Gaussian 16 GINC-AMD31 ALLEDOS opt freq ES64L-G16RevA.03 30-Apr-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 105 105 C1[X(C17H11CsF3IN2OPd)] C1[X(C17H11CsF3IN2OPd)] RM06 GenECP FOpt #p opt=calcf FREQ genecp SCRFDef=AsymmetricIEFPCM scrf=(smd,solvent=mesitylene) m06 scf=xqc temperature=403.15 671.4198295999998 0 1 AuxInfo=1/0/N:12,14,3,10,6,1,16,9,8,5,19,18,20;23,27,24,26,22,25,32,33,34,35,36;37;21/E:;(1,2)(3,4)(8,9,10);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11-1,12-1,13-1;1.3,2.3,3.3,4.3,5.3,6.3;;/rA:37nC3HC3HC3C3HC3C3C3HC3HC3HC3HNNOPdC3C3CCC3C3HHHHCFFFICs/rB:s1;s1;s3;s1;s3;s6;s6;s8;s9;s10;s10;s12;s12;s14;s14;s16;s5s8;s9s16;s5;s18s19;;s22;s21s23;s21s24;s25;s22s26;s23;s24;s26;s27;s22;s32;s32;s32;s25;s20;/rC:-1.4795,2.8286,-3.0921;-.8571,3.4488,-3.7365;-2.8095,3.0937,-2.9065;-3.2782,3.9426,-3.4057;-.8487,1.7001,-2.453;-3.5797,2.2626,-2.0765;-4.6417,2.4511,-1.9498;-2.9439,1.1971,-1.4546;-3.7047,.2803,-.564;-5.0303,.521,-.1833;-5.5527,1.4135,-.5173;-5.6844,-.3872,.6355;-6.7158,-.2072,.9331;-5.0075,-1.5218,1.0725;-5.482,-2.2598,1.7145;-3.6916,-1.6864,.6654;-3.1112,-2.5563,.9793;-1.6312,.9218,-1.6221;-3.0597,-.8174,-.129;.3625,1.4362,-2.6275;-.8138,-.888,-.5642;1.9461,-1.0154,1.8653;2.1059,-1.0671,.4989;1.1856,-1.7788,-.3173;.0934,-2.4643,.3249;-.016,-2.4338,1.7541;.8731,-1.7018,2.4955;2.9639,-.5875,.0228;1.4977,-2.0493,-1.3273;-.8187,-2.985,2.2433;.7611,-1.6445,3.5785;2.855,-.2278,2.7358;2.2096,.8045,3.3255;3.8968,.3012,2.08;3.3578,-.9603,3.7455;-.6959,-4.2838,-.6413;1.6141,2.5576,-.0398;/R:/0/N:12,14,3,10,6,1,27,26,16,23,22,9,8,24,5,25,32,37,33,34,35,36,19,18,20,21/E:(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3 g16 /prod/nvhpc-24.5/gaussian/16a3/g16/l1.exe "/scratch/uabbnc/alledos/214555/Gau-3351.inp" -scrdir="/scratch/uabbnc/alledos/214555/" nprocshared=32 mem=96GB #p opt=calcf FREQ genecp SCRFDef=AsymmetricIEFPCM scrf=(smd,solvent=me 1/10=4,18=20,19=15,26=3,38=1,112=403150,158=3/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=2,72=130,74=-54,140=1,158=3/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=130/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/10=4,18=20,19=15,26=3,158=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=130,74=-54,82=7,158=3/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=130/2,8 7//1,2,3,16 1/18=20,19=15,26=3,158=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 opt freq 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 12 1 12 1 12 12 1 12 12 12 1 12 1 12 1 12 1 14 14 16 106 12 12 12 12 12 12 1 1 1 1 12 19 19 19 127 133 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 15.9949146 105.9032000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 126.9004000 132.9054290 0 1 0 1 0 0 1 0 0 0 1 0 1 0 1 0 1 2 2 0 0 0 0 0 0 0 0 1 1 1 1 0 1 1 1 5 0 -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 /prod/nvhpc-24.5/gaussian/16a3/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 1 1 1 3 3 5 5 5 6 6 8 8 9 9 10 10 12 12 14 14 16 16 18 19 20 21 21 22 22 22 23 23 23 24 24 25 25 26 26 27 32 32 32 2 3 5 4 6 18 20 37 7 8 9 18 10 19 11 12 13 14 15 16 17 19 21 21 37 24 25 23 27 32 24 28 37 25 29 26 36 27 30 31 33 34 35 1.0896 1.3689 1.4422 1.0906 1.4046 1.3814 1.2519 3.5531 1.0859 1.3879 1.4874 1.3517 1.4 1.3455 1.0868 1.3868 1.0885 1.3915 1.0872 1.3872 1.0919 1.3363 2.2501 2.2888 3.0855 2.2027 2.0243 1.3767 1.4211 1.4846 1.4212 1.0922 3.6974 1.4406 1.0912 1.4338 2.2061 1.3697 1.0897 1.0904 1.3528 1.3398 1.3449 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 4 1 1 1 18 18 3 3 7 6 6 9 8 8 10 9 9 11 10 10 13 12 12 15 14 14 17 5 5 8 9 9 16 18 18 19 19 23 23 27 22 22 22 24 24 28 21 21 23 23 25 21 21 24 24 26 25 25 27 22 22 26 22 22 22 33 33 34 5 20 1 1 1 3 3 3 5 5 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 12 12 12 14 14 14 16 16 16 18 18 18 19 19 19 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 25 25 25 25 25 26 26 26 27 27 27 32 32 32 32 32 32 37 37 3 5 5 4 6 6 18 20 37 20 37 7 8 8 9 18 18 10 19 19 11 12 12 13 14 14 15 16 16 17 19 19 8 21 21 16 21 21 19 24 24 25 27 32 32 24 28 37 28 37 37 23 29 25 29 29 26 36 26 36 36 27 30 30 26 31 31 33 34 35 34 35 35 23 23 121.6669 117.2377 121.0899 120.414 119.8899 119.6943 117.3683 121.757 114.5346 120.8708 96.8972 120.163 117.8952 121.9331 120.4741 123.0752 116.4478 122.7637 116.824 120.4121 120.8468 119.6439 119.5086 120.0009 119.3333 120.6654 121.7733 117.7788 120.4475 120.962 123.0862 115.9501 120.6537 122.0169 117.2841 119.7407 115.7286 123.8508 73.0268 135.0512 151.8671 112.3478 120.6379 122.0585 117.2908 120.9097 120.4898 95.2982 118.5707 108.7302 67.0723 116.7224 104.8406 118.245 118.0669 120.7666 112.7722 106.8311 119.4791 117.9342 115.2666 120.0915 119.5328 120.3702 120.5506 119.5117 119.9377 111.6099 113.4856 112.3412 106.4431 105.4676 106.9668 87.3947 79.6209 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A76 A77 18 18 21 21 25 25 19 19 -1 -2 185.3746 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.2419 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 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2 2 5 5 2 2 2 3 3 3 1 1 4 4 1 1 20 20 37 37 1 18 3 3 7 7 6 6 18 18 6 6 9 9 8 8 19 19 8 8 10 10 9 9 11 11 10 10 13 13 12 12 15 15 14 14 17 17 5 5 8 8 5 5 8 8 9 9 9 16 16 16 18 18 19 19 19 19 27 27 27 32 32 32 23 23 32 32 23 23 23 27 27 27 22 22 22 28 28 28 37 37 37 22 22 24 24 28 28 23 23 29 29 21 21 24 24 36 36 25 25 30 30 1 1 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 26 26 26 26 3 3 3 3 5 5 5 5 5 5 6 6 6 6 18 18 18 18 18 18 37 37 8 8 8 8 9 9 9 9 18 18 18 18 10 10 10 10 19 19 19 19 12 12 12 12 14 14 14 14 16 16 16 16 19 19 19 19 21 21 21 21 25 25 25 25 21 21 21 21 21 21 24 24 24 24 25 25 23 23 23 23 23 23 27 27 27 27 32 32 32 32 32 32 24 24 24 24 24 24 24 24 24 37 37 37 37 37 37 25 25 25 25 26 26 26 26 26 26 27 27 27 27 4 6 4 6 18 20 37 18 20 37 7 8 7 8 8 21 8 21 8 21 23 23 9 18 9 18 10 19 10 19 5 21 5 21 11 12 11 12 16 21 16 21 13 14 13 14 15 16 15 16 17 19 17 19 9 21 9 21 19 24 19 24 26 36 26 36 18 24 25 18 24 25 23 29 23 29 26 36 24 28 37 24 28 37 26 31 26 31 33 34 35 33 34 35 21 25 29 21 25 29 21 25 29 5 20 5 20 5 20 26 36 26 36 27 30 27 30 27 30 22 31 22 31 -0.0612 179.4458 -179.1876 0.3194 179.2035 -0.0849 66.5642 -1.6327 179.0788 -114.2721 -178.1497 0.7986 1.3609 -179.6908 1.8333 179.3203 -178.8716 -1.3846 124.0826 -58.4304 -179.972 55.679 -179.9729 -0.6103 -1.0444 178.3183 -7.6419 172.1848 172.9546 -7.2187 -0.7593 -178.3618 178.6272 1.0247 -1.1818 179.1133 178.9975 -0.7073 -179.4674 9.619 0.3636 -170.55 -179.848 0.3745 0.4432 -179.3344 -179.9507 0.2674 0.2732 -179.5086 179.8742 -0.6358 0.0893 179.5793 0.3193 170.4557 179.833 -10.0307 -174.7443 7.3508 2.8233 -175.0816 122.7811 -107.6792 -59.3249 70.2148 -6.729 170.131 173.0291 -177.2255 -0.3655 2.5326 70.0082 -62.7056 -105.739 121.5472 -61.0919 66.5426 1.5756 -176.4102 117.1317 -177.092 4.9222 -61.5359 0.3988 -179.7102 179.1282 -0.9809 114.0624 -6.2081 -127.7129 -64.6476 175.0818 53.5771 71.7248 -1.0512 -161.8756 -110.2515 176.9724 16.148 -36.7356 -109.5117 89.6639 -127.5988 -146.3793 -2.4162 -21.1968 111.4676 92.687 -1.3456 -150.0732 158.9413 10.2137 -84.1326 95.0176 3.2901 -177.5597 152.8165 -28.0333 -2.826 177.2835 178.031 -1.8595 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 Berny optimization. local minimum Step number 30 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00140 0.00229 0.00369 0.00411 0.00527 0.00646 0.00822 0.00886 0.01018 0.01051 0.01154 0.01239 0.01329 0.01424 0.01444 0.01548 0.01614 0.01662 0.01785 0.01802 0.02055 0.02074 0.02096 0.02170 0.02272 0.02355 0.02386 0.02427 0.02647 0.02751 0.02910 0.02941 0.03539 0.03841 0.04249 0.04689 0.05697 0.06185 0.06663 0.07513 0.08458 0.09064 0.09978 0.10274 0.10399 0.10419 0.10950 0.11349 0.11565 0.11802 0.12141 0.12322 0.12651 0.13295 0.13433 0.13720 0.14352 0.15588 0.16743 0.17162 0.17660 0.18972 0.19288 0.19669 0.20635 0.21758 0.24881 0.25432 0.26466 0.27288 0.28365 0.29684 0.30768 0.32030 0.32340 0.34782 0.35043 0.35136 0.35207 0.35485 0.35607 0.35704 0.35808 0.35944 0.36223 0.36319 0.36504 0.36878 0.37409 0.39084 0.39791 0.42093 0.43583 0.44001 0.44217 0.48116 0.48771 0.50108 0.50498 0.52351 0.53034 0.55173 0.55650 0.66490 -2.55580848e-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 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 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 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 