Gaussian 16 GINC-IRENE3790 ZOUBRITL Me_bicyclo-TS1 init DZ ES64L-G16RevC.01 24-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Opt=(MaxStep=10,ModRedundant) Pop=(Regular,Orbitals=20) 216.9888999999999 0 1 AuxInfo=1/0/N:11,15,2,4,31,36,25,28,27,30,3,7,23,24,5,9,22,19;21/E:(1,2)(5,6)(7,8,9,10)(13,14);/CRV:3.3,4.3,11.3,12.3,15.3,16.3,17.4;/rA:44nHC3C3C3C3HC3HC3HCHHHCHHHNHH0B4CCCHCCHCCHHHHCHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;;s5s20;s22;s22;s23;s23;s23;s24;s24;s24;s25s28;s25;s25;s27;s27;s27s30;s28;s28;s30;s30;s31;s31;s36;s36;/rC:.3368,.4669,.0705;1.4138,.3387,.0895;2.2468,1.4403,-.0604;1.9593,-.9292,.2694;3.6418,1.3197,-.0437;1.8014,2.4224,-.1919;3.3386,-1.0817,.293;1.3145,-1.7926,.3899;4.1593,.0318,.1333;3.7736,-2.0666,.4311;6.135,-.6898,-1.0799;5.7235,-.1722,-1.9468;7.2226,-.5843,-1.0895;5.8828,-1.7565,-1.1544;6.1474,-.6936,1.3518;5.9115,-1.7632,1.4296;7.2342,-.5797,1.3493;5.7422,-.181,2.2255;5.601,-.0867,.1426;5.908,2.3452,.2309;5.8146,1.5032,.1603;4.5789,2.6105,-.2562;4.7393,3.6728,.8873;4.183,3.2783,-1.6246;3.3676,4.3709,1.0693;5.0114,3.2192,1.845;5.8933,4.6205,.4706;2.8142,3.9767,-1.4203;4.0615,2.5589,-2.4434;5.3401,4.232,-2.0201;2.737,4.9298,-.2166;3.46,5.1769,1.8078;2.678,3.638,1.5072;6.8281,4.0475,.5196;5.9935,5.425,1.2096;5.7661,5.2332,-.9337;2.5376,4.5198,-2.3325;2.0562,3.1926,-1.2931;6.2075,3.6121,-2.282;5.0715,4.7781,-2.933;1.6847,5.162,-.0207;3.2018,5.8831,-.4722;5.0657,6.0692,-.9093;6.7304,5.6683,-1.2172; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=Me_bicyclo-TS1.log NProcShared=64 Mem=60GB Chk=Me_bicyclo-TS1_init_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=120,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 Me_bicyclo-TS1 init DZ Add virtual bond connecting atoms B22 and H20 Dist= 2.72D+00. The following ModRedundant input section has been read: B 20 22 F B 20 21 F B 19 21 F 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 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 19 20 20 22 22 23 23 23 24 24 24 25 25 25 27 27 27 28 28 28 30 30 30 31 31 36 36 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 31 37 38 36 39 40 41 42 43 44 1.0848 1.3892 1.3919 1.4003 1.0863 1.3879 1.0843 1.3992 1.6092 1.3925 1.0855 1.4466 1.0904 1.0928 1.0986 1.464 1.0981 1.0927 1.0911 1.4592 1.6043 0.8501 1.4402 1.569 1.5733 1.5499 1.094 1.5503 1.5502 1.0967 1.5507 1.5374 1.097 1.0975 1.0975 1.097 1.5374 1.5373 1.0971 1.0979 1.5376 1.0979 1.0971 1.0952 1.091 1.0909 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|Frozen|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 11 21 5 5 5 20 20 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 31 31 32 23 23 23 34 34 35 24 24 24 31 31 37 24 24 24 36 36 39 25 25 25 28 28 41 27 27 27 30 30 43 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 20 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 27 27 27 27 27 27 28 28 28 28 28 28 30 30 30 30 30 30 31 31 31 31 31 31 36 36 36 36 36 36 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 15 22 20 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 31 37 38 37 38 38 36 39 40 39 40 40 28 41 42 41 42 42 30 43 44 43 44 44 119.9745 119.9347 120.0904 121.8495 118.9567 119.1936 119.4526 120.4403 120.1071 116.6952 120.626 122.662 119.7314 120.0083 120.2598 122.1791 116.4086 121.4123 108.8315 108.6814 109.3063 108.7631 109.3063 111.8998 108.3811 108.7287 112.5475 108.8011 109.0969 109.2172 113.0716 114.3669 112.5813 93.0395 110.1809 120.4254 107.9894 77.5169 127.1959 111.8542 107.458 112.4975 107.1053 107.7023 114.5196 107.6782 107.3839 113.502 107.1654 107.2248 114.5461 107.1965 115.3771 109.5993 107.5872 109.3008 108.5854 105.9612 107.6247 109.5877 115.3109 105.9661 108.6193 109.3087 115.2672 109.6341 107.6461 109.3572 108.5052 106.0126 115.2759 107.6454 109.6133 108.5006 109.3675 106.0196 114.1367 108.7563 109.8017 108.6473 109.6935 105.4299 114.1327 109.7572 108.7753 109.6926 108.6495 105.4619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 9 9 9 4 4 10 10 5 5 7 7 12 12 13 13 14 14 16 16 17 17 18 18 21 21 21 5 5 5 20 20 20 24 24 24 5 5 5 20 20 20 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 25 25 25 26 26 26 22 22 22 29 29 29 30 30 30 22 22 22 28 28 28 29 29 29 23 23 23 32 32 32 33 33 33 23 23 23 34 34 34 35 35 35 24 24 24 37 37 37 38 38 38 24 24 24 39 39 39 40 40 40 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 22 22 22 22 22 22 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 36 36 36 36 36 36 36 36 36 31 31 31 31 31 31 31 31 31 36 36 36 36 36 36 36 36 36 5 6 5 6 7 8 7 8 9 22 9 22 9 10 9 10 7 19 7 19 20 23 24 20 23 24 5 19 5 19 11 15 11 15 9 15 9 15 9 15 9 11 9 11 9 11 5 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 31 37 38 31 37 38 31 37 38 36 39 40 36 39 40 36 39 40 28 41 42 28 41 42 28 41 42 30 43 44 30 43 44 30 43 44 25 41 42 25 41 42 25 41 42 27 43 44 27 43 44 27 43 44 -179.9235 0.2215 0.3314 -179.5236 -179.9603 0.0789 -0.2151 179.8241 -0.0586 178.4894 179.796 -1.656 -0.1648 -179.9036 179.7961 0.0573 -0.333 179.6855 -178.8489 