Gaussian 16 GINC-EXP-1-54 TVU3 Template file ES64L-G16RevC.01 4-Mar-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 46 46 (5D, 7F) def2SVP RwB97XD def2SVP FTS # opt=(tight,ts,modredundant,noeigen,recalc=25,gdiis) freq wb97xd scrf=(solvent=dimethylsulfoxide) nosymm def2svp 378.24741919999974 0 1 AuxInfo=1/0/N:1;2;3;6;9;18;19;20;23;26;29;33;36;37;38;39;41;43;13;14;15;16;17;46;32;12;4;5;7;8;10;11;21;22;24;25;27;28;30;31;34;35;40;42;44;45/rA:46nC0C0C0H0H0C0H0H0C0H0H0S0F0F0F0F0F0C0C0C0H0H0C0H0H0C0H0H0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3269,1.5428,-3.1998;1.0404,.5373,-1.6969;.1133,1.6535,-2.2648;-.852,1.3288,-2.6747;.0329,2.5753,-1.6733;1.2009,.0145,-3.1576;2.1114,-.5586,-3.378;.3067,-.4167,-3.6273;2.5653,1.916,-2.3714;2.6118,2.9475,-1.9974;3.5325,1.5593,-2.7489;1.6088,2.5643,-4.6722;3.2157,2.4971,-4.5015;1.5668,3.9172,-3.7836;1.6727,1.2945,-5.6699;1.8565,3.5017,-5.9598;.0242,2.702,-4.9664;.8079,-.2807,-.4799;.5135,-1.311,1.0562;.6429,.2312,.976;-.2652,.8153,1.1919;1.534,.6773,1.4445;-.3882,-1.2288,-.2039;-.4511,-2.1349,-.8254;-1.3736,-.7543,-.0744;1.7271,-1.3911,.0931;2.6991,-1.0658,.4956;1.8208,-2.3098,-.5054;.2697,-2.1287,2.2869;1.0606,-1.9337,3.0379;-.6951,-1.828,2.7388;.2585,-3.49,1.9307;-.1741,-4.3479,2.9504;.1003,-5.3658,2.6305;.3668,-4.1487,3.8951;-1.6697,-4.2828,3.1958;-2.5445,-3.9992,2.1412;-2.2018,-4.5314,4.4641;-3.9227,-3.9676,2.3415;-2.1345,-3.7889,1.151;-3.5792,-4.5133,4.6819;-1.5327,-4.7416,5.3027;-4.4192,-4.23,3.6128;-4.6133,-3.743,1.5269;-4.004,-4.7058,5.6685;-5.7426,-4.2025,3.8135; g16 Output=DualBCP_Min_DMSO_StepwiseDis.log nprocshared=32 mem=60GB # opt=(tight,ts,modredundant,noeigen,recalc=25,gdiis) freq wb97xd scrf 1/5=1,7=10,10=4,11=1,18=120,19=11,26=3,38=1,71=25/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2201,71=2,72=21,74=-58,140=1/1,2,3 4//1 5/5=2,38=5,53=21/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,19=11,26=3,71=25/3(3) 2/9=110,15=1/2 7/9=1,25=1,30=1,44=-1/16 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2205,71=2,72=21,74=-58,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=21/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 7/10=1,25=1,30=1/1,2,3,16 1/5=1,7=10,11=1,18=20,19=11,26=3,71=25/3(-8) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 7/9=1,25=1,30=1,44=-1/16 99/9=1/99 Template file The following ModRedundant input section has been read: B 1 12 B Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 1 2 2 2 3 3 6 6 9 9 12 12 12 12 12 18 18 18 19 19 19 19 20 20 23 23 26 26 29 29 29 32 33 33 33 36 36 37 37 38 38 39 39 41 41 43 2 3 6 9 12 3 6 18 4 5 7 8 10 11 13 14 15 16 17 20 23 26 20 23 26 29 21 22 24 25 27 28 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 43 45 46 1.8308 1.536 1.5341 1.5359 1.8141 1.5581 1.5597 1.4847 1.0978 1.0982 1.0982 1.0983 1.0982 1.0979 1.6174 1.6192 1.6161 1.6119 1.6175 1.552 1.5511 1.5511 1.5496 1.5516 1.5515 1.4975 1.1012 1.1012 1.1006 1.1013 1.1013 1.1004 1.1079 1.107 1.4072 1.401 1.1017 1.1067 1.5169 1.3993 1.3977 1.393 1.0922 1.3946 1.0932 1.3898 1.0913 1.3888 1.0912 1.3389 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 2 3 3 3 6 6 9 3 3 6 1 1 2 2 4 1 1 2 2 7 1 1 10 1 1 1 1 13 13 13 14 14 15 15 16 2 2 2 20 20 23 20 20 20 23 23 26 18 18 18 19 19 21 18 18 18 19 19 24 18 18 18 19 19 27 19 19 19 30 30 31 29 32 32 32 34 34 35 33 33 37 36 36 39 36 36 41 37 37 43 38 38 43 39 39 41 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 6 6 6 6 6 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 33 33 33 33 33 33 36 36 36 37 37 37 38 38 38 39 39 39 41 41 41 43 43 43 9 6 9 12 9 12 12 6 18 18 4 5 4 5 5 7 8 7 8 8 10 11 11 13 14 15 17 14 15 16 16 17 16 17 17 20 23 26 23 26 26 23 26 29 26 29 29 19 21 22 21 22 22 19 24 25 24 25 25 19 27 28 27 28 28 30 31 32 31 32 32 33 34 35 36 35 36 36 37 38 38 39 40 40 41 42 42 43 44 44 43 45 45 41 46 46 79.4514 89.4361 106.9323 125.1886 107.0647 126.5867 100.1172 87.7109 126.8921 126.8052 116.498 116.5003 116.5747 116.6497 112.6407 116.5061 116.5047 116.6333 116.6373 112.597 116.4905 116.4849 112.6425 92.5998 91.2051 93.7197 92.4869 90.1469 89.612 87.4622 87.5037 90.1852 87.5715 89.6199 87.4623 127.1446 127.1127 127.188 87.2873 87.2836 87.3457 87.3521 87.3564 126.838 87.3144 126.9913 127.5408 74.2906 116.5228 116.5313 116.6664 116.6659 111.6578 74.2615 116.5369 116.5893 116.6332 116.5688 111.7125 74.265 116.5273 116.5659 116.6325 116.5756 111.7289 110.1645 109.2087 108.7547 107.3195 110.3327 111.0496 114.243 106.1111 111.1087 113.3214 107.0004 109.4066 109.6359 120.212 120.9674 118.8062 120.9848 119.1837 119.8277 121.0306 119.8149 119.1543 118.7287 121.5606 119.7108 118.6686 121.5628 119.7658 121.7773 119.0989 119.1229 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 2 1 1 13 14 2 1 1 13 14 1 2 12 12 12 1 2 12 12 12 12 18 16 17 15 12 18 16 17 15 9 4 13 1 1 9 4 13 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.5686 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0055 180.062 185.0867 184.9248 180.8655 179.8676 181.2923 180.4395 180.0183 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 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 9 9 9 6 6 9 9 12 12 3 3 9 9 12 12 2 2 3 3 6 6 12 12 3 3 3 3 6 6 6 6 9 9 9 9 6 6 18 18 3 3 18 18 3 3 3 6 6 6 2 2 2 23 23 23 26 26 26 2 2 2 20 20 20 26 26 26 2 2 2 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 20 20 20 26 26 26 29 29 29 20 20 20 23 23 23 29 29 29 20 20 20 23 23 23 26 26 26 19 30 31 29 29 29 32 32 34 34 35 35 33 33 38 38 33 33 37 37 36 36 40 40 36 36 42 42 37 37 44 44 38 38 45 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 29 29 29 32 32 32 33 33 33 33 33 33 36 36 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 41 18 18 18 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 3 3 3 3 6 6 6 6 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 32 32 32 33 33 33 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 41 43 43 43 43 43 43 43 43 20 23 26 4 5 4 5 4 5 7 8 7 8 7 8 10 11 10 11 10 11 10 11 13 14 15 17 13 14 15 17 13 14 15 17 4 5 4 5 7 8 7 8 20 23 26 20 23 26 19 21 22 19 21 22 19 21 22 19 24 25 19 24 25 19 24 25 19 27 28 19 27 28 19 27 28 18 21 22 18 21 22 18 21 22 18 24 25 18 24 25 18 24 25 18 27 28 18 27 28 18 27 28 30 31 32 30 31 32 30 31 32 33 33 33 34 35 36 37 38 37 38 37 38 39 40 39 40 41 42 41 42 43 44 43 44 43 45 43 45 41 46 41 46 39 46 39 46 60.1351 -179.9082 -59.9175 -66.8256 156.355 -174.5096 48.6709 69.4281 -67.3913 -156.2806 66.9577 -48.7241 174.5143 