Gaussian 16 GINC-EXP-9-44 TVU3 Title Card Required ES64L-G16RevC.01 7-Mar-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 48 48 (5D, 7F) def2SVP RwB97XD def2SVP FTS # opt=(tight,ts,modredundant,noeigen,recalc=25,gdiis) freq wb97xd scrf=(solvent=dimethylsulfoxide) nosymm def2svp 397.2458223999997 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;48;32;12;4;5;7;8;10;11;21;22;24;25;27;28;30;31;34;35;40;42;44;45;47/rA:48nC0C0C0H0H0C0H0H0C0H0H0S0F0F0F0F0F0C0C0C0H0H0C0H0H0C0H0H0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8872,1.3841,-.5247;2.2647,-.0301,-.1162;2.5513,1.0679,.9039;1.681,1.5859,1.3142;3.3764,.8978,1.6004;1.5926,.906,-1.1164;1.591,.5968,-2.1646;.6921,1.4189,-.7697;3.9023,.52,-.9376;4.754,.3135,-.2847;3.9526,.1778,-1.9744;2.8716,3.9768,-.7252;4.4752,4.2834,-1.4975;3.5639,4.2361,.8047;2.1535,3.9703,-2.2725;2.7182,5.5808,-.7967;1.3422,3.9421,-.0212;2.286,-1.5143,-.0047;2.216,-3.3636,.1796;3.2722,-2.3994,.788;3.2653,-2.2859,1.8813;4.2943,-2.4733,.3868;1.132,-2.343,.6209;.184,-2.3543,.0636;.9773,-2.2226,1.7022;2.3387,-2.559,-1.142;3.2927,-2.6421,-1.6839;1.4749,-2.5898,-1.822;2.1739,-4.8528,.3257;1.3389,-5.27,-.2702;3.1126,-5.2817,-.0738;2.0118,-5.1621,1.6871;2.1917,-6.5187,1.9944;1.8019,-6.653,3.0157;1.5853,-7.1611,1.3283;3.6429,-6.9559,1.944;4.6596,-6.0622,2.2991;3.99,-8.2576,1.5718;5.9958,-6.4555,2.2893;4.3977,-5.039,2.577;5.3215,-8.6724,1.5651;3.2102,-8.9651,1.2781;6.3053,-7.7606,1.9248;6.7964,-5.7653,2.5606;5.6023,-9.6865,1.276;7.5869,-8.1467,1.9142;3.7239,5.0167,1.2465;3.9252,5.877,1.5784; g16 Output=DualBCP_TS_DMSO_HF_Right.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 Title Card Required Add virtual bond connecting atoms S12 and C1 Dist= 4.91D+00. Add virtual bond connecting atoms F17 and H4 Dist= 5.16D+00. Add virtual bond connecting atoms F17 and H8 Dist= 5.12D+00. 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 R51 R52 R53 R54 1 1 1 1 1 2 2 2 3 3 4 6 6 8 9 9 12 12 12 12 12 14 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 47 2 3 6 9 12 3 6 18 4 5 17 7 8 17 10 11 13 14 15 16 17 47 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 48 1.5982 1.5013 1.5015 1.3956 2.6005 1.5259 1.5258 1.4886 1.0928 1.093 2.7294 1.0928 1.0929 2.7109 1.0928 1.093 1.8061 1.6992 1.7058 1.613 1.6839 0.9112 1.5441 1.5524 1.5452 1.5542 1.5528 1.5522 1.4969 1.0992 1.1005 1.0997 1.099 1.1003 1.0997 1.1074 1.1067 1.4055 1.4025 1.1014 1.1064 1.5165 1.3994 1.3976 1.3928 1.0922 1.3946 1.0932 1.3899 1.0913 1.3887 1.0912 1.3386 0.9438 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A97 A98 A99 A100 A101 A102 A103 A104 2 2 3 3 3 6 6 9 1 3 3 6 1 1 2 2 4 3 1 1 2 2 7 6 1 1 10 1 1 1 1 13 13 13 14 14 15 15 16 12 4 4 8 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 1 2 2 2 2 3 3 3 3 3 4 6 6 6 6 6 8 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 14 17 17 17 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 12 6 9 12 9 12 12 18 6 18 18 4 5 4 5 5 17 7 8 7 8 8 17 10 11 11 13 14 15 17 14 15 16 16 17 16 17 17 47 8 12 12 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 79.1135 154.1001 96.6085 108.2931 106.3798 108.2659 106.3738 126.7864 153.6144 94.5648 131.6564 131.8433 115.8211 118.0527 116.2598 117.1174 115.8352 108.9296 117.993 115.8461 117.1201 116.2898 115.8384 109.0778 120.4743 120.5306 118.1439 101.3568 94.6053 93.9398 87.2889 89.8466 89.2262 84.0648 85.8061 89.8152 85.6141 89.8202 87.287 129.7096 50.3109 96.2926 96.9815 128.2563 123.4907 128.2755 87.8171 88.1986 87.7651 87.4448 87.5913 126.7335 87.5025 127.3364 126.9441 73.7777 116.5806 116.3888 116.691 116.5398 112.0452 73.5862 116.2394 116.2731 116.8094 116.735 112.2338 73.8023 116.3014 116.5701 116.6641 116.7346 111.9847 110.0895 109.0537 108.4656 107.4152 110.5722 111.2334 114.2227 106.0053 111.0675 113.2268 107.0653 109.5272 109.6993 120.177 121.0004 118.8096 120.9877 119.2494 119.7596 121.024 119.8128 119.163 118.722 121.5658 119.7122 118.6707 121.557 119.7696 121.7818 119.0871 119.1303 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate 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 A105 A106 A107 A108 A109 A110 A111 A112 1 13 14 14 1 13 14 14 12 12 12 47 12 12 12 47 16 17 15 48 16 17 15 48 13 1 1 16 13 1 1 16 -1 -1 -1 -1 -2 -2 -2 -2 185.4216 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 188.6457 188.5451 173.3308 179.5339 180.3658 179.2285 185.4895 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 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 9 12 6 6 9 9 12 12 3 3 9 9 12 12 2 2 3 3 6 6 12 12 2 2 2 2 3 3 3 3 6 6 6 6 9 9 9 9 6 6 18 18 3 3 18 18 1 1 1 3 3 3 6 6 6 1 2 5 3 3 1 2 7 6 6 1 13 16 17 1 1 14 14 15 15 16 16 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 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 6 6 6 8 8 12 12 12 12 12 12 12 12 12 12 12 12 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 2 2 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 12 12 12 12 3 3 3 3 6 6 6 6 18 18 18 18 18 18 18 18 18 4 4 4 17 17 8 8 8 17 17 14 14 14 14 17 17 17 17 17 17 17 17 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 18 18 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 13 14 15 17 4 5 4 5 7 8 7 8 20 23 26 20 23 26 20 23 26 17 17 17 8 12 17 17 17 4 12 47 47 47 47 4 8 4 8 4 8 4 8 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 0.2394 -179.7939 -60.6758 155.5766 -172.4295 43.823 48.5837 -95.1639 -155.6031 60.6963 -43.8269 172.4726 95.1323 -48.5682 -95.3793 95.3784 -43.5349 147.2228 -147.23 43.5277 84.6389 -84.6034 179.6334 88.8634 -90.3651 -0.7324 128.516 37.746 -141.4825 -51.8498 -129.2804 139.9497 -39.2789 50.3538 -0.4074 -91.1774 89.5941 179.2267 61.1953 -155.8081 -103.9831 39.0134 155.7288 -61.2191 -39.137 103.9151 61.7838 179.4008 -63.0495 -38.0053 79.6117 -162.8386 162.0113 -80.3718 37.178 -26.6599 -98.6243 117.902 78.3751 -15.4896 27.5029 99.4822 -116.9896 -78.6184 13.7813 -175.5143 83.1042 -0.9559 -88.2491 25.7916 -24.8782 -68.8277 -119.4975 119.7444 69.0746 -154.6379 154.6924 176.387 64.2069 -71.5812 44.0754 -68.1047 156.1072 -43.7557 -155.9359 68.2761 179.9525 67.6806 -67.8631 -44.1775 -156.4493 68.007 44.1037 -68.1681 156.2882 -176.3365 71.4723 -64.096 43.819 -68.3722 156.0596 -44.0657 -156.2569 68.1749 -44.0743 67.9695 -155.9194 43.5312 155.5749 -68.3139 179.522 -68.4343 67.6769 43.8328 155.3976 -67.7786 -43.8654 67.6994 -155.4768 179.8002 -68.6351 68.1888 -43.4852 68.258 -155.5228 44.0602 155.8033 -67.9775 -179.3232 -67.58 68.6391 -176.6258 -59.0144 62.2703 63.4203 -178.9683 -57.6836 -56.9157 60.6958 -178.0196 -169.3351 69.8591 -49.4021 -166.6026 -50.6478 73.2978 32.8788 -148.4456 -85.1916 93.4839 157.5692 -23.7553 178.4724 -2.1844 -0.2319 179.1113 -178.0034 2.1442 0.6899 -179.1625 -0.2999 179.756 -179.6398 0.4161 -0.5998 179.9987 179.2536 -0.148 0.3959 -179.9356 -179.659 0.0096 0.0478 -179.6206 179.4604 -0.208 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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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 48 1.00e+00 60 F Berny optimization. saddle point Step number 94 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03199 -0.00361 -0.00274 0.00138 0.00144 0.00252 0.00282 0.00413 0.00510 0.00608 0.00763 0.00807 0.01122 0.01464 0.01490 0.01558 0.01609 0.01810 0.01849 0.01857 0.01946 0.02112 0.02153 0.02197 0.02209 0.02321 0.02354 0.02405 0.02421 0.02480 0.02540 0.02588 0.02610 0.02612 0.02849 0.02908 0.03156 0.03293 0.03317 0.03369 0.03564 0.03586 0.03719 0.03740 0.03863 0.04172 0.04423 0.04494 0.04732 0.04775 0.04782 0.04916 0.05028 0.05222 0.05979 0.06028 0.06258 0.06283 0.06684 0.07429 0.07636 0.07948 0.08809 0.09240 0.09485 0.09925 0.10334 0.10429 0.10622 0.10687 0.10782 0.10912 0.11157 0.11542 0.11871 0.12310 0.13309 0.13357 0.13707 0.14652 0.14766 0.15016 0.15200 0.17266 0.17648 0.17702 0.18899 0.19304 0.19739 0.19821 0.20739 0.20917 0.21338 0.22361 0.22750 0.22941 0.24075 0.25053 0.26512 0.27080 0.27928 0.28212 0.30635 0.30750 0.30834 0.31648 0.31749 0.32236 0.32597 0.32915 0.33232 0.33932 0.33960 0.34290 0.34467 0.34535 0.34622 0.34679 0.34704 0.34882 0.36229 0.36540 0.36631 0.36643 0.36680 0.36789 0.36833 0.36936 0.39151 0.40377 0.43200 