1.1697 160.9725 73.9078 -56.2268 -20.5684 -107.6331 122.2323 0.4499 -179.5695 -179.8119 0.1686 -106.517 122.8572 73.5014 -57.1244 50.7217 -177.7626 169.7422 -58.7421 -69.7168 61.7989 69.6829 -61.1824 -169.9814 59.1533 -51.1743 177.9604 22.5241 140.6384 -111.2657 -66.9925 51.3839 169.5059 -173.2377 -54.8614 63.2607 61.4289 179.8052 -62.0727 73.1898 -45.1372 -163.2848 -152.2401 89.4329 -28.7147 -61.5513 -179.8783 61.9741 -51.7152 -175.5793 69.6444 -173.144 62.9919 -51.7844 67.1234 -56.7407 -171.517 -69.2354 175.9684 52.1523 171.7275 56.9313 -66.8848 51.9815 -62.8147 173.3692 51.8816 175.7672 -69.3461 174.195 -61.9195 52.9672 -66.9973 56.8882 171.7749 -51.8339 69.3933 -175.7229 67.168 -171.6048 -56.7211 -174.0083 -52.7812 62.1026 44.2193 165.6982 -79.4101 168.24 -70.2811 44.6107 -76.5997 44.8792 159.771 -44.426 79.1646 -165.919 76.4225 -159.9869 -45.0705 -168.3887 -44.7981 70.1183 -44.3353 -165.8744 79.3524 -168.3665 70.0944 -44.6788 76.4258 -45.1133 -159.8866 44.2748 -79.3507 165.8372 -76.4879 159.8866 45.0746 168.2931 44.6676 -70.1445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 15 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00355 0.00464 0.00592 0.00783 0.00843 0.00925 0.01228 0.01383 0.01684 0.01929 0.01963 0.02116 0.02142 0.02182 0.02217 0.02221 0.02235 0.02253 0.02358 0.02508 0.02702 0.03458 0.03698 0.03926 0.03977 0.04096 0.04169 0.04531 0.04569 0.04649 0.04748 0.04847 0.04978 0.05044 0.05197 0.05321 0.06429 0.06648 0.07147 0.07265 0.07294 0.07610 0.07648 0.08212 0.08639 0.08672 0.08707 0.08712 0.08793 0.08859 0.09126 0.09809 0.10008 0.10486 0.11852 0.12521 0.13043 0.15663 0.15935 0.15989 0.15999 0.16000 0.16002 0.16007 0.16035 0.16069 0.16094 0.16455 0.16737 0.18018 0.19251 0.19780 0.20181 0.20790 0.22006 0.22566 0.23513 0.23910 0.24899 0.25666 0.25750 0.26581 0.27589 0.27989 0.28110 0.28482 0.28917 0.29621 0.33120 0.33836 0.33919 0.33931 0.33962 0.33980 0.34012 0.34028 0.34039 0.34136 0.34207 0.34223 0.34304 0.34316 0.34496 0.34506 0.34641 0.34700 0.34813 0.34849 0.35354 0.35422 0.35486 0.36059 0.36502 0.37049 0.37724 0.39233 0.42312 0.44512 0.46543 0.46905 0.47466 0.48064 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 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1.92377 2.00429 1.84562 1.89804 1.89587 2.00788 1.92491 1.87875 1.89555 1.89997 1.85017 2.01970 1.87188 1.93013 1.89038 1.89635 1.84719 2.00702 1.89823 1.91117 1.89953 1.90342 1.83678 2.00401 1.90455 1.90111 1.91107 1.89889 1.83679 -3.14071 -0.00518 0.00240 3.13794 3.13748 0.00033 -0.00564 3.14039 0.00729 3.10235 -3.12817 -0.03311 -0.00114 -3.13297 3.13604 0.00421 -0.01432 3.12707 -3.11068 0.03071 2.68539 0.82731 -1.55333 -0.50494 -2.36302 1.53952 0.01160 -3.12978 -3.13975 0.00205 -1.85230 2.14766 1.28909 -0.99413 0.87467 -3.11070 2.95226 -1.03311 -1.22731 1.07051 1.21853 -1.07111 -2.96505 1.02849 -0.89171 3.10183 0.60390 2.79261 -1.58800 -1.35575 0.70421 2.78116 2.92702 -1.29621 0.78075 1.08784 -3.13539 -1.05843 1.32901 -0.69136 -2.77606 -2.86082 1.40200 -0.68269 -1.15149 3.11133 1.02663 -0.85129 -3.00065 1.28865 -2.96564 1.16818 -0.82570 1.26543 -0.88393 -2.87782 -1.18014 3.09207 0.94420 2.99233 0.98135 -1.16652 0.94514 -1.06584 3.06948 1.00416 -3.12800 -1.11703 3.09138 -1.04079 0.97018 -1.12730 1.02372 3.03469 -0.87900 1.23249 -3.04439 1.20927 -2.96243 -0.95612 -3.01616 -0.90468 1.10164 0.68984 2.82459 -1.46008 2.84710 -1.30133 0.69719 -1.44526 0.68949 2.68800 -0.76899 1.38362 -2.90301 1.35070 -2.77987 -0.78332 -2.93173 -0.77911 1.21743 -0.77700 -2.91105 1.37704 -2.94357 1.20556 -0.78953 1.33264 -0.80141 -2.79650 0.73412 -1.41501 2.86934 -1.36737 2.76669 0.76786 2.91699 0.76786 -1.23098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000008 0.001422 0.000283 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.488134e-08 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 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 19 20 20 22 22 23 23 23 24 24 24 25 25 25 27 27 27 28 28 28 30 30 30 31 31 36 36 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 31 37 38 36 39 40 41 42 43 44 1.086 1.3921 1.3918 1.4032 1.0846 1.3899 1.0855 1.4068 1.6093 1.3934 1.0868 1.4482 1.0911 1.0938 1.0996 1.4627 1.0989 1.0938 1.0921 1.4613 1.6043 0.8501 1.4402 1.6197 1.6131 1.5485 1.0984 1.5446 1.5452 1.0991 1.5424 1.5428 1.0992 1.0957 1.0999 1.099 1.5398 1.5395 1.0987 1.0984 1.5414 1.0998 1.0992 1.0968 1.0931 1.0931 1.0969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0022|-DE/DX = -0.0028|-DE/DX = -0.001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 11 21 5 5 5 20 20 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 31 31 32 23 23 23 34 34 35 24 24 24 31 31 37 24 24 24 36 36 39 25 25 25 28 28 41 27 27 27 30 30 43 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 20 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 27 27 27 27 27 27 28 28 28 28 28 28 30 30 30 30 30 30 31 31 31 31 31 31 36 36 36 36 36 36 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 15 22 20 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 