68.4507 -68.3109 -111.6497 111.5566 -64.2913 158.915 -159.0345 64.1717 67.4848 -69.3089 148.7058 58.504 -121.5143 -31.7337 -90.7355 179.0627 -0.9556 88.8249 29.509 -60.6928 119.2889 -150.9306 67.6114 -155.2825 -68.4169 68.6892 155.3613 -67.5477 -68.5476 68.5434 -59.8552 60.0597 -179.8623 -179.8062 -59.8913 60.1868 179.9507 67.5753 -67.6754 43.7377 -68.6377 156.1116 -43.731 -156.1064 68.6429 -179.9111 67.7645 -67.6643 -43.675 -155.9994 68.5719 43.7286 -68.5958 155.9755 179.9603 67.6344 -67.7813 43.6736 -68.6524 155.9319 -43.7339 -156.0599 68.5245 -43.7151 68.4848 -155.9246 43.7161 155.916 -68.4935 -179.6015 -67.4016 68.1889 43.7567 155.9634 -68.5152 -43.7184 68.4884 -155.9903 179.5313 -68.262 67.2594 -43.755 68.4424 -156.0014 43.7156 155.913 -68.5309 -179.9301 -67.7327 67.8235 -57.2571 60.3741 -178.2951 -176.7334 -59.1022 62.2287 62.9412 -179.4276 -58.0967 -170.1643 68.9011 -49.9669 -166.3823 -50.4233 73.5418 31.2089 -150.1893 -86.9727 91.6291 155.9738 -25.4244 178.423 -2.2976 -0.2088 179.0706 -177.9616 2.1853 0.6595 -179.1936 -0.3021 179.7158 -179.5769 0.441 -0.5833 -179.9752 179.2707 -0.1212 0.3835 -179.9525 -179.6341 0.0298 0.0531 -179.6107 179.4562 -0.2076 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 46 1.00e+00 60 F Berny optimization. saddle point Step number 43 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01549 0.00023 0.00078 0.00207 0.00287 0.00405 0.00555 0.00752 0.01370 0.01479 0.01508 0.01574 0.01697 0.01715 0.01744 0.01825 0.01852 0.01880 0.02040 0.02082 0.02179 0.02370 0.02500 0.02564 0.02594 0.02611 0.02644 0.02827 0.02880 0.03016 0.03069 0.03107 0.03287 0.03320 0.03334 0.03384 0.03568 0.03613 0.03654 0.04241 0.04369 0.04492 0.04734 0.04756 0.04764 0.04885 0.05191 0.05582 0.05629 0.05841 0.05984 0.06278 0.06915 0.06949 0.07527 0.08652 0.08820 0.09520 0.10324 0.10430 0.10437 0.10685 0.10765 0.10889 0.11513 0.11541 0.12078 0.12213 0.12302 0.13252 0.13298 0.13378 0.13852 0.14322 0.14533 0.14706 0.15047 0.15051 0.17088 0.17573 0.17590 0.17926 0.18502 0.18916 0.19095 0.19824 0.20556 0.20922 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A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 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 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 3.05318 2.84417 2.84388 2.62847 4.86543 2.86717 2.86728 2.80254 2.06551 2.06584 2.06570 2.06532 2.06539 2.06547 3.28508 3.23288 3.23271 3.06153 3.20749 2.92132 2.93814 2.91889 2.93257 2.93357 2.93643 2.82853 2.07832 2.07954 2.07701 2.07836 2.07985 2.07703 2.09298 2.09140 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-2.70501 1.09070 -0.72331 3.07241 1.70393 -0.78355 -1.64881 1.64603 -0.73862 2.55622 -2.55938 0.73546 1.49300 -1.49534 -0.88215 -2.43645 0.67158 2.25921 0.87433 -0.67997 2.42806 -2.26749 3.13717 1.58287 -1.59229 -0.00465 1.06650 -2.71580 -1.90239 0.59849 2.71541 -1.06649 -0.59857 1.90271 -0.58133 1.46474 -2.77044 2.79281 -1.44430 0.60370 3.07064 1.11106 -1.25338 0.76839 -1.19119 2.72755 -0.76286 -2.72244 1.19631 -3.14035 1.18280 -1.18108 -0.76934 -2.72938 1.18993 0.77065 -1.18939 2.72992 -3.07194 1.25300 -1.11445 0.76171 -1.19654 2.71919 -0.76853 -2.72678 1.18896 -0.76998 1.18676 -2.72014 0.75750 2.71424 -1.19266 -3.13824 -1.18150 1.19478 0.76572 2.71277 -1.18248 -0.76504 1.18200 -2.71325 3.13667 -1.19947 1.18847 -0.75839 1.19078 -2.71649 0.77021 2.71938 -1.18789 -3.14004 -1.19087 1.18505 -1.01355 1.03893 -3.12657 -3.09873 -1.04625 1.07143 1.09075 -3.13995 -1.02227 -2.99557 1.18061 -0.90049 -2.91881 -0.89538 1.26778 0.58171 -2.58220 -1.47932 1.63996 2.75761 -0.40629 3.11599 -0.03752 -0.00378 3.12590 -3.10776 0.03639 0.01182 -3.12721 -0.00535 3.13695 -3.13496 0.00734 -0.01046 -3.14139 3.12859 -0.00234 0.00680 -3.14056 -3.13548 0.00034 0.00099 -3.13483 3.13212 -0.00371 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000055 0.000010 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -8.037959e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 1 2 2 2 3 3 6 6 9 9 12 12 12 12 12 18 18 18 19 19 19 19 20 20 23 23 26 26 29 29 29 32 33 33 33 36 36 37 37 38 38 39 39 41 41 43 2 3 6 9 12 3 6 18 4 5 7 8 10 11 13 14 15 16 17 20 23 26 20 23 26 29 21 22 24 25 27 28 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 43 45 46 1.6157 1.5051 1.5049 1.3909 2.5747 1.5172 1.5173 1.483 1.093 1.0932 1.0931 1.0929 1.093 1.093 1.7384 1.7108 1.7107 1.6201 1.6973 1.5459 1.5548 1.5446 1.5518 1.5524 1.5539 1.4968 1.0998 1.1004 1.0991 1.0998 1.1006 1.0991 1.1076 1.1067 1.4054 1.4025 1.1014 1.1065 1.5165 1.3995 1.3976 1.3928 1.0922 1.3947 1.0932 1.39 1.0913 1.3887 1.0912 1.3386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 2 3 3 3 6 6 9 3 3 6 1 1 2 2 4 1 1 2 2 7 1 1 10 1 1 1 1 13 13 13 14 14 15 15 16 2 2 2 20 20 23 20 20 20 23 23 26 18 18 18 19 19 21 18 18 18 19 19 24 18 18 18 19 19 27 19 19 19 30 30 31 29 32 32 32 34 34 35 33 33 37 36 36 39 36 36 41 37 37 43 38 38 43 39 39 41 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 6 6 6 6 6 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 33 33 33 33 33 33 36 36 36 37 37 37 38 38 38 39 39 39 41 41 41 43 43 43 9 6 9 12 9 12 12 6 18 18 4 5 4 5 5 7 8 7 8 8 10 11 11 13 14 15 17 14 15 16 16 17 16 17 17 20 23 26 23 26 26 23 26 29 26 29 29 19 21 22 21 22 22 19 24 25 24 25 25 19 27 28 27 28 28 30 31 32 31 32 32 33 34 35 36 35 36 36 37 38 38 39 40 40 41 42 42 43 44 44 43 45 45 41 46 46 82.6302 96.0091 109.7857 105.0569 109.7504 105.0545 126.7909 94.9842 132.1382 132.0241 114.978 118.1407 116.2875 117.3245 115.8026 118.1186 114.9797 117.3318 116.2838 115.812 120.6343 120.6313 118.1689 85.4245 94.1408 94.2557 103.6292 89.3905 89.3669 85.009 85.6968 89.9541 85.7041 89.9331 85.9373 128.4924 123.2556 128.5048 87.6031 88.1401 87.6592 87.4785 87.5972 126.9306 87.417 126.7191 127.3945 73.9142 116.5939 116.2535 116.726 116.6721 111.9445 73.6532 116.2074 116.2628 116.8083 116.7745 112.2019 73.8928 116.2065 116.6623 116.6284 116.634 112.0332 110.0206 109.1419 108.4625 107.3947 110.5781 111.232 114.2331 105.9812 111.0203 113.3066 107.0792 109.524 109.6776 120.1763 121.0058 118.8058 120.9939 119.2316 119.771 121.0246 119.8328 119.1424 118.7155 121.569 119.7155 118.6721 121.5563 119.7687 121.784 119.0862 119.129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A97 A98 A99 A100 A101 A102 A103 A104 A105 2 1 1 13 14 2 1 1 13 1 2 12 12 12 1 2 12 12 12 18 16 17 15 12 18 16 17 9 4 13 1 1 9 4 13 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 