0.44246 0.46002 0.46494 0.49599 0.49804 0.53714 0.53872 D150 D152 D145 D144 D149 1 0.24842 0.24486 -0.22697 -0.21835 0.21563 D151 D47 A80 D146 D148 1 2 0.00000628 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 R51 R52 R53 R54 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 A107 A108 A109 A110 A111 A112 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 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 2.95529 2.81277 2.81374 2.67163 5.28660 2.92790 2.92763 2.83186 2.06402 2.06449 9.12483 2.06476 2.06177 8.05712 2.06477 2.06520 3.24432 3.60168 3.11809 3.03577 3.19611 2.75483 2.91561 2.92385 2.91754 2.93828 2.93582 2.93397 2.82905 2.07710 2.07906 2.07822 2.07672 2.07881 2.07809 2.09276 2.09134 2.65558 2.65011 2.08138 2.09090 2.86552 2.64449 2.64109 2.63212 2.06397 2.63540 2.06577 2.62663 2.06226 2.62430 2.06207 2.52964 1.82614 1.26096 2.76074 1.71341 1.84550 1.79583 1.84356 1.94138 2.24747 2.83616 1.62536 2.27071 2.27167 2.02078 2.05925 2.02003 2.03088 2.04811 1.31497 2.06136 2.02632 2.03027 2.01359 2.04735 1.27239 2.09416 2.09446 2.05751 1.49527 1.39373 1.90033 1.79473 1.55535 1.56756 1.48651 1.43639 1.56068 1.54983 1.57526 1.49761 2.11116 0.48707 0.54526 1.01684 2.22721 2.16701 2.23062 1.53826 1.54107 1.53737 1.52688 1.52819 2.21416 1.52803 2.21963 2.21551 1.28378 2.03350 2.03287 2.03639 2.03442 1.95721 1.28232 2.03003 2.03080 2.03794 2.03674 1.95902 1.28440 2.03202 2.03357 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-0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.95529 2.81277 2.81374 2.67163 5.28660 2.92790 2.92763 2.83186 2.06402 2.06449 9.12483 2.06476 2.06177 8.05713 2.06477 2.06520 3.24432 3.60168 3.11809 3.03577 3.19611 2.75483 2.91561 2.92385 2.91754 2.93828 2.93582 2.93397 2.82905 2.07710 2.07906 2.07822 2.07672 2.07881 2.07809 2.09276 2.09134 2.65558 2.65011 2.08138 2.09090 2.86552 2.64449 2.64109 2.63212 2.06397 2.63540 2.06577 2.62663 2.06226 2.62430 2.06207 2.52964 1.82614 1.26096 2.76074 1.71341 1.84550 1.79583 1.84356 1.94138 2.24747 2.83616 1.62536 2.27071 2.27167 2.02078 2.05925 2.02003 2.03088 2.04811 1.31497 2.06136 2.02632 2.03027 2.01359 2.04735 1.27239 2.09416 2.09446 2.05751 1.49527 1.39373 1.90033 1.79473 1.55535 1.56756 1.48651 1.43639 1.56068 1.54983 1.57526 1.49761 2.11116 0.48707 0.54526 1.01683 2.22721 2.16701 2.23062 1.53826 1.54107 1.53737 1.52688 1.52819 2.21416 1.52803 2.21963 2.21551 1.28378 2.03350 2.03287 2.03639 2.03442 1.95721 1.28232 2.03003 2.03080 2.03794 2.03674 1.95902 1.28440 2.03202 2.03357 2.03611 2.03713 1.95579 1.91942 1.90565 1.89236 1.87483 1.92970 1.94189 1.99418 1.84970 1.93804 1.97779 1.86860 1.91119 1.91428 2.09809 2.11115 2.07369 2.11146 2.08133 2.09034 2.11238 2.09109 2.07971 2.07218 2.12163 2.08937 2.07106 2.12153 2.09055 2.12553 2.07841 2.07923 2.98177 3.29000 3.29406 3.26444 3.45159 3.08808 3.17309 3.26498 0.00357 -2.88964 -0.98925 2.73605 -2.88918 0.83612 1.00204 -1.55584 -2.73462 0.97908 -0.83309 2.88061 1.67555 -0.89393 -1.71951 1.71717 -0.81739 2.61929 -2.62250 0.81418 1.30461 -1.54190 0.79565 -0.77296 2.33714 -2.29243 0.10122 -1.46739 1.64271 -2.98686 1.91992 0.35131 -2.82178 -1.16816 -2.04094 2.67364 -0.49946 1.15416 1.04520 -2.72628 -1.62371 0.88800 2.72867 -1.05465 -0.88601 1.61385 1.08833 -3.13120 -1.06505 -0.79842 1.26523 -2.95181 2.98019 -1.23935 0.82680 -0.48139 -1.69754 2.08034 1.70416 -1.76925 1.00420 2.21982 -1.57000 -1.56614 -1.76614 1.04495 -0.45188 -1.93970 2.84517 0.46901 0.64927 -0.91778 -0.73753 2.37919 2.55945 -2.35455 -2.17430 3.09480 1.13866 -1.23439 0.77062 -1.18552 2.72461 -0.76769 -2.72382 1.18631 -3.14046 1.18505 -1.18422 -0.77185 -2.72953 1.18439 0.77028 -1.18740 2.72652 -3.09588 1.23106 -1.13867 0.76893 -1.18732 2.72614 -0.77030 -2.72654 1.18692 -0.76709 1.18547 -2.71915 0.76274 2.71529 -1.18932 3.13713 -1.19350 1.18507 0.76479 2.71263 -1.18406 -0.76520 1.18264 -2.71405 3.13980 -1.19554 1.19095 -0.76194 1.18924 -2.71474 0.76669 2.71787 -1.18612 -3.13535 -1.18417 1.19503 -3.08161 -1.02860 1.08977 1.10748 -3.12270 -1.00433 -0.99048 1.06252 -3.10229 -2.99669 1.18106 -0.90077 -2.90994 -0.88668 1.27700 0.57753 -2.58854 -1.48336 1.63376 2.75411 -0.41195 3.11328 -0.03946 -0.00436 3.12608 -3.10507 0.03880 0.01238 -3.12693 -0.00527 3.13758 -3.13565 0.00720 -0.01050 3.14139 3.12883 -0.00246 0.00727 -3.14010 -3.13555 0.00027 0.00051 -3.13531 3.13199 -0.00383 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000039 0.000006 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.055210e-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 R51 R52 R53 R54 1 1 1 1 1 2 2 2 3 3 4 6 6 8 9 9 12 12 12 12 12 14 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 47 2 3 6 9 12 3 6 18 4 5 17 7 8 17 10 11 13 14 15 16 17 47 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 48 1.5639 1.4885 1.489 1.4138 2.7975 1.5494 1.5492 1.4986 1.0922 1.0925 4.8287 1.0926 1.091 4.2636 1.0926 1.0929 1.7168 1.9059 1.65 1.6065 1.6913 1.4578 1.5429 1.5472 1.5439 1.5549 1.5536 1.5526 1.4971 1.0992 1.1002 1.0997 1.099 1.1001 1.0997 1.1074 1.1067 1.4053 1.4024 1.1014 1.1065 1.5164 1.3994 1.3976 1.3929 1.0922 1.3946 1.0932 1.39 1.0913 1.3887 1.0912 1.3386 0.9664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A97 A98 A99 A100 A101 A102 A103 A104 2 2 3 3 3 6 6 9 1 3 3 6 1 1 2 2 4 3 1 1 2 2 7 6 1 1 10 1 1 1 1 13 13 13 14 14 15 15 16 12 4 4 8 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 1 2 2 2 2 3 3 3 3 3 4 6 6 6 6 6 8 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 14 17 17 17 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 12 6 9 12 9 12 12 18 6 18 18 4 5 4 5 5 17 7 8 7 8 8 17 10 11 11 13 14 15 17 14 15 16 16 17 16 17 17 47 8 12 12 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 72.2478 158.1788 98.1712 105.7395 102.8936 105.6283 111.233 128.7706 162.5001 93.1263 130.102 130.1571 115.7819 117.9865 115.7393 116.3609 117.348 75.3425 118.1074 116.0998 116.3258 115.3705 117.3044 72.9028 119.9865 120.0038 117.8868 85.6724 79.8549 108.8807 102.8306 89.1152 89.8149 85.1706 82.2992 89.4201 88.7985 90.2556 85.8067 120.9608 27.9071 31.2412 58.2604 127.6096 124.1603 127.8051 88.1359 88.297 88.0847 87.4837 87.5588 126.8622 87.5498 127.1754 126.9396 73.5551 116.5112 116.4747 116.6768 116.5636 112.14 73.4715 116.3124 116.3563 116.7655 116.6966 112.2436 73.5906 116.4262 116.5152 116.6602 116.7187 112.0583 109.9746 109.1856 108.4244 107.4199 110.5636 111.2622 114.2582 105.9802 111.0416 113.319 107.0626 109.5029 109.6799 120.2118 120.96 118.8137 120.9777 119.2514 119.7679 121.0307 119.8106 119.1586 118.7269 121.5607 119.7124 118.6627 121.5548 119.7799 121.784 119.0842 119.1309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A105 A106 A107 A108 A109 A110 A111 1 13 14 14 1 13 14 12 12 12 47 12 12 12 16 17 15 48 16 17 15 13 1 1 16 13 1 1 -1 -1 -1 -1 -2 -2 -2 170.8431 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 188.503 188.7356 187.0388 197.7615 176.9339 181.8049 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 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 9 12 6 6 9 9 12 12 3 3 9 9 12 12 2 2 3 3 6 6 12 12 2 2 2 2 3 3 3 3 6 6 6 6 9 9 9 9 6 6 18 18 3 3 18 18 1 1 1 3 3 3 6 6 6 1 2 5 3 3 1 2 7 6 6 1 13 16 17 1 1 14 14 15 15 16 16 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 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 6 6 6 8 8 12 12 12 12 12 12 12 12 12 12 12 12 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 2 2 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 12 12 12 12 3 3 3 3 6 6 6 6 18 18 18 18 18 18 18 18 18 4 4 4 17 17 8 8 8 17 17 14 14 14 14 17 17 17 17 17 17 17 17 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 18 18 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 13 14 15 17 4 5 4 5 7 8 7 8 20 23 26 20 23 26 20 23 26 17 17 17 8 12 17 17 17 4 12 47 47 47 47 4 8 4 8 4 8 4 8 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 0.205 -165.5644 -56.6796 156.7642 -165.5379 47.9059 57.4127 -89.1435 -156.6821 56.0974 -47.7326 165.0468 96.0022 -51.2184 -98.5206 98.3865 -46.8328 150.0743 -150.258 46.649 74.7489 -88.3441 45.5878 -44.2866 133.9085 -131.3461 5.7996 -84.0749 94.1203 -171.1343 110.0032 20.1287 -161.6761 -66.9308 -116.9374 