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0.00015 0.00014 0.00013 0.00010 0.00009 0.00008 0.00006 0.00004 0.00005 0.00002 0.00000 0.00002 0.00013 0.00012 0.00013 -0.00020 -0.00019 -0.00022 -0.00021 -0.00018 -0.00017 -0.00004 -0.00006 -0.00006 -0.00008 0.00002 0.00001 0.00001 -0.00000 0.00003 0.00002 0.00003 0.00002 0.00004 0.00003 2.05765 2.58374 2.72727 2.06075 2.65713 2.61718 2.36171 6.62328 2.05248 2.61732 2.80660 2.55479 2.64392 2.54179 2.05367 2.61951 2.05720 2.62865 2.05440 2.62055 2.06251 2.52143 4.25964 4.27888 5.65362 4.11160 3.82675 2.60317 2.68682 2.80391 2.68131 2.05923 6.93371 2.72555 2.06070 2.71082 4.16563 2.58942 2.05948 2.06049 2.57161 2.53308 2.52978 2.12757 2.04151 2.11409 2.09984 2.09458 2.08876 2.04530 2.13204 2.39645 2.10554 1.39517 2.10304 2.05574 2.12343 2.10507 2.15075 2.02735 2.14225 2.03951 2.10138 2.10163 2.08759 2.09386 2.09515 2.08254 2.10548 2.12509 2.05639 2.10170 2.11581 2.14694 2.02040 2.10520 2.12571 2.00988 2.09125 2.01904 2.17263 1.28367 2.26655 2.70661 2.03217 2.10362 2.12469 2.05488 2.10819 2.10151 1.35075 2.07321 1.77725 1.60890 2.06840 1.78548 2.07423 2.05736 2.10218 1.97117 1.89718 2.07258 2.06879 2.00547 2.10410 2.08052 2.09848 2.10301 2.08469 2.09540 1.94015 1.97320 1.97722 1.85042 1.83808 1.87525 1.46013 1.28281 3.31584 3.10420 0.00232 3.14143 -3.13257 0.00654 -3.11165 0.05589 1.33038 0.02356 -3.09209 -1.81760 -3.11526 -0.02038 0.02386 3.11875 -0.04009 2.77780 3.07597 -0.38932 2.37581 -1.08948 -2.80787 1.39014 -3.13180 0.00377 -0.03749 3.09807 -0.26164 2.89055 2.88557 -0.24542 0.02757 -2.81071 -3.11980 0.32510 -0.02688 3.13055 3.10375 -0.02201 -3.12684 0.03860 0.02509 -3.09265 -3.14044 0.00428 0.01692 -3.12154 -3.13530 0.00961 0.00944 -3.12883 -3.13943 -0.00684 0.00544 3.13802 -0.01071 3.10481 3.12233 -0.04534 -3.06084 -0.09067 -0.22647 2.74370 1.89666 -2.07066 -1.57522 0.74065 0.09378 -2.73187 -3.01042 -3.02271 0.43483 0.15628 1.22018 -1.07553 -2.32013 1.66735 -1.30673 0.94050 0.00964 -3.10660 1.69190 -3.12841 0.03854 -1.44615 0.02128 -3.13424 -3.12372 0.00395 2.17973 0.10096 -2.03776 -0.95842 -3.03719 1.10728 1.27392 -0.03125 -2.84214 -1.89262 3.08539 0.27451 -0.16167 -1.46684 2.00546 -2.78191 -3.09471 -0.70007 -1.01288 1.39470 1.08190 0.02294 -2.55445 2.82511 0.24773 -1.48909 1.66692 0.00701 -3.12016 2.60414 -0.52304 -0.02923 3.12637 3.09780 -0.02979 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.001196 0.000254 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.563900e-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 1 1 1 3 3 5 5 5 6 6 8 8 9 9 10 10 12 12 14 14 16 16 18 19 20 21 21 22 22 22 23 23 23 24 24 25 25 26 26 27 32 32 32 2 3 5 4 6 18 20 37 7 8 9 18 10 19 11 12 13 14 15 16 17 19 21 21 37 24 25 23 27 32 24 28 37 25 29 26 36 27 30 31 33 34 35 1.0889 1.3673 1.4432 1.0905 1.4061 1.385 1.2498 3.5047 1.0861 1.385 1.4852 1.3519 1.3991 1.345 1.0868 1.3862 1.0886 1.391 1.0871 1.3867 1.0914 1.3343 2.2541 2.2643 2.9916 2.1758 2.025 1.3775 1.4218 1.4838 1.4189 1.0897 3.669 1.4423 1.0905 1.4345 2.2044 1.3703 1.0898 1.0904 1.3608 1.3404 1.3387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 1 1 1 18 18 3 3 7 6 6 9 8 8 10 9 9 11 10 10 13 12 12 15 14 14 17 5 5 8 9 9 16 18 18 19 19 23 23 27 22 22 22 24 24 28 21 21 23 23 25 21 21 24 24 26 25 25 27 22 22 26 22 22 22 33 33 34 5 20 1 1 1 3 3 3 5 5 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 12 12 12 14 14 14 16 16 16 18 18 18 19 19 19 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 25 25 25 25 25 26 26 26 27 27 27 32 32 32 32 32 32 37 37 3 5 5 4 6 6 18 20 37 20 37 7 8 8 9 18 18 10 19 19 11 12 12 13 14 14 15 16 16 17 19 19 8 21 21 16 21 21 19 24 24 25 27 32 32 24 28 37 28 37 37 23 29 25 29 29 26 36 26 36 36 27 30 30 26 31 31 33 34 35 34 35 35 23 23 121.9003 116.9693 121.1294 120.3118 120.0106 119.6774 117.1869 122.1588 137.2988 120.6374 79.9408 120.4947 117.7855 121.6638 120.6104 123.2295 116.1593 122.7425 116.8548 120.3999 120.4147 119.61 119.9691 120.0435 119.3209 120.6354 121.7587 117.8224 120.4186 121.2268 123.0107 115.7606 120.6179 121.7958 115.1589 119.8201 115.6831 124.4811 73.5493 129.87 155.0728 116.4293 120.5278 121.7355 117.7364 120.7917 120.4076 77.3957 118.7852 101.8295 92.1774 118.5118 102.2996 118.8444 117.8787 120.4465 112.9381 108.7017 118.7496 118.5328 114.9048 120.5566 119.2047 120.2335 120.4933 119.4441 120.0578 111.163 113.0555 113.2874 106.0206 105.3144 107.4433 83.67 73.5101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A76 18 21 25 19 -1 189.9786 -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 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 2 2 5 5 2 2 2 3 3 3 1 1 4 4 1 1 20 20 37 37 1 18 3 3 7 7 6 6 18 18 6 6 9 9 8 8 19 19 8 8 10 10 9 9 11 11 10 10 13 13 12 12 15 15 14 14 17 17 5 5 8 8 5 5 8 8 9 9 9 16 16 16 18 18 19 19 19 19 27 27 27 32 32 32 23 23 32 32 23 23 23 27 27 27 22 22 22 28 28 28 37 37 37 22 22 24 24 28 28 23 23 29 29 21 21 24 24 36 36 25 25 30 1 1 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 26 26 26 3 3 3 3 5 5 5 5 5 5 6 6 6 6 18 18 18 18 18 18 37 37 8 8 8 8 9 9 9 9 18 18 18 18 10 10 10 10 19 19 19 19 12 12 12 12 14 14 14 14 16 16 16 16 19 19 19 19 21 21 21 21 25 25 25 25 21 21 21 21 21 21 24 24 24 24 25 25 23 23 23 23 23 23 27 27 27 27 32 32 32 32 32 32 24 24 24 24 24 24 24 24 24 37 37 37 37 37 37 25 25 25 25 26 26 26 26 26 26 27 27 27 4 6 4 6 18 20 37 18 20 37 7 8 7 8 8 21 8 21 8 21 23 23 9 18 9 18 10 19 10 19 5 21 5 21 11 12 11 12 16 21 16 21 13 14 13 14 15 16 15 16 17 19 17 19 9 21 9 21 19 24 19 24 26 36 26 36 18 24 25 18 24 25 23 29 23 29 26 36 24 28 37 24 28 37 26 31 26 31 33 34 35 33 34 35 21 25 29 21 25 29 21 25 29 5 20 5 20 5 20 26 36 26 36 27 30 27 30 27 30 22 31 22 0.1331 179.9904 -179.4821 0.3752 -178.285 3.2025 76.2255 1.3485 -177.1641 -104.1411 -178.4893 -1.1668 1.369 178.6914 -2.2962 159.1654 176.2403 -22.2981 136.1175 -62.4209 -160.8881 79.6398 -179.4392 0.2146 -2.1499 177.5039 -14.9953 165.6115 165.3273 -14.0659 1.5802 -161.0493 -178.7517 18.6188 -1.5446 179.3644 177.8277 -1.2632 -179.1512 2.2262 1.4405 -177.1821 -179.9338 0.2455 0.9711 -178.8496 -179.639 0.5522 0.5413 -179.2674 -179.8771 -0.3932 0.3115 179.7954 -0.6148 177.8792 178.8951 -2.6108 -175.3691 -5.1854 -12.9644 157.2193 108.6757 -118.6376 -90.237 42.4496 5.3592 -156.5534 -172.5044 -173.191 24.8964 8.9453 69.9067 -61.6283 -132.9208 95.5442 -74.8665 53.8905 0.5525 -177.9969 96.9417 -179.2415 2.2092 -82.8522 1.2208 -179.5772 -178.9772 0.2247 124.8806 5.7761 -116.7626 -54.9188 -174.0233 63.438 72.9869 -1.7927 -162.8454 -108.4406 176.7797 15.7271 -9.2705 -84.0502 114.8972 -159.3806 -177.3035 -40.0986 -58.0215 79.9209 61.998 1.3167 -146.3554 161.8703 14.1983 -85.3201 95.5065 0.4014 -178.772 149.2044 -29.9689 -1.6761 179.1269 177.4887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 21 S 1 1.00 2.7870000000e+00 1.0000000000e+00 S 1 1.00 1.9650000000e+00 1.0000000000e+00 S 1 1.00 6.2430000000e-01 1.0000000000e+00 S 1 1.00 1.4960000000e-01 1.0000000000e+00 S 1 1.00 4.3600000000e-02 1.0000000000e+00 P 1 1.00 5.9990000000e+00 1.0000000000e+00 P 1 1.00 1.4430000000e+00 1.0000000000e+00 P 1 1.00 5.2640000000e-01 1.0000000000e+00 P 1 1.00 8.9900000000e-02 1.0000000000e+00 P 1 1.00 2.6200000000e-02 1.0000000000e+00 D 2 1.00 6.0910000000e+00 1.7190000000e+00 3.7614600000e-02 5.2004790000e-01 D 1 1.00 6.0560000000e-01 1.0000000000e+00 D 1 1.00 1.8830000000e-01 1.0000000000e+00 F 1 1.00 1.4720000000e+00 1.0000000000e+00 37 S 3 1.00 8.7090000000e-01 5.3930000000e-01 1.7240000000e-01 -1.1604798000e+00 1.4198515000e+00 5.8729050000e-01 S 4 1.00 8.7090000000e-01 5.3930000000e-01 1.7240000000e-01 3.9300000000e-02 8.2377270000e-01 -1.0709181000e+00 -9.0851220000e-01 1.0774049000e+00 S 1 1.00 1.5100000000e-02 1.0000000000e+00 P 3 1.00 1.4680000000e+00 4.1340000000e-01 1.5360000000e-01 -1.3210330000e-01 6.5724100000e-01 4.7564560000e-01 P 2 1.00 1.4580000000e-01 2.7900000000e-02 -1.6805560000e-01 1.0665746000e+00 P 1 1.00 1.1300000000e-02 1.0000000000e+00 36 S 2 1.00 7.2420000000e-01 4.6530000000e-01 -2.9731048000e+00 3.4827643000e+00 S 1 1.00 1.3360000000e-01 1.0000000000e+00 P 2 1.00 1.2900000000e+00 3.1800000000e-01 -2.0923770000e-01 1.1035347000e+00 P 1 1.00 1.0530000000e-01 1.0000000000e+00 1 3 5 6 8 9 10 12 14 16 22 23 24 25 26 27 32 33 34 35 2 4 7 11 13 15 17 28 29 30 31 20 18 19 6-31G* 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 1 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 7 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 8 No pseudopotential on this center. 