O1S1)] -0.9564691 1.0051071 -0.3186348 0.000010942 -0.000001293 -0.000002251 -0.000002444 -0.000001645 0.000000282 -0.000001708 -0.000000061 -0.000003146 -0.000011804 -0.000001436 0.000001721 0.000008133 -0.000002193 0.000003452 -0.000015953 0.000002949 0.000005426 0.000009953 0.000008125 0.000012950 -0.000000124 -0.000001882 0.000001125 0.000000375 0.000003022 0.000010201 0.000002753 0.000001939 -0.000001324 0.000005100 -0.000003480 0.000000710 -0.000012949 0.000002235 -0.000005479 -0.000000236 -0.000003278 -0.000000827 -0.000000576 -0.000000196 0.000000243 0.000000141 0.000001048 -0.000002459 0.000009827 -0.000005790 -0.000005932 0.000011439 0.000001788 0.000003149 -0.000025325 0.000008384 0.000007084 0.000008399 -0.000008378 -0.000003237 0.000011911 0.000015185 -0.000007864 -0.000005990 -0.000008642 0.000001188 -0.000016264 -0.000011748 -0.000009325 0.000017605 0.000003635 0.000007800 -0.000000500 0.000002365 -0.000004935 0.000000332 -0.000000203 -0.000002069 -0.000001789 -0.000000706 0.000000717 0.000000102 -0.000000056 -0.000001861 -0.000001424 0.000001309 -0.000001621 -0.000001224 0.000000059 0.000000316 0.000000007 0.000000382 -0.000000085 0.000000035 -0.000000678 0.000001323 0.000000020 -0.000000428 0.000000213 0.000000379 -0.000000721 -0.000000984 -0.000000415 0.000000159 -0.000000699 -0.000000654 -0.000001042 -0.000000485 -0.000000104 -0.000000358 0.000000500 -0.000001333 -0.000000940 -0.000000304 -0.000004561 0.000003688 -0.000000286 0.000001533 0.000001402 -0.000002443 0.000005640 -0.000002580 -0.000001893 -0.000000360 -0.000000244 0.000000309 -0.000000934 0.000000773 -0.000000523 0.000002072 -0.000000063 0.000000810 -0.000000028 -0.000000405 0.000000515 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:3.2384,-1.2412,2.2414;-1.8066,-1.8881,-1.3207;-2.4971,-.9847,-3.1754;-.6318,-.3256,-2.2656;-1.5083,1.0079,2.278;-.2194,-.1141,.7545;-4.1747,1.7214,-.7857;-3.7383,.8668,-1.7243;2.4779,-.9014,-.4689;3.6477,.053,-.8007;3.446,1.5241,-.4002;2.0909,-.8376,.9872;2.7965,-2.339,-.9197;4.7147,2.3302,-.7082;2.2247,2.1535,-1.0849;.8941,-.4541,1.5505;.8937,-.4766,2.9848;2.0912,-.8786,3.4901;-1.3323,.5775,1.1456;-2.3662,.8152,.0972;-2.6474,.3147,-1.2055;-3.3927,1.7199,.3149;-1.921,-.7216,-2.0034;-5.3711,2.512,-1.0364;1.6163,-.5681,-1.0549;3.8359,-.0015,-1.8808;4.5533,-.3267,-.3118;3.2788,1.5557,.6829;3.6689,-2.7298,-.3883;1.9552,-3.0069,-.7206;3.0134,-2.3656,-1.9913;4.9226,2.3349,-1.7842;4.6092,3.3701,-.3856;5.5875,1.9082,-.2009;2.1435,3.2144,-.8316;2.305,2.0756,-2.1752;1.2911,1.6762,-.7802;.042,-.1909,3.5802;-.1372,-.3529,-.2196;2.37,-.9877,4.5268;-3.5857,2.3323,1.1801;-5.5814,3.1144,-.1539;-6.212,1.8478,-1.2372;-5.2088,3.1629,-1.8961; Gaussian 16 GINC-BELVIS19 APULGAR Optimization penthiopyrad_2 CONF15 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:3.2384,-1.2412,2.2414;-1.8066,-1.8881,-1.3207;-2.4971,-.9847,-3.1754;-.6318,-.3256,-2.2656;-1.5083,1.0079,2.278;-.2194,-.1141,.7545;-4.1747,1.7214,-.7857;-3.7383,.8668,-1.7243;2.4779,-.9014,-.4689;3.6477,.053,-.8007;3.446,1.5241,-.4002;2.0909,-.8376,.9872;2.7965,-2.339,-.9197;4.7147,2.3302,-.7082;2.2247,2.1535,-1.0849;.8941,-.4541,1.5505;.8937,-.4766,2.9848;2.0912,-.8786,3.4901;-1.3323,.5775,1.1456;-2.3662,.8152,.0972;-2.6474,.3147,-1.2055;-3.3927,1.7199,.3149;-1.921,-.7216,-2.0034;-5.3711,2.512,-1.0364;1.6163,-.5681,-1.0549;3.8359,-.0015,-1.8808;4.5533,-.3267,-.3118;3.2788,1.5557,.6829;3.6689,-2.7298,-.3883;1.9552,-3.0069,-.7206;3.0134,-2.3656,-1.9913;4.9226,2.3349,-1.7842;4.6092,3.3701,-.3856;5.5875,1.9082,-.2009;2.1435,3.2144,-.8316;2.305,2.0756,-2.1752;1.2911,1.6762,-.7802;.042,-.1909,3.5802;-.1372,-.3529,-.2196;2.37,-.9877,4.5268;-3.5857,2.3323,1.1801;-5.5815,3.1144,-.1539;-6.212,1.8478,-1.2372;-5.2088,3.1629,-1.8961; Optimization penthiopyrad_2 CONF15 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/CONF15/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 1.7472 1.734 1.3564 1.3322 1.3739 1.2241 1.4103 1.3674 1.0063 1.3423 1.3501 1.4558 1.3282 1.5457 1.508 1.5399 1.094 1.5379 1.0977 1.097 1.5344 1.535 1.0964 1.3772 1.0937 1.0925 1.0937 1.0959 1.0939 1.0941 1.0938 1.096 1.0919 1.4345 1.3605 1.0777 1.0791 1.4915 1.4236 1.3855 1.4961 1.0774 1.0889 1.0902 1.0905 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 91.955 127.09 115.1264 117.6062 112.399 119.5048 128.0961 104.9795 112.0475 110.9176 107.0338 112.0388 107.5887 106.8895 115.8134 108.0752 108.384 109.0419 108.863 106.2478 109.9878 112.3614 107.7494 110.6631 108.0085 107.909 120.9835 109.9664 129.0308 110.8776 110.9859 110.5228 107.8916 108.0082 108.4456 110.865 111.1309 111.3368 107.6855 107.7886 107.8736 110.7039 110.8721 112.119 107.7422 107.2104 108.007 121.4917 124.6053 113.8792 112.0687 123.2589 124.6657 112.1297 119.9866 127.8833 124.0135 119.6422 116.3407 136.3969 120.4751 103.1223 111.9359 118.5788 129.4703 107.5621 123.3821 129.0553 108.0279 105.3554 111.605 107.1461 113.3309 110.9574 108.6394 109.5533 109.7296 109.7186 109.7229 109.4619 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 178.2497 -0.2904 0.2639 -179.9438 -162.8784 19.009 12.1292 -165.9834 0.1876 179.5 -174.7114 4.601 -0.2894 179.7002 0.353 -179.3977 -179.6355 0.6138 178.1531 58.3072 -61.8911 -1.8592 -121.705 118.0966 0.1154 178.8418 -54.1189 -176.7417 68.5113 179.852 57.2293 -57.5177 63.5952 -59.0275 -173.7746 -60.3133 117.9202 65.1023 -116.6642 -177.6959 0.5377 62.2824 -177.8189 -57.4585 -63.7515 56.1472 176.5076 178.6283 -61.473 58.8874 176.4453 -59.799 58.9392 -61.4441 62.3116 -178.9502 54.0684 177.8241 -63.4377 63.0297 -177.2436 -56.9634 -61.7093 58.0175 178.2976 -179.6253 -59.8985 60.3816 -176.3985 -56.876 63.9283 -53.0198 66.5028 -172.693 64.9571 -175.5204 -54.7161 -178.048 0.2531 3.5632 -178.1357 178.1795 -2.7238 -0.0605 179.0362 -0.1658 -179.9379 -179.2474 0.9805 -166.8095 12.1515 13.8463 -167.1927 179.1671 0.616 0.0867 -178.4645 -179.5177 0.2142 -0.2535 179.4784 -123.2126 -0.9827 119.6147 55.257 177.4869 -61.9158 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00086 0.00162 0.00251 0.00285 0.00304 0.00308 0.00351 0.00499 0.00566 0.00647 0.00875 0.00929 0.01176 0.01342 0.01512 0.01578 0.01725 0.01842 0.02325 0.03186 0.03623 0.03842 0.03909 0.04260 0.04340 0.04454 0.04500 0.04559 0.04577 0.04592 0.04611 0.04626 0.04720 0.04823 0.04866 0.04988 0.05202 0.05374 0.05991 0.06062 0.07588 0.09527 0.10092 0.10495 0.11370 0.11701 0.11885 0.12189 0.12302 0.12772 0.13229 0.13282 0.13523 0.13601 0.14017 0.14299 0.14695 0.15072 0.15088 0.15881 0.16119 0.17285 0.17651 0.17995 0.18183 0.18318 0.18971 0.19159 0.19355 0.20245 0.21410 0.22086 0.22671 0.23131 0.23695 0.24328 0.24440 0.24717 0.26359 0.26465 0.26587 0.27970 0.28388 0.29420 0.30591 0.31166 0.31477 0.32008 0.32519 0.32557 0.32691 0.32771 0.32904 0.32976 0.33117 0.33168 0.33315 0.33758 0.33816 0.33851 0.34037 0.34166 0.34409 0.34838 0.35234 0.35383 0.36858 0.37037 0.37201 0.37362 0.37452 0.37776 0.38966 0.40716 0.42098 0.43058 0.46842 0.47531 0.48125 0.50624 0.50975 0.52503 0.56103 0.68032 0.78478 Angle between quadratic step and forces= 80.64 degrees. 