31 37 38 37 38 38 36 39 40 39 40 40 28 41 42 41 42 42 30 43 44 43 44 44 119.7585 120.0204 120.2211 122.3249 118.2333 119.4408 119.1733 120.617 120.2092 115.8324 123.3527 120.7609 119.8606 120.0976 120.0395 122.5828 116.7421 120.6751 108.8715 108.7132 109.2374 108.7396 109.3224 111.9058 108.3323 108.731 112.6482 108.8334 109.0384 109.1886 113.3462 114.2757 112.591 91.8094 108.8319 121.9426 117.3584 93.245 103.6022 107.6214 108.8397 111.9627 109.4311 106.9619 112.2278 107.431 105.9611 112.1766 110.4561 106.444 114.7099 107.1318 115.835 109.461 108.3416 108.5914 108.8646 105.2245 108.2591 110.2216 114.8364 105.748 108.7504 108.6282 115.0431 110.2909 107.6438 108.6049 108.8626 106.0052 115.7188 107.2506 110.5888 108.3108 108.6545 105.8351 114.9933 108.7633 109.5014 108.8352 109.0558 105.2406 114.819 109.1244 108.9291 109.4951 108.7972 105.2396 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 9 9 9 4 4 10 10 5 5 7 7 12 12 13 13 14 14 16 16 17 17 18 18 21 21 21 5 5 5 20 20 20 24 24 24 5 5 5 20 20 20 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 25 25 25 26 26 26 22 22 22 29 29 29 30 30 30 22 22 22 28 28 28 29 29 29 23 23 23 32 32 32 33 33 33 23 23 23 34 34 34 35 35 35 24 24 24 37 37 37 38 38 38 24 24 24 39 39 39 40 40 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 22 22 22 22 22 22 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 36 36 36 36 36 36 36 36 36 31 31 31 31 31 31 31 31 31 36 36 36 36 36 36 36 36 5 6 5 6 7 8 7 8 9 22 9 22 9 10 9 10 7 19 7 19 20 23 24 20 23 24 5 19 5 19 11 15 11 15 9 15 9 15 9 15 9 11 9 11 9 11 5 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 31 37 38 31 37 38 31 37 38 36 39 40 36 39 40 36 39 40 28 41 42 28 41 42 28 41 42 30 43 44 30 43 44 30 43 44 25 41 42 25 41 42 25 41 42 27 43 44 27 43 44 27 43 -179.9478 -0.3036 0.1436 179.7879 179.7624 0.0157 -0.3292 179.924 0.4159 177.7549 -179.2242 -1.8852 -0.0626 -179.5112 179.6852 0.2366 -0.8222 179.1805 -178.2356 1.7671 153.846 47.3997 -89.0091 -28.9414 -135.3876 88.2036 0.666 -179.3368 -179.8851 0.1121 -106.1456 123.0365 73.857 -56.9609 50.0873 -178.2616 169.1251 -59.2239 -70.3487 61.3024 69.8418 -61.3443 -169.8593 58.9546 -51.0643 177.7496 34.6107 160.0069 -90.9864 -77.6948 40.3374 159.3345 167.7007 -74.2671 44.73 62.3241 -179.6437 -60.6466 76.1534 -39.602 -159.0451 -163.9039 80.3407 -39.1024 -65.974 178.2706 58.8275 -48.7694 -171.9149 73.8448 -169.915 66.9395 -47.3008 72.5064 -50.6391 -164.8794 -67.6138 177.1658 54.1009 171.4505 56.2301 -66.8349 54.1515 -61.0689 175.8661 57.5406 -179.2164 -63.9977 177.1284 -59.6285 55.5902 -64.5834 58.6597 173.8784 -50.3728 70.6054 -174.4422 69.2784 -169.7434 -54.791 -172.8221 -51.8439 63.1085 39.5245 161.8384 -83.6528 163.1253 -74.5608 39.9479 -82.813 39.5009 154.0096 -44.0673 79.2674 -166.337 77.3798 -159.2855 -44.8899 -167.9816 -44.647 69.7487 -44.5238 -166.799 78.8909 -168.6599 69.065 -45.2451 76.3508 -45.9243 -160.2344 42.071 -81.0655 164.412 -78.3344 158.5292 44.0066 167.1412 44.0048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 5 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.9888999999999 AuxInfo=1/0/N:11,15,2,4,31,36,25,28,27,30,3,7,23,24,5,9,22,19;21/E:(1,2)(5,6)(7,8,9,10)(13,14);/CRV:3.3,4.3,11.3,12.3,15.3,16.3,17.4;/rA:44nHC3C3C3C3HC3HC3HCHHHCHHHNHH0B4CCCHCCHCCHHHHCHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;;s5s20;s22;s22;s23;s23;s23;s24;s24;s24;s25s28;s25;s25;s27;s27;s27s30;s28;s28;s30;s30;s31;s31;s36;s36;/rC:.3368,.4669,.0705;1.4138,.3387,.0895;2.2468,1.4403,-.0604;1.9593,-.9292,.2694;3.6418,1.3197,-.0437;1.8014,2.4224,-.1919;3.3386,-1.0817,.293;1.3145,-1.7926,.3899;4.1593,.0318,.1333;3.7736,-2.0666,.4312;6.135,-.6898,-1.0799;5.7235,-.1722,-1.9468;7.2226,-.5843,-1.0895;5.8828,-1.7565,-1.1545;6.1474,-.6936,1.3518;5.9115,-1.7632,1.4296;7.2342,-.5797,1.3493;5.7422,-.181,2.2255;5.601,-.0866,.1426;5.908,2.3452,.2309;5.8146,1.5032,.1603;4.5788,2.6105,-.2562;4.7393,3.6728,.8873;4.183,3.2783,-1.6246;3.3676,4.3709,1.0693;5.0114,3.2192,1.845;5.8933,4.6205,.4706;2.8142,3.9767,-1.4203;4.0615,2.5588,-2.4434;5.3401,4.232,-2.0201;2.737,4.9298,-.2166;3.46,5.1769,1.8078;2.678,3.638,1.5072;6.8281,4.0475,.5196;5.9935,5.425,1.2096;5.7661,5.2332,-.9337;2.5376,4.5198,-2.3325;2.0562,3.1926,-1.2931;6.2075,3.6121,-2.282;5.0715,4.7781,-2.933;1.6847,5.162,-.0207;3.2018,5.8831,-.4722;5.0657,6.0692,-.9093;6.7304,5.6683,-1.2172; 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3PY 3PZ 43 H 1S 2S 3PX 3PY 3PZ 44 H 1S 2S 3PX 3PY 3PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 1 H 1S|2S|3PX|3PY|3PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 H 1S|2S|3PX|3PY|3PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|10 H 1S|2S|3PX|3PY|3PZ|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 H 1S|2S|3PX|3PY|3PZ|13 H 1S|2S|3PX|3PY|3PZ|14 H 1S|2S|3PX|3PY|3PZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 H 1S|2S|3PX|3PY|3PZ|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 H 1S|2S|3PX|3PY|3PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|29 H 