21 46 18 F and up 0 1 2 2 2 598.3336444 162.4298290 51.5714771 16.4888260 5.8287656 -0.05631770 -20.12880360 -105.81979230 -42.57333450 -3.61650860 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 73.3806304 14.7550438 17.8350204 12.7111477 9.3292063 3.00036510 32.43500930 459.08303830 -868.06290290 514.47260980 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 55.6689877 64.2337771 17.6254952 11.9058155 8.5100832 4.95930990 21.17110290 605.05600920 -726.96418460 396.32748830 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 49.9994728 39.7477547 11.4321366 9.1790080 7.5624429 3.05087450 22.25065800 674.83576980 -1040.85540480 505.93751470 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 9 No pseudopotential on this center. 34 9 No pseudopotential on this center. 35 9 No pseudopotential on this center. 36 53 7 F and up 0 1 2 2 2 1.0715702 44.1936028 12.9367609 3.1956412 0.8589806 -0.07476210 -30.08112240 -75.37227210 -22.05637580 -1.69795850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 127.9202670 78.6211465 36.5146237 9.9065681 1.9420086 2.93800360 41.24712670 287.86800950 114.37585060 37.65477140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 13.0035304 76.0331404 24.1961684 6.4053433 1.5851786 2.22226300 39.40908310 177.40750020 77.98894620 25.75476410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 40.4278108 28.9084375 15.6268936 4.1442856 0.9377235 7.05243600 33.30416350 186.94538750 71.96883610 9.36306570 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 37 55 9 F and up 0 1 2 2 2 2 636.7840130 147.8912446 42.5724911 11.2427883 3.5689707 1.3107462 -0.08051090 -33.43114480 -193.92708870 -56.83014330 -18.65049750 -2.54113990 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 40.8648070 10.9329329 2.2294903 3.04999340 37.96775140 45.23406730 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 118.8598171 30.6847958 10.1762999 1.8272850 4.64069510 62.03135330 129.59094810 31.51868250 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 16.0081704 2.6488291 14.5555672 0.6703604 7.30544730 33.27857600 53.12969480 16.21188780 0.00000000 0.00000000 0.00000000 0.00000000 0.10000e-02 0.10000e-05 F 1 332 IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 37 37 37 1.00e+00 60 F PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Mesitylene 2.265000 2.248200 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 671.4198295999998 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0.000000 1.089626 0.000000 1.368885 2.151099 0.000000 2.138891 2.493069 1.090614 0.000000 1.442200 2.169259 2.447995 3.440785 0.000000 2.400607 3.402294 1.404559 2.163303 2.813615 0.000000 3.383318 4.302433 2.164450 2.490580 3.899149 1.085944 0.000000 2.736414 3.825230 2.392325 3.384696 2.374764 1.387924 2.167953 0.000000 4.223367 5.311614 3.768777 4.654997 3.706807 2.496536 2.740520 1.487419 0.000000 5.137598 6.213983 4.355061 5.016055 4.901751 2.953255 2.645174 2.535024 1.400013 0.000000 5.022323 6.046085 4.007039 4.462299 5.094758 2.654211 1.989641 2.780523 2.168295 1.086804 0.000000 6.474494 7.558697 5.738303 6.392854 6.105723 4.336677 3.978384 3.793323 2.409132 1.386816 2.142231 0.000000 7.268987 8.336487 6.395116 6.918268 7.037483 4.999282 4.436182 4.679808 3.397943 2.148868 2.466397 1.088487 0.000000 6.979748 8.065945 6.478114 7.273465 6.332810 5.126031 5.005154 4.246973 2.760969 2.397974 3.382394 1.391504 2.160113 0.000000 8.063224 9.148315 7.560115 8.339169 7.383450 6.200181 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 C H C H C C H C C C H C H C H C H N N O Pd C C C C C C H H H H C F F F I Cs -0.274185 0.150602 -0.138354 0.164241 0.514979 -0.263164 0.153199 0.300913 0.264960 -0.194193 0.183073 -0.143587 0.189899 -0.186405 0.189132 0.043704 0.176923 -0.588250 -0.462316 -0.631790 0.119692 -0.053589 -0.177591 -0.210834 -0.510479 -0.054059 -0.198579 0.172614 0.208587 0.176244 0.177810 0.929431 -0.331231 -0.328600 -0.323001 0.048922 0.905284 -0.00000 7.6037 5.8098 6.2598 11.4348 -145.6761 -190.2415 -191.7400 14.2465 -18.6594 12.4564 30.2098 -14.3556 -15.8541 14.2465 -18.6594 12.4564 179.9619 -15.3012 -43.7440 17.8798 82.6794 10.0062 -13.5025 -50.2041 6.6016 0.4584 -5992.5714 -6932.8015 -2160.1581 941.5674 -53.0583 609.3191 178.4624 162.7622 198.9693 -2203.9222 -1304.3996 -1535.1105 186.7165 -40.9524 158.0811 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 671.4198295999998 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0.000000 1.088862 0.000000 1.367252 2.151380 0.000000 2.136258 2.493095 1.090502 0.000000 1.443209 2.166523 2.447946 3.440042 0.000000 2.401988 3.404263 1.406086 2.164402 2.816687 0.000000 3.386492 4.307504 2.169497 2.497304 3.902470 1.086126 0.000000 2.736001 3.823932 2.389779 3.381878 2.377630 1.385026 2.162706 0.000000 4.220629 5.307894 3.766041 4.652856 3.705400 2.493780 2.734710 1.485188 0.000000 5.135083 6.211305 4.363017 5.031030 4.890750 2.963365 2.667105 2.531999 1.399102 0.000000 5.012380 6.036734 4.018585 4.489063 5.068711 2.671436 2.048217 2.770341 2.162874 1.086755 0.000000 6.471045 7.554892 5.742846 6.403420 6.095652 4.341545 3.989409 3.789485 2.407385 1.386186 2.146528 0.000000 7.266899 8.334531 6.405770 6.938757 7.024357 5.010174 4.459904 4.676734 3.396720 2.148865 2.474133 1.088621 0.000000 6.974642 8.059688 6.473273 7.269459 6.328764 5.120801 4.995990 4.242452 2.758667 2.396865 3.384344 1.391024 2.159475 0.000000 8.058025 9.141906 7.554722 8.334314 7.379783 6.194281 6.016561 5.327857 3.845036 3.395574 4.301778 2.169961 2.518009 1.087139 0.000000 6.271507 7.326457 6.020606 6.944407 5.413935 4.797147 4.964429 3.652758 2.318271 2.717159 3.803606 2.378786 3.376750 1.386736 2.152097 0.000000 6.935637 7.949028 6.844229 7.815890 5.921834 5.706337 5.967815 4.470271 3.280197 3.807487 4.893608 3.383813 4.303979 2.164154 2.503006 1.091430 0.000000 2.414011 3.384287 2.783648 3.873996 1.384963 2.407956 3.389827 1.351941 2.409140 3.697853 4.076008 4.806624 5.784924 4.954596 5.998978 4.034339 4.589368 0.000000 4.953180 5.999944 4.792015 5.767653 4.084738 3.668927 4.039915 2.412415 1.345050 2.381431 3.363579 2.765137 3.853701 2.391530 3.365416 1.334283 2.058485 2.705039 0.000000 2.358991 2.604320 3.590032 4.488704 1.249766 4.065523 5.151438 3.514682 4.697239 5.966072 6.234985 7.085375 8.061343 7.149817 8.155057 6.089107 6.415629 2.290013 4.808493 0.000000 4.512409 5.340374 4.978106 6.057440 3.207631 4.404119 5.196381 3.082182 3.094521 4.443721 5.245598 5.026000 6.113709 4.532348 5.361920 3.213745 3.214931 2.254107 2.264294 3.363871 0.000000 7.052187 7.505026 7.958057 9.015501 5.621300 7.722786 8.634829 6.475254 6.580775 7.846408 8.656086 8.238076 9.287563 7.472570 8.024441 6.145240 5.640868 5.330661 5.636500 4.907824 3.705966 0.000000 6.189762 6.590142 7.156203 8.189756 4.786359 7.035100 7.989169 5.861096 6.155027 7.507150 8.266517 8.043124 9.124779 7.380767 8.039918 6.008411 5.613342 4.640997 5.306501 4.022470 3.113610 1.377538 0.000000 5.780910 6.327232 6.574151 7.617598 4.408095 6.296905 7.175058 5.088552 5.252192 6.594795 7.401918 7.084318 8.170371 6.397065 7.061010 5.014856 4.627320 4.012865 4.335493 3.951497 2.175794 2.431455 1.418878 0.000000 6.402004 7.121587 6.959112 8.028261 5.044521 6.391419 7.126981 5.067351 4.813315 6.024435 6.960498 6.254361 7.314673 5.365989 5.893028 3.991476 3.398050 4.262325 3.648216 4.869793 2.025024 2.821270 2.463326 1.442296 0.000000 7.274525 8.007109 7.822613 8.910819 5.875370 7.187040 7.892287 5.812441 5.396672 6.490868 7.466068 6.551259 7.563282 5.539792 5.916704 4.246640 3.495439 5.044288 4.166517 5.646087 2.902212 2.424115 2.816967 2.475545 1.434508 0.000000 7.547294 8.161974 8.258406 9.344058 6.111263 7.782698 8.579237 6.442936 6.225937 7.364635 8.270228 7.532462 8.540982 6.612838 7.024222 5.344579 4.693547 5.502817 5.121521 5.649772 3.611037 1.421799 2.430817 2.826130 2.435991 1.370259 0.000000 6.114199 6.337438 7.220826 8.195449 4.800088 7.309292 8.321369 6.264713 6.776380 8.159917 8.832697 8.820744 9.904190 8.261883 8.980844 6.899258 6.587491 4.962940 6.072684 3.829896 3.823107 2.145834 1.089696 2.165566 3.447311 3.906057 3.422442 0.000000 5.632003 6.102363 6.440746 7.425718 4.384240 6.273664 7.150273 5.194582 5.497210 6.844845 7.592006 7.413820 8.491335 6.810690 7.511277 5.464060 5.157110 4.150015 4.706053 3.944789 2.633263 3.383353 2.156235 1.090475 2.205295 3.452716 3.888088 