153.1881 -28.6167 66.1287 59.8856 -156.2041 -93.032 50.8783 156.3415 -60.4272 -50.7646 92.4666 62.3566 -179.405 -61.0234 -45.7463 72.492 -169.1263 170.7521 -71.0095 47.3721 -27.5816 -97.2616 119.1948 97.6412 -101.3704 57.5365 127.1867 -89.9542 -89.7333 -101.1921 59.8712 -25.8906 -111.1367 163.0164 26.8724 37.2002 -52.585 -42.2572 136.3176 146.6454 -134.9059 -124.5781 177.3191 65.2407 -70.7253 44.1532 -67.9252 156.1088 -43.9851 -156.0636 67.9705 -179.935 67.8983 -67.8508 -44.2239 -156.3906 67.8603 44.1337 -68.033 156.2178 -177.3809 70.5345 -65.241 44.0564 -68.0282 156.1963 -44.1347 -156.2192 68.0052 -43.9508 67.9222 -155.796 43.7019 155.5749 -68.1433 179.7446 -68.3825 67.8994 43.8192 155.4225 -67.8418 -43.8429 67.7604 -155.5038 179.8973 -68.4994 68.2364 -43.6557 68.1386 -155.5434 43.928 155.7223 -67.9597 -179.6423 -67.8481 68.47 -176.5632 -58.9347 62.4392 63.4537 -178.9178 -57.544 -56.7508 60.8777 -177.7484 -171.6973 67.6697 -51.6105 -166.7272 -50.8029 73.1664 33.0903 -148.3118 -84.9902 93.6077 157.7994 -23.6027 178.3782 -2.261 -0.2496 179.1112 -177.9076 2.2227 0.7095 -179.1601 -0.3018 179.7699 -179.6594 0.4123 -0.6015 179.9886 179.269 -0.141 0.4165 -179.9144 -179.6539 0.0153 0.029 -179.6399 179.4497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 397.2458223999997 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1.457793 4.495129 3.389537 3.928103 5.120107 6.793473 6.343599 6.386618 6.964824 5.524331 5.454967 5.511595 6.289645 6.911079 6.282190 8.203588 8.474255 8.912833 8.543520 9.931322 10.180000 10.346902 10.779247 10.460661 12.066252 11.472422 9.517096 12.968968 12.464836 12.676645 11.438113 13.982029 13.697073 0.000000 3.567768 3.818900 3.140956 2.167609 4.007974 3.187361 4.075486 2.238125 4.915045 5.547895 5.568295 3.784671 3.309102 2.418661 5.273059 4.275169 4.857402 4.895944 6.428545 6.073212 6.025227 6.816031 5.046807 4.947010 4.907834 6.114189 6.854152 6.103295 7.771695 8.020377 8.562159 7.998741 9.363566 9.538817 9.773484 10.294944 10.041461 11.595045 11.120998 9.096609 12.556435 11.957544 12.319414 11.142334 13.573493 13.390218 0.966354 0.000000 0.4354915 0.0467909 0.0445166 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111111 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 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 141 vectors produced by pass 0 Test12= 4.09D-14 1.00D-09 XBig12= 9.51D-02 1.10D-01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 4.09D-14 1.00D-09 XBig12= 1.59D-02 2.71D-02. 141 vectors produced by pass 2 Test12= 4.09D-14 1.00D-09 XBig12= 7.67D-04 5.92D-03. 141 vectors produced by pass 3 Test12= 4.09D-14 1.00D-09 XBig12= 2.10D-05 6.09D-04. 141 vectors produced by pass 4 Test12= 4.09D-14 1.00D-09 XBig12= 2.78D-07 5.65D-05. 141 vectors produced by pass 5 Test12= 4.09D-14 1.00D-09 XBig12= 1.69D-09 5.27D-06. 137 vectors produced by pass 6 Test12= 4.09D-14 1.00D-09 XBig12= 8.94D-12 3.29D-07. 53 vectors produced by pass 7 Test12= 4.09D-14 1.00D-09 XBig12= 4.44D-14 2.69D-08. 1 vectors produced by pass 8 Test12= 4.09D-14 1.00D-09 XBig12= 3.93D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 1037 with 147 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 257.883 1.614 257.187 -1.496 9.984 203.702 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 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 1 9 0.000451730 -0.005286058 0.000465132 -0.000634775 0.002377670 0.000107918 -0.000214947 -0.000493381 0.000797662 -0.000164425 -0.000142820 0.000110835 -0.000016052 -0.000108772 0.000114827 -0.000690150 0.000247101 -0.000381480 -0.000062031 0.000001135 0.000014259 -0.000101982 -0.000094874 -0.000000085 0.000731944 0.001126619 -0.000404284 0.000016717 -0.000079562 0.000025479 -0.000017839 -0.000038352 -0.000032689 -0.005745636 0.001681449 -0.092941853 -0.020944344 -0.005240561 0.014189350 -0.036963639 -0.267970498 -0.092635293 0.004027724 -0.004446465 0.012087547 -0.000638690 -0.005673188 0.006629039 -0.000403309 0.002431753 0.003709864 0.000550367 -0.000597650 -0.000205594 0.000053136 0.000161869 -0.000032233 0.000102491 0.000021369 0.000077251 -0.000003262 0.000009082 -0.000024970 -0.000022566 -0.000008372 0.000002151 -0.000212346 0.000134814 0.000096089 0.000029382 0.000021180 0.000009713 0.000018603 0.000018837 -0.000021669 -0.000007024 0.000009956 -0.000128332 -0.000022142 -0.000003276 0.000016580 0.000008980 0.000013371 0.000020874 -0.000031949 -0.000051539 0.000044690 0.000007282 0.000021804 0.000002076 -0.000008170 0.000026663 -0.000005056 0.000000254 0.000077412 -0.000038892 0.000008328 -0.000044779 0.000010860 0.000000702 0.000009968 -0.000001739 -0.000002135 0.000008119 0.000007222 0.000003255 0.000007248 -0.000001958 -0.000000695 -0.000000638 -0.000004113 -0.000005013 -0.000002851 -0.000002382 0.000002034 -0.000000117 -0.000005424 0.000005978 -0.000001057 0.000003588 -0.000005074 -0.000000788 -0.000002561 -0.000002417 0.000000006 0.000002407 0.000005804 -0.000002354 -0.000002914 0.000001316 -0.000002150 -0.000005511 -0.000004468 -0.000001044 -0.000002011 -0.000009546 -0.000000157 -0.000007373 0.024503537 0.126094408 0.072769985 0.036405066 0.155789468 0.075573017 0.267970498 0.031679539 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=111111111111111111111111111111111111111111111111 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 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 141 vectors produced by pass 0 Test12= 4.09D-14 1.00D-09 XBig12= 9.67D-02 1.28D-01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 4.09D-14 1.00D-09 XBig12= 1.54D-02 3.45D-02. 141 vectors produced by pass 2 Test12= 4.09D-14 1.00D-09 XBig12= 7.14D-04 6.66D-03. 141 vectors produced by pass 3 Test12= 4.09D-14 1.00D-09 XBig12= 1.67D-05 1.01D-03. 141 vectors produced by pass 4 Test12= 4.09D-14 1.00D-09 XBig12= 2.21D-07 6.58D-05. 141 vectors produced by pass 5 Test12= 4.09D-14 1.00D-09 XBig12= 1.59D-09 3.52D-06. 136 vectors produced by pass 6 Test12= 4.09D-14 1.00D-09 XBig12= 8.60D-12 3.34D-07. 56 vectors produced by pass 7 Test12= 4.09D-14 1.00D-09 XBig12= 4.07D-14 2.26D-08. 3 vectors produced by pass 8 Test12= 4.09D-14 1.00D-09 XBig12= 2.64D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 1041 with 147 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 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=111111111111111111111111111111111111111111111111 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 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 141 vectors produced by pass 0 Test12= 4.09D-14 1.00D-09 XBig12= 9.37D-02 1.08D-01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 4.09D-14 1.00D-09 XBig12= 1.44D-02 2.78D-02. 141 vectors produced by pass 2 Test12= 4.09D-14 1.00D-09 XBig12= 7.61D-04 5.75D-03. 141 vectors produced by pass 3 Test12= 4.09D-14 1.00D-09 XBig12= 1.77D-05 8.08D-04. 141 vectors produced by pass 4 Test12= 4.09D-14 1.00D-09 XBig12= 2.63D-07 6.12D-05. 141 vectors produced by pass 5 Test12= 4.09D-14 1.00D-09 XBig12= 1.72D-09 4.53D-06. 135 vectors produced by pass 6 Test12= 4.09D-14 1.00D-09 XBig12= 9.14D-12 3.69D-07. 50 vectors produced by pass 7 Test12= 4.09D-14 1.00D-09 XBig12= 5.00D-14 3.14D-08. 3 vectors produced by pass 8 Test12= 4.09D-14 1.00D-09 XBig12= 3.32D-16 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 1034 with 147 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 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=111111111111111111111111111111111111111111111111 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 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 141 vectors produced by pass 0 Test12= 4.09D-14 1.00D-09 XBig12= 9.28D-02 9.89D-02. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 4.09D-14 1.00D-09 XBig12= 1.53D-02 3.10D-02. 141 vectors produced by pass 2 Test12= 4.09D-14 1.00D-09 XBig12= 7.26D-04 5.76D-03. 141 vectors produced by pass 3 Test12= 4.09D-14 1.00D-09 XBig12= 1.35D-05 7.80D-04. 141 vectors produced by pass 4 Test12= 4.09D-14 1.00D-09 XBig12= 1.31D-07 6.30D-05. 141 vectors produced by pass 5 Test12= 4.09D-14 1.00D-09 XBig12= 8.48D-10 5.45D-06. 134 vectors produced by pass 6 Test12= 4.09D-14 1.00D-09 XBig12= 4.75D-12 2.49D-07. 