1S|2S|3PX|3PY|3PZ|30 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|31 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ|36 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|37 H 1S|2S|3PX|3PY|3PZ|38 H 1S|2S|3PX|3PY|3PZ|39 H 1S|2S|3PX|3PY|3PZ|40 H 1S|2S|3PX|3PY|3PZ|41 H 1S|2S|3PX|3PY|3PZ|42 H 1S|2S|3PX|3PY|3PZ|43 H 1S|2S|3PX|3PY|3PZ|44 H 1S|2S|3PX|3PY|3PZ 0.53330 0.32967 0.00725 0.00187 0.00287 1.99655 0.67845 0.73391 0.75997 0.56549 0.48967 0.25717 0.17302 0.42272 0.00266 0.00279 0.00674 0.01291 0.01002 1.99659 0.67752 0.74456 0.74563 0.56561 0.52268 0.22218 0.25639 0.42980 0.00312 0.00513 0.00353 0.01041 0.01353 1.99651 0.67719 0.74142 0.74936 0.57305 0.50354 0.21554 0.23974 0.42399 0.00309 0.00522 0.00397 0.01060 0.01223 1.99724 0.67660 0.74693 0.76904 0.53132 0.52622 0.14697 0.15084 0.36248 0.00292 0.00525 0.00532 0.00990 0.00873 0.53380 0.34708 0.00305 0.00681 0.00272 1.99654 0.67679 0.74817 0.74245 0.57860 0.47796 0.20398 0.22197 0.42806 0.00326 0.00564 0.00370 0.00971 0.01200 0.53291 0.32721 0.00350 0.00583 0.00277 1.99665 0.67570 0.65183 0.77858 0.60788 0.42939 0.11535 0.15962 0.40604 0.00399 0.00666 0.00758 0.01877 0.01813 0.53094 0.33782 0.00310 0.00639 0.00274 1.99641 0.65786 0.73417 0.72120 0.62948 0.56298 0.34833 0.33115 0.18091 0.01265 0.00784 0.01047 0.01012 0.00341 0.52651 0.30921 0.00381 0.00379 0.00347 0.52879 0.32141 0.00661 0.00235 0.00184 0.52696 0.33806 0.00242 0.00669 0.00168 1.99636 0.65663 0.69643 0.70175 0.68876 0.56274 0.29135 0.29762 0.27633 0.01075 0.00730 0.00748 0.01425 0.00473 0.52713 0.33601 0.00214 0.00686 0.00188 0.52847 0.32010 0.00658 0.00219 0.00203 0.52718 0.31012 0.00211 0.00257 0.00615 1.99727 0.75068 0.78481 0.95951 0.75462 0.87454 0.39411 0.61701 0.36056 0.00974 0.00968 0.00812 0.00802 0.00533 0.54164 0.44321 0.00283 0.00643 0.00201 0.43594 0.35608 0.00152 0.01892 0.00178 1.99751 0.53115 0.33177 0.57186 0.60629 0.32078 0.13034 0.11719 0.20347 0.01572 0.00583 0.01446 0.01093 0.01425 1.99739 0.64030 0.65761 0.70796 0.70796 0.58774 0.22816 0.30666 0.30726 0.01046 0.00361 0.00490 0.00646 0.00908 1.99734 0.64351 0.65996 0.67770 0.74030 0.56599 0.22218 0.27383 0.31221 0.00590 0.00381 0.00891 0.00731 0.00864 1.99695 0.64907 0.69382 0.69645 0.68468 0.57881 0.29361 0.32093 0.27273 0.00775 0.00680 0.00901 0.00693 0.00778 0.53267 0.37529 0.00211 0.00323 0.00648 1.99691 0.64908 0.69248 0.69695 0.68511 0.57890 0.29237 0.31373 0.27614 0.00740 0.00612 0.00997 0.00662 0.00841 1.99695 0.64883 0.69309 0.69138 0.69207 0.57682 0.29051 0.28790 0.31005 0.01027 0.00374 0.00790 0.00507 0.01157 0.53400 0.38672 0.00219 0.00505 0.00479 1.99687 0.64910 0.69361 0.69093 0.69119 0.57412 0.29839 0.27712 0.30471 0.00979 0.00289 0.00942 0.00514 0.01122 1.99686 0.64852 0.70561 0.69566 0.68344 0.56999 0.32942 0.30134 0.25069 0.01043 0.00432 0.00821 0.00724 0.00711 0.53068 0.36208 0.00225 0.00561 0.00334 0.53330 0.35396 0.00487 0.00366 0.00291 0.53193 0.36062 0.00495 0.00347 0.00278 0.53133 0.36232 0.00221 0.00527 0.00364 1.99686 0.64855 0.70657 0.69404 0.68422 0.57115 0.33178 0.29738 0.24905 0.01060 0.00401 0.00835 0.00514 0.00927 0.53129 0.36238 0.00224 0.00277 0.00615 0.52981 0.35704 0.00445 0.00453 0.00235 0.53170 0.36730 0.00514 0.00374 0.00234 0.53121 0.36410 0.00224 0.00294 0.00596 0.53196 0.35353 0.00643 0.00252 0.00222 0.53296 0.34873 0.00383 0.00529 0.00249 0.53262 0.34883 0.00427 0.00494 0.00242 0.53206 0.35426 0.00617 0.00281 0.00220 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 H C C C C H C H C H C H H H C H H H N H H B C C C H C C H C C H H H H C H H H H H H H H 0.125049 -0.112074 -0.196694 -0.155445 0.060266 0.106534 -0.108819 0.127787 0.123845 0.119010 -0.206982 0.153212 0.138991 0.124195 -0.212482 0.125986 0.140637 0.151879 -0.533992 0.003873 0.185763 0.128439 -0.175542 -0.127587 -0.225318 0.080227 -0.220190 -0.226140 0.067252 -0.214492 -0.218835 0.096043 0.101291 0.096247 0.095231 -0.216957 0.095167 0.101825 0.089772 0.093560 0.103336 0.106706 0.106917 0.102507 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 63 64 65 66 67 68 69 70 71 72 O O O O O V V V V V -0.334382 -0.331887 -0.321105 -0.313246 -0.293534 0.069690 0.071857 0.136069 0.164535 0.169125 1.205048 1.390106 1.266335 1.495977 1.284709 1.348285 1.359004 1.029561 0.931302 1.034070 6.998339041384D+02 1.8374 -3.5688 -0.0820 4.0148 -89.8447 -119.2843 -114.3789 -16.6750 -1.5849 0.4882 17.9913 -11.4483 -6.5430 -16.6750 -1.5849 0.4882 -1226.1458 -750.7527 34.0500 -506.7739 -317.8190 8.3565 -471.7641 -241.8906 15.6975 3.1041 -12186.9472 -6931.7625 -878.7400 -3484.2634 285.3632 -3260.9365 269.7688 281.2323 273.7285 -3583.6959 -2385.7038 -1302.3728 110.2985 106.8595 -1050.1650 0 -704.7500628 8.237E-9 3.714E-4 13.3760538,-8.5115252,-4.8645286,-12.3974415,-1.1783316,0.3629376 C01 [X(C16H26B1N1)] 0.722877 -1.4040617 -0.0322576 -0.000000994 0.000001744 -0.000001887 -0.000001566 0.000013527 0.000006662 0.000022203 -0.000024584 -0.000027132 -0.000012745 -0.000013631 -0.000001831 -0.000026006 0.000010621 -0.000001600 -0.000007300 