2.467527 0.000000 7.947468 8.758825 8.348732 9.427185 6.598082 7.557973 8.146620 6.174927 5.502925 6.421380 7.452466 6.251465 7.193941 5.098258 5.294249 3.936324 3.023496 5.609527 4.201507 6.513587 3.509419 3.415366 3.906467 3.461899 2.184301 1.089829 2.137572 4.995207 4.357245 0.000000 8.376916 8.997535 9.055440 10.136627 6.957970 8.535974 9.294474 7.196006 6.883557 7.919770 8.829605 7.978953 8.930840 7.017144 7.322183 5.854663 5.165530 6.321773 5.782305 6.506395 4.530271 2.175907 3.409600 3.916279 3.427468 2.136166 1.090367 4.312064 4.976380 2.465312 0.000000 7.827097 8.144302 8.834994 9.854560 6.453019 8.732144 9.682678 7.555628 7.767623 9.012206 9.761298 9.443834 10.470241 8.728022 9.272592 7.446010 6.972672 6.360473 6.916057 5.578556 5.028778 1.483763 2.499877 3.804401 4.304059 3.755344 2.487309 2.728947 4.645004 4.623998 2.673211 0.000000 7.905704 8.253415 8.845392 9.848323 6.582410 8.703392 9.616654 7.555219 7.725792 8.870714 9.572063 9.283794 10.255242 8.636209 9.170429 7.459378 7.069740 6.445087 6.962546 5.799092 5.354571 2.347629 3.460010 4.639203 4.943241 4.185577 2.882875 3.760715 5.572993 4.895627 2.710208 1.360838 0.000000 7.581434 7.722757 8.724513 9.682389 6.299930 8.835197 9.851137 7.784034 8.233526 9.536856 10.194761 10.128169 11.171766 9.535403 10.177291 8.232508 7.864261 6.495020 7.525802 5.248909 5.482313 2.357150 2.736678 4.154045 5.014931 4.779481 3.650126 2.408038 4.769622 5.747243 3.988661 1.340447 2.157670 0.000000 9.124846 9.442942 10.121905 11.151453 7.736920 9.972151 10.900666 8.754216 8.855973 10.073052 10.880566 10.387207 11.401442 9.550676 9.985175 8.277111 7.667944 7.588213 7.897474 6.864388 6.059594 2.358863 3.417081 4.627279 4.971542 4.255751 2.977566 3.650043 5.427386 4.976799 2.863602 1.338703 2.146233 2.159803 0.000000 7.515824 8.295157 7.826915 8.814484 6.357380 7.097553 7.621935 5.890164 5.358248 6.330858 7.313432 6.294087 7.253644 5.273828 5.581659 4.112222 3.391058 5.450987 4.179223 6.424501 3.438387 4.873474 4.406067 3.158592 2.204356 3.095198 4.336232 5.234976 3.223889 3.159983 5.161153 6.328007 7.058924 7.023129 6.767341 0.000000 4.669078 5.084940 5.541676 6.495344 3.504727 5.527108 6.472458 4.602739 5.170792 6.310869 6.762856 7.107720 8.058558 6.926590 7.763100 5.875827 6.002122 3.536326 4.931149 2.991626 3.647001 3.626761 3.669006 4.196335 4.665848 4.623145 4.131365 3.866891 4.891516 5.376572 4.579456 3.889859 3.467225 3.968006 5.197882 6.749905 0.000000 C17H11CsF3IN2OPd 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 0 671.4198295999998 AuxInfo=1/0/N:12,14,3,10,6,1,16,9,8,5,19,18,20;23,27,24,26,22,25,32,33,34,35,36;37;21/E:;(1,2)(3,4)(8,9,10);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11-1,12-1,13-1;1.3,2.3,3.3,4.3,5.3,6.3;;/rA:37nC3HC3HC3C3HC3C3C3HC3HC3HC3HNNOPdC3C3CCC3C3HHHHCFFFICs2/rB:s1;s1;s3;s1;s3;s6;s6;s8;s9;s10;s10;s12;s12;s14;s14;s16;s5s8;s9s16;s5;s18s19;;s22;s21s23;s21s24;s25;s22s26;s23;s24;s26;s27;s22;s32;s32;s32;s25;s20s21;/rC:-1.8214,3.7006,-2.133;-1.3964,4.3704,-2.8789;-3.1144,3.8225,-1.7057;-3.7569,4.6045,-2.1117;-.9591,2.6654,-1.6157;-3.6227,2.9353,-.7404;-4.6557,3.0094,-.4133;-2.7813,1.9399,-.2718;-3.2572,.9612,.7389;-4.4234,1.1531,1.4877;-5.0138,2.0572,1.3644;-4.8145,.1904,2.405;-5.7213,.332,2.9906;-4.0358,-.9505,2.5691;-4.3083,-1.733,3.2728;-2.8846,-1.0638,1.8042;-2.234,-1.9362,1.8868;-1.5059,1.7884,-.6939;-2.5033,-.1374,.9229;.2402,2.5682,-1.9536;-.6009,-.2383,-.3009;3.0205,-.9101,.11;2.3697,-.7336,-1.0913;1.059,-1.2399,-1.2886;.4307,-1.9791,-.2214;1.1433,-2.1509,1.0117;2.394,-1.615,1.174;2.8641,-.2214,-1.9163;.6974,-1.3335,-2.3131;.6839,-2.7253,1.8159;2.9225,-1.7384,2.1197;4.3844,-.3752,.3447;4.4169,.4205,1.4481;4.8342,.3786,-.6684;5.2957,-1.3296,.5701;-.9307,-3.632,-.7447;1.7015,2.4244,.6529;/R:/0/N:12,14,3,10,6,1,27,26,16,23,22,9,8,24,5,25,32,37,33,34,35,36,19,18,20,21/E:(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,18.2,26.5 0.1210491 0.1049802 0.0671791 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 430 430 430 430 430 MxSgAt= 37 MxSgA2= 37. 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 432 432 432 432 432 MxSgAt= 37 MxSgA2= 37. 1 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2650, EpsInf= 2.2482) Direct CPHF calculation. 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. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 53. 11594 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 12884901888 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= 740000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 108 vectors produced by pass 0 Test12= 3.02D-14 1.00D-09 XBig12= 1.55D-01 1.23D-01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 3.02D-14 1.00D-09 XBig12= 2.70D-02 2.71D-02. 108 vectors produced by pass 2 Test12= 3.02D-14 1.00D-09 XBig12= 3.45D-04 2.31D-03. 108 vectors produced by pass 3 Test12= 3.02D-14 1.00D-09 XBig12= 3.51D-06 1.98D-04. 108 vectors produced by pass 4 Test12= 3.02D-14 1.00D-09 XBig12= 1.84D-08 9.72D-06. 108 vectors produced by pass 5 Test12= 3.02D-14 1.00D-09 XBig12= 6.05D-11 5.72D-07. 88 vectors produced by pass 6 Test12= 3.02D-14 1.00D-09 XBig12= 1.66D-13 4.20D-08. 4 vectors produced by pass 7 Test12= 3.02D-14 1.00D-09 XBig12= 3.73D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 740 with 114 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 438.099 -0.480 470.112 -71.265 -21.711 362.531 2.99151913e+00 2.28573730e+00 2.46279641e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 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 6 1 6 1 6 6 1 6 6 6 1 6 1 6 1 6 1 7 7 8 46 6 6 6 6 6 6 1 1 1 1 6 9 9 9 53 55 -0.000644589 0.001229046 0.000504104 0.000006528 -0.000604251 -0.000209118 -0.000179014 -0.000751179 0.000522818 0.000004899 -0.000025443 -0.000118518 0.002540300 -0.002367524 -0.003358215 0.000596320 0.000395763 -0.000180242 0.000256109 -0.000119381 -0.000138530 0.000634845 -0.000389299 -0.000758624 0.000446069 -0.000780164 -0.000212972 -0.000418309 -0.000979306 0.000563459 0.000431564 -0.000161631 0.000203049 0.001012727 0.000013319 -0.000199059 -0.000108503 -0.000030623 0.000031828 0.000186179 0.000828838 -0.000418054 -0.000033452 -0.000017681 -0.000000937 0.000189332 0.001162248 -0.001623666 0.000165409 0.000284863 -0.000673875 -0.001239199 0.001518457 0.002963786 -0.001068634 -0.000151583 0.001421105 0.000640148 0.002143103 0.004497127 0.000577117 -0.000662133 0.000884130 0.000347940 0.000610814 0.001776340 -0.001560260 0.000540172 -0.002215777 0.001008656 0.001336521 -0.000456449 -0.001045402 0.000064894 -0.001053311 0.000802042 0.001869151 -0.000187705 -0.000357617 -0.000068836 -0.000120373 -0.000003674 -0.001275896 0.000644583 -0.001137077 0.000621196 0.000561862 0.000439255 -0.000124625 -0.000111099 0.000444900 -0.000022440 -0.000307074 -0.000931822 -0.007659059 0.002515902 -0.000177495 0.002285327 0.000308506 0.001413717 0.002439587 -0.002182604 -0.000602486 0.002120560 -0.001384732 0.000212205 0.000401050 0.000443981 -0.002848730 -0.003673855 -0.001931646 0.007659059 0.001414580 (Enter /prod/nvhpc-24.5/gaussian/16a3/g16/l716.exe) Closed 1 1 1 -1296.10639615696 -1296.10639666275 -0.000000505795 -1296.10639666676 -0.000000004013 -1296.10639667340 -0.000000006635 -1296.10639667434 -0.000000000942 -1296.10639667489 -0.000000000546 -1296.10639667477 0.000000000116 -1296.10639667 7 1.185904438341e+03 -7.993866419810e+03 3.014549524599e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 12884901888 LenX= 12884505045 LenY= 12884315379 Requested convergence on RMS density matrix=1.00D-08 within 32 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 /prod/nvhpc-24.5/gaussian/16a3/g16/l716.exe) PT24673S 2025-04-30T12:23:54.