56 vectors produced by pass 7 Test12= 4.09D-14 1.00D-09 XBig12= 2.79D-14 1.90D-08. 3 vectors produced by pass 8 Test12= 4.09D-14 1.00D-09 XBig12= 2.31D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 1039 with 147 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 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 3 -1868.93479840 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT217742.500S Sat Mar 7 18:33:54 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 48 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 F -0.103338 -0.251371 0.293372 0.294497 0.383439 1.381967 -0.482881 -0.111017 -0.430650 -0.321773 -0.407408 -0.159988 -0.300468 0.166723 0.190489 0.176070 0.369803 -0.423159 0.392987 -0.161969 0.008983 0.003387 -0.047559 -0.050161 0.285555 -0.221726 -0.473805 -0.00000 -24.77805 -24.76373 -24.75585 -19.27020 -10.42658 -10.41363 -10.38884 -10.38514 -10.36452 -10.36182 -10.36030 -10.35370 -10.34961 -10.33284 -10.31860 -10.31596 -10.31581 -10.31581 -10.31415 -10.31352 -10.31300 -10.31292 -8.29165 -6.24552 -6.24514 -6.23800 -1.36451 -1.31822 -1.27357 -1.24348 -1.23661 -1.22652 -1.18808 -1.14419 -1.13331 -1.04490 -0.96679 -0.87560 -0.85485 -0.85481 -0.84660 -0.83973 -0.83671 -0.79397 -0.77857 -0.77735 -0.74901 -0.72147 -0.69428 -0.68823 -0.65968 -0.65316 -0.65115 -0.64169 -0.63793 -0.63648 -0.61631 -0.60785 -0.60393 -0.60278 -0.59361 -0.58211 -0.56858 -0.56683 -0.55695 -0.55415 -0.55207 -0.54743 -0.54377 -0.53497 -0.52859 -0.52450 -0.51874 -0.51581 -0.51371 -0.50607 -0.49914 -0.49801 -0.49366 -0.48604 -0.48514 -0.47779 -0.47330 -0.46901 -0.46717 -0.46212 -0.45961 -0.45729 -0.45416 -0.44664 -0.44626 -0.44231 -0.43439 -0.42352 -0.41674 -0.41364 -0.41033 -0.40263 -0.40000 -0.35405 -0.35359 -0.34705 -0.32409 -0.02248 0.04561 0.05684 0.07855 0.10304 0.12971 0.13440 0.13927 0.14756 0.15257 0.15686 0.15899 0.17056 0.17265 0.17551 0.18129 0.18804 0.19052 0.19686 0.20184 0.20410 0.20715 0.21294 0.21622 0.21775 0.22776 0.22881 0.23066 0.23808 0.23999 0.24145 0.24563 0.25545 0.26172 0.26749 0.28508 0.29519 0.29847 0.30322 0.30624 0.31341 0.31766 0.33986 0.36278 0.37183 0.37779 0.38175 0.38946 0.41537 0.41976 0.44314 0.45408 0.46608 0.47590 0.48165 0.48628 0.49314 0.49597 0.50616 0.51234 0.51749 0.52949 0.53083 0.53961 0.54367 0.54701 0.55105 0.55606 0.56441 0.57408 0.58785 0.59520 0.60383 0.60531 0.61426 0.61715 0.62304 0.62444 0.62849 0.65408 0.65983 0.66612 0.67135 0.67271 0.67882 0.68426 0.68521 0.69401 0.69693 0.70426 0.70506 0.70657 0.70724 0.71690 0.72131 0.72851 0.72976 0.73229 0.73741 0.74016 0.74296 0.74440 0.74789 0.75347 0.76065 0.76932 0.77531 0.78003 0.78438 0.78794 0.79121 0.79225 0.79413 0.80194 0.80763 0.81034 0.81175 0.81511 0.82867 0.83516 0.84473 0.85520 0.85716 0.86528 0.87478 0.89253 0.90062 0.90642 0.91095 0.92141 0.93376 0.95911 0.97075 0.97119 0.99144 1.01145 1.04161 1.04746 1.05952 1.07372 1.10531 1.10822 1.14152 1.15688 1.16060 1.17005 1.18634 1.19522 1.19995 1.20964 1.22506 1.23273 1.24380 1.24841 1.25634 1.25802 1.26425 1.27310 1.27803 1.29281 1.29623 1.30450 1.31334 1.31731 1.32146 1.32810 1.33159 1.34086 1.34298 1.35081 1.35762 1.36621 1.38031 1.38676 1.39849 1.40864 1.42753 1.44142 1.44936 1.48666 1.50235 1.51516 1.52619 1.53416 1.54052 1.54700 1.55075 1.55405 1.57182 1.57867 1.58192 1.59042 1.59195 1.59462 1.60012 1.61484 1.62130 1.62760 1.63292 1.64053 1.64763 1.65947 1.66748 1.68093 1.69045 1.69518 1.70418 1.71704 1.73043 1.73459 1.74762 1.75084 1.76105 1.76562 1.76695 1.77884 1.79291 1.79846 1.80725 1.81099 1.82085 1.82474 1.83276 1.84529 1.84748 1.86103 1.86671 1.87383 1.87957 1.88907 1.89317 1.89571 1.90877 1.91353 1.91990 1.93042 1.94169 1.94921 1.95144 1.96090 1.97330 1.98086 1.98916 1.99590 2.00378 2.00707 2.02054 2.02401 2.03256 2.04296 2.04644 2.05613 2.05665 2.07756 2.09885 2.10313 2.10855 2.12581 2.13419 2.13692 2.14065 2.15284 2.16540 2.19159 2.19512 2.21087 2.23572 2.24042 2.25000 2.26414 2.27140 2.27415 2.29472 2.30391 2.30671 2.33148 2.34050 2.34814 2.35146 2.36910 2.38007 2.39423 2.40059 2.40549 2.40922 2.41589 2.42552 2.43567 2.43598 2.44729 2.45687 2.46342 2.46971 2.50803 2.51728 2.52542 2.54670 2.55723 2.57216 2.59430 2.60765 2.61528 2.62410 2.67916 2.68599 2.70518 2.71983 2.73529 2.75122 2.75929 2.79524 2.82184 2.83385 2.83788 2.84611 2.89609 2.90070 2.90293 2.91789 2.92984 2.94359 2.95241 2.95458 2.96833 2.98041 2.98666 3.01059 3.01467 3.03126 3.03583 3.05997 3.06632 3.11178 3.11265 3.12010 3.12411 3.12783 3.13762 3.14361 3.14935 3.15030 3.15351 3.15812 3.16199 3.16440 3.16888 3.17584 3.17845 3.18554 3.18630 3.19298 3.19917 3.20206 3.20684 3.21589 3.21800 3.22150 3.22720 3.23465 3.24040 3.25505 3.27116 3.27761 3.34272 3.40495 3.44610 3.44852 3.49111 3.49386 3.51830 3.52331 3.59656 3.60818 3.61600 3.64644 3.65876 3.70102 3.97863 4.44509 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 47 48 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 H F -0.013083 -0.250748 0.050982 0.092747 0.103097 0.056900 0.104997 0.082134 0.071963 0.135956 0.136574 1.357534 -0.447774 -0.505530 -0.389925 -0.332257 -0.437422 -0.157519 -0.299514 0.060450 0.053438 0.050854 0.082022 0.049764 0.050492 0.067545 0.053358 0.052448 0.320228 0.021231 0.025960 -0.422745 0.304065 0.061374 0.027658 -0.162499 -0.025108 -0.032592 -0.093548 0.034698 -0.096608 0.036084 0.285620 0.045747 0.046340 -0.221807 0.273175 -0.306759 -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 48 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 F -0.013083 -0.250748 0.246826 0.244031 0.344494 1.357534 -0.447774 -0.505530 -0.389925 -0.332257 -0.437422 -0.157519 -0.299514 0.164743 0.182279 0.173351 0.367418 -0.422745 0.393097 -0.162499 0.009590 0.003492 -0.047801 -0.050268 0.285620 -0.221807 -0.033584 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 250.822 0.434 253.811 -14.080 3.534 209.022 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3536 -17.2324 -1.6585 17.3156 -167.0510 -221.2284 -166.0186 -26.9635 -2.3153 7.3884 17.7150 -36.4624 18.7474 -26.9635 -2.3153 7.3884 -1670.7365 307.7983 -190.3816 -865.5976 261.3368 -75.8778 -541.3748 202.4262 17.5712 52.5454 -13619.6691 -23863.5351 -2030.7436 4800.2434 -904.8969 4198.8316 2520.1876 -846.4034 2570.0761 -8279.7167 -2531.1968 -4468.8013 1117.0275 -220.8861 1302.5777 0 -1868.9347984 3.621E-9 2.239E-6 13.1706709,-27.108876,13.9382051,-20.0466805,-1.7213624,5.4930993 C01 [X(C18H21F7O1S1)] 0.1391071 -6.779729 -0.6525036 0.|0.|0.|0.|0.|0. -0.000001691 0.000000075 -0.000000098 -0.000000685 -0.000000053 0.000000867 0.000001255 0.000000043 -0.000000505 0.000002708 0.000000227 0.000000830 0.000001933 -0.000000224 -0.000002514 -0.000001865 0.000000318 0.000002774 -0.000003875 0.000000282 0.000003525 -0.000000421 0.000000482 0.000004096 -0.000003102 -0.000000476 -0.000001540 -0.000002523 -0.000000638 -0.000003514 -0.000005180 -0.000000419 -0.000000871 -0.000001308 -0.000000193 -0.000000938 0.000002130 -0.000000084 -0.000001725 -0.000000215 0.000000382 0.000002730 -0.000001812 -0.000000698 -0.000004065 -0.000000212 -0.000000112 -0.000000572 -0.000004256 -0.000000269 0.000000010 -0.000000682 0.000000140 0.000001313 -0.000000303 0.000000241 0.000001705 0.000000166 -0.000000102 -0.000000882 0.000002254 -0.000000105 -0.000001631 -0.000001275 -0.000000420 -0.000002484 0.000001315 0.000000534 0.000003186 0.000000873 0.000000796 0.000005307 0.000003449 0.000000580 0.000002719 -0.000002861 0.000000152 0.000002183 -0.000004521 -0.000000147 0.000000791 -0.000003563 0.000000381 0.000004237 -0.000000082 0.000000289 0.000002236 -0.000000702 0.000000551 0.000004248 -0.000001488 0.000000027 0.000000837 0.000002574 0.000000373 0.000001721 0.000002953 0.000000464 0.000001627 0.000005155 0.000000518 0.000001731 0.000002113 0.000000622 0.000003442 0.000001862 0.000000014 -0.000000828 0.000001880 -0.000000323 -0.000003303 0.000000909 -0.000000083 -0.000000667 0.000000951 -0.000000738 -0.000005533 0.000002616 -0.000000308 -0.000003364 -0.000000043 -0.000000427 -0.000002927 0.000000838 0.000000221 0.000001208 -0.000000006 -0.000000746 -0.000005351 0.000000932 -0.000000992 -0.000007448 -0.000000815 -0.000000455 -0.000002872 -0.000000902 -0.000001121 -0.000007514 0.000002045 0.000000623 0.000003615 0.000003476 0.000000797 0.000004206 397.2458223999997 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;48;32;12;4;5;7;8;10;11;21;22;24;25;27;28;30;31;34;35;40;42;44;45;47/rA:48nC0C0C0H0H0C0H0H0C0H0H0S0F0F0F0F0F0C0C0C0H0H0C0H0H0C0H0H0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9858,1.4634,-.784;2.568,.0826,-.1803;3.1838,1.2212,.6712;2.4928,1.7419,1.3378;4.2031,1.0615,1.0303;1.5635,1.0331,-.8786;1.1872,.71,-1.8521;.8629,1.5422,-.215;3.7319,.4606,-1.4447;4.7577,.2489,-1.1336;3.4075,.0921,-2.4211;3.2192,4.2435,-.9915;3.6436,4.2016,.6716;1.3845,4.0966,-.4966;4.7791,4.6213,-1.3745;2.9382,5.8052,-.7408;2.7469,4.542,-2.5878;2.4756,-1.3874,.0957;2.3077,-3.1914,.4924;3.5883,-2.3188,.62;3.9527,-2.1231,1.6383;4.4086,-2.544,-.0778;1.5255,-2.0168,1.1422;.4496,-1.9566,.9224;1.7476,-1.799,2.1962;2.0599,-2.5092,-.8801;2.7714,-2.7466,-1.6849;1.0212,-2.4864,-1.2406;2.1788,-4.6489,.809;1.1593,-5.0016,.559;2.8901,-5.2212,.1835;2.4425,-4.8311,2.1773;2.5358,-6.1735,2.5722;2.4984,-6.169,3.673;1.6615,-6.753,2.22;3.814,-6.8471,2.1119;5.0011,-6.1127,2.0136;3.8384,-8.2109,1.8069;6.1914,-6.7226,1.6247;4.9871,-5.0435,2.236;5.0225,-8.841,1.425;2.9177,-8.7973,1.8649;6.183,-8.0831,1.3399;7.1217,-6.1583,1.5414;5.0514,-9.9052,1.1853;7.3233,-8.6769,.9672;.9946,3.4687,.7599;.7008,2.9479,1.5191; Gaussian 16 GINC-EXP-9-44 TVU3 Title Card Required 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 0 0 397.2458223999997 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;48;32;12;4;5;7;8;10;11;21;22;24;25;27;28;30;31;34;35;40;42;44;45;47/rA:48nC0C0C0H0H0C0H0H0C0H0H0S0F0F0F0F0F0C0C0C0H0H0C0H0H0C0H0H0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9858,1.4634,-.784;2.568,.0826,-.1803;3.1838,1.2212,.6712;2.4928,1.7419,1.3378;4.2031,1.0615,1.0303;1.5635,1.0331,-.8786;1.1872,.71,-1.8521;.8629,1.5422,-.215;3.7319,.4606,-1.4447;4.7577,.2489,-1.1336;3.4075,.0921,-2.4211;3.2192,4.2435,-.9915;3.6436,4.2016,.6716;1.3845,4.0966,-.4966;4.7791,4.6213,-1.3745;2.9382,5.8052,-.7408;2.7469,4.542,-2.5878;2.4756,-1.3874,.0957;2.3077,-3.1914,.4924;3.5883,-2.3188,.62;3.9527,-2.1231,1.6383;4.4086,-2.544,-.0778;1.5255,-2.0168,1.1422;.4496,-1.9566,.9224;1.7476,-1.799,2.1962;2.0599,-2.5092,-.8801;2.7714,-2.7466,-1.6849;1.0212,-2.4864,-1.2406;2.1788,-4.6489,.809;1.1593,-5.0016,.559;2.8901,-5.2212,.1835;2.4425,-4.8311,2.1773;2.5358,-6.1735,2.5722;2.4984,-6.169,3.673;1.6615,-6.753,2.22;3.814,-6.8471,2.1119;5.0011,-6.1127,2.0136;3.8384,-8.2109,1.8069;6.1914,-6.7226,1.6247;4.9871,-5.0435,2.236;5.0225,-8.841,1.425;2.9177,-8.7973,1.8649;6.183,-8.0831,1.3399;7.1217,-6.1583,1.5414;5.0514,-9.9052,1.1853;7.3233,-8.6769,.9672;.9946,3.4687,.7599;.7008,2.9479,1.5191; Title Card Required 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 R51 R52 R53 R54 1 1 1 1 1 2 2 2 3 3 4 6 6 8 9 9 12 12 12 12 12 14 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 47 2 3 6 9 12 3 6 18 4 5 17 7 8 17 10 11 13 14 15 16 17 47 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 48 1.5639 1.4885 1.489 1.4138 2.7975 1.5494 1.5492 1.4986 1.0922 1.0925 4.8287 1.0926 1.091 4.2636 1.0926 1.0929 1.7168 1.9059 1.65 1.6065 1.6913 1.4578 1.5429 1.5472 1.5439 1.5549 1.5536 1.5526 1.4971 1.0992 1.1002 1.0997 1.099 1.1001 1.0997 1.1074 1.1067 1.4053 1.4024 1.1014 1.1065 1.5164 1.3994 1.3976 1.3929 1.0922 1.3946 1.0932 1.39 1.0913 1.3887 1.0912 1.3386 0.9664 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A97 A98 A99 A100 A101 A102 A103 A104 2 2 3 3 3 6 6 9 1 3 3 6 1 1 2 2 4 3 1 1 2 2 7 6 1 1 10 1 1 1 1 13 13 13 14 14 15 15 16 12 4 4 8 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 1 2 2 2 2 3 3 3 3 3 4 6 6 6 6 6 8 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 14 17 17 17 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 12 6 9 12 9 12 12 18 6 18 18 4 5 4 5 5 17 7 8 7 8 8 17 10 11 11 13 14 15 17 14 15 16 16 17 16 17 17 47 8 12 12 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 72.2478 158.1788 98.1712 105.7395 102.8936 105.6283 111.233 128.7706 162.5001 93.1263 130.102 130.1571 115.7819 117.9865 115.7393 116.3609 117.348 75.3425 118.1074 116.0998 116.3258 115.3705 117.3044 72.9028 119.9865 120.0038 117.8868 85.6724 79.8549 108.8807 102.8306 89.1152 89.8149 85.1706 82.2992 89.4201 88.7985 90.2556 85.8067 120.9608 27.9071 31.2412 58.2604 127.6096 124.1603 127.8051 88.1359 88.297 88.0847 87.4837 87.5588 126.8622 87.5498 127.1754 126.9396 73.5551 116.5112 116.4747 116.6768 116.5636 112.14 73.4715 116.3124 116.3563 116.7655 116.6966 112.2436 73.5906 116.4262 116.5152 116.6602 116.7187 112.0583 109.9746 109.1856 108.4244 107.4199 110.5636 111.2622 114.2582 105.9802 111.0416 113.319 107.0626 109.5029 109.6799 120.2118 120.96 118.8137 120.9777 119.2514 119.7679 121.0307 119.8106 119.1586 118.7269 121.5607 119.7124 118.6627 121.5548 119.7799 121.784 119.0842 119.1309 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A105 A106 A107 A108 A109 A110 A111 A112 1 13 14 14 1 13 14 14 12 12 12 47 12 12 12 47 16 17 15 48 16 17 15 48 13 1 1 16 13 1 1 16 -1 -1 -1 -1 -2 -2 -2 -2 170.8431 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 188.503 188.7356 187.0388 197.7615 176.9339 181.8049 187.0694 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 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 9 12 6 6 9 9 12 12 3 3 9 9 12 12 2 2 3 3 6 6 12 12 2 2 2 2 3 3 3 3 6 6 6 6 9 9 9 9 6 6 18 18 3 3 18 18 1 1 1 3 3 3 6 6 6 1 2 5 3 3 1 2 7 6 6 1 13 16 17 1 1 14 14 15 15 16 16 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 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 6 6 6 8 8 12 12 12 12 12 12 12 12 12 12 12 12 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 2 2 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 12 12 12 12 3 3 3 3 6 6 6 6 18 18 18 18 18 18 18 18 18 4 4 4 17 17 8 8 8 17 17 14 14 14 14 17 17 17 17 17 17 17 17 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 18 18 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 13 14 15 17 4 5 4 5 7 8 7 8 20 23 26 20 23 26 20 23 26 17 17 17 8 12 17 17 17 4 12 47 47 47 47 4 8 4 8 4 8 4 8 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 0.205 -165.5644 -56.6796 156.7642 -165.5379 47.9059 57.4127 -89.1435 -156.6821 56.0974 -47.7326 165.0468 96.0022 -51.2184 -98.5206 98.3865 -46.8328 150.0743 -150.258 46.649 74.7489 -88.3441 45.5878 -44.2866 133.9085 -131.3461 5.7996 -84.0749 94.1203 -171.1343 110.0032 20.1287 -161.6761 -66.9308 -116.9374 153.1881 -28.6167 66.1287 59.8856 -156.2041 -93.032 50.8783 156.3415 -60.4272 -50.7646 92.4666 62.3566 -179.405 -61.0234 -45.7463 72.492 -169.1263 170.7521 -71.0095 47.3721 -27.5816 -97.2616 119.1948 97.6412 -101.3704 57.5365 127.1867 -89.9542 -89.7333 -101.1921 59.8712 -25.8906 -111.1367 163.0164 26.8724 37.2002 -52.585 -42.2572 136.3176 146.6454 -134.9059 -124.5781 177.3191 65.2407 -70.7253 44.1532 -67.9252 156.1088 -43.9851 -156.0636 67.9705 -179.935 67.8983 -67.8508 -44.2239 -156.3906 67.8603 44.1337 -68.033 156.2178 -177.3809 70.5345 -65.241 44.0564 -68.0282 156.1963 -44.1347 -156.2192 68.0052 -43.9508 67.9222 -155.796 43.7019 155.5749 -68.1433 179.7446 -68.3825 67.8994 43.8192 155.4225 -67.8418 -43.8429 67.7604 -155.5038 179.8973 -68.4994 68.2364 -43.6557 68.1386 -155.5434 43.928 155.7223 -67.9597 -179.6423 -67.8481 68.47 -176.5632 -58.9347 62.4392 63.4537 -178.9178 -57.544 -56.7508 60.8777 -177.7484 -171.6973 67.6697 -51.6105 -166.7272 -50.8029 73.1664 33.0903 -148.3118 -84.9902 93.6077 157.7994 -23.6027 178.3782 -2.261 -0.2496 179.1112 -177.9076 2.2227 0.7095 -179.1601 -0.3018 179.7699 -179.6594 0.4123 -0.6015 179.9886 179.269 -0.141 0.4165 -179.9144 -179.6539 0.0153 0.029 -179.6399 179.4497 -0.2193 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00337 0.00029 0.00102 0.00106 0.00131 0.00180 0.00250 0.00276 0.00377 0.00485 0.00588 0.00816 0.01040 0.01354 0.01475 0.01490 0.01593 0.01729 0.01819 0.01848 0.01861 0.01938 0.02130 0.02164 0.02214 0.02226 0.02360 0.02369 0.02415 0.02425 0.02556 0.02582 0.02607 0.02609 0.02617 0.02802 0.03046 0.03211 0.03293 0.03317 0.03368 0.03565 0.03587 0.03725 0.03841 0.04165 0.04412 0.04484 0.04732 0.04774 0.04780 0.04877 0.04917 0.05209 0.05977 0.06042 0.06245 0.06259 0.06694 0.07419 0.07469 0.07999 0.08787 0.08856 0.09312 0.09944 0.10322 0.10428 0.10529 0.10682 0.10778 0.10913 0.11125 0.11532 0.11872 0.12306 0.13228 0.13354 0.13667 0.14345 0.14741 0.14899 0.15068 0.17219 0.17645 0.17685 0.18898 0.19245 0.19723 0.19812 0.20721 0.20873 0.21312 0.22053 0.22437 0.22571 0.23029 0.24477 0.25537 0.26890 0.27906 0.28103 0.30330 0.30641 0.30856 0.31639 0.31745 0.32235 0.32593 0.32884 0.33186 0.33911 0.33920 0.34291 0.34467 0.34534 0.34546 0.34621 0.34703 0.34881 0.36224 0.36545 0.36617 0.36649 0.36679 0.36789 0.36832 0.36920 0.39146 0.40371 0.43196 0.44164 0.46048 0.46490 0.49599 0.49804 0.53715 0.53781 R5 D46 D41 D42 D45 1 -0.39084 -0.25125 0.24928 0.23459 -0.23329 A9 D55 D50 D54 A1 Angle between quadratic step and forces= 76.98 degrees. 