209.421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 202.8788 170.4336 189.0537 188.3965 179.9873 203.0368 180.0633 180.0133 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 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 9 9 9 6 6 9 9 12 12 3 3 9 9 12 12 2 2 3 3 6 6 12 12 3 3 3 3 6 6 6 6 9 9 9 9 6 6 18 18 3 3 18 18 3 3 3 6 6 6 2 2 2 23 23 23 26 26 26 2 2 2 20 20 20 26 26 26 2 2 2 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 20 20 20 26 26 26 29 29 29 20 20 20 23 23 23 29 29 29 20 20 20 23 23 23 26 26 26 19 30 31 29 29 29 32 32 34 34 35 35 33 33 38 38 33 33 37 37 36 36 40 40 36 36 42 42 37 37 44 44 38 38 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 29 29 29 32 32 32 33 33 33 33 33 33 36 36 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 18 18 18 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 3 3 3 3 6 6 6 6 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 32 32 32 33 33 33 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 41 43 43 43 43 43 43 43 20 23 26 4 5 4 5 4 5 7 8 7 8 7 8 10 11 10 11 10 11 10 11 13 14 15 17 13 14 15 17 13 14 15 17 4 5 4 5 7 8 7 8 20 23 26 20 23 26 19 21 22 19 21 22 19 21 22 19 24 25 19 24 25 19 24 25 19 27 28 19 27 28 19 27 28 18 21 22 18 21 22 18 21 22 18 24 25 18 24 25 18 24 25 18 27 28 18 27 28 18 27 28 30 31 32 30 31 32 30 31 32 33 33 33 34 35 36 37 38 37 38 37 38 39 40 39 40 41 42 41 42 43 44 43 44 43 45 43 45 41 46 41 46 39 46 39 54.2121 -179.2158 -53.0991 -62.4931 154.9727 -176.0073 41.4585 44.891 -97.6432 -154.9859 62.4924 -41.4426 176.0357 97.628 -44.8937 -94.47 94.3106 -42.3199 146.4608 -146.6419 42.1388 85.5427 -85.6767 -50.5431 -139.598 38.4788 129.4436 50.0958 -38.9592 139.1177 -129.9176 179.747 90.6921 -91.2311 -0.2663 61.106 -155.6041 -108.9985 34.2914 155.5817 -61.1051 -34.2959 109.0173 -33.3075 83.9238 -158.7344 160.0169 -82.7519 34.5899 175.9347 63.659 -71.8134 44.0253 -68.2504 156.2772 -43.7086 -155.9842 68.5433 -179.9288 67.7693 -67.6712 -44.0799 -156.3817 68.1778 44.1551 -68.1468 156.4127 -176.0089 71.7918 -63.8531 43.6426 -68.5567 155.7984 -44.0334 -156.2327 68.1224 -44.1167 67.9963 -155.8528 43.4015 155.5145 -68.3346 -179.8079 -67.6949 68.456 43.8726 155.43 -67.7512 -43.8338 67.7237 -155.4575 179.7179 -68.7246 68.0941 -43.4525 68.2265 -155.6432 44.1298 155.8088 -68.0609 -179.9108 -68.2319 67.8985 -58.0723 59.5265 -179.1395 -177.5444 -59.9455 61.3885 62.4953 -179.9058 -58.5718 -171.6337 67.6438 -51.5947 -167.2354 -51.3017 72.6386 33.3302 -147.9483 -84.7582 93.9634 158.0003 -23.2781 178.533 -2.1498 -0.2165 179.1007 -178.0613 2.0853 0.6775 -179.176 -0.3063 179.7343 -179.6198 0.4207 -0.5993 -179.9883 179.2551 -0.1339 0.3898 -179.9407 -179.65 0.0195 0.0568 -179.6126 179.457 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.24741919999974 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2.151566 2.157318 0.000000 8.563346 6.947769 7.883456 8.081622 8.047369 7.870244 8.023525 8.068248 8.486156 8.648066 8.635281 10.887864 10.218139 11.118522 11.130663 12.292547 11.964706 5.696930 4.249924 5.455060 5.437303 6.268886 4.274626 4.157092 4.159417 5.453831 6.268174 5.431619 3.393368 4.247764 2.920513 2.866781 2.528209 3.001623 3.407000 1.399471 0.000000 10.156778 8.579683 9.554982 9.935623 9.549310 9.632279 9.693346 10.012350 9.799251 9.794145 9.854899 12.628839 12.174495 12.900749 12.812639 14.123870 13.510153 7.168260 5.402746 6.529213 6.543626 7.047411 6.008447 6.098995 5.989460 6.648815 7.166996 6.766905 4.046192 4.350791 3.520505 3.674328 2.537021 3.076990 2.652238 1.397576 2.407609 0.000000 9.442339 7.838562 8.595380 8.680518 8.698403 8.795314 9.063805 8.884937 9.469007 9.578898 9.727149 11.667093 10.871627 12.001890 11.775706 13.007511 12.826620 6.680816 5.361103 6.377473 6.150284 7.236589 5.207192 5.136221 4.832003 6.652238 7.497851 6.682440 4.580127 5.411951 3.886227 4.234859 3.816045 4.258887 4.569262 2.430215 1.392820 2.790284 0.000000 7.710857 6.102199 7.081719 7.232745 7.357765 6.918812 7.063105 7.067943 7.727106 7.991211 7.867952 9.979071 9.264887 10.140733 10.308231 11.357869 11.103531 4.934624 3.693177 4.951350 5.020346 5.846238 3.455716 3.170842 3.430509 4.743823 5.658866 4.616853 3.171329 4.175669 2.931452 2.555464 2.719111 3.081935 3.739452 2.155089 1.092236 3.396331 2.154918 0.000000 10.924792 9.332108 10.167985 10.447148 10.121422 10.418305 10.585851 10.698811 10.676846 10.639833 10.838366 13.324426 12.746728 13.686652 13.395291 14.768921 14.296145 7.987661 6.326805 7.331315 7.161990 7.932941 6.719548 6.819384 6.491563 7.674850 8.274922 7.818497 5.091981 5.499593 4.365254 4.825684 3.823466 4.311954 4.035755 2.430527 2.790924 1.394652 2.427728 3.883126 0.000000 10.625362 9.090232 10.116642 10.587719 10.073149 10.154337 10.143915 10.624849 10.137277 10.088427 10.117737 13.149060 12.815837 13.397844 13.355199 14.683635 13.922117 7.634201 5.797910 6.900464 6.997768 7.267605 6.624189 6.761783 6.709418 6.961826 7.330737 7.109431 4.337743 4.371799 3.944442 4.005968 2.745484 3.222690 2.425693 2.160652 3.401596 1.093203 3.883422 4.302590 2.150602 0.000000 10.580699 8.980922 9.713118 9.856135 9.714006 10.021838 10.282558 10.170334 10.507051 10.522393 10.759692 12.861081 12.127257 13.252815 12.894896 14.230372 13.959671 7.753014 6.286988 7.244404 6.967731 7.997883 6.355779 6.389501 5.971223 7.653919 8.397832 7.759199 5.290131 5.929564 4.495570 5.025487 4.297540 4.764571 4.794596 2.781370 2.394213 2.394165 1.389964 3.386998 1.388697 3.383492 0.000000 9.393005 7.821930 8.458774 8.408033 8.604404 8.711478 9.062770 8.670430 9.576788 9.727864 9.910338 11.471590 10.537329 11.830958 11.543425 12.728031 12.733064 6.815614 5.742387 6.656472 6.342963 7.605169 5.293263 5.157019 4.777739 6.982254 7.912909 6.980178 5.210274 6.140861 4.525525 4.904966 4.700176 5.090077 5.534629 3.426765 2.173108 3.881402 1.091304 2.506555 3.408457 4.974469 2.150988 0.000000 11.899761 10.320830 11.122733 11.421153 11.016865 11.446726 11.619630 11.747109 11.606815 11.512169 11.772872 14.311817 13.760428 14.713888 14.329013 15.764254 15.250854 8.963035 7.274466 8.210173 8.001526 8.745579 7.740073 7.885529 7.486804 8.639686 9.179560 8.823050 5.990284 6.274948 5.239458 5.789308 4.709940 5.168260 4.743126 3.426515 3.881951 2.174546 3.408931 4.974142 1.091201 2.498214 2.150335 4.295525 0.000000 11.520680 9.942906 10.544285 10.600394 10.506872 10.991718 11.330159 11.059876 11.528324 11.513570 11.856516 13.707852 12.881388 14.173066 13.641344 15.017401 14.866471 8.794010 7.435138 8.274801 7.873591 9.056519 7.376233 7.422297 6.854631 8.833377 9.606659 8.959615 6.522799 7.170884 5.656145 6.329142 5.636106 6.075981 6.109562 4.119966 3.614117 3.614857 2.352193 4.502186 2.351611 4.497620 1.338597 2.591168 2.591616 0.000000 0.5461744 0.0490433 0.0471249 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 135 vectors produced by pass 0 Test12= 3.76D-14 1.00D-09 XBig12= 1.26D-01 1.24D-01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.76D-14 1.00D-09 XBig12= 1.25D-02 3.01D-02. 