1 2 0.00035053 0.00000008 0.00000007 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 3.30172 3.27673 2.56318 2.51756 2.59637 2.31326 2.66509 2.58407 1.90166 2.53658 2.55138 2.75115 2.50997 2.92104 2.84975 2.90998 2.06742 2.90615 2.07436 2.07295 2.89965 2.90078 2.07197 2.60258 2.06687 2.06457 2.06677 2.07094 2.06714 2.06763 2.06690 2.07115 2.06339 2.71086 2.57097 2.03665 2.03919 2.81852 2.69013 2.61819 2.82723 2.03596 2.05778 2.06024 2.06076 1.60492 2.21814 2.00934 2.05262 1.96173 2.08575 2.23570 1.83224 1.95560 1.93588 1.86809 1.95545 1.87778 1.86557 2.02132 1.88627 1.89166 1.90314 1.90002 1.85437 1.91965 1.96108 1.88058 1.93144 1.88510 1.88337 2.11156 1.91928 2.25201 1.93518 1.93707 1.92899 1.88306 1.88510 1.89273 1.93496 1.93960 1.94319 1.87947 1.88127 1.88275 1.93215 1.93508 1.95685 1.88046 1.87118 1.88508 2.12043 2.17477 1.98757 1.95597 2.15127 2.17583 1.95703 2.09416 2.23199 2.16444 2.08815 2.03053 2.38057 2.10269 1.79982 1.95365 2.06959 2.25968 1.87731 2.15342 2.25244 1.88544 1.83880 1.94787 1.87005 1.97800 1.93657 1.89612 1.91207 1.91514 1.91495 1.91503 1.91047 3.11104 -0.00507 0.00461 -3.14061 -2.84276 0.33177 0.21170 -2.89696 0.00327 3.13287 -3.04929 0.08030 -0.00505 3.13636 0.00616 -3.13108 -3.13523 0.01071 3.10936 1.01765 -1.08020 -0.03245 -2.12415 2.06118 0.00201 3.12138 -0.94455 -3.08472 1.19575 3.13901 0.99884 -1.00387 1.10995 -1.03022 -3.03294 -1.05267 2.05810 1.13625 -2.03617 -3.10138 0.00938 1.08703 -3.10352 -1.00284 -1.11267 0.97995 3.08064 3.11765 -1.07291 1.02778 3.07955 -1.04369 1.02868 -1.07240 1.08754 -3.12327 0.94367 3.10362 -1.10720 1.10008 -3.09348 -0.99420 -1.07703 1.01260 3.11188 -3.13505 -1.04543 1.05386 -3.07873 -0.99267 1.11576 -0.92537 1.16069 -3.01406 1.13371 -3.06341 -0.95498 -3.10752 0.00442 0.06219 -3.10905 3.10982 -0.04754 -0.00106 3.12477 -0.00289 -3.14051 -3.12846 0.01711 -2.91137 0.21208 0.24166 -2.91806 3.12706 0.01075 0.00151 -3.11479 -3.13317 0.00374 -0.00442 3.13249 -2.15047 -0.01715 2.08767 0.96442 3.09773 -1.08063 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 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 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -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 0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -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 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00006 0.00000 0.00002 -0.00005 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00004 0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00004 -0.00000 0.00002 -0.00000 -0.00003 0.00003 -0.00000 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00000 0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00000 -0.00003 0.00003 -0.00000 -0.00008 0.00008 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00002 -0.00000 0.00001 -0.00004 0.00002 0.00000 -0.00000 0.00001 -0.00005 0.00001 -0.00003 -0.00005 -0.00001 -0.00007 -0.00027 -0.00033 -0.00014 -0.00011 0.00013 0.00016 -0.00002 -0.00015 0.00009 0.00004 0.00024 0.00018 -0.00060 -0.00058 -0.00058 -0.00075 -0.00074 -0.00073 -0.00006 0.00003 -0.00000 0.00002 0.00002 -0.00002 0.00001 0.00000 0.00002 0.00004 0.00004 -0.00003 -0.00011 -0.00001 -0.00009 -0.00003 -0.00011 0.00012 0.00012 0.00012 0.00010 0.00010 0.00010 0.00009 0.00009 0.00009 -0.00021 -0.00021 -0.00023 -0.00024 -0.00024 -0.00026 -0.00023 -0.00023 -0.00025 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 -0.00006 -0.00004 -0.00004 -0.00004 -0.00014 -0.00013 -0.00014 -0.00013 -0.00012 -0.00013 -0.00014 -0.00013 -0.00014 -0.00004 0.00000 0.00003 0.00008 0.00002 0.00004 -0.00003 -0.00001 0.00004 0.00006 0.00002 0.00005 -0.00004 -0.00031 -0.00006 -0.00033 -0.00013 -0.00022 0.00011 0.00001 0.00007 0.00013 -0.00012 -0.00006 0.00016 0.00013 0.00012 0.00026 0.00024 0.00022 0.00003 0.00006 0.00000 0.00002 -0.00005 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00004 0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00004 -0.00000 0.00002 -0.00000 -0.00003 0.00003 -0.00000 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00000 0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00000 -0.00003 0.00003 -0.00000 -0.00008 0.00008 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00002 -0.00000 0.00001 -0.00004 0.00002 0.00000 -0.00000 0.00001 -0.00005 0.00001 -0.00003 -0.00005 -0.00001 -0.00007 -0.00027 -0.00033 -0.00014 -0.00011 0.00013 0.00016 -0.00002 -0.00015 0.00009 0.00004 0.00024 0.00018 -0.00060 -0.00058 -0.00058 -0.00075 -0.00074 -0.00073 -0.00006 0.00003 -0.00000 0.00002 0.00002 -0.00002 0.00001 0.00000 0.00002 0.00004 0.00004 -0.00003 -0.00011 -0.00001 -0.00009 -0.00003 -0.00011 0.00012 0.00012 0.00012 0.00010 0.00010 0.00010 0.00009 0.00009 0.00009 -0.00021 -0.00021 -0.00023 -0.00024 -0.00024 -0.00026 -0.00023 -0.00023 -0.00025 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 -0.00006 -0.00004 -0.00004 -0.00004 -0.00014 -0.00013 -0.00014 -0.00013 -0.00012 -0.00013 -0.00014 -0.00013 -0.00014 -0.00004 0.00000 0.00003 0.00008 0.00002 0.00004 -0.00003 -0.00001 0.00004 0.00006 0.00002 0.00005 -0.00004 -0.00031 -0.00006 -0.00033 -0.00013 -0.00022 0.00011 0.00001 0.00007 0.00013 -0.00012 -0.00006 0.00016 0.00013 0.00012 0.00026 0.00024 0.00022 3.30175 3.27679 2.56318 2.51758 2.59632 2.31327 2.66509 2.58403 1.90166 2.53660 2.55134 2.75116 2.50997 2.92105 2.84973 2.91000 2.06742 2.90614 2.07436 2.07294 2.89965 2.90079 2.07197 2.60255 2.06686 2.06457 2.06677 2.07094 2.06714 2.06762 2.06690 2.07115 2.06339 2.71088 2.57094 2.03665 2.03919 2.81852 2.69013 2.61819 2.82723 2.03596 2.05778 2.06023 2.06076 1.60491 2.21810 2.00933 2.05264 1.96173 2.08573 2.23573 1.83224 1.95561 1.93588 1.86808 1.95545 1.87780 1.86555 2.02131 1.88626 1.89167 1.90314 1.90004 1.85438 1.91967 1.96106 1.88060 1.93143 1.88510 1.88335 2.11154 1.91927 2.25204 1.93518 1.93706 1.92899 1.88307 1.88510 1.89273 1.93496 1.93960 1.94319 1.87946 1.88127 1.88275 1.93215 1.93508 1.95685 1.88046 1.87117 1.88507 2.12045 