0.000032181 0.000006412 0.000022214 0.000009738 -0.000005123 -0.000001546 0.000002312 -0.000003963 0.000029768 0.000011298 0.000008180 0.000002511 0.000000464 -0.000003290 0.000013714 -0.000001409 0.000002702 0.000001801 0.000006327 -0.000004417 0.000001089 -0.000003365 -0.000003673 -0.000004353 -0.000000067 -0.000007654 -0.000012626 0.000009064 -0.000030446 0.000002389 0.000000368 0.000006856 0.000002556 -0.000005219 -0.000001935 0.000003119 0.000004344 0.000003113 0.000305876 0.002431099 0.000393239 -0.001196323 -0.002739752 -0.001209303 -0.000070790 0.000487890 0.000621520 0.000936716 -0.000189009 0.000303922 0.000001813 -0.000034822 -0.000037437 -0.000002815 -0.000011481 -0.000060789 -0.000008462 0.000004573 0.000007287 -0.000006070 0.000006174 0.000013434 -0.000015039 0.000006688 0.000020152 0.000004572 0.000014581 0.000011273 0.000010244 -0.000001067 0.000005959 -0.000001146 -0.000014599 -0.000000882 -0.000001264 -0.000004194 -0.000018005 0.000006230 -0.000002305 0.000004064 -0.000000257 -0.000013439 -0.000007593 0.000008290 0.000000970 0.000003752 0.000005418 -0.000002351 -0.000003059 0.000004775 0.000007264 -0.000015559 0.000008602 -0.000002587 0.000002567 -0.000012772 -0.000007747 0.000004711 -0.000002066 0.000002128 0.000002492 -0.000002827 0.000006947 -0.000002224 -0.000000394 0.000001692 0.000005929 -0.000008348 -0.000002897 0.000001888 -0.000000038 0.000002795 0.000005764 0.000001845 -0.000000263 0.000005921 216.9888999999999 AuxInfo=1/0/N:11,15,2,4,31,36,25,28,27,30,3,7,23,24,5,9,22,19;21/E:(1,2)(5,6)(7,8,9,10)(13,14);/CRV:3.3,4.3,11.3,12.3,15.3,16.3,17.4;/rA:44nHC3C3C3C3HC3HC3HCHHHCHHHNHH0B4CCCHCCHCCHHHHCHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;;s5s20;s22;s22;s23;s23;s23;s24;s24;s24;s25s28;s25;s25;s27;s27;s27s30;s28;s28;s30;s30;s31;s31;s36;s36;/rC:.3809,.2155,1.0504;1.4378,.1455,.8109;2.1821,1.3069,.6231;2.0444,-1.1017,.6944;3.5499,1.2793,.3111;1.6761,2.2615,.718;3.397,-1.1708,.3824;1.4704,-2.0114,.8407;4.1253,.0014,.1897;3.8841,-2.137,.28;5.78,-.4617,-1.5317;5.1621,.1381,-2.2018;6.8329,-.2936,-1.776;5.5454,-1.524,-1.6918;6.3555,-.7822,.8099;6.1631,-1.8641,.7943;7.4106,-.617,.574;6.1558,-.405,1.8152;5.5321,-.0503,-.1501;5.7993,2.3274,.3545;5.7284,1.5246,.084;4.4219,2.6039,.0376;4.3581,3.8898,1.0203;4.4839,3.1507,-1.4787;3.0611,4.682,.7238;4.32,3.5969,2.0783;5.6259,4.75,.8239;3.1273,3.8443,-1.7361;4.5601,2.3348,-2.2112;5.7179,4.0549,-1.6757;2.7846,4.987,-.763;3.0761,5.6304,1.2792;2.2135,4.1217,1.1341;6.49,4.1803,1.1961;5.5727,5.653,1.448;5.9014,5.1731,-.6308;3.0873,4.2341,-2.7626;2.3438,3.077,-1.6728;6.6054,3.4061,-1.647;5.7095,4.5075,-2.6773;1.7249,5.2451,-.8791;3.3332,5.8847,-1.0595;5.2583,6.0195,-.8856;6.9261,5.5581,-.7015; Gaussian 16 GINC-IRENE3790 ZOUBRITL Me_bicyclo-TS1 prefreq DZ ES64L-G16RevC.01 24-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP Freq # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Pop=(Regular,Orbitals=20) Guess=TCheck Geom=(Check,ReadOptimize) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.9888999999999 AuxInfo=1/0/N:11,15,2,4,31,36,25,28,27,30,3,7,23,24,5,9,22,19;21/E:(1,2)(5,6)(7,8,9,10)(13,14);/CRV:3.3,4.3,11.3,12.3,15.3,16.3,17.4;/rA:44nHC3C3C3C3HC3HC3HCHHHCHHHNHH0B4CCCHCCHCCHHHHCHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;;s5s20;s22;s22;s23;s23;s23;s24;s24;s24;s25s28;s25;s25;s27;s27;s27s30;s28;s28;s30;s30;s31;s31;s36;s36;/rC:.3809,.2155,1.0504;1.4378,.1455,.8109;2.1821,1.3069,.6231;2.0444,-1.1017,.6944;3.5499,1.2793,.3111;1.6761,2.2615,.718;3.397,-1.1708,.3824;1.4705,-2.0114,.8407;4.1253,.0014,.1897;3.8841,-2.137,.28;5.78,-.4617,-1.5317;5.1621,.1381,-2.2018;6.8329,-.2936,-1.776;5.5454,-1.524,-1.6918;6.3555,-.7822,.8099;6.1631,-1.8641,.7943;7.4106,-.617,.574;6.1558,-.405,1.8152;5.5321,-.0503,-.1501;5.7993,2.3274,.3545;5.7284,1.5246,.084;4.4219,2.6039,.0376;4.3581,3.8898,1.0203;4.4839,3.1507,-1.4787;3.0611,4.682,.7238;4.32,3.5969,2.0783;5.6259,4.75,.8239;3.1273,3.8443,-1.7361;4.5601,2.3348,-2.2112;5.7179,4.0549,-1.6757;2.7846,4.987,-.763;3.0761,5.6304,1.2792;2.2135,4.1217,1.1341;6.49,4.1803,1.1961;5.5727,5.653,1.448;5.9014,5.1731,-.6308;3.0873,4.2341,-2.7626;2.3438,3.077,-1.6728;6.6054,3.4061,-1.647;5.7095,4.5075,-2.6773;1.7249,5.2451,-.8791;3.3332,5.8847,-1.0595;5.2583,6.0195,-.8856;6.9261,5.5581,-.7015; NProcShared=64 Mem=60GB OldChk=Me_bicyclo-TS1_init_DZ.chk Chk=Me_bicyclo-TS1_prefreq_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,10=4,29=6002,30=1,38=1/1,3 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=2,72=13,74=-58,116=-2,140=1/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13,98=1/2 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=1,31=1/2 6/28=1,96=20/1 7/8=1,10=1,25=1,30=1/1,2,3,16 1/6=300,10=4,30=1/3 99//99 Me_bicyclo-TS1 prefreq DZ Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_bicyclo-TS1_prefreq_DZ.chk" 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 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 20 20 22 22 23 23 23 24 24 24 25 25 25 27 27 27 28 28 28 30 30 30 31 31 36 36 