135 vectors produced by pass 2 Test12= 3.76D-14 1.00D-09 XBig12= 3.41D-04 3.95D-03. 135 vectors produced by pass 3 Test12= 3.76D-14 1.00D-09 XBig12= 7.06D-06 5.44D-04. 135 vectors produced by pass 4 Test12= 3.76D-14 1.00D-09 XBig12= 8.68D-08 2.73D-05. 135 vectors produced by pass 5 Test12= 3.76D-14 1.00D-09 XBig12= 5.29D-10 2.29D-06. 133 vectors produced by pass 6 Test12= 3.76D-14 1.00D-09 XBig12= 2.94D-12 2.08D-07. 43 vectors produced by pass 7 Test12= 3.76D-14 1.00D-09 XBig12= 1.35D-14 1.19D-08. 1 vectors produced by pass 8 Test12= 3.76D-14 1.00D-09 XBig12= 6.35D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 987 with 141 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 261.431 14.723 210.924 -9.652 -19.580 243.549 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 6 6 6 1 1 6 1 1 6 1 1 16 9 9 9 9 9 6 6 6 1 1 6 1 1 6 1 1 6 1 1 8 6 1 1 6 6 6 6 1 6 1 6 1 1 9 0.028151051 0.024986568 -0.012488461 0.000681847 0.006898252 -0.010884387 0.032425912 0.009649629 0.013443956 0.002027655 -0.003159279 -0.000503223 -0.001117541 0.000150864 -0.001278971 0.028980617 0.014909088 0.016711537 -0.000952718 -0.000103584 -0.001461089 -0.001573280 0.002394035 0.002605110 -0.058310298 -0.058022071 0.033919960 -0.006768339 -0.007728736 0.009349995 -0.007911636 -0.012877951 0.014447247 -0.025054902 -0.001791389 -0.025971470 0.007096340 0.008650824 -0.020723152 -0.001428301 0.008115425 -0.001712976 0.002815313 -0.004514312 -0.008466801 0.001152005 0.000366438 0.000664927 -0.009326792 0.005159792 -0.006075438 0.014345143 0.009220300 0.000746755 0.000541772 0.000354267 -0.000125940 -0.000699658 -0.000346286 0.000093000 0.000006003 -0.000076331 -0.000041786 -0.000007266 -0.000068104 -0.000572757 -0.004052468 -0.002396563 -0.000576651 0.000145910 0.000316665 -0.000116465 0.000275517 0.000130708 -0.000226679 -0.000573876 -0.000590893 0.000033116 -0.000294891 0.000356272 -0.000342968 -0.000073652 0.000035506 0.000021788 -0.000531769 -0.000309277 -0.000201245 0.000010198 0.000175102 -0.000203597 0.000027964 0.000003386 0.000019038 0.000048134 0.000181299 -0.000137592 -0.000054409 -0.000108056 0.000134475 0.000011364 0.000031336 -0.000012140 0.000002568 0.000001686 -0.000027717 -0.000009791 0.000021370 -0.000023799 0.000004467 0.000005432 0.000017543 0.000002989 -0.000002251 0.000014664 -0.000005636 0.000005453 -0.000010439 -0.000018814 -0.000019860 -0.000011932 0.000011840 -0.000001737 -0.000005972 -0.000005188 -0.000000297 -0.000002951 -0.000023366 -0.000001309 -0.000004037 0.000001063 -0.000000721 -0.000000757 0.000000897 -0.000000468 -0.000002998 0.000028021 -0.000000222 -0.000008725 0.058310298 0.010594352 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 135 vectors produced by pass 0 Test12= 3.76D-14 1.00D-09 XBig12= 9.42D-02 1.11D-01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.76D-14 1.00D-09 XBig12= 1.24D-02 2.60D-02. 135 vectors produced by pass 2 Test12= 3.76D-14 1.00D-09 XBig12= 4.29D-04 3.81D-03. 135 vectors produced by pass 3 Test12= 3.76D-14 1.00D-09 XBig12= 9.71D-06 4.01D-04. 135 vectors produced by pass 4 Test12= 3.76D-14 1.00D-09 XBig12= 1.09D-07 3.47D-05. 135 vectors produced by pass 5 Test12= 3.76D-14 1.00D-09 XBig12= 6.91D-10 3.28D-06. 133 vectors produced by pass 6 Test12= 3.76D-14 1.00D-09 XBig12= 3.97D-12 2.54D-07. 52 vectors produced by pass 7 Test12= 3.76D-14 1.00D-09 XBig12= 2.13D-14 2.25D-08. 3 vectors produced by pass 8 Test12= 3.76D-14 1.00D-09 XBig12= 3.63D-16 1.47D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 998 with 141 vectors. End of Minotr F.D. properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 4 -1768.57419543 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT97286.200S Wed Mar 4 16:52:14 2026 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 13 14 15 16 17 18 19 20 23 26 29 32 33 36 37 38 39 41 43 46 C C C C C S F F F F F C C C C C C O C C C C C C C F -0.328995 -0.127845 0.248538 0.249060 0.169857 1.483982 -0.331298 -0.334081 -0.345258 -0.317436 -0.345850 -0.274844 -0.290229 0.139704 0.137523 0.134536 0.352198 -0.422637 0.390052 -0.160806 0.007910 0.001741 -0.047813 -0.050774 0.285069 -0.222304 -0.00000 -24.76900 -24.76485 -19.27008 -10.41656 -10.41133 -10.38883 -10.38527 -10.35790 -10.35546 -10.35537 -10.35365 -10.34894 -10.33212 -10.31825 -10.31715 -10.31584 -10.31569 -10.31414 -10.31352 -10.31299 -10.31290 -8.27616 -6.23004 -6.23000 -6.22275 -1.34358 -1.31820 -1.23700 -1.22880 -1.22611 -1.19645 -1.14399 -1.10949 -1.04288 -0.96677 -0.87548 -0.85736 -0.85479 -0.83650 -0.83176 -0.83078 -0.79274 -0.77774 -0.77680 -0.74866 -0.72147 -0.68914 -0.68661 -0.65340 -0.64167 -0.63734 -0.63680 -0.63654 -0.62700 -0.61832 -0.60368 -0.59869 -0.59354 -0.57729 -0.56785 -0.56664 -0.55604 -0.55507 -0.54365 -0.53598 -0.53426 -0.53006 -0.52791 -0.52440 -0.51984 -0.51880 -0.50591 -0.49764 -0.49343 -0.49179 -0.47805 -0.47758 -0.47388 -0.46417 -0.46051 -0.46044 -0.45962 -0.45594 -0.44877 -0.44653 -0.44627 -0.43434 -0.43105 -0.42336 -0.41644 -0.41401 -0.41023 -0.40181 -0.39585 -0.35405 -0.34704 -0.32647 -0.32409 -0.01099 0.04069 0.04569 0.05685 0.12748 0.13389 0.13995 0.15065 0.15212 0.15607 0.15867 0.16242 0.16973 0.17431 0.18003 0.18262 0.18410 0.18732 0.19674 0.20038 0.20337 0.20746 0.21046 0.21820 0.22095 0.22532 0.22802 0.23067 0.24029 0.24238 0.24637 0.25134 0.25676 0.25939 0.27634 0.28522 0.28996 0.30199 0.30508 0.31157 0.32481 0.34462 0.35688 0.37135 0.37961 0.38455 0.38907 0.41704 0.41893 0.44251 0.45001 0.45837 0.47771 0.48136 0.48569 0.48959 0.49665 0.50139 0.51951 0.52303 0.52610 0.53102 0.53649 0.54257 0.54973 0.55346 0.55748 0.57248 0.58180 0.58829 0.59727 0.60545 0.61244 0.61652 0.62417 0.62623 0.63590 0.64304 0.66110 0.66546 0.66710 0.67230 0.68100 0.68493 0.68951 0.69633 0.69810 0.70322 0.70859 0.70874 0.71523 0.71601 0.71864 0.72612 0.72871 0.73343 0.73711 0.74072 0.74511 0.74668 0.75147 0.75440 0.75609 0.76717 0.77327 0.77588 0.78353 0.78496 