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 5 6 8 9 10 12 14 16 18 19 20 21 22 23 24 25 26 27 32 33 34 35 36 37 C C C C C C C C C C N N O Pd C C C C C C C F F F I Cs -0.123583 0.025887 0.514979 -0.109965 0.300913 0.264960 -0.011120 0.046312 0.002727 0.220626 -0.588250 -0.462316 -0.631790 0.119692 -0.053589 -0.004977 -0.002246 -0.510479 0.122185 -0.020770 0.929431 -0.331231 -0.328600 -0.323001 0.048922 0.905284 -0.00000 -24.82595 -24.82051 -24.81663 -19.14407 -14.42554 -14.37876 -10.50028 -10.30601 -10.30103 -10.29224 -10.28805 -10.28005 -10.27367 -10.26296 -10.26169 -10.25976 -10.25528 -10.25499 -10.25122 -10.24968 -10.24484 -10.22796 -10.22179 -3.27130 -2.01787 -2.00328 -1.99657 -1.34697 -1.26338 -1.25634 -0.99990 -0.98987 -0.97180 -0.90701 -0.87106 -0.82236 -0.79366 -0.79234 -0.78885 -0.75772 -0.72414 -0.71664 -0.66139 -0.65782 -0.64666 -0.62965 -0.61476 -0.60757 -0.60132 -0.59754 -0.58916 -0.56642 -0.53663 -0.51070 -0.50879 -0.50772 -0.50369 -0.48980 -0.48788 -0.48492 -0.47940 -0.47382 -0.46642 -0.46340 -0.45784 -0.44552 -0.44152 -0.43945 -0.43374 -0.42625 -0.42440 -0.42372 -0.41471 -0.40233 -0.39910 -0.39023 -0.38449 -0.37859 -0.36073 -0.35433 -0.33523 -0.32923 -0.32556 -0.31892 -0.31016 -0.29075 -0.28456 -0.28064 -0.26484 -0.25171 -0.24543 -0.22895 -0.22243 -0.21780 -0.21288 -0.19582 -0.19160 -0.18516 -0.05162 -0.04303 -0.03122 -0.02783 -0.02326 -0.01742 -0.01550 -0.00204 0.00329 0.01821 0.02241 0.02456 0.02626 0.03492 0.04760 0.05466 0.06265 0.09149 0.11114 0.12640 0.12970 0.13497 0.14846 0.15356 0.15850 0.15978 0.17270 0.17578 0.17916 0.19329 0.19977 0.20272 0.21743 0.22895 0.23648 0.23948 0.24565 0.25503 0.26068 0.26511 0.28760 0.29070 0.29607 0.30379 0.30704 0.32253 0.32954 0.33914 0.35428 0.36649 0.37482 0.38745 0.39809 0.40140 0.41215 0.41981 0.42533 0.44937 0.46922 0.48455 0.49198 0.50131 0.50821 0.51513 0.51961 0.52938 0.54294 0.54807 0.55423 0.56368 0.56675 0.57055 0.58066 0.58397 0.59340 0.60205 0.60548 0.60658 0.61373 0.61899 0.62245 0.62592 0.63127 0.63728 0.64123 0.64250 0.65169 0.66320 0.66708 0.66957 0.68120 0.69268 0.69936 0.70422 0.71223 0.72802 0.73730 0.74902 0.75271 0.76089 0.77340 0.78724 0.79453 0.79873 0.80905 0.81416 0.82283 0.83043 0.84487 0.85659 0.85983 0.86814 0.88329 0.89019 0.89266 0.89656 0.91333 0.93056 0.94171 0.94243 0.95382 0.95813 0.96593 0.97509 0.99318 1.01011 1.01156 1.02121 1.04040 1.04953 1.06026 1.07666 1.09519 1.10003 1.11300 1.11356 1.12583 1.13048 1.14046 1.15912 1.17069 1.17887 1.18361 1.19302 1.19536 1.20354 1.22809 1.23134 1.24471 1.25894 1.28209 1.28957 1.30769 1.31771 1.32550 1.33913 1.34372 1.34767 1.36862 1.38267 1.38869 1.39651 1.40756 1.41160 1.41612 1.43717 1.45034 1.46047 1.46677 1.47132 1.48251 1.48555 1.49718 1.50157 1.50681 1.52001 1.53891 1.56083 1.59141 1.60731 1.61859 1.63511 1.65549 1.67349 1.67617 1.68904 1.71516 1.71989 1.73247 1.74146 1.76095 1.78036 1.79092 1.79387 1.80312 1.81736 1.82564 1.84249 1.85215 1.85454 1.86486 1.88205 1.88384 1.88645 1.88777 1.90640 1.91214 1.94773 1.95833 1.96733 1.98065 1.98919 2.00803 2.02245 2.02399 2.03302 2.04111 2.04415 2.05252 2.06067 2.07963 2.08480 2.09959 2.10238 2.11071 2.11229 2.12664 2.13080 2.14205 2.14726 2.16646 2.18086 2.18477 2.19326 2.19439 2.20520 2.22152 2.23152 2.25818 2.26732 2.28469 2.30109 2.30966 2.32202 2.32765 2.34780 2.35671 2.37459 2.42553 2.43556 2.45358 2.47826 2.49514 2.51743 2.54712 2.55315 2.58706 2.59132 2.59881 2.60183 2.63358 2.64147 2.64593 2.65047 2.65447 2.65880 2.66436 2.67020 2.67729 2.69183 2.69996 2.70817 2.71388 2.72353 2.73050 2.73988 2.75346 2.76210 2.77119 2.80100 2.81646 2.82864 2.85175 2.86956 2.92181 2.93371 2.94024 2.96325 2.99087 2.99552 3.05687 3.07072 3.08141 3.11640 3.13417 3.14323 3.14369 3.21748 3.27257 3.29415 3.32928 3.33652 3.47199 11.05522 23.60208 23.72446 23.83034 44.56519 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 C H C H C C H C C C H C H C H C H N N O Pd C C C C C C H H H H C F F F I Cs -0.266944 0.157026 -0.138723 0.166127 0.535244 -0.260453 0.155378 0.292949 0.267101 -0.194983 0.185241 -0.142792 0.192221 -0.186951 0.191117 0.040902 0.181422 -0.607865 -0.468888 -0.638993 0.102255 -0.105442 -0.153511 -0.217765 -0.501489 -0.060157 -0.203434 0.197964 0.214163 0.178772 0.179100 0.941334 -0.343376 -0.322922 -0.313325 0.048139 0.901557 -0.00000 -4.92579525e-02 2.56889232e+00 3.38415328e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1252 6.5295 8.6017 10.7999 -175.1307 -180.8366 -184.5325 12.1831 -8.0209 9.1202 5.0359 -0.6699 -4.3659 12.1831 -8.0209 9.1202 -57.6874 9.7694 22.3753 58.0868 37.0606 53.2782 21.2785 -45.2877 45.3272 27.9003 -8265.2944 -5245.4073 -1862.2398 504.8133 -184.6463 657.7388 305.8194 95.7140 293.1158 -2107.5111 -1550.9258 -1165.4352 86.1827 137.5550 195.9922 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1296.1063967 7.472E-9 3.601E-6 6.7451456,2.4278445,-9.1729901,5.2580963,-2.1122596,8.7239683 C01 [X(C17H11Cs1F3I1N2O1Pd1)] -1.5750441 2.9142457 2.6609276 0.000007771 -0.000001598 -0.000000168 0.000001061 -0.000001233 -0.000001616 0.000000387 0.000000954 0.000000138 0.000000953 0.000001345 0.000001004 0.000002174 -0.000004971 0.000008737 -0.000000674 0.000001683 0.000000761 -0.000000432 0.000002320 0.000003992 0.000000308 0.000001200 0.000003635 -0.000000670 0.000003619 -0.000000231 0.000000393 0.000005619 0.000003048 0.000000725 0.000005900 0.000001661 0.000000200 0.000004632 0.000004461 0.000000228 0.000006823 0.000005189 -0.000001479 0.000005123 0.000003648 -0.000001109 0.000005699 0.000004463 -0.000002823 0.000002320 0.000004478 -0.000000858 0.000002142 0.000003011 -0.000000042 0.000004700 -0.000005991 0.000002363 0.000000918 0.000002185 -0.000005372 -0.000000476 -0.000012085 -0.000001984 -0.000001560 0.000002398 -0.000002132 -0.000004271 -0.000003635 0.000006484 0.000003209 -0.000004735 -0.000007285 -0.000005667 -0.000001039 -0.000002113 -0.000001852 0.000002155 0.000000920 -0.000000896 -0.000000833 -0.000001827 -0.000003575 -0.000002393 0.000000683 -0.000004903 -0.000004895 -0.000002670 -0.000004163 -0.000002090 -0.000002111 -0.000000205 0.000000398 0.000001749 -0.000002106 -0.000001726 0.000005474 -0.000001785 -0.000004474 0.000001572 -0.000005740 -0.000003165 0.000002544 -0.000005155 -0.000004951 0.000000458 -0.000008728 -0.000003923 -0.000005117 -0.000000162 -0.000000066 0.000002251 0.000000838 0.000002654 671.4198295999998 AuxInfo=1/0/N:12,14,3,10,6,1,16,9,8,5,19,18,20;23,27,24,26,22,25,32,33,34,35,36;37;21/E:;(1,2)(3,4)(8,9,10);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11-1,12-1,13-1;1.3,2.3,3.3,4.3,5.3,6.3;;/rA:37nC3HC3HC3C3HC3C3C3HC3HC3HC3HNNOPdC3C3CCC3C3HHHHCFFFICs2/rB:s1;s1;s3;s1;s3;s6;s6;s8;s9;s10;s10;s12;s12;s14;s14;s16;s5s8;s9s16;s5;s18s19;;s22;s21s23;s21s24;s25;s22s26;s23;s24;s26;s27;s22;s32;s32;s32;s25;s20s21;/rC:-1.3728,2.8401,-2.951;-.69,3.4573,-3.5328;-2.7273,2.896,-3.129;-3.1575,3.5696,-3.8709;-.7839,1.9472,-1.9821;-3.5725,2.0806,-2.3559;-4.6478,2.1009,-2.5077;-2.9829,1.22,-1.4448;-3.8155,.3219,-.6047;-5.1955,.4939,-.4507;-5.7037,1.3241,-.9339;-5.9121,-.3915,.3393;-6.9862,-.2649,.4631;-5.2439,-1.4353,.9708;-5.7674,-2.1557,1.5945;-3.8731,-1.5326,.7853;-3.294,-2.3308,1.253;-1.6457,1.1337,-1.2654;-3.1797,-.6801,.0285;.4468,1.9174,-1.7668;-.9342,-.7508,-.2539;2.1802,-1.0566,1.7314;2.1022,-1.0714,.3561;1.0191,-1.7081,-.3031;.0171,-2.3761,.4906;.1372,-2.3477,1.9198;1.1802,-1.6909,2.5184;2.8864,-.613,-.2457;1.1347,-1.9457,-1.3611;-.6046,-2.8671,2.5262;1.2558,-1.6624,3.6057;3.2945,-.3829,2.4427;2.8261,.5301,3.3365;4.1116,.2901,1.6203;4.0502,-1.2239,3.1594;-.9364,-4.1885,-.325;.6532,2.1906,1.2052;/R:/0/N:12,14,3,10,6,1,27,26,16,23,22,9,8,24,5,25,32,37,33,34,35,36,19,18,20,21/E:(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,18.2,26.5 Gaussian 16 GINC-AMD31 ALLEDOS opt freq ES64L-G16RevA.03 105 C1[X(C17H11CsF3IN2OPd)] RM06 GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06/GenECP 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 0 671.4198295999998 AuxInfo=1/0/N:12,14,3,10,6,1,16,9,8,5,19,18,20;23,27,24,26,22,25,32,33,34,35,36;37;21/E:;(1,2)(3,4)(8,9,10);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11-1,12-1,13-1;1.3,2.3,3.3,4.3,5.3,6.3;;/rA:37nC3HC3HC3C3HC3C3C3HC3HC3HC3HNNOPdC3C3CCC3C3HHHHCFFFICs2/rB:s1;s1;s3;s1;s3;s6;s6;s8;s9;s10;s10;s12;s12;s14;s14;s16;s5s8;s9s16;s5;s18s19;;s22;s21s23;s21s24;s25;s22s26;s23;s24;s26;s27;s22;s32;s32;s32;s25;s20s21;/rC:-1.3728,2.8401,-2.951;-.69,3.4573,-3.5328;-2.7273,2.896,-3.129;-3.1575,3.5696,-3.8709;-.7839,1.9472,-1.9821;-3.5725,2.0806,-2.3559;-4.6478,2.1009,-2.5077;-2.9829,1.22,-1.4448;-3.8155,.3219,-.6047;-5.1955,.4939,-.4507;-5.7037,1.3241,-.9339;-5.9121,-.3915,.3393;-6.9862,-.2649,.4631;-5.2439,-1.4353,.9708;-5.7674,-2.1557,1.5945;-3.8731,-1.5326,.7853;-3.294,-2.3308,1.253;-1.6457,1.1337,-1.2654;-3.1797,-.6801,.0285;.4468,1.9174,-1.7668;-.9342,-.7508,-.2539;2.1802,-1.0566,1.7314;2.1022,-1.0714,.3561;1.0191,-1.7081,-.3031;.0171,-2.3761,.4906;.1372,-2.3477,1.9198;1.1802,-1.6909,2.5184;2.8864,-.613,-.2457;1.1347,-1.9457,-1.3611;-.6046,-2.8671,2.5262;1.2558,-1.6624,3.6057;3.2945,-.3829,2.4427;2.8261,.5301,3.3365;4.1116,.2901,1.6203;4.0502,-1.2239,3.1594;-.9364,-4.1885,-.325;.6532,2.1906,1.2052;/R:/0/N:12,14,3,10,6,1,27,26,16,23,22,9,8,24,5,25,32,37,33,34,35,36,19,18,20,21/E:(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,18.2,26.5 opt freq 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 12 1 12 1 12 12 1 12 12 12 1 12 1 12 1 12 1 14 14 16 106 12 12 12 12 12 12 1 1 1 1 12 19 19 19 127 133 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 15.9949146 105.9032000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 126.9004000 132.9054290 0 1 0 1 0 0 1 0 0 0 1 0 1 0 1 0 1 2 2 0 0 0 0 0 0 0 0 1 1 1 1 0 1 1 1 5 0 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 4.5500000 4.5500000 5.6000000 237.3600000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 5830.0000000 0.0000000 (Enter /prod/nvhpc-24.5/gaussian/16a3/g16/l101.exe) Structure from the checkpoint file: "/scratch/uabbnc/alledos/214555/Gau-3353.