1 2 0.00002109 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 R51 R52 R53 R54 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 A107 A108 A109 A110 A111 A112 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 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 2.95529 2.81277 2.81374 2.67163 5.28660 2.92790 2.92763 2.83186 2.06402 2.06449 9.12483 2.06476 2.06177 8.05712 2.06477 2.06520 3.24432 3.60168 3.11809 3.03577 3.19611 2.75483 2.91561 2.92385 2.91754 2.93828 2.93582 2.93397 2.82905 2.07710 2.07906 2.07822 2.07672 2.07881 2.07809 2.09276 2.09134 2.65558 2.65011 2.08138 2.09090 2.86552 2.64449 2.64109 2.63212 2.06397 2.63540 2.06577 2.62663 2.06226 2.62430 2.06207 2.52964 1.82614 1.26096 2.76074 1.71341 1.84550 1.79583 1.84356 1.94138 2.24747 2.83616 1.62536 2.27071 2.27167 2.02078 2.05925 2.02003 2.03088 2.04811 1.31497 2.06136 2.02632 2.03027 2.01359 2.04735 1.27239 2.09416 2.09446 2.05751 1.49527 1.39373 1.90033 1.79473 1.55535 1.56756 1.48651 1.43639 1.56068 1.54983 1.57526 1.49761 2.11116 0.48707 0.54526 1.01684 2.22721 2.16701 2.23062 1.53826 1.54107 1.53737 1.52688 1.52819 2.21416 1.52803 2.21963 2.21551 1.28378 2.03350 2.03287 2.03639 2.03442 1.95721 1.28232 2.03003 2.03080 2.03794 2.03674 1.95902 1.28440 2.03202 2.03357 2.03611 2.03713 1.95579 1.91942 1.90565 1.89236 1.87483 1.92970 1.94189 1.99418 1.84970 1.93804 1.97779 1.86860 1.91119 1.91428 2.09809 2.11115 2.07369 2.11146 2.08133 2.09034 2.11238 2.09109 2.07971 2.07218 2.12163 2.08937 2.07106 2.12153 2.09055 2.12553 2.07841 2.07923 2.98177 3.29000 3.29406 3.26444 3.45159 3.08808 3.17309 3.26498 0.00358 -2.88964 -0.98925 2.73605 -2.88918 0.83612 1.00204 -1.55585 -2.73462 0.97908 -0.83309 2.88061 1.67555 -0.89393 -1.71951 1.71717 -0.81739 2.61929 -2.62250 0.81418 1.30461 -1.54190 0.79566 -0.77295 2.33714 -2.29242 0.10122 -1.46738 1.64271 -2.98686 1.91992 0.35131 -2.82178 -1.16816 -2.04094 2.67364 -0.49946 1.15416 1.04520 -2.72628 -1.62371 0.88799 2.72867 -1.05465 -0.88601 1.61385 1.08833 -3.13121 -1.06506 -0.79842 1.26522 -2.95181 2.98019 -1.23935 0.82680 -0.48139 -1.69754 2.08034 1.70416 -1.76925 1.00420 2.21983 -1.57000 -1.56614 -1.76614 1.04495 -0.45188 -1.93970 2.84517 0.46901 0.64927 -0.91778 -0.73753 2.37919 2.55945 -2.35455 -2.17430 3.09480 1.13866 -1.23439 0.77062 -1.18552 2.72461 -0.76769 -2.72382 1.18631 -3.14046 1.18505 -1.18422 -0.77185 -2.72953 1.18439 0.77028 -1.18740 2.72652 -3.09588 1.23106 -1.13867 0.76893 -1.18732 2.72614 -0.77030 -2.72654 1.18692 -0.76709 1.18547 -2.71915 0.76274 2.71529 -1.18932 3.13713 -1.19350 1.18507 0.76479 2.71263 -1.18406 -0.76520 1.18264 -2.71405 3.13980 -1.19554 1.19095 -0.76194 1.18924 -2.71474 0.76669 2.71787 -1.18612 -3.13535 -1.18417 1.19503 -3.08161 -1.02860 1.08977 1.10748 -3.12271 -1.00433 -0.99049 1.06252 -3.10230 -2.99668 1.18106 -0.90077 -2.90994 -0.88668 1.27699 0.57753 -2.58853 -1.48336 1.63376 2.75412 -0.41194 3.11329 -0.03946 -0.00436 3.12608 -3.10507 0.03879 0.01238 -3.12693 -0.00527 3.13758 -3.13565 0.00720 -0.01050 3.14139 3.12883 -0.00246 0.00727 -3.14010 -3.13555 0.00027 0.00051 -3.13531 3.13199 -0.00383 0.00000 -0.00000 0.00000 0.00000 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2.02632 2.03027 2.01359 2.04735 1.27239 2.09416 2.09446 2.05751 1.49528 1.39374 1.90032 1.79472 1.55535 1.56757 1.48651 1.43639 1.56068 1.54983 1.57526 1.49761 2.11116 0.48707 0.54527 1.01684 2.22721 2.16700 2.23062 1.53826 1.54107 1.53737 1.52688 1.52819 2.21416 1.52803 2.21963 2.21551 1.28378 2.03350 2.03287 2.03639 2.03442 1.95721 1.28232 2.03003 2.03080 2.03794 2.03674 1.95902 1.28440 2.03202 2.03357 2.03611 2.03713 1.95579 1.91942 1.90565 1.89236 1.87483 1.92970 1.94189 1.99418 1.84970 1.93804 1.97779 1.86860 1.91119 1.91428 2.09809 2.11115 2.07369 2.11146 2.08133 2.09034 2.11238 2.09109 2.07971 2.07218 2.12163 2.08937 2.07106 2.12153 2.09055 2.12553 2.07841 2.07923 2.98179 3.29000 3.29406 3.26444 3.45158 3.08808 3.17309 3.26498 0.00357 -2.88965 -0.98925 2.73605 -2.88919 0.83611 1.00204 -1.55584 -2.73462 0.97909 -0.83308 2.88062 1.67555 -0.89393 -1.71950 1.71716 -0.81738 2.61928 -2.62249 0.81417 1.30463 -1.54190 0.79566 -0.77294 2.33716 -2.29242 0.10122 -1.46738 1.64272 -2.98686 1.91992 0.35132 -2.82177 -1.16816 -2.04095 2.67364 -0.49945 1.15416 1.04520 -2.72628 -1.62374 0.88797 2.72867 -1.05465 -0.88598 1.61388 1.08834 -3.13120 -1.06505 -0.79840 1.26524 -2.95179 2.98017 -1.23937 0.82678 -0.48138 -1.69753 2.08035 1.70416 -1.76925 1.00420 2.21983 -1.56999 -1.56614 -1.76614 1.04494 -0.45190 -1.93973 2.84515 0.46901 0.64927 -0.91780 -0.73754 2.37917 2.55943 -2.35457 -2.17431 3.09480 1.13866 -1.23439 0.77062 -1.18552 2.72461 -0.76768 -2.72382 1.18631 -3.14046 1.18505 -1.18422 -0.77185 -2.72953 1.18439 0.77028 -1.18740 2.72652 -3.09588 1.23106 -1.13867 0.76893 -1.18732 2.72614 -0.77030 -2.72654 1.18692 -0.76709 1.18547 -2.71915 0.76274 2.71529 -1.18932 3.13713 -1.19350 1.18507 0.76479 2.71263 -1.18406 -0.76520 1.18264 -2.71405 3.13980 -1.19554 1.19095 -0.76194 1.18924 -2.71474 0.76669 2.71787 -1.18612 -3.13535 -1.18417 1.19503 -3.08160 -1.02860 1.08978 1.10748 -3.12270 -1.00432 -0.99048 1.06252 -3.10229 -2.99669 1.18106 -0.90078 -2.90993 -0.88667 1.27700 0.57751 -2.58856 -1.48338 1.63373 2.75409 -0.41197 3.11328 -0.03946 -0.00436 3.12608 -3.10507 0.03880 0.01238 -3.12693 -0.00527 3.13758 -3.13565 0.00720 -0.01050 3.14139 3.12883 -0.00246 0.00727 -3.14010 -3.13555 0.00027 0.00051 -3.13531 3.13199 -0.00383 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000097 0.000021 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -7.170888e-12 Optimization completed on the basis of negligible forces. -- 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 R51 R52 R53 R54 1 1 1 1 1 2 2 2 3 3 4 6 6 8 9 9 12 12 12 12 12 14 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 47 2 3 6 9 12 3 6 18 4 5 17 7 8 17 10 11 13 14 15 16 17 47 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 48 1.5639 1.4885 1.489 1.4138 2.7975 1.5494 1.5492 1.4986 1.0922 1.0925 4.8287 1.0926 1.091 4.2636 1.0926 1.0929 1.7168 1.9059 1.65 1.6065 1.6913 1.4578 1.5429 1.5472 1.5439 1.5549 1.5536 1.5526 1.4971 1.0992 1.1002 1.0997 1.099 1.1001 1.0997 1.1074 1.1067 1.4053 1.4024 1.1014 1.1065 1.5164 1.3994 1.3976 1.3929 1.0922 1.3946 1.0932 1.39 1.0913 1.3887 1.0912 1.3386 0.9664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A97 A98 A99 A100 A101 A102 A103 A104 2 2 3 3 3 6 6 9 1 3 3 6 1 1 2 2 4 3 1 1 2 2 7 6 1 1 10 1 1 1 1 13 13 13 14 14 15 15 16 12 4 4 8 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 1 2 2 2 2 3 3 3 3 3 4 6 6 6 6 6 8 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 14 17 17 17 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 12 6 9 12 9 12 12 18 6 18 18 4 5 4 5 5 17 7 8 7 8 8 17 10 11 11 13 14 15 17 14 15 16 16 17 16 17 17 47 8 12 12 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 72.2478 158.1788 98.1712 105.7395 102.8936 105.6283 111.233 128.7706 162.5001 93.1263 130.102 130.1571 115.7819 117.9865 115.7393 116.3609 117.348 75.3425 118.1074 116.0998 116.3258 115.3705 117.3044 72.9028 119.9865 120.0038 117.8868 85.6724 79.8549 108.8807 102.8306 89.1152 89.8149 85.1706 82.2992 89.4201 88.7985 90.2556 85.8067 120.9608 27.9071 31.2412 58.2604 127.6096 124.1603 127.8051 88.1359 88.297 88.0847 87.4837 87.5588 126.8622 87.5498 127.1754 126.9396 73.5551 116.5112 