0.78959 0.79391 0.80022 0.80395 0.80855 0.81242 0.81726 0.82318 0.82667 0.84055 0.84422 0.85537 0.86202 0.89073 0.89349 0.90479 0.90968 0.91162 0.91759 0.93328 0.95132 0.96400 0.97335 0.98824 1.01666 1.02259 1.04260 1.05573 1.05934 1.07353 1.09887 1.11584 1.14322 1.15817 1.16749 1.17938 1.18904 1.19835 1.21688 1.21968 1.23352 1.23927 1.24828 1.25818 1.26752 1.26788 1.27684 1.28533 1.28863 1.29797 1.30944 1.31076 1.31418 1.31556 1.32522 1.33368 1.34092 1.35369 1.36530 1.36950 1.38589 1.38817 1.41118 1.42786 1.43926 1.46151 1.49958 1.50212 1.51256 1.52277 1.54032 1.55407 1.56467 1.57125 1.57432 1.57773 1.58106 1.58507 1.59428 1.59567 1.60070 1.60295 1.62063 1.63133 1.63420 1.64157 1.65659 1.65950 1.67903 1.68846 1.70330 1.71492 1.72188 1.72500 1.73018 1.73999 1.74724 1.75658 1.76303 1.76925 1.77553 1.78927 1.80030 1.80625 1.80913 1.81837 1.82509 1.83350 1.83663 1.85744 1.86293 1.86815 1.87548 1.88060 1.88645 1.90065 1.90472 1.91382 1.92215 1.92625 1.93701 1.95209 1.95777 1.97403 1.98018 1.98583 1.99152 2.00463 2.00872 2.01281 2.02516 2.03140 2.03429 2.04428 2.05175 2.05452 2.05578 2.07651 2.09334 2.10426 2.10857 2.12060 2.12645 2.13330 2.13634 2.14617 2.16599 2.18809 2.19417 2.20114 2.21277 2.24725 2.25258 2.25804 2.27127 2.27259 2.29387 2.30899 2.31504 2.32770 2.34086 2.34460 2.35856 2.36066 2.38040 2.38329 2.39474 2.40612 2.41669 2.42171 2.42921 2.43732 2.44854 2.45175 2.46130 2.47355 2.50939 2.51582 2.54929 2.55554 2.56133 2.56975 2.58887 2.60967 2.61619 2.63149 2.68586 2.69177 2.70450 2.71999 2.73477 2.75627 2.76096 2.81041 2.81717 2.82894 2.83091 2.85457 2.88491 2.89938 2.91796 2.91987 2.94230 2.94815 2.95490 2.95596 2.96614 2.97733 2.98472 3.00148 3.01581 3.01906 3.02238 3.03610 3.06931 3.09821 3.11894 3.13610 3.13755 3.14083 3.14394 3.15009 3.15432 3.16203 3.16457 3.16884 3.18021 3.18184 3.18525 3.19263 3.19299 3.19337 3.19486 3.20202 3.20441 3.20747 3.21860 3.22217 3.23477 3.25108 3.25277 3.26344 3.26922 3.27052 3.30737 3.36555 3.40501 3.44775 3.51645 3.51666 3.54734 3.59663 3.61587 3.65870 3.66729 3.72242 3.97868 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 C C C H H C H H C H H S F F F F F C C C H H C H H C H H C H H O C H H C C C C H C H C H H F -0.115906 -0.259715 0.095347 0.094239 0.097507 0.095150 0.097539 0.094412 0.083202 0.138855 0.138759 1.377536 -0.455895 -0.453915 -0.453895 -0.353445 -0.444589 -0.153278 -0.300590 0.068473 0.052097 0.052385 0.080725 0.053785 0.050580 0.066344 0.049737 0.050165 0.321630 0.020771 0.026004 -0.423143 0.304636 0.061157 0.027250 -0.163105 -0.025085 -0.032522 -0.093514 0.034893 -0.096706 0.036022 0.285621 0.045882 0.046339 -0.221741 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 13 14 15 16 17 18 19 20 23 26 29 32 33 36 37 38 39 41 43 46 C C C C C S F F F F F C C C C C C O C C C C C C C F -0.115906 -0.259715 0.287093 0.287102 0.360816 1.377536 -0.455895 -0.453915 -0.453895 -0.353445 -0.444589 -0.153278 -0.300590 0.172955 0.185090 0.166246 0.368405 -0.423143 0.393043 -0.163105 0.009807 0.003500 -0.047632 -0.050367 0.285621 -0.221741 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 255.560 -7.158 210.307 -6.857 -19.103 249.434 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5048 -10.4640 14.7295 18.0751 -167.1900 -190.0806 -241.1582 -24.4637 36.1117 52.9633 32.2862 9.3957 -41.6819 -24.4637 36.1117 52.9633 81.3125 105.3674 816.5455 -35.0016 91.7939 82.4075 -121.9343 -266.7606 324.6448 76.2958 -5077.2396 -8967.7157 -14466.4490 -2645.7774 3424.4879 -2669.7551 4867.6053 3938.6528 5646.7227 -2545.5475 -3450.0441 -4140.9571 1920.2054 1423.5827 -1406.7467 0 -1768.5741954 4.388E-9 8.34E-7 24.0040264,6.9854628,-30.9894893,-18.1881593,26.8481933,39.3769524 C01 [X(C18H20F6O1S1)] 0.1985863 -4.1168645 5.7950451 0.|0.|0.|0.|0.|0. -0.000000893 0.000000252 -0.000000074 -0.000000477 0.000000117 -0.000000236 -0.000001354 -0.000000026 -0.000000522 -0.000001391 -0.000000666 -0.000000612 -0.000001802 0.000000159 -0.000000518 -0.000000170 0.000000027 -0.000000142 0.000000244 0.000000311 0.000000168 -0.000000186 -0.000000598 -0.000000213 -0.000000929 0.000001129 -0.000000043 -0.000001427 0.000001309 -0.000000141 -0.000000507 0.000001512 0.000000237 -0.000001629 0.000000147 -0.000000447 -0.000001223 -0.000000831 -0.000000643 -0.000000624 0.000000136 -0.000000194 -0.000002382 0.000000024 -0.000000783 -0.000001777 -0.000000191 -0.000000671 -0.000001758 0.000001000 -0.000000323 -0.000000243 0.000000262 0.000000027 0.000000147 0.000000449 0.000000156 -0.000000658 0.000000679 -0.000000029 -0.000001104 0.000000366 -0.000000271 -0.000000823 0.000001266 0.000000053 0.000000072 -0.000000334 -0.000000045 0.000000596 -0.000000620 0.000000041 -0.000000306 -0.000000692 -0.000000278 0.000000383 0.000000753 0.000000327 0.000000311 0.000001371 0.000000454 0.000000942 0.000000537 0.000000448 0.000000429 0.000000478 0.000000256 0.000000410 0.000001181 0.000000426 0.000000149 0.000000254 0.000000124 0.000001228 0.000000302 0.000000505 0.000001550 0.000000342 0.000000501 0.000002140 0.000000164 0.000000761 0.000001460 0.000000818 0.000000701 0.000001281 -0.000000379 0.000000410 0.000001148 -0.000001029 0.000000121 0.000001261 -0.000000269 0.000000346 0.000000880 -0.000001589 -0.000000103 0.000001149 -0.000001091 0.000000081 0.000001105 -0.000000837 0.000000111 0.000001378 0.000000272 0.000000522 0.000000900 -0.000001505 -0.000000078 0.000000772 -0.000002131 -0.000000288 0.000001030 -0.000000772 0.000000155 0.000000697 -0.000002056 -0.000000278 378.24741919999974 AuxInfo=1/0/N:1;2;3;6;9;18;19;20;23;26;29;33;36;37;38;39;41;43;13;14;15;16;17;46;32;12;4;5;7;8;10;11;21;22;24;25;27;28;30;31;34;35;40;42;44;45/rA:46nC0C0C0H0H0C0H0H0C0H0H0S0F0F0F0F0F0C0C0C0H0H0C0H0H0C0H0H0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6249,1.4564,-2.7986;.7791,.4809,-1.8274;.4208,1.9404,-2.0362;-.4632,2.1392,-2.6475;.5818,2.6217,-1.1966;.9935,.1857,-3.3001;1.6502,-.6505,-3.554;.1284,.3266,-3.953;2.6527,1.1525,-1.912;2.8702,1.8088,-1.0655;3.3479,.3363,-2.1241;1.7712,2.99,-4.8616;.0928,2.6023,-5.0957;2.1942,1.7215,-5.9287;1.3073,4.3973,-4.0067;1.6028,3.8927,-6.1963;3.3839,3.5189,-4.8532;.7004,-.4027,-.6389;.4877,-1.5303,.8281;.896,-.0333,.8494;.1703,.6712,1.2813;1.9261,.1934,1.1633;-.5963,-1.149,-.2157;-.9386,-1.9473,-.8891;-1.426,-.5201,.1389;1.4693,-1.7135,-.3625;2.5418,-1.6097,-.1381;1.2695,-2.5549,-1.0409;.3141,-2.4321,2.01;1.2541,-2.4769,2.5941;-.4678,-2.015,2.6729;-.0407,-3.7104,1.5462;-.4141,-4.6068,2.5581;-.4344,-5.6029,2.0885;.3483,-4.6408,3.3593;-1.7727,-4.3017,3.1587;-2.7884,-3.7607,2.3623;-2.0445,-4.577,4.5016;-4.0517,-3.5021,2.8888;-2.5793,-3.5291,1.3156;-3.306,-4.3338,5.0443;-1.2594,-4.9871,5.1424;-4.2915,-3.798,4.2255;-4.8493,-3.0765,2.2774;-3.5276,-4.5452,6.0916;-5.5033,-3.5536,4.7389; Gaussian 