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 1 1 1 3 3 5 5 5 6 6 8 8 9 9 10 10 12 12 14 14 16 16 18 19 20 21 21 22 22 22 23 23 23 24 24 25 25 26 26 27 32 32 32 2 3 5 4 6 18 20 37 7 8 9 18 10 19 11 12 13 14 15 16 17 19 21 21 37 24 25 23 27 32 24 28 37 25 29 26 36 27 30 31 33 34 35 1.0889 1.3673 1.4432 1.0905 1.4061 1.385 1.2498 3.5047 1.0861 1.385 1.4852 1.3519 1.3991 1.345 1.0868 1.3862 1.0886 1.391 1.0871 1.3867 1.0914 1.3343 2.2541 2.2643 2.9916 2.1758 2.025 1.3775 1.4218 1.4838 1.4189 1.0897 3.669 1.4423 1.0905 1.4345 2.2044 1.3703 1.0898 1.0904 1.3608 1.3404 1.3387 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 4 1 1 1 18 18 3 3 7 6 6 9 8 8 10 9 9 11 10 10 13 12 12 15 14 14 17 5 5 8 9 9 16 18 18 19 19 23 23 27 22 22 22 24 24 28 21 21 23 23 25 21 21 24 24 26 25 25 27 22 22 26 22 22 22 33 33 34 5 20 1 1 1 3 3 3 5 5 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 12 12 12 14 14 14 16 16 16 18 18 18 19 19 19 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 25 25 25 25 25 26 26 26 27 27 27 32 32 32 32 32 32 37 37 3 5 5 4 6 6 18 20 37 20 37 7 8 8 9 18 18 10 19 19 11 12 12 13 14 14 15 16 16 17 19 19 8 21 21 16 21 21 19 24 24 25 27 32 32 24 28 37 28 37 37 23 29 25 29 29 26 36 26 36 36 27 30 30 26 31 31 33 34 35 34 35 35 23 23 121.9003 116.9693 121.1294 120.3118 120.0106 119.6774 117.1869 122.1588 137.2988 120.6374 79.9408 120.4947 117.7855 121.6638 120.6104 123.2295 116.1593 122.7425 116.8548 120.3999 120.4147 119.61 119.9691 120.0435 119.3209 120.6354 121.7587 117.8224 120.4186 121.2268 123.0107 115.7606 120.6179 121.7958 115.1589 119.8201 115.6831 124.4811 73.5493 129.87 155.0728 116.4293 120.5278 121.7355 117.7364 120.7917 120.4076 77.3957 118.7852 101.8295 92.1774 118.5118 102.2996 118.8444 117.8787 120.4465 112.9381 108.7017 118.7496 118.5328 114.9048 120.5566 119.2047 120.2335 120.4933 119.4441 120.0578 111.163 113.0555 113.2874 106.0206 105.3144 107.4433 83.67 73.5101 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A76 A77 18 18 21 21 25 25 19 19 -1 -2 189.9786 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.8637 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 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2 2 5 5 2 2 2 3 3 3 1 1 4 4 1 1 20 20 37 37 1 18 3 3 7 7 6 6 18 18 6 6 9 9 8 8 19 19 8 8 10 10 9 9 11 11 10 10 13 13 12 12 15 15 14 14 17 17 5 5 8 8 5 5 8 8 9 9 9 16 16 16 18 18 19 19 19 19 27 27 27 32 32 32 23 23 32 32 23 23 23 27 27 27 22 22 22 28 28 28 37 37 37 22 22 24 24 28 28 23 23 29 29 21 21 24 24 36 36 25 25 30 30 1 1 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 26 26 26 26 3 3 3 3 5 5 5 5 5 5 6 6 6 6 18 18 18 18 18 18 37 37 8 8 8 8 9 9 9 9 18 18 18 18 10 10 10 10 19 19 19 19 12 12 12 12 14 14 14 14 16 16 16 16 19 19 19 19 21 21 21 21 25 25 25 25 21 21 21 21 21 21 24 24 24 24 25 25 23 23 23 23 23 23 27 27 27 27 32 32 32 32 32 32 24 24 24 24 24 24 24 24 24 37 37 37 37 37 37 25 25 25 25 26 26 26 26 26 26 27 27 27 27 4 6 4 6 18 20 37 18 20 37 7 8 7 8 8 21 8 21 8 21 23 23 9 18 9 18 10 19 10 19 5 21 5 21 11 12 11 12 16 21 16 21 13 14 13 14 15 16 15 16 17 19 17 19 9 21 9 21 19 24 19 24 26 36 26 36 18 24 25 18 24 25 23 29 23 29 26 36 24 28 37 24 28 37 26 31 26 31 33 34 35 33 34 35 21 25 29 21 25 29 21 25 29 5 20 5 20 5 20 26 36 26 36 27 30 27 30 27 30 22 31 22 31 0.1331 179.9904 -179.4821 0.3752 -178.285 3.2025 76.2255 1.3485 -177.1641 -104.1411 -178.4893 -1.1668 1.369 178.6914 -2.2962 159.1654 176.2403 -22.2981 136.1175 -62.4209 -160.8881 79.6398 -179.4392 0.2146 -2.1499 177.5039 -14.9953 165.6115 165.3273 -14.0659 1.5802 -161.0493 -178.7517 18.6188 -1.5446 179.3644 177.8277 -1.2632 -179.1512 2.2262 1.4405 -177.1821 -179.9338 0.2455 0.9711 -178.8496 -179.639 0.5522 0.5413 -179.2674 -179.8771 -0.3932 0.3115 179.7954 -0.6148 177.8792 178.8951 -2.6108 -175.3691 -5.1854 -12.9644 157.2193 108.6757 -118.6376 -90.237 42.4496 5.3592 -156.5534 -172.5044 -173.191 24.8964 8.9453 69.9067 -61.6283 -132.9208 95.5442 -74.8665 53.8905 0.5525 -177.9969 96.9417 -179.2415 2.2092 -82.8522 1.2208 -179.5772 -178.9772 0.2247 124.8806 5.7761 -116.7626 -54.9188 -174.0233 63.438 72.9869 -1.7927 -162.8454 -108.4406 176.7797 15.7271 -9.2705 -84.0502 114.8972 -159.3806 -177.3035 -40.0986 -58.0215 79.9209 61.998 1.3167 -146.3554 161.8703 14.1983 -85.3201 95.5065 0.4014 -178.772 149.2044 -29.9689 -1.6761 179.1269 177.4887 -1.7083 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00117 0.00175 0.00233 0.00289 0.00454 0.00536 0.00675 0.00872 0.00934 0.00985 0.01118 0.01200 0.01291 0.01363 0.01420 0.01480 0.01537 0.01656 0.01669 0.01808 0.01859 0.02072 0.02119 0.02174 0.02250 0.02315 0.02361 0.02398 0.02413 0.02666 0.02755 0.02924 0.03289 0.03528 0.04096 0.04282 0.04747 0.05948 0.06384 0.06887 0.07951 0.08649 0.09652 0.09913 0.10205 0.10392 0.10510 0.11086 0.11528 0.11756 0.11795 0.12236 0.12391 0.12842 0.13012 0.13374 0.13794 0.14075 0.15383 0.16576 0.17321 0.17632 0.19028 0.19239 0.19606 0.20609 0.21684 0.24338 0.25778 0.26896 0.27047 0.28546 0.29518 0.30421 0.31622 0.31912 0.34881 0.35097 0.35186 0.35476 0.35558 0.35678 0.35846 0.35860 0.36015 0.36099 0.36279 0.36305 0.36374 0.37198 0.38987 0.39541 0.42169 0.43386 0.43878 0.44561 0.48084 0.49016 0.49801 0.50229 0.52094 0.53320 0.55349 0.55427 0.69273 Angle between quadratic step and forces= 76.72 degrees. 1 2 0.00040310 0.00000011 0.00000006 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 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 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.05765 2.58373 2.72727 2.06075 2.65712 2.61720 2.36171 6.62297 2.05248 2.61732 2.80660 2.55480 2.64392 2.54178 2.05367 2.61951 2.05720 2.62865 2.05440 2.62055 2.06250 2.52143 4.25965 4.27890 5.65335 4.11166 3.82674 2.60317 2.68681 2.80391 2.68129 2.05923 6.93342 2.72555 2.06070 2.71083 4.16563 2.58941 2.05948 2.06049 2.57161 2.53308 2.52978 2.12756 2.04150 2.11411 2.09984 2.09458 2.08877 2.04530 2.13207 2.39632 2.10552 1.39523 2.10303 2.05574 2.12343 2.10505 2.15076 2.02736 2.14226 2.03950 2.10138 2.10163 2.08759 2.09386 2.09515 2.08254 2.10548 2.12509 2.05639 2.10170 2.11581 2.14694 2.02040 2.10518 2.12574 2.00990 2.09126 2.01905 2.17260 1.28368 2.26666 2.70653 2.03208 2.10361 2.12469 2.05489 2.10821 2.10151 1.35081 2.07319 1.77726 1.60880 2.06842 1.78546 2.07423 2.05737 2.10219 1.97114 1.89720 2.07257 2.06879 2.00547 2.10411 2.08051 2.09847 2.10300 2.08469 2.09540 1.94016 1.97319 1.97724 1.85041 1.83808 1.87524 1.46032 1.28299 3.31575 3.10431 0.00232 3.14143 -3.13255 0.00655 -3.11166 0.05589 1.33039 0.02354 -3.09210 -1.81760 -3.11523 -0.02037 0.02389 3.11875 -0.04008 2.77796 3.07597 -0.38918 2.37570 -1.08945 -2.80803 1.38998 -3.13181 0.00375 -0.03752 3.09803 -0.26172 2.89047 2.88551 -0.24550 0.02758 -2.81084 -3.11981 0.32496 -0.02696 3.13050 3.10368 -0.02205 -3.12678 0.03885 0.02514 -3.09241 -3.14044 0.00429 0.01695 -3.12151 -3.13529 0.00964 0.00945 -3.12881 -3.13945 -0.00686 0.00544 3.13802 -0.01073 3.10458 3.12231 -0.04557 -3.06077 -0.09050 -0.22627 2.74399 1.89675 -2.07062 -1.57493 0.74089 0.09354 -2.73237 -3.01077 -3.02275 0.43452 0.15613 1.22010 -1.07562 -2.31990 1.66756 -1.30667 0.94057 0.00964 -3.10663 1.69195 -3.12835 0.03856 -1.44604 0.02131 -3.13421 -3.12374 0.00392 2.17958 0.10081 -2.03789 -0.95851 -3.03728 1.10720 1.27386 -0.03129 -2.84219 -1.89265 3.08539 0.27449 -0.16180 -1.46695 2.00533 -2.78172 -3.09453 -0.69985 -1.01267 1.39488 1.08207 0.02298 -2.55438 2.82517 0.24781 -1.48912 1.66690 0.00701 -3.12016 2.60411 -0.52306 -0.02925 3.12635 3.09776 -0.02981 0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00012 0.00009 0.00006 0.00003 0.00011 0.00008 0.00002 0.00000 0.00005 0.00003 2.05765 