2.17473 1.98758 1.95597 2.15124 2.17586 1.95703 2.09408 2.23207 2.16442 2.08816 2.03054 2.38056 2.10271 1.79982 1.95365 2.06960 2.25968 1.87732 2.15343 2.25243 1.88543 1.83882 1.94789 1.87005 1.97798 1.93657 1.89613 1.91202 1.91516 1.91495 1.91503 1.91048 3.11099 -0.00506 0.00458 -3.14066 -2.84278 0.33170 0.21142 -2.89728 0.00314 3.13276 -3.04916 0.08046 -0.00507 3.13621 0.00625 -3.13104 -3.13499 0.01089 3.10876 1.01707 -1.08078 -0.03320 -2.12489 2.06044 0.00196 3.12141 -0.94456 -3.08470 1.19577 3.13899 0.99885 -1.00387 1.10996 -1.03018 -3.03290 -1.05269 2.05799 1.13624 -2.03626 -3.10140 0.00928 1.08715 -3.10340 -1.00272 -1.11258 0.98005 3.08073 3.11774 -1.07282 1.02787 3.07934 -1.04390 1.02845 -1.07264 1.08730 -3.12353 0.94344 3.10339 -1.10744 1.10001 -3.09355 -0.99427 -1.07709 1.01254 3.11182 -3.13509 -1.04547 1.05382 -3.07888 -0.99281 1.11562 -0.92550 1.16057 -3.01419 1.13357 -3.06354 -0.95511 -3.10757 0.00442 0.06222 -3.10897 3.10984 -0.04750 -0.00108 3.12476 -0.00286 -3.14045 -3.12844 0.01716 -2.91142 0.21178 0.24160 -2.91840 3.12693 0.01053 0.00162 -3.11478 -3.13310 0.00387 -0.00454 3.13243 -2.15031 -0.01702 2.08779 0.96467 3.09797 -1.08041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.001472 0.000351 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.402858e-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 1.7472 1.734 1.3564 1.3322 1.3739 1.2241 1.4103 1.3674 1.0063 1.3423 1.3501 1.4558 1.3282 1.5457 1.508 1.5399 1.094 1.5379 1.0977 1.097 1.5344 1.535 1.0964 1.3772 1.0937 1.0925 1.0937 1.0959 1.0939 1.0941 1.0938 1.096 1.0919 1.4345 1.3605 1.0777 1.0791 1.4915 1.4236 1.3855 1.4961 1.0774 1.0889 1.0902 1.0905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 91.955 127.09 115.1264 117.6062 112.399 119.5048 128.0961 104.9795 112.0475 110.9176 107.0338 112.0388 107.5887 106.8895 115.8134 108.0752 108.384 109.0419 108.863 106.2478 109.9878 112.3614 107.7494 110.6631 108.0085 107.909 120.9835 109.9664 129.0308 110.8776 110.9859 110.5228 107.8916 108.0082 108.4456 110.865 111.1309 111.3368 107.6855 107.7886 107.8736 110.7039 110.8721 112.119 107.7422 107.2104 108.007 121.4917 124.6053 113.8792 112.0687 123.2589 124.6657 112.1297 119.9866 127.8833 124.0135 119.6422 116.3407 136.3969 120.4751 103.1223 111.9359 118.5788 129.4703 107.5621 123.3821 129.0553 108.0279 105.3554 111.605 107.1461 113.3309 110.9574 108.6394 109.5533 109.7296 109.7186 109.7229 109.4619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 178.2497 -0.2904 0.2639 -179.9438 -162.8784 19.009 12.1292 -165.9834 0.1876 179.5 -174.7114 4.601 -0.2894 179.7002 0.353 -179.3977 -179.6355 0.6138 178.1531 58.3072 -61.8911 -1.8592 -121.705 118.0966 0.1154 178.8418 -54.1189 -176.7417 68.5113 179.852 57.2293 -57.5177 63.5952 -59.0275 -173.7746 -60.3133 117.9202 65.1023 -116.6642 -177.6959 0.5377 62.2824 -177.8189 -57.4585 -63.7515 56.1472 176.5076 178.6283 -61.473 58.8874 176.4453 -59.799 58.9392 -61.4441 62.3116 -178.9502 54.0684 177.8241 -63.4377 63.0297 -177.2436 -56.9634 -61.7093 58.0175 178.2976 -179.6253 -59.8985 60.3816 -176.3985 -56.876 63.9283 -53.0198 66.5028 -172.693 64.9571 -175.5204 -54.7161 -178.048 0.2531 3.5632 -178.1357 178.1795 -2.7238 -0.0605 179.0362 -0.1658 -179.9379 -179.2474 0.9805 -166.8095 12.1515 13.8463 -167.1927 179.1671 0.616 0.0867 -178.4645 -179.5177 0.2142 -0.2535 179.4784 -123.2126 -0.9827 119.6147 55.257 177.4869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2370.9930419525 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 -0.0502458367 0.000000 6.209545 0.000000 7.893294 2.175562 0.000000 6.010797 2.171275 2.177567 0.000000 5.252662 4.628832 5.889702 4.815699 0.000000 3.929053 3.157939 4.625006 3.055482 2.289338 0.000000 8.537764 4.349967 3.980982 4.351139 4.123702 4.624424 0.000000 8.297285 3.388783 2.659790 3.371256 4.583850 4.414697 1.342302 0.000000 2.835411 4.478380 5.664210 3.637283 5.203887 3.064638 7.157930 6.583610 0.000000 3.331213 5.812663 6.668946 4.539048 6.080624 4.171429 7.998287 7.487859 1.545746 0.000000 3.829870 6.330793 7.022543 4.850646 5.655402 4.177516 7.632908 7.334770 2.612392 1.537869 0.000000 1.747194 4.649724 6.196698 4.272682 4.245678 2.432064 6.996316 6.651071 1.508020 2.532482 3.055909 0.000000 3.375316 4.642420 5.911385 4.197377 6.321174 4.104670 8.068512 7.323084 1.539897 2.541704 3.951525 2.527477 0.000000 4.861535 7.790784 8.311855 6.169591 7.027891 5.697315 8.910538 8.638734 3.937480 2.516493 1.534430 4.449025 5.052280 0.000000 4.859587 5.713279 6.042780 3.962303 5.153309 3.807760 6.420948 6.133716 3.126645 2.552954 1.535028 3.641167 4.531717 2.524498 0.000000 2.567641 4.194418 5.840899 4.111857 2.904798 1.410304 5.990187 5.824774 2.605122 3.656211 3.772370 1.377226 3.643285 5.239436 3.938993 0.000000 2.575841 5.274558 7.050170 5.469661 2.910801 2.518881 6.688512 6.740653 3.823431 4.711215 4.687816 2.356726 4.725900 6.009759 5.025134 1.434527 0.000000 1.733970 6.273370 8.092800 6.391287 4.240790 3.661524 8.018937 8.013731 3.977887 4.658468 4.768906 2.503207 4.698500 5.899533 5.490135 2.318489 1.360501 0.000000 5.039813 3.519446 4.740148 3.597631 1.224126 1.367428 3.621790 3.756211 4.394503 5.372497 5.110541 3.707537 5.460584 6.563184 4.484607 2.486935 3.073914 4.397418 0.000000 6.343309 3.103391 3.737258 3.145245 2.351393 2.429883 2.207097 2.281088 5.170343 6.128121 5.876322 4.836240 6.134788 7.285840 4.925979 3.788444 4.542459 5.852263 1.491498 0.000000 6.995989 2.360609 2.364726 2.365687 3.729975 3.149676 2.118395 1.328220 5.318816 6.313456 6.264133 5.346638 6.062907 7.649157 5.208937 4.552807 5.542923 6.776905 2.706674 1.423555 0.000000 7.513339 4.267114 4.505522 4.297181 2.812758 3.691394 1.350130 2.237361 6.476816 7.320486 6.878699 6.087850 7.503586 8.194441 5.805399 4.962749 5.506900 6.848856 2.498037 1.385485 2.200371 0.000000 6.701301 1.356376 1.332234 1.373939 4.635955 3.297065 3.539811 2.429750 4.662328 5.749487 6.034689 5.005220 5.103383 7.417819 5.128096 4.541602 5.732796 6.804467 3.456970 2.640561 1.496106 3.674447 0.000000 9.947578 5.669891 5.006281 5.659031 5.307474 6.053440 1.455848 2.417878 8.577926 9.350995 8.895043 8.425933 9.500273 10.092826 7.604483 7.398808 8.021851 9.363325 4.981522 3.632351 3.503665 2.523451 4.826509 0.000000 3.734969 3.678160 4.646535 2.564823 4.832681 2.617209 6.232906 5.583777 1.094030 2.139392 2.855427 2.113792 2.132389 4.256848 2.788962 2.706060 4.104896 4.580274 3.853435 4.370458 4.356669 5.674576 3.665439 7.636182 0.000000 4.345828 5.975774 6.538311 4.495869 6.846471 4.837615 8.266568 