16 GINC-EXP-1-54 TVU3 Template file ES64L-G16RevC.01 RwB97XD def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.24741919999974 AuxInfo=1/0/N:1;2;3;6;9;18;19;20;23;26;29;33;36;37;38;39;41;43;13;14;15;16;17;46;32;12;4;5;7;8;10;11;21;22;24;25;27;28;30;31;34;35;40;42;44;45/rA:46nC0C0C0H0H0C0H0H0C0H0H0S0F0F0F0F0F0C0C0C0H0H0C0H0H0C0H0H0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6249,1.4564,-2.7986;.7791,.4809,-1.8274;.4208,1.9404,-2.0362;-.4632,2.1392,-2.6475;.5818,2.6217,-1.1966;.9935,.1857,-3.3001;1.6502,-.6505,-3.554;.1284,.3266,-3.953;2.6527,1.1525,-1.912;2.8702,1.8088,-1.0655;3.3479,.3363,-2.1241;1.7712,2.99,-4.8616;.0928,2.6023,-5.0957;2.1942,1.7215,-5.9287;1.3073,4.3973,-4.0067;1.6028,3.8927,-6.1963;3.3839,3.5189,-4.8532;.7004,-.4027,-.6389;.4877,-1.5303,.8281;.896,-.0333,.8494;.1703,.6712,1.2813;1.9261,.1934,1.1633;-.5963,-1.149,-.2157;-.9386,-1.9473,-.8891;-1.426,-.5201,.1389;1.4693,-1.7135,-.3625;2.5418,-1.6097,-.1381;1.2695,-2.5549,-1.0409;.3141,-2.4321,2.01;1.2541,-2.4769,2.5941;-.4678,-2.015,2.6729;-.0407,-3.7104,1.5462;-.4141,-4.6068,2.5581;-.4344,-5.6029,2.0885;.3483,-4.6408,3.3593;-1.7727,-4.3017,3.1587;-2.7884,-3.7607,2.3623;-2.0445,-4.577,4.5016;-4.0517,-3.5021,2.8888;-2.5793,-3.5291,1.3156;-3.306,-4.3338,5.0443;-1.2594,-4.9871,5.1424;-4.2915,-3.798,4.2255;-4.8493,-3.0765,2.2774;-3.5276,-4.5452,6.0916;-5.5033,-3.5536,4.7389; Template file Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 1 2 2 2 3 3 6 6 9 9 12 12 12 12 12 18 18 18 19 19 19 19 20 20 23 23 26 26 29 29 29 32 33 33 33 36 36 37 37 38 38 39 39 41 41 43 2 3 6 9 12 3 6 18 4 5 7 8 10 11 13 14 15 16 17 20 23 26 20 23 26 29 21 22 24 25 27 28 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 43 45 46 1.6157 1.5051 1.5049 1.3909 2.5747 1.5172 1.5173 1.483 1.093 1.0932 1.0931 1.0929 1.093 1.093 1.7384 1.7108 1.7107 1.6201 1.6973 1.5459 1.5548 1.5446 1.5518 1.5524 1.5539 1.4968 1.0998 1.1004 1.0991 1.0998 1.1006 1.0991 1.1076 1.1067 1.4054 1.4025 1.1014 1.1065 1.5165 1.3995 1.3976 1.3928 1.0922 1.3947 1.0932 1.39 1.0913 1.3887 1.0912 1.3386 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 2 3 3 3 6 6 9 3 3 6 1 1 2 2 4 1 1 2 2 7 1 1 10 1 1 1 1 13 13 13 14 14 15 15 16 2 2 2 20 20 23 20 20 20 23 23 26 18 18 18 19 19 21 18 18 18 19 19 24 18 18 18 19 19 27 19 19 19 30 30 31 29 32 32 32 34 34 35 33 33 37 36 36 39 36 36 41 37 37 43 38 38 43 39 39 41 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 6 6 6 6 6 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 33 33 33 33 33 33 36 36 36 37 37 37 38 38 38 39 39 39 41 41 41 43 43 43 9 6 9 12 9 12 12 6 18 18 4 5 4 5 5 7 8 7 8 8 10 11 11 13 14 15 17 14 15 16 16 17 16 17 17 20 23 26 23 26 26 23 26 29 26 29 29 19 21 22 21 22 22 19 24 25 24 25 25 19 27 28 27 28 28 30 31 32 31 32 32 33 34 35 36 35 36 36 37 38 38 39 40 40 41 42 42 43 44 44 43 45 45 41 46 46 82.6302 96.0091 109.7857 105.0569 109.7504 105.0545 126.7909 94.9842 132.1382 132.0241 114.978 118.1407 116.2875 117.3245 115.8026 118.1186 114.9797 117.3318 116.2838 115.812 120.6343 120.6313 118.1689 85.4245 94.1408 94.2557 103.6292 89.3905 89.3669 85.009 85.6968 89.9541 85.7041 89.9331 85.9373 128.4924 123.2556 128.5048 87.6031 88.1401 87.6592 87.4785 87.5972 126.9306 87.417 126.7191 127.3945 73.9142 116.5939 116.2535 116.726 116.6721 111.9445 73.6532 116.2074 116.2628 116.8083 116.7745 112.2019 73.8928 116.2065 116.6623 116.6284 116.634 112.0332 110.0206 109.1419 108.4625 107.3947 110.5781 111.232 114.2331 105.9812 111.0203 113.3066 107.0792 109.524 109.6776 120.1763 121.0058 118.8058 120.9939 119.2316 119.771 121.0246 119.8328 119.1424 118.7155 121.569 119.7155 118.6721 121.5563 119.7687 121.784 119.0862 119.129 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 2 1 1 13 14 2 1 1 13 14 1 2 12 12 12 1 2 12 12 12 12 18 16 17 15 12 18 16 17 15 9 4 13 1 1 9 4 13 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 209.421 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 202.8788 170.4336 189.0537 188.3965 179.9873 203.0368 180.0633 180.0133 181.9232 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 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 9 9 9 6 6 9 9 12 12 3 3 9 9 12 12 2 2 3 3 6 6 12 12 3 3 3 3 6 6 6 6 9 9 9 9 6 6 18 18 3 3 18 18 3 3 3 6 6 6 2 2 2 23 23 23 26 26 26 2 2 2 20 20 20 26 26 26 2 2 2 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 20 20 20 26 26 26 29 29 29 20 20 20 23 23 23 29 29 29 20 20 20 23 23 23 26 26 26 19 30 31 29 29 29 32 32 34 34 35 35 33 33 38 38 33 33 37 37 36 36 40 40 36 36 42 42 37 37 44 44 38 38 45 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 29 29 29 32 32 32 33 33 33 33 33 33 36 36 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 41 18 18 18 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 3 3 3 3 6 6 6 6 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 32 32 32 33 33 33 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 41 43 43 43 43 43 43 43 43 20 23 26 4 5 4 5 4 5 7 8 7 8 7 8 10 11 10 11 10 11 10 11 13 14 15 17 13 14 15 17 13 14 15 17 4 5 4 5 7 8 7 8 20 23 26 20 23 26 19 21 22 19 21 22 19 21 22 19 24 25 19 24 25 19 24 25 19 27 28 19 27 28 19 27 28 18 21 22 18 21 22 18 21 22 18 24 25 18 24 25 18 24 25 18 27 28 18 27 28 18 27 28 30 31 32 30 31 32 30 31 32 33 33 33 34 35 36 37 38 37 38 37 38 39 40 39 40 41 42 41 42 43 44 43 44 43 45 43 45 41 46 41 46 39 46 39 46 54.2121 -179.2158 -53.0991 -62.4931 154.9727 -176.0073 41.4585 44.891 -97.6432 -154.9859 62.4924 -41.4426 176.0357 97.628 -44.8937 -94.47 94.3106 -42.3199 146.4608 -146.6419 42.1388 85.5427 -85.6767 -50.5431 -139.598 38.4788 129.4436 50.0958 -38.9592 139.1177 -129.9176 179.747 90.6921 -91.2311 -0.2663 61.106 -155.6041 -108.9985 34.2914 155.5817 -61.1051 -34.2959 109.0173 -33.3075 83.9238 -158.7344 160.0169 -82.7519 34.5899 175.9347 63.659 -71.8134 44.0253 -68.2504 156.2772 -43.7086 -155.9842 68.5433 -179.9288 67.7693 -67.6712 -44.0799 -156.3817 68.1778 44.1551 -68.1468 156.4127 -176.0089 71.7918 -63.8531 43.6426 -68.5567 155.7984 -44.0334 -156.2327 68.1224 -44.1167 67.9963 -155.8528 43.4015 155.5145 -68.3346 -179.8079 -67.6949 68.456 43.8726 155.43 -67.7512 -43.8338 67.7237 -155.4575 