2.58373 2.72727 2.06075 2.65713 2.61719 2.36170 6.62324 2.05248 2.61732 2.80660 2.55480 2.64392 2.54179 2.05367 2.61951 2.05720 2.62866 2.05440 2.62055 2.06251 2.52144 4.25966 4.27887 5.65367 4.11151 3.82678 2.60317 2.68682 2.80391 2.68132 2.05923 6.93400 2.72555 2.06070 2.71082 4.16561 2.58941 2.05948 2.06049 2.57161 2.53308 2.52979 2.12756 2.04150 2.11410 2.09984 2.09458 2.08876 2.04530 2.13205 2.39658 2.10555 1.39507 2.10304 2.05574 2.12343 2.10505 2.15076 2.02736 2.14224 2.03951 2.10138 2.10163 2.08759 2.09386 2.09515 2.08255 2.10548 2.12509 2.05639 2.10170 2.11582 2.14694 2.02040 2.10519 2.12573 2.00983 2.09125 2.01901 2.17265 1.28368 2.26649 2.70665 2.03220 2.10363 2.12469 2.05487 2.10819 2.10153 1.35073 2.07320 1.77725 1.60891 2.06832 1.78552 2.07423 2.05736 2.10219 1.97120 1.89717 2.07259 2.06879 2.00547 2.10410 2.08052 2.09848 2.10301 2.08469 2.09540 1.94014 1.97320 1.97723 1.85042 1.83810 1.87525 1.46003 1.28271 3.31588 3.10415 0.00232 3.14143 -3.13256 0.00655 -3.11163 0.05588 1.33048 0.02357 -3.09211 -1.81751 -3.11526 -0.02038 0.02387 3.11874 -0.04014 2.77762 3.07596 -0.38947 2.37585 -1.08957 -2.80786 1.39023 -3.13182 0.00374 -0.03753 3.09803 -0.26168 2.89053 2.88553 -0.24544 0.02763 -2.81054 -3.11975 0.32527 -0.02689 3.13056 3.10372 -0.02202 -3.12684 0.03846 0.02511 -3.09278 -3.14044 0.00429 0.01693 -3.12153 -3.13531 0.00961 0.00944 -3.12883 -3.13943 -0.00684 0.00545 3.13803 -0.01072 3.10495 3.12232 -0.04520 -3.06089 -0.09073 -0.22664 2.74352 1.89661 -2.07066 -1.57541 0.74050 0.09395 -2.73163 -3.01021 -3.02269 0.43491 0.15634 1.22019 -1.07549 -2.32018 1.66732 -1.30674 0.94052 0.00965 -3.10661 1.69190 -3.12835 0.03858 -1.44610 0.02125 -3.13425 -3.12380 0.00389 2.17983 0.10106 -2.03765 -0.95827 -3.03703 1.10744 1.27397 -0.03121 -2.84210 -1.89255 3.08545 0.27456 -0.16158 -1.46676 2.00553 -2.78207 -3.09489 -0.70024 -1.01306 1.39453 1.08171 0.02286 -2.55455 2.82504 0.24763 -1.48900 1.66699 0.00707 -3.12012 2.60422 -0.52297 -0.02923 3.12635 3.09782 -0.02978 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.001859 0.000403 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.507384e-09 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Mesitylene 2.265000 2.248200 0.000000 1.088862 0.000000 1.367252 2.151380 0.000000 2.136258 2.493095 1.090502 0.000000 1.443209 2.166523 2.447946 3.440042 0.000000 2.401988 3.404263 1.406086 2.164402 2.816687 0.000000 3.386492 4.307504 2.169497 2.497304 3.902470 1.086126 0.000000 2.736001 3.823932 2.389779 3.381878 2.377630 1.385026 2.162706 0.000000 4.220629 5.307894 3.766041 4.652856 3.705400 2.493780 2.734710 1.485188 0.000000 5.135083 6.211305 4.363017 5.031030 4.890750 2.963365 2.667105 2.531999 1.399102 0.000000 5.012380 6.036734 4.018585 4.489063 5.068711 2.671436 2.048217 2.770341 2.162874 1.086755 0.000000 6.471045 7.554892 5.742846 6.403420 6.095652 4.341545 3.989409 3.789485 2.407385 1.386186 2.146528 0.000000 7.266899 8.334531 6.405770 6.938757 7.024357 5.010174 4.459904 4.676734 3.396720 2.148865 2.474133 1.088621 0.000000 6.974642 8.059688 6.473273 7.269459 6.328764 5.120801 4.995990 4.242452 2.758667 2.396865 3.384344 1.391024 2.159475 0.000000 8.058025 9.141906 7.554722 8.334314 7.379783 6.194281 6.016561 5.327857 3.845036 3.395574 4.301778 2.169961 2.518009 1.087139 0.000000 6.271507 7.326457 6.020606 6.944407 5.413935 4.797147 4.964429 3.652758 2.318271 2.717159 3.803606 2.378786 3.376750 1.386736 2.152097 0.000000 6.935637 7.949028 6.844229 7.815890 5.921834 5.706337 5.967815 4.470271 3.280197 3.807487 4.893608 3.383813 4.303979 2.164154 2.503006 1.091430 0.000000 2.414011 3.384287 2.783648 3.873996 1.384963 2.407956 3.389827 1.351941 2.409140 3.697853 4.076008 4.806624 5.784924 4.954596 5.998978 4.034339 4.589368 0.000000 4.953180 5.999944 4.792015 5.767653 4.084738 3.668927 4.039915 2.412415 1.345050 2.381431 3.363579 2.765137 3.853701 2.391530 3.365416 1.334283 2.058485 2.705039 0.000000 2.358991 2.604320 3.590032 4.488704 1.249766 4.065523 5.151438 3.514682 4.697239 5.966072 6.234985 7.085375 8.061343 7.149817 8.155057 6.089107 6.415629 2.290013 4.808493 0.000000 4.512409 5.340374 4.978106 6.057440 3.207631 4.404119 5.196381 3.082182 3.094521 4.443721 5.245598 5.026000 6.113709 4.532348 5.361920 3.213745 3.214931 2.254107 2.264294 3.363871 0.000000 7.052187 7.505026 7.958057 9.015501 5.621300 7.722786 8.634829 6.475254 6.580775 7.846408 8.656086 8.238076 9.287563 7.472570 8.024441 6.145240 5.640868 5.330661 5.636500 4.907824 3.705966 0.000000 6.189762 6.590142 7.156203 8.189756 4.786359 7.035100 7.989169 5.861096 6.155027 7.507150 8.266517 8.043124 9.124779 7.380767 8.039918 6.008411 5.613342 4.640997 5.306501 4.022470 3.113610 1.377538 0.000000 5.780910 6.327232 6.574151 7.617598 4.408095 6.296905 7.175058 5.088552 5.252192 6.594795 7.401918 7.084318 8.170371 6.397065 7.061010 5.014856 4.627320 4.012865 4.335493 3.951497 2.175794 2.431455 1.418878 0.000000 6.402004 7.121587 6.959112 8.028261 5.044521 6.391419 7.126981 5.067351 4.813315 6.024435 6.960498 6.254361 7.314673 5.365989 5.893028 3.991476 3.398050 4.262325 3.648216 4.869793 2.025024 2.821270 2.463326 1.442296 0.000000 7.274525 8.007109 7.822613 8.910819 5.875370 7.187040 7.892287 5.812441 5.396672 6.490868 7.466068 6.551259 7.563282 5.539792 5.916704 4.246640 3.495439 5.044288 4.166517 5.646087 2.902212 2.424115 2.816967 2.475545 1.434508 0.000000 7.547294 8.161974 8.258406 9.344058 6.111263 7.782698 8.579237 6.442936 6.225937 7.364635 8.270228 7.532462 8.540982 6.612838 7.024222 5.344579 4.693547 5.502817 5.121521 5.649772 3.611037 1.421799 2.430817 2.826130 2.435991 1.370259 0.000000 6.114199 6.337438 7.220826 8.195449 4.800088 7.309292 8.321369 6.264713 6.776380 8.159917 8.832697 8.820744 9.904190 8.261883 8.980844 6.899258 6.587491 4.962940 6.072684 3.829896 3.823107 2.145834 1.089696 2.165566 3.447311 3.906057 3.422442 0.000000 5.632003 6.102363 6.440746 7.425718 4.384240 6.273664 7.150273 5.194582 5.497210 6.844845 7.592006 7.413820 8.491335 6.810690 7.511277 5.464060 5.157110 4.150015 4.706053 3.944789 2.633263 3.383353 2.156235 1.090475 2.205295 3.452716 3.888088 2.467527 0.000000 7.947468 8.758825 8.348732 9.427185 6.598082 7.557973 8.146620 6.174927 5.502925 6.421380 7.452466 6.251465 7.193941 5.098258 5.294249 3.936324 3.023496 5.609527 4.201507 6.513587 3.509419 3.415366 3.906467 3.461899 2.184301 1.089829 2.137572 4.995207 4.357245 0.000000 8.376916 8.997535 9.055440 10.136627 6.957970 8.535974 9.294474 7.196006 6.883557 7.919770 8.829605 7.978953 8.930840 7.017144 7.322183 5.854663 5.165530 6.321773 5.782305 6.506395 4.530271 2.175907 3.409600 3.916279 3.427468 2.136166 1.090367 4.312064 4.976380 2.465312 0.000000 7.827097 8.144302 8.834994 9.854560 6.453019 8.732144 9.682678 7.555628 7.767623 9.012206 9.761298 9.443834 10.470241 8.728022 9.272592 7.446010 6.972672 6.360473 6.916057 5.578556 5.028778 1.483763 2.499877 3.804401 4.304059 3.755344 2.487309 2.728947 4.645004 4.623998 2.673211 0.000000 7.905704 8.253415 8.845392 9.848323 6.582410 8.703392 9.616654 7.555219 7.725792 8.870714 9.572063 9.283794 10.255242 8.636209 9.170429 7.459378 7.069740 6.445087 6.962546 5.799092 5.354571 2.347629 3.460010 4.639203 4.943241 4.185577 2.882875 3.760715 5.572993 4.895627 2.710208 1.360838 0.000000 7.581434 7.722757 8.724513 9.682389 6.299930 8.835197 9.851137 7.784034 8.233526 9.536856 10.194761 10.128169 11.171766 9.535403 10.177291 8.232508 7.864261 6.495020 7.525802 5.248909 5.482313 2.357150 2.736678 4.154045 5.014931 4.779481 3.650126 2.408038 4.769622 5.747243 3.988661 1.340447 2.157670 0.000000 9.124846 9.442942 10.121905 11.151453 7.736920 9.972151 10.900666 8.754216 8.855973 10.073052 10.880566 10.387207 11.401442 9.550676 9.985175 8.277111 7.667944 7.588213 7.897474 6.864388 6.059594 2.358863 3.417081 4.627279 4.971542 4.255751 2.977566 3.650043 5.427386 4.976799 2.863602 1.338703 2.146233 2.159803 0.000000 7.515824 8.295157 7.826915 8.814484 6.357380 7.097553 7.621935 5.890164 5.358248 6.330858 7.313432 6.294087 7.253644 5.273828 5.581659 4.112222 3.391058 5.450987 4.179223 6.424501 3.438387 4.873474 4.406067 3.158592 2.204356 3.095198 4.336232 5.234976 3.223889 3.159983 5.161153 6.328007 7.058924 7.023129 6.767341 0.000000 4.669078 5.084940 5.541676 6.495344 3.504727 5.527108 6.472458 4.602739 5.170792 6.310869 6.762856 7.107720 8.058558 6.926590 7.763100 5.875827 6.002122 3.536326 4.931149 2.991626 3.647001 3.626761 3.669006 