116.4747 116.6768 116.5636 112.14 73.4715 116.3124 116.3563 116.7655 116.6966 112.2436 73.5906 116.4262 116.5152 116.6602 116.7187 112.0583 109.9746 109.1856 108.4244 107.4199 110.5636 111.2622 114.2582 105.9802 111.0416 113.319 107.0626 109.5029 109.6799 120.2118 120.96 118.8137 120.9777 119.2514 119.7679 121.0307 119.8106 119.1586 118.7269 121.5607 119.7124 118.6627 121.5548 119.7799 121.784 119.0842 119.1309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A105 A106 A107 A108 A109 A110 A111 1 13 14 14 1 13 14 12 12 12 47 12 12 12 16 17 15 48 16 17 15 13 1 1 16 13 1 1 -1 -1 -1 -1 -2 -2 -2 170.8431 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 188.503 188.7356 187.0388 197.7615 176.9339 181.8049 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 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 9 12 6 6 9 9 12 12 3 3 9 9 12 12 2 2 3 3 6 6 12 12 2 2 2 2 3 3 3 3 6 6 6 6 9 9 9 9 6 6 18 18 3 3 18 18 1 1 1 3 3 3 6 6 6 1 2 5 3 3 1 2 7 6 6 1 13 16 17 1 1 14 14 15 15 16 16 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 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 6 6 6 8 8 12 12 12 12 12 12 12 12 12 12 12 12 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 2 2 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 12 12 12 12 3 3 3 3 6 6 6 6 18 18 18 18 18 18 18 18 18 4 4 4 17 17 8 8 8 17 17 14 14 14 14 17 17 17 17 17 17 17 17 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 18 18 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 13 14 15 17 4 5 4 5 7 8 7 8 20 23 26 20 23 26 20 23 26 17 17 17 8 12 17 17 17 4 12 47 47 47 47 4 8 4 8 4 8 4 8 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 0.205 -165.5644 -56.6796 156.7642 -165.5379 47.9059 57.4127 -89.1435 -156.6821 56.0974 -47.7326 165.0468 96.0022 -51.2184 -98.5206 98.3865 -46.8328 150.0743 -150.258 46.649 74.7489 -88.3441 45.5878 -44.2866 133.9085 -131.3461 5.7996 -84.0749 94.1203 -171.1343 110.0032 20.1287 -161.6761 -66.9308 -116.9374 153.1881 -28.6167 66.1287 59.8856 -156.2041 -93.032 50.8783 156.3415 -60.4272 -50.7646 92.4666 62.3566 -179.405 -61.0234 -45.7463 72.492 -169.1263 170.7521 -71.0095 47.3721 -27.5816 -97.2616 119.1948 97.6412 -101.3704 57.5365 127.1867 -89.9542 -89.7333 -101.1921 59.8712 -25.8906 -111.1367 163.0164 26.8724 37.2002 -52.585 -42.2572 136.3176 146.6454 -134.9059 -124.5781 177.3191 65.2407 -70.7253 44.1532 -67.9252 156.1088 -43.9851 -156.0636 67.9705 -179.935 67.8983 -67.8508 -44.2239 -156.3906 67.8603 44.1337 -68.033 156.2178 -177.3809 70.5345 -65.241 44.0564 -68.0282 156.1963 -44.1347 -156.2192 68.0052 -43.9508 67.9222 -155.796 43.7019 155.5749 -68.1433 179.7446 -68.3825 67.8994 43.8192 155.4225 -67.8418 -43.8429 67.7604 -155.5038 179.8973 -68.4994 68.2364 -43.6557 68.1386 -155.5434 43.928 155.7223 -67.9597 -179.6423 -67.8481 68.47 -176.5632 -58.9347 62.4392 63.4537 -178.9178 -57.544 -56.7508 60.8777 -177.7484 -171.6973 67.6697 -51.6105 -166.7272 -50.8029 73.1664 33.0903 -148.3118 -84.9902 93.6077 157.7994 -23.6027 178.3782 -2.261 -0.2496 179.1112 -177.9076 2.2227 0.7095 -179.1601 -0.3018 179.7699 -179.6594 0.4123 -0.6015 179.9886 179.269 -0.141 0.4165 -179.9144 -179.6539 0.0153 0.029 -179.6399 179.4497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 48 48 48 1.00e+00 60 F 0.000000 1.563871 0.000000 1.488454 1.549378 0.000000 2.196060 2.250195 1.092231 0.000000 2.221523 2.257712 1.092483 1.866233 0.000000 1.488965 1.549233 2.250002 2.505644 3.257642 0.000000 2.223462 2.257282 3.258073 3.597925 4.186646 1.092626 0.000000 2.199262 2.244760 2.504985 2.259998 3.597089 1.091039 1.864905 0.000000 1.413768 1.759599 2.314280 3.304432 2.590128 2.312993 2.589150 3.303468 0.000000 2.176391 2.393957 2.584513 3.669669 2.377028 3.298861 3.671140 4.205414 1.092630 0.000000 2.176764 2.392856 3.299537 4.205640 3.672152 2.581618 2.373839 3.666623 1.092857 1.872215 0.000000 2.797549 4.288943 3.449652 3.494482 3.896302 3.613921 4.166036 3.667725 3.844268 4.282955 4.394700 0.000000 3.170002 4.341503 3.015686 2.796185 3.209746 4.094977 4.959292 3.948517 4.298990 4.485927 5.148608 1.716819 0.000000 3.095236 4.196786 3.587381 3.184051 4.414560 3.092401 3.653208 2.622324 4.430518 5.156424 4.881815 1.905925 2.545381 0.000000 3.679175 5.187896 4.276722 4.568884 4.334419 4.843577 5.331813 5.114836 4.290980 4.379032 4.846659 1.650022 2.377337 3.545263 0.000000 4.342239 5.761869 4.802835 4.585811 5.219207 4.968016 5.501141 4.770382 5.448843 5.859779 5.973533 1.606458 2.250287 2.322219 2.278622 0.000000 3.576066 5.070909 4.673303 4.828650 5.227383 4.078457 4.202200 4.263644 4.351344 4.958628 4.501722 1.691308 3.397560 2.535315 2.368120 2.245861 0.000000 3.026802 1.498556 2.763595 3.366795 3.139223 2.764081 3.138952 3.358525 2.714114 3.065414 3.064554 5.782907 5.738718 5.622791 6.600890 7.255840 6.514027 0.000000 4.874037 3.352494 4.502236 5.008554 4.687053 4.503309 4.687496 4.999415 4.372389 4.525705 4.525358 7.636095 7.514842 7.412494 8.404188 9.102548 8.335781 1.854677 0.000000 4.079142 2.729133 3.563394 4.266668 3.460130 4.192951 4.588024 4.799176 3.465353 3.321998 3.884955 6.767330 6.520858 6.874667 7.318501 8.262790 7.620236 1.542876 1.554871 0.000000 4.434577 3.176421 3.565186 4.142376 3.251704 4.690896 5.277993 5.139600 4.028562 3.736047 4.656477 6.927267 6.405613 7.059595 7.432784 8.339477 7.983544 2.258890 2.271639 1.099156 0.000000 4.310750 3.208943 4.029608 4.903348 3.777478 4.640212 4.910610 5.411799 3.369604 3.006178 3.666363 6.951236 6.830088 7.308786 7.291088 8.503580 7.698861 2.259282 2.271130 1.100193 1.824845 0.000000 4.237331 2.691367 3.668308 3.886072 4.081419 3.658867 4.063951 3.866195 4.206890 4.556299 4.548193 6.827355 6.586101 6.330852 7.809208 8.168552 7.643478 1.547234 1.553570 2.149208 2.479633 3.174666 0.000000 4.587019 3.140369 4.199660 4.245664 4.817583 3.663727 3.918211 3.702147 4.713737 5.258398 4.911672 7.055117 6.941753 6.287213 8.202936 8.318927 7.735031 2.260944 2.271975 3.173949 3.579327 4.125385 1.099748 0.000000 4.588919 3.140257 3.675558 3.718827 3.946018 4.184392 4.795589 4.214244 4.722226 4.933780 5.258362 6.988449 6.475067 6.491613 7.947288 8.238136 8.005828 2.260831 2.270536 2.478510 2.297533 3.578689 1.098951 1.825414 0.000000 4.080288 2.732339 4.193551 4.814403 4.581815 3.576987 3.474145 4.276586 3.454617 3.866483 3.310181 6.852441 7.067629 6.651371 7.647386 8.361860 7.287515 1.543897 1.552588 2.150001 3.173996 2.482194 2.148925 2.479412 3.172665 0.000000 4.310683 3.210853 4.632983 5.418531 4.891155 4.049118 3.805979 4.918980 3.356575 3.636272 3.000795 7.038676 7.388588 7.082736 7.642827 8.605372 7.344333 2.259526 2.270103 2.482459 3.581599 2.303100 3.174446 3.579442 4.124176 1.100061 0.000000 4.435061 3.180711 4.698752 5.166454 5.279120 3.579480 3.258615 4.160142 4.009311 4.631924 3.706274 7.084174 7.433932 6.634946 8.041087 8.525024 7.361516 2.260267 2.270484 3.174831 4.124738 3.581844 2.480427 2.299122 3.579346 1.099676 1.824290 0.000000 6.367845 4.849463 5.957069 6.420257 6.062561 5.959196 6.064838 6.411665 5.796417 5.866252 5.866848 9.132288 8.971940 8.878031 9.872432 10.595581 9.814949 3.351737 1.497071 2.729772 3.195925 3.191998 2.732319 3.201769 3.198767 2.728640 3.192080 3.196411 0.000000 6.851066 5.327356 6.544830 6.918053 6.800601 6.216800 6.199722 6.596086 6.361563 6.586490 6.315154 9.597907 9.533324 9.162058 10.461440 11.029124 10.173674 3.874274 2.144845 3.619597 4.153804 4.123535 3.063226 3.147676 3.644654 3.015670 3.566374 3.095756 1.107444 0.000000 6.754982 5.326037 6.467500 7.069268 6.474012 6.481110 6.497894 7.071901 5.970178 5.928328 5.939927 9.543046 9.465492 9.463162 10.142492 11.065188 10.149909 3.857156 2.134227 3.016935 3.583836 3.088933 3.612387 4.142410 4.131328 3.029089 3.103017 3.605508 1.106690 1.784660 0.000000 6.977545 5.451507 6.280807 6.626586 6.256042 6.670889 6.965318 6.988370 6.540958 6.490701 6.805445 9.643311 9.235835 9.379443 10.364505 11.040500 10.519232 4.024093 2.354961 3.170173 3.147184 3.765880 3.135714 3.716083 3.110838 3.858147 4.401094 4.381701 1.405275 2.072316 2.080266 0.000000 8.354028 6.834952 7.662596 8.011170 7.583008 8.049192 8.293129 8.372536 7.847169 7.740637 8.059180 11.030918 10.605802 10.780494 