179.7179 -68.7246 68.0941 -43.4525 68.2265 -155.6432 44.1298 155.8088 -68.0609 -179.9108 -68.2319 67.8985 -58.0723 59.5265 -179.1395 -177.5444 -59.9455 61.3885 62.4953 -179.9058 -58.5718 -171.6337 67.6438 -51.5947 -167.2354 -51.3017 72.6386 33.3302 -147.9483 -84.7582 93.9634 158.0003 -23.2781 178.533 -2.1498 -0.2165 179.1007 -178.0613 2.0853 0.6775 -179.176 -0.3063 179.7343 -179.6198 0.4207 -0.5993 -179.9883 179.2551 -0.1339 0.3898 -179.9407 -179.65 0.0195 0.0568 -179.6126 179.457 -0.2124 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.01480 0.00083 0.00119 0.00203 0.00215 0.00333 0.00361 0.00671 0.01267 0.01440 0.01480 0.01504 0.01597 0.01680 0.01691 0.01771 0.01841 0.01848 0.01860 0.02085 0.02126 0.02361 0.02480 0.02556 0.02594 0.02610 0.02629 0.02801 0.02842 0.02963 0.03050 0.03069 0.03292 0.03318 0.03326 0.03377 0.03565 0.03607 0.03644 0.04222 0.04326 0.04455 0.04734 0.04758 0.04766 0.04870 0.05070 0.05558 0.05643 0.05723 0.05970 0.06232 0.06731 0.06926 0.07397 0.08672 0.08755 0.09768 0.10286 0.10324 0.10434 0.10496 0.10798 0.10905 0.11144 0.11604 0.11992 0.12256 0.12344 0.13177 0.13281 0.13326 0.13797 0.14313 0.14644 0.14962 0.15039 0.15130 0.16875 0.17471 0.17590 0.17875 0.18608 0.18864 0.19034 0.19778 0.20564 0.20927 0.22001 0.22411 0.23168 0.24433 0.25480 0.27115 0.27811 0.30145 0.30635 0.31721 0.32193 0.32550 0.32665 0.32906 0.33193 0.33319 0.33909 0.34224 0.34275 0.34393 0.34465 0.34574 0.34644 0.34669 0.34857 0.36100 0.36205 0.36329 0.36345 0.36507 0.36618 0.36655 0.36780 0.36829 0.36950 0.39124 0.40343 0.43118 0.44188 0.46520 0.49583 0.49782 0.53672 0.54681 R5 A1 A97 D13 D6 1 -0.52706 -0.25991 -0.21634 -0.18892 0.18887 D12 D7 D38 D43 D15 Angle between quadratic step and forces= 61.58 degrees. 1 2 0.00006295 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 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 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 3.05318 2.84417 2.84388 2.62847 4.86543 2.86717 2.86728 2.80254 2.06551 2.06584 2.06570 2.06532 2.06539 2.06547 3.28508 3.23288 3.23271 3.06153 3.20749 2.92132 2.93814 2.91889 2.93257 2.93357 2.93643 2.82853 2.07832 2.07954 2.07701 2.07836 2.07985 2.07703 2.09298 2.09140 2.65586 2.65026 2.08135 2.09091 2.86575 2.64462 2.64104 2.63205 2.06403 2.63551 2.06585 2.62665 2.06227 2.62426 2.06207 2.52958 1.44217 1.67567 1.91612 1.83359 1.91551 1.83355 2.21292 1.65779 2.30625 2.30426 2.00674 2.06194 2.02960 2.04770 2.02114 2.06156 2.00677 2.04783 2.02954 2.02130 2.10547 2.10541 2.06244 1.49094 1.64307 1.64507 1.80867 1.56016 1.55975 1.48369 1.49569 1.56999 1.49582 1.56963 1.49989 2.24262 2.15122 2.24283 1.52896 1.53833 1.52994 1.52679 1.52886 2.21536 1.52571 2.21167 2.22345 1.29005 2.03495 2.02901 2.03725 2.03631 1.95380 1.28549 2.02820 2.02917 2.03869 2.03810 1.95829 1.28967 2.02819 2.03614 2.03555 2.03565 1.95535 1.92022 1.90489 1.89303 1.87439 1.92995 1.94136 1.99374 1.84972 1.93767 1.97757 1.86888 1.91156 1.91424 2.09747 2.11195 2.07355 2.11174 2.08098 2.09040 2.11228 2.09148 2.07943 2.07198 2.12178 2.08943 2.07122 2.12156 2.09036 2.12553 2.07845 2.07919 3.65509 3.54090 2.97463 3.29961 3.28814 3.14137 3.54366 3.14270 3.14183 3.17516 0.94618 -3.12791 -0.92675 -1.09071 2.70478 -3.07191 0.72359 0.78350 -1.70420 -2.70501 1.09070 -0.72331 3.07240 1.70393 -0.78354 -1.64881 1.64603 -0.73862 2.55622 -2.55938 0.73546 1.49300 -1.49534 -0.88214 -2.43644 0.67158 2.25922 0.87434 -0.67997 2.42806 -2.26749 3.13718 1.58288 -1.59228 -0.00465 1.06650 -2.71580 -1.90238 0.59850 2.71541 -1.06649 -0.59858 1.90271 -0.58132 1.46475 -2.77044 2.79282 -1.44429 0.60371 3.07064 1.11106 -1.25338 0.76839 -1.19119 2.72755 -0.76286 -2.72244 1.19631 -3.14035 1.18280 -1.18108 -0.76934 -2.72938 1.18993 0.77065 -1.18939 2.72992 -3.07193 1.25300 -1.11445 0.76171 -1.19654 2.71919 -0.76853 -2.72678 1.18896 -0.76998 1.18676 -2.72014 0.75750 2.71424 -1.19266 -3.13824 -1.18150 1.19478 0.76572 2.71277 -1.18248 -0.76504 1.18200 -2.71325 3.13667 -1.19947 1.18847 -0.75839 1.19078 -2.71649 0.77021 2.71938 -1.18789 -3.14004 -1.19087 1.18505 -1.01355 1.03893 -3.12657 -3.09873 -1.04625 1.07143 1.09075 -3.13995 -1.02227 -2.99557 1.18061 -0.90050 -2.91881 -0.89538 1.26778 0.58172 -2.58218 -1.47931 1.63997 2.75763 -0.40628 3.11599 -0.03752 -0.00378 3.12590 -3.10776 0.03639 0.01182 -3.12721 -0.00535 3.13695 -3.13496 0.00734 -0.01046 -3.14139 3.12859 -0.00234 0.00680 -3.14056 -3.13548 0.00034 0.00099 -3.13483 3.13212 -0.00371 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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3.767813 3.970247 3.960627 4.263765 4.808078 4.458343 4.862069 5.033089 5.352144 6.895491 6.281519 7.412621 6.988436 8.293479 8.023148 2.267224 2.271063 2.476606 2.296188 3.577019 1.099821 1.825157 0.000000 4.000874 2.727188 4.153477 4.878372 4.503052 3.530285 3.368677 4.341807 3.466280 3.855238 3.291482 6.515745 6.551591 6.580793 7.116724 8.091956 7.156101 1.544611 1.553892 2.149563 3.174372 2.484580 2.146401 2.475923 3.171518 0.000000 4.161780 3.214296 4.550258 5.420461 4.781987 3.952131 3.658330 4.911942 3.284683 3.557268 2.895012 6.637956 6.951001 6.689484 7.250838 8.237729 7.017440 2.258017 2.271339 2.483770 3.583543 2.307428 3.172697 3.576502 4.124023 1.100610 0.000000 4.393938 3.174164 4.681740 5.255262 5.224442 3.562521 3.176063 4.252723 4.051773 4.648050 3.721842 6.752410 6.665038 6.559999 7.558472 8.262025 7.476355 2.262192 2.270225 3.173539 4.124181 3.583692 2.477680 2.295247 3.577450 1.099119 1.824014 0.000000 6.321520 4.840161 5.958352 6.572103 5.991266 5.959221 5.993101 6.572823 5.805220 5.829017 5.827444 8.873576 8.711179 9.154796 9.155743 10.440635 9.588636 3.359212 1.496794 2.727623 3.190937 3.195067 2.725580 3.195148 3.191295 2.734951 3.202092 3.199359 0.000000 6.685053 5.340743 6.453419 7.192428 6.388863 6.472981 6.425851 7.210464 5.952637 5.862742 5.878768 9.259647 9.288664 9.547180 9.530373 10.861129 9.795325 3.880863 2.145273 3.023818 3.578906 3.103083 3.616891 4.149787 4.127884 3.061180 3.142484 3.635844 1.107560 0.000000 6.809405 5.294983 6.213763 6.750077 6.129791 6.531182 6.717316 7.052741 6.386876 6.303922 6.565068 9.318330 9.054544 9.748630 9.427921 10.855921 10.104580 3.864237 2.133449 3.018677 3.091808 3.589766 3.018363 3.593634 3.094163 3.613524 4.138118 4.135502 1.106719 1.784490 0.000000 6.953274 5.442449 6.706605 7.209919 6.928705 6.303706 6.183375 6.824012 6.546886 6.764322 6.428841 9.446571 9.164203 9.506566 9.919013 10.975187 10.244213 