7.625384 2.155733 1.097705 2.161373 3.459678 2.732701 2.753983 2.805965 4.542342 5.705842 5.714824 6.017028 6.560875 6.525959 7.748293 5.803011 9.581215 2.435086 0.000000 3.014016 6.625985 7.638176 5.540955 6.725375 4.894968 8.977536 8.495299 2.159208 1.096955 2.158511 2.830548 2.739571 2.691119 3.488698 4.107867 4.927811 4.562985 6.130425 7.024987 7.284181 8.229180 6.703265 10.347814 3.039168 1.755585 0.000000 3.202030 6.460273 7.396105 5.246513 5.075470 3.876940 7.598592 7.450469 2.829380 2.143665 1.096438 2.689154 4.239018 2.144041 2.143267 3.237150 3.888190 3.900784 4.736410 5.723432 6.342367 6.683640 6.280178 8.870864 3.208524 3.050892 2.481346 0.000000 3.052269 5.617697 6.988078 5.272593 6.919690 4.823537 9.027295 8.341882 2.183572 2.813289 4.259702 2.821778 1.093739 5.176844 5.139794 4.078868 4.914911 4.577927 6.188936 7.016024 7.059161 8.376134 6.155322 10.469884 3.054594 3.114311 2.561844 4.434516 0.000000 3.679385 3.970216 5.471601 4.033471 6.091448 3.908091 7.741829 6.959085 2.184019 3.497758 4.780686 2.764241 1.092525 6.008357 5.180306 3.577796 4.610794 4.719962 5.209449 5.826780 5.696635 7.212102 4.678961 9.177859 2.484859 3.730351 3.755157 4.953729 1.767509 0.000000 4.385272 4.889777 5.802996 4.186173 7.074796 4.802044 8.356134 7.490332 2.179061 2.769373 4.224680 3.472362 1.093688 5.156678 4.676094 4.548588 5.729170 5.753870 6.114512 6.589318 6.312341 7.940240 5.201044 9.746958 2.461652 2.505472 3.057630 4.753772 1.769758 1.773667 0.000000 5.641812 7.958045 8.246724 6.177493 7.721308 6.235598 9.172478 8.784699 4.263790 2.792761 2.180207 5.075808 5.206972 1.095895 2.792959 5.926891 6.846939 6.794174 7.127184 7.679612 7.856259 8.598185 7.498382 10.322429 4.459942 2.578598 3.063967 3.065269 5.401031 6.202570 5.077626 0.000000 5.481284 8.347748 8.789061 6.682840 7.078003 6.062560 8.946195 8.816997 4.774406 3.478494 2.182027 5.092277 6.013705 1.093882 2.766705 5.672357 6.321594 6.277948 6.741299 7.444262 7.916126 8.200224 7.874198 10.038262 4.991493 3.768496 3.697931 2.490751 6.171951 6.915398 6.166275 1.768029 0.000000 4.626174 8.386729 9.087215 6.923273 7.569988 6.222686 9.781407 9.506592 4.199376 2.750303 2.184797 4.601838 5.132684 1.094140 3.485614 5.538593 6.153691 5.797672 7.174074 8.033950 8.447516 8.996901 8.157321 11.006975 4.757270 3.088228 2.465017 2.497051 5.022625 6.133673 5.300599 1.769398 1.768728 0.000000 5.522198 6.471341 6.683003 4.721298 5.279582 4.379287 6.492374 6.395660 4.145282 3.501141 2.177101 4.441817 5.592344 2.721777 1.093758 4.549059 5.454482 5.952517 4.790048 5.192011 5.612559 5.847877 5.778090 7.550204 3.825635 3.782497 4.314683 2.516766 6.152814 6.225214 5.765263 3.066682 2.510494 3.736944 0.000000 5.601641 5.774597 5.781583 3.794547 5.959151 4.444114 6.636414 6.179477 3.435650 2.789760 2.180910 4.305008 4.615865 2.832593 1.096008 4.719195 5.927172 6.392795 5.148015 5.345321 5.344787 6.228185 5.070811 7.772396 2.952708 2.597064 3.781238 3.063873 5.305195 5.298150 4.501097 2.659363 3.191783 3.834102 1.768659 0.000000 4.629593 4.753139 5.212401 3.148256 4.199490 2.800388 5.465986 5.180921 2.854730 2.861566 2.193344 3.175304 4.290375 3.486223 1.091898 3.182477 4.355250 5.040073 3.434899 3.858420 4.188838 4.810314 4.190937 6.719375 2.284353 3.240668 3.856505 2.471048 5.021993 4.730393 4.557345 3.824874 3.746243 4.341402 1.759340 1.770134 0.000000 3.621146 5.506053 7.260625 5.886105 2.352901 2.838839 6.363815 6.599074 4.778515 5.679201 5.511093 3.367502 5.696552 6.825019 5.658958 2.217023 1.077747 2.163445 2.899386 4.352350 5.512836 5.109812 5.942395 7.610562 4.909722 6.652240 5.959743 4.682086 5.945549 5.485221 6.678383 7.679652 7.019119 7.032450 5.956252 6.586557 4.905069 0.000000 4.270829 2.521085 3.834785 2.105138 3.157480 1.006316 4.574326 4.089017 2.683597 3.850676 4.049032 2.579827 3.611191 5.565878 3.551018 2.051067 3.368438 4.359329 2.039081 2.536399 2.778254 3.896212 2.549486 6.022399 1.954146 4.320672 4.691459 4.015780 4.490440 3.416520 4.137136 5.939201 6.034632 6.155049 4.278137 3.960600 2.544003 3.807506 0.000000 2.457934 7.242082 9.111196 7.455614 4.907183 4.658158 8.854058 8.934620 4.997625 5.576550 5.634001 3.553764 5.627794 6.626530 6.432642 3.364760 2.195084 1.079091 5.252561 6.730770 7.728483 7.634094 7.818387 10.154912 5.647989 6.646689 5.349386 4.697851 5.374012 5.637803 6.693160 7.575175 6.938001 6.410060 6.813316 7.369129 6.035258 2.636402 5.405299 0.000000 7.775855 5.218257 5.581948 5.259533 2.697226 4.183017 2.141102 3.256763 7.067021 7.838366 7.252205 6.504496 8.182973 8.512472 6.238826 5.288581 5.586742 6.919028 2.856232 2.227407 3.262188 1.077385 4.715096 2.851819 6.361417 8.360314 8.691290 6.926149 8.984029 7.925938 8.699154 9.009910 8.407407 9.286202 6.135878 6.784063 5.296821 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4.191168 3.892331 3.204612 5.090286 1.090505 7.823677 9.582282 10.487420 9.015256 10.761558 9.527401 9.908482 10.165872 9.935698 11.000366 7.429209 7.597200 6.760550 8.295160 6.394798 10.766635 3.576004 1.782261 1.780462 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 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0.3308934 0.1338423 0.1239944 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= 1.38D-06 NBF= 656 NBsUse= 654 1.00D-06 EigRej= 5.31D-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 -1559.35388963374 -1559.35388963 1 1.554297618726e+03 -8.406585925668e+03 2.921991621193e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773930411 LenY= 3773467331 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= 3774873600 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 76.42% 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= 3.09D+02 8.31D+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= 9.02D+01 2.83D+00. 132 vectors produced by pass 2 Test12= 5.26D-14 1.00D-09 XBig12= 1.29D+00 1.75D-01. 132 vectors produced by pass 3 Test12= 5.26D-14 1.00D-09 XBig12= 5.44D-03 9.08D-03. 132 vectors produced by pass 4 Test12= 5.26D-14 1.00D-09 XBig12= 1.56D-05 2.72D-04. 116 vectors produced by pass 5 Test12= 5.26D-14 1.00D-09 XBig12= 2.66D-08 1.19D-05. 48 vectors produced by pass 6 Test12= 5.26D-14 1.00D-09 XBig12= 3.24D-11 3.98D-07. 