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 31 37 38 36 39 40 41 42 43 44 1.086 1.3921 1.3918 1.4032 1.0846 1.3899 1.0855 1.4068 1.6093 1.3934 1.0868 1.4482 1.0911 1.0938 1.0996 1.4627 1.0989 1.0938 1.0921 1.4613 0.8501 1.4402 1.6197 1.6131 1.5485 1.0984 1.5446 1.5452 1.0991 1.5424 1.5428 1.0992 1.0957 1.0999 1.099 1.5398 1.5395 1.0987 1.0984 1.5414 1.0998 1.0992 1.0968 1.0931 1.0931 1.0969 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 11 21 5 5 5 20 20 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 31 31 32 23 23 23 34 34 35 24 24 24 31 31 37 24 24 24 36 36 39 25 25 25 28 28 41 27 27 27 30 30 43 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 20 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 27 27 27 27 27 27 28 28 28 28 28 28 30 30 30 30 30 30 31 31 31 31 31 31 36 36 36 36 36 36 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 15 22 20 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 31 37 38 37 38 38 36 39 40 39 40 40 28 41 42 41 42 42 30 43 44 43 44 44 119.7585 120.0204 120.2211 122.3249 118.2333 119.4408 119.1733 120.617 120.2092 115.8324 123.3527 120.7609 119.8606 120.0976 120.0395 122.5828 116.7421 120.6751 108.8715 108.7132 109.2374 108.7396 109.3224 111.9058 108.3323 108.731 112.6482 108.8334 109.0384 109.1886 113.3462 114.2757 112.591 91.8094 108.8319 121.9426 117.3584 93.245 103.6022 107.6214 108.8397 111.9627 109.4311 106.9619 112.2278 107.431 105.9611 112.1766 110.4561 106.444 114.7099 107.1318 115.835 109.461 108.3416 108.5914 108.8646 105.2245 108.2591 110.2216 114.8364 105.748 108.7504 108.6282 115.0431 110.2909 107.6438 108.6049 108.8626 106.0052 115.7188 107.2506 110.5888 108.3108 108.6545 105.8351 114.9933 108.7633 109.5014 108.8352 109.0558 105.2406 114.819 109.1244 108.9291 109.4951 108.7972 105.2396 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 9 9 9 4 4 10 10 5 5 7 7 12 12 13 13 14 14 16 16 17 17 18 18 21 21 21 5 5 5 20 20 20 24 24 24 5 5 5 20 20 20 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 25 25 25 26 26 26 22 22 22 29 29 29 30 30 30 22 22 22 28 28 28 29 29 29 23 23 23 32 32 32 33 33 33 23 23 23 34 34 34 35 35 35 24 24 24 37 37 37 38 38 38 24 24 24 39 39 39 40 40 40 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 22 22 22 22 22 22 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 36 36 36 36 36 36 36 36 36 31 31 31 31 31 31 31 31 31 36 36 36 36 36 36 36 36 36 5 6 5 6 7 8 7 8 9 22 9 22 9 10 9 10 7 19 7 19 20 23 24 20 23 24 5 19 5 19 11 15 11 15 9 15 9 15 9 15 9 11 9 11 9 11 5 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 31 37 38 31 37 38 31 37 38 36 39 40 36 39 40 36 39 40 28 41 42 28 41 42 28 41 42 30 43 44 30 43 44 30 43 44 25 41 42 25 41 42 25 41 42 27 43 44 27 43 44 27 43 44 -179.9478 -0.3036 0.1436 179.7879 179.7624 0.0157 -0.3292 179.924 0.4159 177.7549 -179.2242 -1.8852 -0.0626 -179.5112 179.6852 0.2366 -0.8222 179.1805 -178.2356 1.7671 153.846 47.3997 -89.0091 -28.9414 -135.3876 88.2036 0.666 -179.3368 -179.8851 0.1121 -106.1456 123.0365 73.857 -56.9609 50.0873 -178.2616 169.1251 -59.2239 -70.3487 61.3024 69.8418 -61.3443 -169.8593 58.9546 -51.0643 177.7496 34.6107 160.0069 -90.9864 -77.6948 40.3374 159.3345 167.7007 -74.2671 44.73 62.3241 -179.6437 -60.6466 76.1534 -39.602 -159.0451 -163.9039 80.3407 -39.1024 -65.974 178.2706 58.8275 -48.7694 -171.9149 73.8448 -169.915 66.9395 -47.3008 72.5064 -50.6391 -164.8794 -67.6138 177.1658 54.1009 171.4505 56.2301 -66.8349 54.1515 -61.0689 175.8661 57.5406 -179.2164 -63.9977 177.1284 -59.6285 55.5902 -64.5834 58.6597 173.8784 -50.3728 70.6054 -174.4422 69.2784 -169.7434 -54.791 -172.8221 -51.8439 63.1085 39.5245 161.8384 -83.6528 163.1253 -74.5608 39.9479 -82.813 39.5009 154.0096 -44.0673 79.2674 -166.337 77.3798 -159.2855 -44.8899 -167.9816 -44.647 69.7487 -44.5238 -166.799 78.8909 -168.6599 69.065 -45.2451 76.3508 -45.9243 -160.2344 42.071 -81.0655 164.412 -78.3344 158.5292 44.0066 167.1412 44.0048 -70.5178 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.01978 0.00219 0.00251 0.00364 0.00400 0.00413 0.00589 0.00768 0.00903 0.01282 0.01671 0.01708 0.01788 0.01799 0.01920 0.02080 0.02126 0.02241 0.02417 0.02510 0.02587 0.02656 0.02736 0.02925 0.03115 0.03454 0.03665 0.03733 0.03875 0.03893 0.03924 0.03956 0.04127 0.04213 0.04400 0.04659 0.04942 0.05053 0.05731 0.05856 0.06002 0.06187 0.06231 0.06275 0.06295 0.06326 0.07173 0.07317 0.07448 0.07707 0.07746 0.07777 0.08143 0.08838 0.09184 0.09336 0.09591 0.10488 0.10944 0.11204 0.11977 0.12317 0.12544 0.12748 0.13101 0.13880 0.14949 0.15613 0.15833 0.16359 0.17190 0.17604 0.17704 0.18011 0.18907 0.19372 0.19679 0.19730 0.19901 0.20118 0.20693 0.21247 0.23514 0.24607 0.25185 0.25646 0.26255 0.26541 0.26935 0.27262 0.28097 0.30388 0.31369 0.32522 0.32591 0.32694 0.32793 0.32832 0.32882 0.32973 0.33177 0.33255 0.33322 0.33368 0.33521 0.33814 0.34329 0.34370 0.34379 0.34543 0.34903 0.35122 0.35766 0.35849 0.36388 0.36615 0.36705 0.36894 0.37493 0.38360 0.41815 0.44097 0.47533 0.48984 0.52314 0.70365 Angle between quadratic step and forces= 69.50 degrees. 