4.032975 2.355412 3.858041 4.394709 4.388018 3.158138 3.137716 3.751978 3.148219 3.730842 3.121684 1.405420 2.072709 2.080048 0.000000 8.343552 6.822093 8.041829 8.521072 8.206211 7.698639 7.567783 8.187021 7.909286 8.067026 7.778827 10.841501 10.526567 10.903062 11.275362 12.367260 11.635288 5.397910 3.642984 5.055030 5.461615 5.519391 4.436634 4.385331 4.855655 4.522030 4.998923 4.471864 2.357990 2.705632 2.594956 1.402458 0.000000 8.829433 7.336167 8.639797 9.075769 8.914563 8.036475 7.791644 8.483837 8.436230 8.706396 8.205268 11.269681 10.918585 11.172840 11.840134 12.765370 12.082005 5.980680 4.361787 5.858854 6.354649 6.326525 5.017245 4.741658 5.533384 4.975893 5.455380 4.689015 3.258912 3.588654 3.635364 2.007620 1.101402 0.000000 8.759356 7.302012 8.510557 9.094403 8.576478 8.249871 8.087729 8.842701 8.164552 8.218060 7.989837 11.306486 11.136195 11.408504 11.698952 12.872620 11.968371 5.837067 4.012744 5.275341 5.706793 5.539075 5.085836 5.192289 5.522592 4.866030 5.121614 4.955950 2.588504 2.467495 2.834128 2.074701 1.106464 1.775718 0.000000 8.954851 7.365167 8.412052 8.769882 8.511570 8.337003 8.373018 8.695467 8.662830 8.760064 8.697132 11.404037 10.921520 11.601547 11.683393 12.886341 12.326536 5.978298 4.268755 5.538461 5.659481 6.153745 4.765489 4.756365 4.851731 5.441397 6.060587 5.472007 3.028168 3.579127 2.677317 2.439175 1.516489 2.151566 2.157318 0.000000 8.563346 6.947769 7.883456 8.081622 8.047369 7.870244 8.023525 8.068248 8.486156 8.648066 8.635281 10.887864 10.218139 11.118522 11.130663 12.292547 11.964706 5.696930 4.249924 5.455060 5.437303 6.268886 4.274626 4.157092 4.159417 5.453831 6.268174 5.431619 3.393368 4.247764 2.920513 2.866781 2.528209 3.001623 3.407000 1.399471 0.000000 10.156778 8.579683 9.554982 9.935623 9.549310 9.632279 9.693346 10.012350 9.799251 9.794145 9.854899 12.628839 12.174495 12.900749 12.812639 14.123870 13.510153 7.168260 5.402746 6.529213 6.543626 7.047411 6.008447 6.098995 5.989460 6.648815 7.166996 6.766905 4.046192 4.350791 3.520505 3.674328 2.537021 3.076990 2.652238 1.397576 2.407609 0.000000 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5.499593 4.365254 4.825684 3.823466 4.311954 4.035755 2.430527 2.790924 1.394652 2.427728 3.883126 0.000000 10.625362 9.090232 10.116642 10.587719 10.073149 10.154337 10.143915 10.624849 10.137277 10.088427 10.117737 13.149060 12.815837 13.397844 13.355199 14.683635 13.922117 7.634201 5.797910 6.900464 6.997768 7.267605 6.624189 6.761783 6.709418 6.961826 7.330737 7.109431 4.337743 4.371799 3.944442 4.005968 2.745484 3.222690 2.425693 2.160652 3.401596 1.093203 3.883422 4.302590 2.150602 0.000000 10.580699 8.980922 9.713118 9.856135 9.714006 10.021838 10.282558 10.170334 10.507051 10.522393 10.759692 12.861081 12.127257 13.252815 12.894896 14.230372 13.959671 7.753014 6.286988 7.244404 6.967731 7.997883 6.355779 6.389501 5.971223 7.653919 8.397832 7.759199 5.290131 5.929564 4.495570 5.025487 4.297540 4.764571 4.794596 2.781370 2.394213 2.394165 1.389964 3.386998 1.388697 3.383492 0.000000 9.393005 7.821930 8.458774 8.408033 8.604404 8.711478 9.062770 8.670430 9.576788 9.727864 9.910338 11.471590 10.537329 11.830958 11.543425 12.728031 12.733064 6.815614 5.742387 6.656472 6.342963 7.605169 5.293263 5.157019 4.777739 6.982254 7.912909 6.980178 5.210274 6.140861 4.525525 4.904966 4.700176 5.090077 5.534629 3.426765 2.173108 3.881402 1.091304 2.506555 3.408457 4.974469 2.150988 0.000000 11.899761 10.320830 11.122733 11.421153 11.016865 11.446726 11.619630 11.747109 11.606815 11.512169 11.772872 14.311817 13.760428 14.713888 14.329013 15.764254 15.250854 8.963035 7.274466 8.210173 8.001526 8.745579 7.740073 7.885529 7.486804 8.639686 9.179560 8.823050 5.990284 6.274948 5.239458 5.789308 4.709940 5.168260 4.743126 3.426515 3.881951 2.174546 3.408931 4.974142 1.091201 2.498214 2.150335 4.295525 0.000000 11.520680 9.942906 10.544285 10.600394 10.506872 10.991718 11.330159 11.059876 11.528324 11.513570 11.856516 13.707852 12.881388 14.173066 13.641344 15.017401 14.866471 8.794010 7.435138 8.274801 7.873591 9.056519 7.376233 7.422297 6.854631 8.833377 9.606659 8.959615 6.522799 7.170884 5.656145 6.329142 5.636106 6.075981 6.109562 4.119966 3.614117 3.614857 2.352193 4.502186 2.351611 4.497620 1.338597 2.591168 2.591616 0.000000 0.5461744 0.0490433 0.0471249 1 -1768.57419543 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.76D-14 1.00D-09 XBig12= 1.06D+02 3.76D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.76D-14 1.00D-09 XBig12= 1.12D+01 3.61D-01. 138 vectors produced by pass 2 Test12= 3.76D-14 1.00D-09 XBig12= 3.51D-01 5.74D-02. 138 vectors produced by pass 3 Test12= 3.76D-14 1.00D-09 XBig12= 4.12D-03 1.01D-02. 138 vectors produced by pass 4 Test12= 3.76D-14 1.00D-09 XBig12= 5.56D-05 9.33D-04. 138 vectors produced by pass 5 Test12= 3.76D-14 1.00D-09 XBig12= 3.77D-07 6.59D-05. 134 vectors produced by pass 6 Test12= 3.76D-14 1.00D-09 XBig12= 2.33D-09 4.31D-06. 49 vectors produced by pass 7 Test12= 3.76D-14 1.00D-09 XBig12= 1.15D-11 4.00D-07. 3 vectors produced by pass 8 Test12= 3.76D-14 1.00D-09 XBig12= 5.81D-14 3.44D-08. 3 vectors produced by pass 9 Test12= 3.76D-14 1.00D-09 XBig12= 3.02D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 1017 with 141 vectors. Isotropic polarizability for W= 0.000000 279.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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43 44 45 46 C C C H H C H H C H H S F F F F F C C C H H C H H C H H C H H O C H H C C C C H C H C H H F -0.115906 -0.259715 0.095347 0.094239 0.097507 0.095150 0.097539 0.094412 0.083202 0.138855 0.138759 1.377536 -0.455895 -0.453915 -0.453895 -0.353445 -0.444589 -0.153278 -0.300590 0.068473 0.052097 0.052385 0.080725 0.053785 0.050580 0.066344 0.049737 0.050165 0.321630 0.020771 0.026004 -0.423143 0.304636 0.061157 0.027250 -0.163105 -0.025085 -0.032522 -0.093514 0.034892 -0.096706 0.036022 0.285621 0.045882 0.046339 -0.221741 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 13 14 15 16 17 18 19 20 23 26 29 32 33 36 37 38 39 41 43 46 C C C C C S F F F F F C C C C C C O C C C C C C C F -0.115906 -0.259715 0.287093 0.287101 0.360816 1.377536 -0.455895 -0.453915 -0.453895 -0.353445 -0.444589 -0.153278 -0.300590 0.172955 0.185090 0.166246 0.368405 -0.423143 0.393043 -0.163105 0.009807 0.003500 -0.047632 -0.050367 0.285621 -0.221741 0.00000 285.948 -3.193 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