3 vectors produced by pass 7 Test12= 5.26D-14 1.00D-09 XBig12= 3.82D-14 2.16D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 827 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.453 -2.454 227.548 -25.725 9.076 186.566 420.831 -2.942 368.958 -39.373 31.120 273.929 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT123639.300S Tue Oct 4 19:59:08 2022 -88.87387 -24.73153 -24.73148 -24.72850 -19.09966 -14.43324 -14.37011 -14.36332 -10.45224 -10.29666 -10.24567 -10.24343 -10.24113 -10.22210 -10.21235 -10.20215 -10.19763 -10.19416 -10.17399 -10.17154 -10.16866 -10.16482 -10.15585 -10.15561 -7.96011 -5.92303 -5.91932 -5.91600 -1.33719 -1.25180 -1.24493 -1.09807 -1.05529 -0.95580 -0.89304 -0.87989 -0.83192 -0.82554 -0.78300 -0.77995 -0.74756 -0.72239 -0.71550 -0.68456 -0.68271 -0.67128 -0.63854 -0.62865 -0.62358 -0.61530 -0.60274 -0.59189 -0.57299 -0.56072 -0.55007 -0.53087 -0.51741 -0.51636 -0.49938 -0.49275 -0.49154 -0.47351 -0.46621 -0.46007 -0.45265 -0.45031 -0.44934 -0.44307 -0.44210 -0.43697 -0.43456 -0.43068 -0.42398 -0.41529 -0.41216 -0.40290 -0.40096 -0.39277 -0.38555 -0.37398 -0.37029 -0.35922 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3.80701 3.81875 3.82963 3.83580 3.84072 3.87292 3.87789 3.89336 3.93666 3.95117 3.97632 3.99257 4.01307 4.03122 4.08399 4.10104 4.13519 4.15500 4.16108 4.16700 4.23437 4.24814 4.30154 4.30744 4.36565 4.44857 4.54419 4.73416 4.87128 4.92640 4.95777 4.97489 5.11185 5.12440 5.29631 5.42850 5.81222 6.31005 6.35445 6.38422 6.40046 6.41209 6.48704 6.50293 6.70615 6.78888 8.04687 17.33001 17.51818 17.55977 23.53752 23.64016 23.73966 23.82051 23.84372 23.87121 23.89161 23.89930 23.92736 23.93428 23.97464 23.99184 24.00472 24.09109 24.09938 24.18132 35.49024 35.57011 35.66285 50.05585 66.74591 66.76968 66.82811 189.22686 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 -0.164481 -0.062120 -0.070825 -0.066231 -0.326052 0.140190 0.152284 -0.217091 -0.016509 -0.614369 0.283927 0.642073 -0.570384 -0.621851 -0.604999 -0.004624 -0.019742 -0.445721 -0.320631 0.698123 -0.951989 0.008973 0.391227 -0.272054 0.123531 0.142577 0.143985 0.164162 0.153958 0.154183 0.142355 0.137286 0.136473 0.137663 0.136916 0.141885 0.129057 0.161336 0.176992 0.163702 0.153886 0.158905 0.187637 0.186389 -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 -0.164481 -0.062120 -0.070825 -0.066231 -0.326052 0.317182 0.152284 -0.217091 0.107021 -0.327808 0.448089 0.642073 -0.119889 -0.210429 -0.197141 -0.004624 0.141594 -0.282019 -0.320631 0.698123 -0.951989 0.162859 0.391227 0.260877 0.00000 1.15114247e+00 3.00431001e-02 -8.37000774e-01 3.04452919e+02 -2.45381078e+00 2.27548150e+02 -2.57246523e+01 9.07647967e+00 1.86566244e+02 -1.0525 -0.0015 -0.0013 0.0003 2.5548 4.9284 8.3637 17.7274 28.4029 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 8.2950 17.7040 28.3992 38.9274 43.8569 49.3983 59.0319 67.9206 74.4920 122.5835 125.5399 147.2939 161.0756 170.8026 185.5112 202.2115 223.8808 234.5734 238.9355 249.8713 258.6115 262.8677 289.2643 328.5596 343.1364 368.5388 379.6917 400.7157 409.1076 420.9583 438.4967 462.8470 496.8728 510.2937 533.9534 548.4628 550.1490 575.2810 618.8325 630.2106 653.3197 658.0841 695.8029 715.3014 720.8638 730.9081 761.6253 764.6697 820.2605 831.0982 864.5450 889.1792 891.9617 906.3941 912.5642 941.3991 948.0545 970.0239 978.9771 1007.2920 1032.5350 1055.7385 1064.2115 1076.1542 1080.1680 1087.2293 1126.5949 1145.1557 1147.1008 1150.7776 1167.7731 1177.7489 1195.7737 1200.4307 1233.2936 1270.4307 1273.7855 1300.9925 1311.1345 1329.0807 1344.0739 1372.5928 1392.1865 1394.2203 1405.7473 1408.1806 1416.4473 1424.7607 1427.7840 1449.8639 1468.6133 1478.4824 1479.2418 1484.2092 1491.7665 1496.9191 1498.4909 1500.2177 1503.3794 1506.2731 1517.8847 1523.4385 1540.5148 1571.3852 1629.9926 1714.6872 2997.5206 3008.7499 3010.8518 3018.5978 3022.1484 3032.0991 3050.5691 3054.9988 3069.3734 3076.8914 3081.5698 3089.1319 3096.9876 3101.6478 3127.3767 3149.4669 3236.3503 3257.8905 3270.1315 3652.2607 6.0109 4.2276 6.6523 5.9529 3.7689 1.1169 8.6652 3.7833 4.1657 6.4938 5.1134 2.4942 5.1562 4.7342 3.9490 6.9028 3.2605 1.4151 1.5524 1.2625 1.8974 3.2119 2.5595 3.2257 9.4624 8.7103 4.0353 4.8769 4.4440 4.3790 2.6772 3.1312 3.4817 3.1350 1.6988 6.9052 4.1000 3.5074 6.2145 5.0223 3.8194 2.9479 7.2781 9.3320 6.1005 2.1484 6.1125 5.0302 2.5483 5.3084 1.5633 2.0947 3.0589 1.3291 1.8082 1.2038 2.6280 1.6610 1.9280 1.8899 7.1952 6.2756 1.7834 3.4779 1.7170 2.4300 1.4851 2.0353 1.3312 1.9416 3.2021 3.4071 1.8753 2.3980 3.5249 2.4306 1.3692 2.8597 1.2632 4.1653 1.2740 1.3664 1.4018 1.3432 1.2565 6.8647 1.3935 1.4822 2.2124 1.8501 2.3897 1.0558 2.1015 1.1304 1.0573 1.0523 1.8714 1.5415 1.1734 1.0824 1.0525 1.3567 3.0279 5.5000 2.9339 8.1439 1.0585 1.0395 1.0650 1.0554 1.0351 1.0947 1.0888 1.0318 1.0997 1.0998 1.1013 1.1017 1.1022 1.0972 1.1063 1.1053 1.0899 1.0998 1.0995 1.0764 0.0002 0.0008 0.0032 0.0053 0.0043 0.0016 0.0178 0.0103 0.0136 0.0575 0.0475 0.0319 0.0788 0.0814 0.0801 0.1663 0.0963 0.0459 0.0522 0.0464 0.0748 0.1308 0.1262 0.2052 0.6564 0.6970 0.3428 0.4614 0.4382 0.4572 0.3033 0.3952 0.5064 0.4810 0.2854 1.2238 0.7311 0.6839 1.4022 1.1752 0.9605 0.7522 2.0761 2.8132 1.8678 0.6762 2.0891 1.7329 1.0102 2.1603 0.6884 0.9758 1.4339 0.6433 0.8872 0.6286 1.3917 0.9208 1.0887 1.1298 4.5196 4.1212 1.1900 2.3731 1.1803 1.6924 1.1105 1.5726 1.0321 1.5149 2.5728 2.7844 1.5799 2.0360 3.1588 2.3113 1.3089 2.8519 1.2795 4.3351 1.3561 1.5167 1.6007 1.5383 1.4629 8.0203 1.6472 1.7727 2.6573 2.2914 3.0368 1.3598 2.7093 1.4672 1.3863 1.3892 2.4758 2.0441 1.5625 1.4469 1.4288 1.8552 4.2338 8.0016 4.5927 14.1075 5.6036 5.5444 5.6885 5.6663 5.5701 5.9296 5.9699 5.6739 6.1043 6.1344 6.1615 6.1940 6.2288 6.2189 6.3751 6.4594 6.7256 6.8775 6.9272 8.4594 0.6545 0.5986 4.4092 0.3970 0.2557 0.0126 0.7752 0.0729 1.4918 1.6476 1.4415 0.4479 3.1702 0.3176 1.2521 3.6163 1.1798 1.1732 2.3038 1.4735 3.5958 2.4861 0.2653 1.0153 0.8098 19.2905 0.3200 0.2671 0.1447 0.9808 1.0456 0.1954 5.0931 12.3639 28.0900 2.9966 5.0082 5.1366 2.9727 2.8426 3.5960 15.8227 0.1880 20.5786 7.2495 25.2663 4.9364 23.0697 0.6828 12.1998 9.8280 10.0164 13.2030 3.6812 0.7990 1.7729 2.9914 0.4652 2.4564 7.6252 60.2050 105.0113 0.8324 116.0734 44.7697 67.6741 18.4208 5.5631 0.9470 48.7785 146.2058 177.6902 6.8807 0.8995 172.7332 106.2139 1.6001 133.2238 7.2300 9.6036 2.0357 3.8578 12.4738 7.0947 7.7940 0.2618 23.1380 36.3937 91.7396 28.7919 19.4077 10.0283 24.3758 5.6594 2.2911 2.1467 45.7117 35.9376 15.7756 10.5688 6.5423 11.0640 80.0311 151.4678 274.4139 284.5058 20.0789 34.1551 10.6387 23.5277 32.0311 17.0254 19.2016 32.6859 11.7520 43.2627 46.0737 41.8376 18.4105 42.6718 6.5240 4.4235 1.2492 3.0440 4.3877 56.5679 -0.01 0.03 0.04 0.10 -0.13 0.10 0.06 -0.08 0.14 0.01 -0.03 0.21 -0.05 0.06 -0.05 -0.01 0.03 0.04 -0.05 0.07 -0.10 -0.02 0.02 -0.02 -0.02 0.03 -0.06 0.00 -0.02 -0.11 0.05 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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:-3.849,-1.3516,.815;1.7996,.7467,2.3146;3.0923,2.3299,1.5694;1.1778,1.9374,.6088;1.0054,-2.7027,-.6682;.0119,-.8667,.2716;4.4705,-.4784,-.8928;4.1732,.5607,-.0968;-2.349,1.0493,.6553;-3.2243,1.6609,-.4623;-2.9106,1.1898,-1.8922;-2.3599,-.4584,.6216;-2.7553,1.5994,2.035;-3.9095,1.8081,-2.8792;-1.4683,1.5098,-2.3092;-1.3125,-1.3289,.4172;-1.6988,-2.7104,.4091;-3.0351,-2.8687,.6089;1.0735,-1.5555,-.2465;2.3738,-.8266,-.298;2.9112,.364,.2676;3.4326,-1.3299,-1.0364;2.2723,1.3489,1.195;5.7984,-.5733,-1.4821;-1.3212,1.3766,.4727;-3.1233,2.753,-.4148;-4.2753,1.4399,-.2386;-3.036,.1009,-1.9204;-3.7877,1.3287,2.2739;-2.1123,1.1971,2.8214;-2.6795,2.6903,2.0503;-3.8191,2.9002,-2.8934;-3.7334,1.4469,-3.8967;-4.9406,1.5615,-2.609;-1.2937,1.2214,-3.3497;-1.2656,2.5833,-2.2216;-.7361,.9771,-1.699;-1.0033,-3.5176,.2468;.1568,.0989,.5154;-3.5942,-3.7908,.6512;3.4804,-2.2281,-1.6295;5.8564,-1.4925,-2.063;6.5483,-.5902,-.6909;5.9749,.2844,-2.1319; 0.3308934 0.1338423 0.1239944 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= 1.38D-06 NBF= 656 NBsUse= 654 1.00D-06 EigRej= 5.31D-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 -1559.35388963379 -1559.35388963 1 1.554297618449e+03 -8.406585925272e+03 2.921991621074e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773930411 LenY= 3773467331 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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1.30405 1.30834 1.32728 1.35194 1.35834 1.36910 1.37141 1.38146 1.38412 1.40363 1.40902 1.42478 1.43689 1.44524 1.44943 1.45629 1.46362 1.46476 1.46731 1.47284 1.47846 1.48948 1.49563 1.49871 1.50553 1.51117 1.51833 1.52121 1.52791 1.53065 1.53338 1.54840 1.55246 1.56142 1.56754 1.57605 1.58487 1.59281 1.59923 1.60637 1.61447 1.62213 1.62388 1.62910 1.63670 1.64528 1.64639 1.64865 1.65351 1.66393 1.67085 1.67546 1.68224 1.68345 1.69980 1.70179 1.71322 1.73040 1.73317 1.74219 1.74497 1.75760 1.76302 1.76610 1.77296 1.77662 1.78337 1.78497 1.79841 1.80975 1.81238 1.82842 1.84222 1.84353 1.85049 1.86884 1.87599 1.88265 1.89470 1.90086 1.91736 1.93678 1.94753 1.95682 1.96280 1.96804 1.98471 1.99771 2.00389 2.00554 2.02054 2.03696 2.04163 2.04436 2.05885 2.06567 2.07298 2.07957 2.08953 2.10279 2.10367 2.12330 2.12910 2.13341 2.14427 2.15180 2.15957 2.16653 2.17262 2.19343 2.20545 2.21204 2.23348 2.25358 2.25874 2.26698 2.27985 2.30724 2.33499 2.33871 2.35342 2.36795 2.38146 2.40892 2.41671 2.42400 2.43865 2.45044 2.45359 2.46602 2.47038 2.47502 2.48251 2.48577 2.49918 2.50536 2.51560 2.51977 2.53764 2.54666 2.55182 2.55315 2.56390 2.56924 2.58044 2.60651 2.60990 2.63143 2.63473 2.65263 2.65795 2.66412 2.67251 2.70133 2.70855 2.71620 2.72685 2.72861 2.73662 2.74490 2.75678 2.76058 2.76881 2.77680 2.78505 2.79174 2.80036 2.81322 2.81922 2.83408 2.85344 2.86916 2.88543 2.90277 2.91381 2.91683 2.92429 2.93254 2.94725 2.95579 2.96147 2.98654 2.98823 2.99348 3.00328 3.01528 3.02487 3.04339 3.04516 3.06081 3.07866 3.09959 3.12536 3.15216 3.18359 3.18804 3.20083 3.21322 3.25290 3.29723 3.32803 3.35077 3.36371 3.36978 3.40517 3.43707 3.47988 3.51653 3.54040 3.57174 3.59998 3.63306 3.67774 3.70030 3.70099 3.71376 3.73605 3.74478 3.75714 3.76290 3.77259 3.77829 3.79109 3.79331 3.80323 3.80701 3.81875 3.82963 3.83580 3.84072 3.87292 3.87789 3.89336 3.93666 3.95117 3.97632 3.99257 4.01307 4.03122 4.08399 4.10104 4.13519 4.15500 4.16108 4.16700 4.23437 4.24814 4.30154 4.30744 4.36565 4.44856 4.54419 4.73416 4.87128 4.92640 4.95777 4.97489 5.11185 5.12440 5.29631 5.42850 5.81222 6.31005 6.35445 6.38422 6.40046 6.41209 6.48704 6.50293 6.70615 6.78888 8.04687 17.33001 17.51818 17.55977 23.53752 23.64016 23.73966 23.82051 23.84372 23.87121 23.89161 23.89930 23.92736 23.93428 23.97464 23.99184 24.00472 24.09109 24.09938 24.18132 35.49024 35.57011 35.66285 50.05585 66.74591 66.76968 66.82811 189.22686 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 -0.164480 -0.062120 -0.070825 -0.066231 -0.326051 0.140190 0.152285 -0.217091 -0.016509 -0.614369 0.283927 0.642073 -0.570384 -0.621851 -0.604999 -0.004624 -0.019742 -0.445721 -0.320631 0.698123 -0.951989 0.008973 0.391227 -0.272054 0.123531 0.142577 0.143985 0.164162 0.153958 0.154183 0.142355 0.137286 0.136473 0.137663 0.136916 0.141885 0.129057 0.161336 0.176992 0.163702 0.153886 0.158905 0.187637 0.186389 -0.00000 2.9259 0.0764 -2.1274 3.6184 -124.3281 -155.5319 -151.0665 -9.1669 -13.7262 -0.5033 19.3140 -11.8897 -7.4243 -9.1669 -13.7262 -0.5033 223.5409 23.0678 10.5679 -8.1051 -57.2187 -60.9355 43.2893 7.6231 13.4973 5.3900 -7322.2059 -2422.8620 -1782.6902 -171.2530 -368.4580 139.8346 26.5520 4.4370 78.8518 -1738.6013 -1617.9684 -725.5366 65.8709 -32.1541 -9.8841 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS19 APULGAR 2022-10-04T00:00:00.000 0 Wavefunction penthiopyrad_2 CONF15 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1559.3538896 RMSD=2.185e-09 Dipole=-0.956469,1.0051071,-0.3186347 Quadrupole=12.6953828,-1.8735557,-10.8218271,-12.5851263,-0.5388603,-2.9260801 PG=C01 [X(C16H20F3N3O1S1)] 0 3.2383967794 -1.2411978819 2.2413880572 0 -1.8065755179 -1.8880727403 -1.3206691889 0 -2.4971265354 -0.9847391782 -3.1754461366 0 -0.6317726692 -0.3255948166 -2.2656219513 0 -1.5082534883 1.0078975665 2.2780041495 0 -0.2193830398 -0.1140799996 0.7545050218 0 -4.1746597408 1.7213832599 -0.7856762299 0 -3.7383074625 0.8668007073 -1.7243241132 0 2.4779130143 -0.9013816418 -0.4689158906 0 3.6476765245 0.0530216211 -0.8007269057 0 3.445955926 1.5240604779 -0.4002338504 0 2.0908822607 -0.8375894266 0.9871963062 0 2.7964653816 -2.3389537837 -0.919685609 0 4.7147169328 2.3302126691 -0.7081926058 0 2.2247396336 2.1535183475 -1.0848685983 0 0.8940500348 -0.4541265368 1.5504906508 0 0.8936831732 -0.476638002 2.9848410338 0 2.091237834 -0.878597793 3.4900669867 0 -1.3323195613 0.5774789355 1.1456303085 0 -2.3662000031 0.8151569461 0.0972182995 0 -2.6473549387 0.314720611 -1.2054804876 0 -3.3926622885 1.7198930008 0.314926997 0 -1.9209924037 -0.7216474686 -2.0033972857 0 -5.3711337689 2.5120140839 -1.0363685449 0 1.6162737224 -0.5680949963 -1.054919639 0 3.8358591294 -0.0015269913 -1.8808046291 0 4.553292641 -0.3266590495 -0.3118374834 0 3.2788185789 1.5556881097 0.6829291812 0 3.6688860641 -2.729787541 -0.3882750151 0 1.9551650959 -3.0069287068 -0.7206016896 0 3.0133977556 -2.3655776491 -1.9913130746 0 4.9226481578 