1 2 3 0.04979597 0.00103969 0.00000070 0.00051653 0.00005125 0.00005125 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 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 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 2.05222 2.63077 2.63011 2.65166 2.04951 2.62651 2.05126 2.65845 3.04105 2.63306 2.05377 2.73665 2.06196 2.06707 2.07798 2.76418 2.07670 2.06691 2.06380 2.76140 1.60641 2.72160 3.06073 3.04832 2.92622 2.07576 2.91882 2.92002 2.07707 2.91473 2.91546 2.07712 2.07057 2.07858 2.07673 2.90985 2.90921 2.07633 2.07575 2.91281 2.07825 2.07715 2.07273 2.06562 2.06561 2.07282 2.09018 2.09475 2.09825 2.13497 2.06356 2.08464 2.07997 2.10516 2.09805 2.02166 2.15291 2.10767 2.09196 2.09610 2.09508 2.13947 2.03753 2.10618 1.90017 1.89740 1.90655 1.89786 1.90804 1.95313 1.89076 1.89771 1.96608 1.89950 1.90308 1.90570 1.97826 1.99449 1.96508 1.60238 1.89948 2.12830 2.04829 1.62743 1.80820 1.87835 1.89961 1.95412 1.90993 1.86684 1.95874 1.87503 1.84937 1.95785 1.92782 1.85780 2.00207 1.86980 2.02170 1.91045 1.89092 1.89528 1.90005 1.83651 1.88948 1.92373 2.00427 1.84565 1.89805 1.89592 2.00788 1.92494 1.87874 1.89551 1.90001 1.85014 2.01967 1.87188 1.93014 1.89038 1.89638 1.84717 2.00701 1.89828 1.91116 1.89953 1.90338 1.83680 2.00397 1.90458 1.90117 1.91105 1.89887 1.83678 -3.14068 -0.00530 0.00251 3.13789 3.13745 0.00027 -0.00575 3.14027 0.00726 3.10241 -3.12805 -0.03290 -0.00109 -3.13306 3.13610 0.00413 -0.01435 3.12729 -3.11080 0.03084 2.68512 0.82728 -1.55350 -0.50512 -2.36296 1.53944 0.01162 -3.13002 -3.13959 0.00196 -1.85259 2.14739 1.28905 -0.99416 0.87419 -3.11125 2.95179 -1.03365 -1.22782 1.06993 1.21897 -1.07066 -2.96460 1.02895 -0.89124 3.10232 0.60407 2.79265 -1.58801 -1.35603 0.70402 2.78091 2.92693 -1.29621 0.78069 1.08776 -3.13537 -1.05848 1.32913 -0.69119 -2.77586 -2.86066 1.40221 -0.68247 -1.15146 3.11141 1.02673 -0.85119 -3.00048 1.28883 -2.96558 1.16832 -0.82555 1.26548 -0.88382 -2.87769 -1.18008 3.09213 0.94424 2.99238 0.98140 -1.16649 0.94512 -1.06585 3.06944 1.00427 -3.12792 -1.11697 3.09147 -1.04071 0.97023 -1.12719 1.02380 3.03475 -0.87917 1.23230 -3.04459 1.20914 -2.96258 -0.95628 -3.01631 -0.90485 1.10145 0.68983 2.82461 -1.46002 2.84707 -1.30133 0.69722 -1.44536 0.68942 2.68797 -0.76912 1.38348 -2.90313 1.35053 -2.78006 -0.78348 -2.93183 -0.77924 1.21734 -0.77709 -2.91119 1.37691 -2.94367 1.20541 -0.78968 1.33257 -0.80153 -2.79662 0.73428 -1.41486 2.86953 -1.36719 2.76686 0.76806 2.91716 0.76803 -1.23077 0.00000 0.00022 0.00064 -0.00040 0.00003 0.00041 -0.00000 -0.00275 -0.00217 -0.00025 0.00000 0.00013 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00002 -0.00065 -0.00091 0.00009 0.00016 -0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00008 0.00000 0.00000 0.00001 -0.00000 -0.00004 -0.00010 -0.00000 0.00001 -0.00003 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00003 0.00003 -0.00006 -0.00109 0.00055 0.00053 0.00012 -0.00006 -0.00006 0.00135 0.00422 -0.00557 -0.00075 0.00038 0.00037 0.00043 -0.00354 0.00311 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00158 0.00039 0.00013 0.00094 0.00036 -0.00019 0.00012 -0.00007 0.00000 -0.00003 -0.00004 0.00001 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3.161667 3.977661 2.166853 2.683327 3.098293 4.117179 3.038580 2.382988 1.093074 3.379908 4.215720 3.037152 2.387486 3.617255 1.937649 0.000000 8.628565 7.855189 6.506318 8.374534 5.543620 6.359581 7.675107 9.457233 6.286191 8.332538 6.183933 5.893973 5.950325 7.283099 6.542935 7.609767 6.324065 6.518151 5.805316 3.580842 4.280238 3.942631 3.513106 3.516243 4.211588 4.285465 2.161035 4.294030 4.273995 2.160701 4.181146 4.330187 5.257459 2.385196 2.541783 1.096891 4.553815 5.300656 2.372321 2.547131 5.213628 3.625455 1.740202 0.000000 0.6456078 0.3255738 0.2635918 1 -704.750062801 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) 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 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.11D-14 1.00D-09 XBig12= 9.56D+01 3.73D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.11D-14 1.00D-09 XBig12= 5.53D+00 2.88D-01. 132 vectors produced by pass 2 Test12= 2.11D-14 1.00D-09 XBig12= 7.81D-02 4.03D-02. 132 vectors produced by pass 3 Test12= 2.11D-14 1.00D-09 XBig12= 6.40D-04 2.46D-03. 132 vectors produced by pass 4 Test12= 2.11D-14 1.00D-09 XBig12= 3.27D-06 1.35D-04. 132 vectors produced by pass 5 Test12= 2.11D-14 1.00D-09 XBig12= 1.25D-08 8.17D-06. 103 vectors produced by pass 6 Test12= 2.11D-14 1.00D-09 XBig12= 5.39D-11 5.68D-07. 5 vectors produced by pass 7 Test12= 2.11D-14 1.00D-09 XBig12= 2.11D-13 3.35D-08. 3 vectors produced by pass 8 Test12= 2.11D-14 1.00D-09 XBig12= 8.64D-16 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 903 with 135 vectors. Isotropic polarizability for W= 0.000000 209.62 Bohr**3. 