4.196335 4.665848 4.623145 4.131365 3.866891 4.891516 5.376572 4.579456 3.889859 3.467225 3.968006 5.197882 6.749905 0.000000 C17H11CsF3IN2OPd 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 0 671.4198295999998 AuxInfo=1/0/N:12,14,3,10,6,1,16,9,8,5,19,18,20;23,27,24,26,22,25,32,33,34,35,36;37;21/E:;(1,2)(3,4)(8,9,10);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11-1,12-1,13-1;1.3,2.3,3.3,4.3,5.3,6.3;;/rA:37nC3HC3HC3C3HC3C3C3HC3HC3HC3HNNOPdC3C3CCC3C3HHHHCFFFICs2/rB:s1;s1;s3;s1;s3;s6;s6;s8;s9;s10;s10;s12;s12;s14;s14;s16;s5s8;s9s16;s5;s18s19;;s22;s21s23;s21s24;s25;s22s26;s23;s24;s26;s27;s22;s32;s32;s32;s25;s20s21;/rC:-1.8214,3.7006,-2.133;-1.3964,4.3704,-2.8789;-3.1144,3.8225,-1.7057;-3.7569,4.6045,-2.1117;-.9591,2.6654,-1.6157;-3.6227,2.9353,-.7404;-4.6557,3.0094,-.4133;-2.7813,1.9399,-.2718;-3.2572,.9612,.7389;-4.4234,1.1531,1.4877;-5.0138,2.0572,1.3644;-4.8145,.1904,2.405;-5.7213,.332,2.9906;-4.0358,-.9505,2.5691;-4.3083,-1.733,3.2728;-2.8846,-1.0638,1.8042;-2.234,-1.9362,1.8868;-1.5059,1.7884,-.6939;-2.5033,-.1374,.9229;.2402,2.5682,-1.9536;-.6009,-.2383,-.3009;3.0205,-.9101,.11;2.3697,-.7336,-1.0913;1.059,-1.2399,-1.2886;.4307,-1.9791,-.2214;1.1433,-2.1509,1.0117;2.394,-1.615,1.174;2.8641,-.2214,-1.9163;.6974,-1.3335,-2.3131;.6839,-2.7253,1.8159;2.9225,-1.7384,2.1197;4.3844,-.3752,.3447;4.4169,.4205,1.4481;4.8342,.3786,-.6684;5.2957,-1.3296,.5701;-.9307,-3.632,-.7447;1.7015,2.4244,.6529;/R:/0/N:12,14,3,10,6,1,27,26,16,23,22,9,8,24,5,25,32,37,33,34,35,36,19,18,20,21/E:(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,18.2,26.5 0.1210491 0.1049802 0.0671791 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 433 433 433 433 433 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1296.10639667478 -1296.10639667 1 1.185904432215e+03 -7.993866422925e+03 3.014549533840e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 12884901888 LenX= 12884505045 LenY= 12884315379 Requested convergence on RMS density matrix=1.00D-08 within 32 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= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2650, EpsInf= 2.2482) 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. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 53. 11594 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 12884901888 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= 740000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.02D-14 1.00D-09 XBig12= 4.22D+02 6.95D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.02D-14 1.00D-09 XBig12= 8.97D+01 1.50D+00. 111 vectors produced by pass 2 Test12= 3.02D-14 1.00D-09 XBig12= 1.72D+00 1.69D-01. 111 vectors produced by pass 3 Test12= 3.02D-14 1.00D-09 XBig12= 1.78D-02 1.39D-02. 111 vectors produced by pass 4 Test12= 3.02D-14 1.00D-09 XBig12= 9.84D-05 8.86D-04. 111 vectors produced by pass 5 Test12= 3.02D-14 1.00D-09 XBig12= 3.76D-07 5.35D-05. 84 vectors produced by pass 6 Test12= 3.02D-14 1.00D-09 XBig12= 1.21D-09 3.29D-06. 3 vectors produced by pass 7 Test12= 3.02D-14 1.00D-09 XBig12= 2.64D-12 1.04D-07. 3 vectors produced by pass 8 Test12= 3.02D-14 1.00D-09 XBig12= 5.33D-15 5.37D-09. 2 vectors produced by pass 9 Test12= 3.02D-14 1.00D-09 XBig12= 3.43D-16 1.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 758 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 327.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 386.776 -15.973 343.953 -32.666 -68.008 252.118 492.975 -13.636 429.169 -37.662 -87.127 346.526 (Enter /prod/nvhpc-24.5/gaussian/16a3/g16/l716.exe) PT6234S 2025-04-30T12:27:30.000 -24.82595 -24.82051 -24.81663 -19.14407 -14.42554 -14.37876 -10.50028 -10.30601 -10.30103 -10.29224 -10.28805 -10.28005 -10.27367 -10.26296 -10.26169 -10.25976 -10.25528 -10.25499 -10.25122 -10.24968 -10.24484 -10.22796 -10.22179 -3.27130 -2.01787 -2.00328 -1.99657 -1.34697 -1.26338 -1.25634 -0.99990 -0.98987 -0.97180 -0.90701 -0.87106 -0.82236 -0.79366 -0.79234 -0.78885 -0.75772 -0.72414 -0.71664 -0.66139 -0.65782 -0.64666 -0.62965 -0.61476 -0.60757 -0.60132 -0.59754 -0.58916 -0.56642 -0.53663 -0.51070 -0.50879 -0.50772 -0.50369 -0.48980 -0.48788 -0.48492 -0.47940 -0.47382 -0.46642 -0.46340 -0.45784 -0.44552 -0.44152 -0.43945 -0.43374 -0.42625 -0.42440 -0.42372 -0.41471 -0.40233 -0.39910 -0.39023 -0.38449 -0.37859 -0.36073 -0.35433 -0.33523 -0.32923 -0.32556 -0.31892 -0.31016 -0.29075 -0.28456 -0.28064 -0.26484 -0.25171 -0.24543 -0.22895 -0.22243 -0.21780 -0.21288 -0.19582 -0.19160 -0.18516 -0.05162 -0.04303 -0.03122 -0.02783 -0.02326 -0.01742 -0.01550 -0.00204 0.00329 0.01821 0.02241 0.02456 0.02626 0.03492 0.04760 0.05466 0.06265 0.09149 0.11114 0.12640 0.12970 0.13497 0.14846 0.15356 0.15850 0.15978 0.17270 0.17578 0.17916 0.19329 0.19977 0.20272 0.21744 0.22895 0.23648 0.23948 0.24565 0.25503 0.26068 0.26511 0.28760 0.29070 0.29607 0.30379 0.30704 0.32253 0.32954 0.33914 0.35428 0.36649 0.37482 0.38745 0.39809 0.40140 0.41215 0.41981 0.42533 0.44937 0.46922 0.48455 0.49198 0.50131 0.50821 0.51513 0.51961 0.52938 0.54294 0.54807 0.55423 0.56368 0.56675 0.57055 0.58066 0.58397 0.59340 0.60205 0.60548 0.60658 0.61373 0.61899 0.62245 0.62592 0.63127 0.63728 0.64123 0.64250 0.65169 0.66320 0.66708 0.66957 0.68120 0.69268 0.69936 0.70422 0.71223 0.72802 0.73730 0.74902 0.75271 0.76089 0.77340 0.78724 0.79453 0.79873 0.80905 0.81416 0.82283 0.83043 0.84487 0.85659 0.85983 0.86814 0.88329 0.89019 0.89266 0.89656 0.91333 0.93056 0.94171 0.94243 0.95382 0.95813 0.96593 0.97509 0.99318 1.01011 1.01156 1.02121 1.04040 1.04953 1.06026 1.07666 1.09519 1.10003 1.11300 1.11356 1.12583 1.13048 1.14046 1.15912 1.17069 1.17887 1.18361 1.19302 1.19536 1.20354 1.22809 1.23134 1.24471 1.25894 1.28209 1.28957 1.30769 1.31771 1.32550 1.33913 1.34372 1.34767 1.36862 1.38267 1.38869 1.39651 1.40756 1.41160 1.41612 1.43717 1.45034 1.46047 1.46677 1.47132 1.48251 1.48555 1.49718 1.50157 1.50681 1.52001 1.53891 1.56083 1.59141 1.60731 1.61859 1.63511 1.65549 1.67349 1.67617 1.68904 1.71516 1.71989 1.73247 1.74146 1.76095 1.78036 1.79092 1.79387 1.80312 1.81736 1.82565 1.84249 1.85215 1.85454 1.86486 1.88205 1.88384 1.88645 1.88777 1.90640 1.91214 1.94773 1.95833 1.96733 1.98065 1.98919 2.00803 2.02245 2.02399 2.03302 2.04111 2.04415 2.05252 2.06067 2.07963 2.08480 2.09959 2.10238 2.11071 2.11229 2.12664 2.13080 2.14205 2.14726 2.16646 2.18086 2.18477 2.19326 2.19439 2.20520 2.22152 2.23152 2.25818 2.26732 2.28469 2.30109 2.30966 2.32202 2.32765 2.34780 2.35671 2.37459 2.42553 2.43556 2.45358 2.47826 2.49514 2.51743 2.54712 2.55315 2.58706 2.59132 2.59881 2.60183 2.63358 2.64147 2.64593 2.65047 2.65447 2.65880 2.66436 2.67020 2.67729 2.69183 2.69996 2.70817 2.71388 2.72353 2.73050 2.73988 2.75346 2.76210 2.77119 2.80100 2.81646 2.82864 2.85175 2.86956 2.92181 2.93371 2.94024 2.96325 2.99087 2.99552 3.05687 3.07072 3.08141 3.11640 3.13417 3.14323 3.14369 3.21748 3.27257 3.29415 3.32927 3.33652 3.47199 11.05522 23.60208 23.72446 23.83034 44.56520 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 C H C H C C H C C C H C H C H C H N N O Pd C C C C C C H H H H C F F F I Cs -0.266944 0.157026 -0.138723 0.166127 0.535244 -0.260453 0.155378 0.292949 0.267101 -0.194983 0.185241 -0.142792 0.192221 -0.186951 0.191117 0.040902 0.181422 -0.607864 -0.468888 -0.638993 0.102256 -0.105443 -0.153509 -0.217764 -0.501491 -0.060157 -0.203435 0.197964 0.214163 0.178773 0.179100 0.941334 -0.343376 -0.322922 -0.313325 0.048139 0.901557 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 5 6 8 9 10 12 14 16 18 19 20 21 22 23 24 25 26 27 32 33 34 35 36 37 C C C C C C C C C C N N O Pd C C C C C C C F F F I Cs -0.109918 0.027404 0.535244 -0.105075 0.292949 0.267101 -0.009742 0.049429 0.004165 0.222324 -0.607864 -0.468888 -0.638993 0.102256 -0.105443 0.044454 -0.003602 -0.501491 0.118616 -0.024335 0.941334 -0.343376 -0.322922 -0.313325 0.048139 0.901557 -0.00000 -4.92601092e-02 2.56889760e+00 3.38415076e+00 3.86775821e+02 -1.59727646e+01 3.43953044e+02 -3.26657246e+01 -6.80077789e+01 2.52118099e+02 -12.2029 -6.1208 0.0003 0.0004 0.0006 1.7352 17.3151 21.9836 25.6935 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6356 21.9415 25.6203 34.7367 44.2655 48.8204 68.5846 73.3447 85.2397 90.4415 102.6263 116.4584 128.6846 136.7223 146.4372 159.2265 174.0400 188.1063 190.1810 208.9359 245.7784 274.3565 311.0877 333.6501 393.8272 399.2269 408.2088 416.5640 418.4712 440.7193 465.1784 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