2.3348633585 -1.7841709755 0 4.6091916787 3.3701134381 -0.3856255831 0 5.587465143 1.9081766936 -0.2009066178 0 2.1435349142 3.2144442426 -0.8315913111 0 2.3049897342 2.0756193731 -2.1751551088 0 1.2911370277 1.6762468225 -0.7801719816 0 0.0419940465 -0.1908736807 3.5802418806 0 -0.137185941 -0.352938762 -0.2195907686 0 2.3700376373 -0.9876515953 4.5268001796 0 -3.585677251 2.3322584948 1.1800931923 0 -5.5814497909 3.11439868 -0.1539458639 0 -6.2119726131 1.84775153 -1.2372464375 0 -5.2088264958 3.1628930783 -1.8961445279 Gaussian 16 4-Oct-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:3.2384,-1.2412,2.2414;-1.8066,-1.8881,-1.3207;-2.4971,-.9847,-3.1754;-.6318,-.3256,-2.2656;-1.5083,1.0079,2.278;-.2194,-.1141,.7545;-4.1747,1.7214,-.7857;-3.7383,.8668,-1.7243;2.4779,-.9014,-.4689;3.6477,.053,-.8007;3.446,1.5241,-.4002;2.0909,-.8376,.9872;2.7965,-2.339,-.9197;4.7147,2.3302,-.7082;2.2247,2.1535,-1.0849;.8941,-.4541,1.5505;.8937,-.4766,2.9848;2.0912,-.8786,3.4901;-1.3323,.5775,1.1456;-2.3662,.8152,.0972;-2.6474,.3147,-1.2055;-3.3927,1.7199,.3149;-1.921,-.7216,-2.0034;-5.3711,2.512,-1.0364;1.6163,-.5681,-1.0549;3.8359,-.0015,-1.8808;4.5533,-.3267,-.3118;3.2788,1.5557,.6829;3.6689,-2.7298,-.3883;1.9552,-3.0069,-.7206;3.0134,-2.3656,-1.9913;4.9226,2.3349,-1.7842;4.6092,3.3701,-.3856;5.5875,1.9082,-.2009;2.1435,3.2144,-.8316;2.305,2.0756,-2.1752;1.2911,1.6762,-.7802;.042,-.1909,3.5802;-.1372,-.3529,-.2196;2.37,-.9877,4.5268;-3.5857,2.3323,1.1801;-5.5815,3.1144,-.1539;-6.212,1.8478,-1.2372;-5.2088,3.1629,-1.8961; 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 CONF15 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 2370.9930419525 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 -0.0502458367 0.000000 6.209545 0.000000 7.893294 2.175562 0.000000 6.010797 2.171275 2.177567 0.000000 5.252662 4.628832 5.889702 4.815699 0.000000 3.929053 3.157939 4.625006 3.055482 2.289338 0.000000 8.537764 4.349967 3.980982 4.351139 4.123702 4.624424 0.000000 8.297285 3.388783 2.659790 3.371256 4.583850 4.414697 1.342302 0.000000 2.835411 4.478380 5.664210 3.637283 5.203887 3.064638 7.157930 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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:-3.849,-1.3516,.815;1.7996,.7467,2.3146;3.0923,2.3299,1.5694;1.1778,1.9374,.6088;1.0054,-2.7027,-.6682;.0119,-.8667,.2716;4.4705,-.4784,-.8928;4.1732,.5607,-.0968;-2.349,1.0493,.6553;-3.2243,1.6609,-.4623;-2.9106,1.1898,-1.8922;-2.3599,-.4584,.6216;-2.7553,1.5994,2.035;-3.9095,1.8081,-2.8792;-1.4683,1.5098,-2.3092;-1.3125,-1.3289,.4172;-1.6988,-2.7104,.4091;-3.0351,-2.8687,.6089;1.0735,-1.5555,-.2465;2.3738,-.8266,-.298;2.9112,.364,.2676;3.4326,-1.3299,-1.0364;2.2723,1.3489,1.195;5.7984,-.5733,-1.4821;-1.3212,1.3766,.4727;-3.1233,2.753,-.4148;-4.2753,1.4399,-.2386;-3.036,.1009,-1.9204;-3.7877,1.3287,2.2739;-2.1123,1.1971,2.8214;-2.6795,2.6903,2.0503;-3.8191,2.9002,-2.8934;-3.7334,1.4469,-3.8967;-4.9406,1.5615,-2.609;-1.2937,1.2214,-3.3497;-1.2656,2.5833,-2.2216;-.7361,.9771,-1.699;-1.0033,-3.5176,.2468;.1568,.0989,.5154;-3.5942,-3.7908,.6512;3.4804,-2.2281,-1.6295;5.8564,-1.4925,-2.063;6.5483,-.5902,-.6909;5.9749,.2844,-2.1319; 0.3308934 0.1338423 0.1239944 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= 1.38D-06 NBF= 656 NBsUse= 654 1.00D-06 EigRej= 5.31D-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 -1559.35388963379 -1559.35388963 1 1.554297618449e+03 -8.406585925272e+03 2.921991621074e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773930411 LenY= 3773467331 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 4.1847 296.28 0.2444 0.000 94 95 0.69555 -1559.20010579 2 Singlet-A 4.4981 275.63 0.0139 0.000 94 96 0.70111 3 Singlet-A 4.6631 265.88 0.0911 0.000 92 95 -0.28920 93 95 0.61252 94 97 -0.14284 4 Singlet-A 4.8420 256.06 0.0100 0.000 91 95 0.18748 92 95 0.58820 93 95 0.27208 94 97 -0.16650 5 Singlet-A 5.0780 244.16 0.0933 0.000 93 95 0.20818 94 97 0.64809 6 Singlet-A 5.2155 237.72 0.0018 0.000 94 98 0.64245 94 99 0.25009 7 Singlet-A 5.2487 236.22 0.0021 0.000 93 96 0.70080 8 Singlet-A 5.2914 234.31 0.0026 0.000 94 98 -0.17766 94 99 0.15871 94 100 0.61239 94 101 -0.10695 94 103 0.11034 94 104 -0.13288 9 Singlet-A 5.4193 228.78 0.0008 0.000 94 98 -0.21655 94 99 0.61541 94 100 -0.21921 94 101 0.11857 10 Singlet-A 5.6936 217.76 0.0491 0.000 92 96 -0.29865 93 97 0.52901 94 101 0.25605 PT52811.700S Tue Oct 4 20:54:58 2022 -88.87387 -24.73153 -24.73148 -24.72850 -19.09966 -14.43324 -14.37011 -14.36332 -10.45224 -10.29666 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6.48704 6.50293 6.70615 6.78888 8.04687 17.33001 17.51818 17.55977 23.53752 23.64016 23.73966 23.82051 23.84372 23.87121 23.89161 23.89930 23.92736 23.93428 23.97464 23.99184 24.00472 24.09109 24.09938 24.18132 35.49024 35.57011 35.66285 50.05585 66.74591 66.76968 66.82811 189.22686 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 -0.164480 -0.062120 -0.070825 -0.066231 -0.326051 0.140190 0.152285 -0.217091 -0.016509 -0.614369 0.283927 0.642073 -0.570384 -0.621851 -0.604999 -0.004624 -0.019742 -0.445721 -0.320631 0.698123 -0.951989 0.008973 0.391227 -0.272054 0.123531 0.142577 0.143985 0.164162 0.153958 0.154183 0.142355 0.137286 0.136473 0.137663 0.136916 0.141885 0.129057 0.161336 0.176992 0.163702 0.153886 0.158905 0.187637 0.186389 -0.00000 2.9259 0.0764 -2.1274 3.6184 -124.3281 -155.5319 -151.0665 -9.1669 -13.7262 -0.5033 19.3140 -11.8897 -7.4243 -9.1669 -13.7262 -0.5033 223.5409 23.0678 10.5679 -8.1051 -57.2187 -60.9355 43.2893 7.6231 13.4973 5.3900 -7322.2059 -2422.8620 -1782.6902 -171.2530 -368.4580 139.8346 26.5520 4.4370 78.8518 -1738.6013 -1617.9684 -725.5366 65.8709 -32.1541 -9.8841 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS19 APULGAR 2022-10-04T00:00:00.000 0 Electronic spectrum penthiopyrad_2 CONF15 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1559.3538896 RMSD=2.196e-09 PG=C01 [X(C16H20F3N3O1S1)] 0 3.2383967794 -1.2411978819 2.2413880572 0 -1.8065755179 -1.8880727403 -1.3206691889 0 -2.4971265354 -0.9847391782 -3.1754461366 0 -0.6317726692 -0.3255948166 -2.2656219513 0 -1.5082534883 1.0078975665 2.2780041495 0 -0.2193830398 -0.1140799996 0.7545050218 0 -4.1746597408 1.7213832599 -0.7856762299 0 -3.7383074625 0.8668007073 -1.7243241132 0 2.4779130143 -0.9013816418 -0.4689158906 0 3.6476765245 0.0530216211 -0.8007269057 0 3.445955926 1.5240604779 -0.4002338504 0 2.0908822607 -0.8375894266 0.9871963062 0 2.7964653816 -2.3389537837 -0.919685609 0 4.7147169328 2.3302126691 -0.7081926058 0 2.2247396336 2.1535183475 -1.0848685983 0 0.8940500348 -0.4541265368 1.5504906508 0 0.8936831732 -0.476638002 2.9848410338 0 2.091237834 -0.878597793 3.4900669867 0 -1.3323195613 0.5774789355 1.1456303085 0 -2.3662000031 0.8151569461 0.0972182995 0 -2.6473549387 0.314720611 -1.2054804876 0 -3.3926622885 1.7198930008 0.314926997 0 -1.9209924037 -0.7216474686 -2.0033972857 0 -5.3711337689 2.5120140839 -1.0363685449 0 1.6162737224 -0.5680949963 -1.054919639 0 3.8358591294 -0.0015269913 -1.8808046291 0 4.553292641 -0.3266590495 -0.3118374834 0 3.2788185789 1.5556881097 0.6829291812 0 3.6688860641 -2.729787541 -0.3882750151 0 1.9551650959 -3.0069287068 -0.7206016896 0 3.0133977556 -2.3655776491 -1.9913130746 0 4.9226481578 2.3348633585 -1.7841709755 0 4.6091916787 3.3701134381 -0.3856255831 0 5.587465143 1.9081766936 -0.2009066178 0 2.1435349142 3.2144442426 -0.8315913111 0 2.3049897342 2.0756193731 -2.1751551088 0 1.2911370277 1.6762468225 -0.7801719816 0 0.0419940465 -0.1908736807 3.5802418806 0 -0.137185941 -0.352938762 -0.2195907686 0 2.3700376373 -0.9876515953 4.5268001796 0 -3.585677251 2.3322584948 1.1800931923 0 -5.5814497909 3.11439868 -0.1539458639 0 -6.2119726131 1.84775153 -1.2372464375 0 -5.2088264958 3.1628930783 -1.8961445279 Gaussian 16 4-Oct-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:3.2384,-1.2412,2.2414;-1.8066,-1.8881,-1.3207;-2.4971,-.9847,-3.1754;-.6318,-.3256,-2.2656;-1.5083,1.0079,2.278;-.2194,-.1141,.7545;-4.1747,1.7214,-.7857;-3.7383,.8668,-1.7243;2.4779,-.9014,-.4689;3.6477,.053,-.8007;3.446,1.5241,-.4002;2.0909,-.8376,.9872;2.7965,-2.339,-.9197;4.7147,2.3302,-.7082;2.2247,2.1535,-1.0849;.8941,-.4541,1.5505;.8937,-.4766,2.9848;2.0912,-.8786,3.4901;-1.3323,.5775,1.1456;-2.3662,.8152,.0972;-2.6474,.3147,-1.2055;-3.3927,1.7199,.3149;-1.921,-.7216,-2.0034;-5.3711,2.512,-1.0364;1.6163,-.5681,-1.0549;3.8359,-.0015,-1.8808;4.5533,-.3267,-.3118;3.2788,1.5557,.6829;3.6689,-2.7298,-.3883;1.9552,-3.0069,-.7206;3.0134,-2.3656,-1.9913;4.9226,2.3349,-1.7842;4.6092,3.3701,-.3856;5.5875,1.9082,-.2009;2.1435,3.2144,-.8316;2.305,2.0756,-2.1752;1.2911,1.6762,-.7802;.042,-.1909,3.5802;-.1372,-.3529,-.2196;2.37,-.9877,4.5268;-3.5857,2.3323,1.1801;-5.5815,3.1144,-.1539;-6.212,1.8478,-1.2372;-5.2088,3.1629,-1.8961; 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 CONF15 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 2370.9930419525 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 -0.0502458367 0.000000 6.209545 0.000000 7.893294 2.175562 0.000000 6.010797 2.171275 2.177567 0.000000 5.252662 4.628832 5.889702 4.815699 0.000000 3.929053 3.157939 4.625006 3.055482 2.289338 0.000000 8.537764 4.349967 3.980982 4.351139 4.123702 4.624424 0.000000 8.297285 3.388783 2.659790 3.371256 4.583850 4.414697 1.342302 0.000000 2.835411 4.478380 5.664210 3.637283 5.203887 3.064638 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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:-3.849,-1.3516,.815;1.7996,.7467,2.3146;3.0923,2.3299,1.5694;1.1778,1.9374,.6088;1.0054,-2.7027,-.6682;.0119,-.8667,.2716;4.4705,-.4784,-.8928;4.1732,.5607,-.0968;-2.349,1.0493,.6553;-3.2243,1.6609,-.4623;-2.9106,1.1898,-1.8922;-2.3599,-.4584,.6216;-2.7553,1.5994,2.035;-3.9095,1.8081,-2.8792;-1.4683,1.5098,-2.3092;-1.3125,-1.3289,.4172;-1.6988,-2.7104,.4091;-3.0351,-2.8687,.6089;1.0735,-1.5555,-.2465;2.3738,-.8266,-.298;2.9112,.364,.2676;3.4326,-1.3299,-1.0364;2.2723,1.3489,1.195;5.7984,-.5733,-1.4821;-1.3212,1.3766,.4727;-3.1233,2.753,-.4148;-4.2753,1.4399,-.2386;-3.036,.1009,-1.9204;-3.7877,1.3287,2.2739;-2.1123,1.1971,2.8214;-2.6795,2.6903,2.0503;-3.8191,2.9002,-2.8934;-3.7334,1.4469,-3.8967;-4.9406,1.5615,-2.609;-1.2937,1.2214,-3.3497;-1.2656,2.5833,-2.2216;-.7361,.9771,-1.699;-1.0033,-3.5176,.2468;.1568,.0989,.5154;-3.5942,-3.7908,.6512;3.4804,-2.2281,-1.6295;5.8564,-1.4925,-2.063;6.5483,-.5902,-.6909;5.9749,.2844,-2.1319; 0.3308934 0.1338423 0.1239944 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= 1.09D-06 NBF= 1124 NBsUse= 1121 1.00D-06 EigRej= 8.43D-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 -1559.35926325870 -1559.39932445797 -0.040061199279 -1559.43945437906 -0.040129921084 -1559.44013404300 -0.000679663940 -1559.44020792441 -0.000073881412 -1559.44021811238 -0.000010187973 -1559.44021998487 -0.000001872486 -1559.44022003440 -0.000000049535 -1559.44022005993 -0.000000025529 -1559.44022006069 -0.000000000761 -1559.44022006092 -0.000000000228 -1559.44022006092 -0.000000000001 -1559.44022006 12 1.553899327328e+03 -8.406764477117e+03 2.922482133612e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3771626067 LenY= 3770016975 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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24.36810 24.41262 24.41717 24.45944 24.53707 24.54464 24.64663 24.76194 25.14548 25.22908 25.45000 25.46783 25.59157 36.12111 36.16693 36.23951 50.47767 67.00511 67.02907 67.05946 189.72840 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 -0.366093 -0.435226 -0.471282 -0.474990 -0.815687 -0.751652 -0.455512 -0.677765 -0.214185 -0.376765 -0.234687 1.064736 -0.490815 -0.471016 -0.620599 0.314841 -0.112447 -0.452210 0.618839 0.303484 -0.261158 0.078196 1.911834 -0.048044 0.253795 0.144089 0.153292 0.159457 0.155332 0.147780 0.147736 0.147069 0.137872 0.140730 0.143885 0.150909 0.254750 0.176197 0.309838 0.156338 0.205333 0.155023 0.149925 0.148854 -0.00000 2.8803 0.1662 -2.0345 3.5303 -124.7322 -154.9437 -150.3820 -8.9175 -13.1906 -0.4989 18.6204 -11.5911 -7.0294 -8.9175 -13.1906 -0.4989 220.7836 24.0494 12.1497 -6.5756 -54.6784 -58.6076 43.1319 7.3977 13.6923 5.1300 -7338.9860 -2417.6160 -1778.2408 -164.6223 -354.3142 140.8754 27.9421 6.4552 78.8034 -1736.2864 -1616.2637 -723.2607 66.4252 -29.4732 -7.7297 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS19 APULGAR 2022-10-04T00:00:00.000 0 Single Point penthiopyrad_2 CONF15 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1559.4402201 RMSD=4.354e-09 Dipole=-0.9356556,0.9654277,-0.3486769 Quadrupole=12.2753234,-1.7230415,-10.552282,-12.0899797,-0.5442894,-2.8138327 PG=C01 [X(C16H20F3N3O1S1)] 0 3.2383967794 -1.2411978819 2.2413880572 0 -1.8065755179 -1.8880727403 -1.3206691889 0 -2.4971265354 -0.9847391782 -3.1754461366 0 -0.6317726692 -0.3255948166 -2.2656219513 0 -1.5082534883 1.0078975665 2.2780041495 0 -0.2193830398 -0.1140799996 0.7545050218 0 -4.1746597408 1.7213832599 -0.7856762299 0 -3.7383074625 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