11.710514 12.434934 11.895058 5.389211 3.642932 4.447224 4.391538 4.868573 4.510429 4.985655 4.460875 5.056892 5.470104 5.515979 2.358136 2.705800 2.595805 1.402378 0.000000 8.851947 7.344099 8.005988 8.248357 7.884768 8.571021 8.920027 8.789445 8.465496 8.330533 8.784388 11.432305 10.856813 11.135981 12.128857 12.769382 12.409083 5.971717 4.361086 5.033200 4.756514 5.554979 4.959082 5.432143 4.673559 5.858099 6.363508 6.315604 3.258108 3.585131 3.637045 2.007551 1.101419 0.000000 8.848021 7.301277 8.264594 8.580888 8.303037 8.380620 8.514863 8.681987 8.351811 8.358209 8.452392 11.561259 11.239641 11.187975 12.329368 12.965499 12.323538 5.827934 4.010899 5.092600 5.198430 5.526454 4.859167 5.114483 4.954813 5.270578 5.703597 5.530742 2.585673 2.465462 2.828957 2.074886 1.106456 1.775535 0.000000 8.839549 7.404593 8.220136 8.724437 7.991682 8.723894 8.928784 9.192607 8.127695 7.859887 8.298531 11.531993 11.143548 11.509672 12.025419 12.999481 12.366797 5.972017 4.272753 4.773112 4.749770 4.864675 5.432275 6.054039 5.455389 5.553940 5.684775 6.168798 3.033737 3.586770 2.686202 2.439182 1.516370 2.151204 2.157237 0.000000 8.323784 7.008189 7.673997 8.272982 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2.790074 0.000000 7.447525 6.161775 6.704222 7.284866 6.272028 7.638531 8.015903 8.147860 6.739330 6.278263 7.110407 9.989498 9.472287 10.197420 10.319225 11.434737 10.962151 4.925006 3.694606 3.462985 3.155326 3.454819 4.726533 5.643010 4.585094 4.970062 5.055567 5.861202 3.174706 4.179339 2.939720 2.554183 2.720088 3.086321 3.739302 2.155218 1.092207 3.396483 2.154894 0.000000 10.733588 9.393240 10.256573 10.881388 9.944156 10.713091 10.801428 11.304993 9.819472 9.446917 9.859084 13.427449 13.136963 13.576099 13.752472 14.951498 14.155778 7.988144 6.337097 6.726405 6.805951 6.502917 7.673255 8.280045 7.804501 7.360859 7.202856 7.968450 5.102946 5.515021 4.380808 4.827154 3.822949 4.308547 4.035820 2.430576 2.791188 1.394596 2.427739 3.883364 0.000000 10.597344 9.119084 10.092840 10.560864 9.977141 10.295523 10.353681 10.744890 9.865361 9.706210 9.880809 13.353345 13.073725 13.197734 13.928966 14.833156 14.063846 7.630980 5.803642 6.631009 6.757773 6.715674 6.959544 7.333126 7.103182 6.914516 7.016631 7.284729 4.343970 4.382291 3.951720 4.006695 2.744121 3.217541 2.425529 2.160404 3.401435 1.093160 3.883171 4.302495 2.150691 0.000000 10.289236 9.058543 9.798535 10.495079 9.361499 10.457826 10.604921 11.107033 9.314321 8.807488 9.417086 12.890439 12.562186 13.219030 13.066720 14.413252 13.661073 7.754012 6.298018 6.362184 6.370623 5.986607 7.650531 8.401150 7.739237 7.279820 7.018984 8.038940 5.301774 5.944978 4.513360 5.026677 4.297266 4.762626 4.794492 2.781268 2.394378 2.394019 1.389953 3.387072 1.388719 3.383457 0.000000 8.977977 7.915149 8.409608 9.158678 7.804119 9.405678 9.690612 10.077468 8.013618 7.334642 8.280350 11.394851 10.962762 11.926133 11.410074 12.877730 12.275384 6.814562 5.751381 5.298682 5.131822 4.800628 6.973473 7.909156 6.950847 6.693394 6.401098 7.644473 5.219891 6.152570 4.541874 4.905227 4.700352 5.091057 5.534264 3.426532 2.173050 3.881188 1.091299 2.506387 3.408444 4.974217 2.150942 0.000000 11.721342 10.382088 11.293716 11.925731 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6.964824 5.524331 5.454967 5.511595 6.289645 6.911079 6.282190 8.203588 8.474255 8.912833 8.543520 9.931322 10.180000 10.346902 10.779247 10.460661 12.066252 11.472422 9.517096 12.968968 12.464836 12.676645 11.438113 13.982029 13.697073 0.000000 3.567768 3.818900 3.140956 2.167609 4.007974 3.187361 4.075486 2.238125 4.915045 5.547895 5.568295 3.784671 3.309102 2.418661 5.273059 4.275169 4.857402 4.895944 6.428545 6.073212 6.025227 6.816031 5.046807 4.947010 4.907834 6.114189 6.854152 6.103295 7.771695 8.020377 8.562159 7.998741 9.363566 9.538817 9.773484 10.294944 10.041461 11.595045 11.120998 9.096609 12.556435 11.957544 12.319414 11.142334 13.573493 13.390218 0.966354 0.000000 0.4354915 0.0467909 0.0445166 1 -1868.93479839 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111111 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 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.09D-14 1.00D-09 XBig12= 1.07D+02 3.81D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.09D-14 1.00D-09 XBig12= 9.41D+00 4.87D-01. 144 vectors produced by pass 2 Test12= 4.09D-14 1.00D-09 XBig12= 2.51D-01 6.16D-02. 144 vectors produced by pass 3 Test12= 4.09D-14 1.00D-09 XBig12= 3.78D-03 1.05D-02. 144 vectors produced by pass 4 Test12= 4.09D-14 1.00D-09 XBig12= 4.76D-05 1.09D-03. 144 vectors produced by pass 5 Test12= 4.09D-14 1.00D-09 XBig12= 3.06D-07 7.04D-05. 137 vectors produced by pass 6 Test12= 4.09D-14 1.00D-09 XBig12= 1.77D-09 4.57D-06. 50 vectors produced by pass 7 Test12= 4.09D-14 1.00D-09 XBig12= 8.87D-12 4.50D-07. 4 vectors produced by pass 8 Test12= 4.09D-14 1.00D-09 XBig12= 5.08D-14 2.74D-08. 3 vectors produced by pass 9 Test12= 4.09D-14 1.00D-09 XBig12= 5.00D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 1058 with 147 vectors. Isotropic polarizability for W= 0.000000 276.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT13930.500S Sat Mar 7 18:41:15 2026 -24.77805 -24.76373 -24.75585 -19.27020 -10.42658 -10.41363 -10.38884 -10.38514 -10.36452 -10.36182 -10.36030 -10.35370 -10.34961 -10.33284 -10.31860 -10.31596 -10.31581 -10.31581 -10.31415 -10.31352 -10.31300 -10.31292 -8.29165 -6.24552 -6.24514 -6.23800 -1.36451 -1.31822 -1.27357 -1.24348 -1.23661 -1.22652 -1.18808 -1.14419 -1.13331 -1.04490 -0.96679 -0.87560 -0.85485 -0.85481 -0.84660 -0.83973 -0.83671 -0.79397 -0.77857 -0.77735 -0.74901 -0.72147 -0.69428 -0.68823 -0.65968 -0.65316 -0.65115 -0.64169 -0.63793 -0.63648 -0.61631 -0.60785 -0.60393 -0.60278 -0.59361 -0.58211 -0.56858 -0.56683 -0.55695 -0.55415 -0.55207 -0.54743 -0.54377 -0.53497 -0.52859 -0.52450 -0.51874 -0.51581 -0.51371 -0.50607 -0.49914 -0.49801 -0.49366 -0.48604 -0.48514 -0.47779 -0.47330 -0.46901 -0.46717 -0.46212 -0.45961 -0.45729 -0.45416 -0.44664 -0.44626 -0.44231 -0.43439 -0.42352 -0.41674 -0.41364 -0.41033 -0.40263 -0.40000 -0.35405 -0.35359 -0.34705 -0.32409 -0.02248 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3.70102 3.97863 4.44509 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 47 48 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 H F -0.013083 -0.250748 0.050982 0.092747 0.103097 0.056900 0.104997 0.082134 0.071964 0.135956 0.136574 1.357534 -0.447773 -0.505530 -0.389925 -0.332257 -0.437422 -0.157519 -0.299514 0.060450 0.053439 0.050854 0.082023 0.049764 0.050492 0.067545 0.053358 0.052448 0.320228 0.021231 0.025960 -0.422745 0.304065 0.061374 0.027658 -0.162499 -0.025108 -0.032592 -0.093548 0.034698 -0.096608 0.036084 0.285619 0.045747 0.046340 -0.221807 0.273175 -0.306759 -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 48 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 F -0.013083 -0.250748 0.246826 0.244031 0.344494 1.357534 -0.447773 -0.505530 -0.389925 -0.332257 -0.437422 -0.157519 -0.299514 0.164743 0.182279 0.173351 0.367419 -0.422745 0.393097 -0.162499 0.009590 0.003492 -0.047801 -0.050268 0.285619 -0.221807 -0.033584 0.00000 281.954 -1.329 319.725 -15.662 -3.294 226.476 250.822 0.434 253.811 -14.080 3.534 209.022 -173.9324 -5.4359 0.0005 0.0009 0.0014 1.7846 5.2460 10.7803 14.6679 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -173.9314 10.4395 14.1879 16.4274 22.6036 31.4696 44.9353 51.3912 57.1076 64.1369 81.3626 82.5485 88.9787 119.5910 133.9447 144.7174 167.3199 184.2071 187.1426 220.3119 222.8968 256.2619 268.1724 294.7968 321.4026 336.3059 343.2718 356.9951 360.3645 371.3477 401.5764 407.4646 431.1357 433.4968 460.5358 461.6051 493.9478 502.0042 517.8570 519.3083 533.5497 557.7766 566.5636 570.7453 585.2972 649.0959 658.4755 673.3331 705.0427 720.1630 730.0147 736.2333 775.5479 811.4384 839.3221 850.0234 856.8482 861.2143 873.2134 874.8742 914.7820 918.4968 962.4244 965.1943 972.3584 978.5239 981.0537 989.8950 1008.3569 1008.9513 1011.6886 1028.7743 1045.7023 1051.0856 1058.5795 1078.4539 1085.1535 1086.9100 1101.9774 1106.7100 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