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0.00529 0.00249 0.53262 0.34883 0.00427 0.00494 0.00242 0.53206 0.35426 0.00617 0.00281 0.00220 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 H C C C C H C H C H C H H H C H H H N H H B C C C H C C H C C H H H H C H H H H H H H H 0.125049 -0.112074 -0.196694 -0.155445 0.060267 0.106534 -0.108819 0.127788 0.123845 0.119010 -0.206982 0.153212 0.138991 0.124195 -0.212482 0.125986 0.140637 0.151879 -0.533993 0.003873 0.185763 0.128438 -0.175541 -0.127586 -0.225318 0.080227 -0.220190 -0.226140 0.067252 -0.214492 -0.218835 0.096043 0.101291 0.096247 0.095231 -0.216957 0.095167 0.101824 0.089772 0.093560 0.103336 0.106706 0.106917 0.102507 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 9 11 15 19 22 23 24 25 27 28 30 31 36 C C C C C C C C N B C C C C C C C C 0.012975 -0.090160 -0.027657 0.060267 0.010191 0.123845 0.209416 0.206020 -0.348230 0.132311 -0.095314 -0.060334 -0.027984 -0.028712 -0.029148 -0.031160 -0.008793 -0.007533 0.00000 221.144 3.822 250.881 -16.157 -4.898 156.841 217.757 -1.149 230.000 -12.834 -0.469 160.383 -321.6616 -11.1646 -0.0002 0.0007 0.0008 6.8369 11.7600 43.0220 65.2854 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -321.6601 42.9931 65.2202 85.4131 94.1786 125.0289 159.0629 187.6471 215.1386 227.3523 240.2930 245.9622 255.1701 284.3164 338.8367 343.9374 358.1216 368.8737 374.7200 405.3764 492.9965 507.2555 518.2540 536.4099 574.7688 582.5150 598.3436 645.7342 682.6430 724.6873 736.6719 766.3471 768.4922 796.1397 800.4303 815.2955 833.3466 853.2995 868.1943 897.2552 903.1226 916.6905 926.7325 959.6315 974.0468 975.6395 994.6807 1012.7062 1022.0459 1023.6996 1073.3496 1076.2451 1086.8078 1095.0714 1101.9808 1107.7575 1125.8388 1129.5266 1141.9581 1145.8406 1163.5092 1166.3171 1192.4692 1196.3355 1205.4692 1212.6222 1215.6559 1259.3695 1268.8252 1271.1908 1295.8731 1305.4943 1322.4203 1332.4277 1336.1721 1340.0083 1348.5748 1360.8828 1366.0980 1386.1992 1393.5748 1402.0411 1406.4875 1409.1581 1458.5268 1482.8691 1494.8130 1496.7905 1498.4096 1501.5170 1509.7356 1511.6543 1514.6206 1515.7140 1518.4526 1529.7428 1537.1156 1548.2729 1556.8559 1652.0884 1687.1935 2867.6923 3017.4164 3020.5430 3028.8062 3029.4952 3036.4522 3037.9134 3044.1384 3050.6878 3058.7599 3061.9476 3067.6749 3071.2023 3073.9026 3096.1833 3118.3452 3121.1306 3122.5049 3142.4470 3167.0224 3177.7348 3202.6773 3210.9477 3228.1782 3238.7470 1.3457 3.5951 3.6210 2.6918 3.0711 3.0723 2.5309 2.6185 3.2123 1.2600 1.2599 2.0464 2.2299 2.3840 2.8649 2.7596 2.9210 3.2712 2.4055 1.8817 2.8219 2.2868 3.2224 3.4511 3.8088 3.3355 4.2706 3.6859 1.6235 1.6278 1.7622 2.9267 2.3406 3.6037 1.9212 2.4737 2.8800 1.6244 1.4191 1.4665 2.2388 1.6459 1.5907 2.1843 2.8343 1.4274 2.1331 1.2976 1.7513 1.9306 1.8736 1.6399 2.2313 2.1560 1.2421 1.6867 2.1788 1.5348 1.2545 1.5544 1.0908 1.1868 1.6227 1.1928 1.9944 1.7182 1.5649 1.6868 1.4607 2.8296 1.2103 1.5811 1.7349 1.6138 4.9275 1.2727 2.6015 1.4366 1.3389 1.3667 1.3439 1.3769 1.5061 1.4634 1.1616 1.2089 1.5678 1.1168 1.1518 1.1255 1.0589 1.1007 1.0857 1.1016 1.1300 1.1440 1.9536 1.0951 1.0618 5.8966 6.1104 1.0157 1.0634 1.0627 1.0455 1.0632 1.0689 1.0440 1.0772 1.0824 1.1002 1.1008 1.0712 1.0776 1.0990 1.0917 1.0988 1.0927 1.0935 1.0912 1.1045 1.1027 1.0863 1.0901 1.0951 1.0943 0.0820 0.0039 0.0091 0.0116 0.0160 0.0283 0.0377 0.0543 0.0876 0.0384 0.0429 0.0729 0.0855 0.1135 0.1938 0.1923 0.2207 0.2623 0.1990 0.1822 0.4041 0.3467 0.5099 0.5851 0.7413 0.6668 0.9008 0.9055 0.4458 0.5037 0.5635 1.0127 0.8144 1.3458 0.7252 0.9688 1.1784 0.6969 0.6302 0.6956 1.0759 0.8149 0.8049 1.1852 1.5844 0.8005 1.2434 0.7841 1.0778 1.1920 1.2717 1.1192 1.5528 1.5233 0.8887 1.2195 1.6271 1.1537 0.9638 1.2025 0.8700 0.9512 1.3595 1.0058 1.7075 1.4886 1.3625 1.5762 1.3856 2.6940 1.1975 1.5876 1.7875 1.6881 5.1832 1.3465 2.7875 1.5675 1.4721 1.5473 1.5377 1.5947 1.7554 1.7121 1.4560 1.5661 2.0640 1.4741 1.5236 1.4951 1.4220 1.4819 1.4675 1.4912 1.5351 1.5772 2.7195 1.5467 1.5163 9.4824 10.2483 4.9212 5.7043 5.7127 5.6508 5.7492 5.8063 5.6765 5.8811 5.9354 6.0647 6.0808 5.9394 5.9888 6.1180 6.1662 6.2952 6.2716 6.2820 6.3489 6.5273 6.5608 6.5650 6.6216 6.7236 6.7632 1406.6221 2.0376 0.0339 0.5917 4.5014 1.2875 0.4602 78.0025 12.8900 4.7259 0.0641 12.5423 47.8700 2.9680 1.2312 6.5874 6.1748 5.9146 0.0598 0.1475 12.5642 2.0114 11.1246 1.9971 19.7543 7.9159 0.4586 12.6383 20.3836 46.4050 21.6846 7.7933 17.9860 6.3523 14.7845 3.0180 0.9065 20.1797 1.5927 7.0766 7.4703 13.6889 18.7185 3.5030 14.5481 1.3931 33.6517 0.1778 1.0861 0.3493 2.6042 22.9820 6.7865 0.8860 8.2863 1.1877 18.7604 0.3539 7.0969 6.4559 1.3924 3.2838 11.8965 5.2402 8.4836 3.9088 17.6372 23.4569 0.3574 26.3155 1.7814 5.9494 4.4026 3.3556 17.1456 0.3377 12.2022 11.5332 0.9155 3.7097 4.3028 1.0494 2.4967 0.4746 1.4255 12.3695 5.5115 5.5705 0.1667 1.2574 12.9461 5.4234 18.5436 10.7862 5.7869 3.3077 42.2168 9.3002 128.9694 4.7395 3.7485 1920.8785 40.2467 44.3421 36.6613 28.1994 26.1253 24.1070 195.3959 97.7191 55.5105 40.6689 86.5365 111.3072 20.9188 16.8349 77.8033 58.1467 11.7038 86.7878 18.6248 17.9496 4.3644 14.8106 30.4633 27.0908 0.00 0.02 -0.00 0.00 0.01 -0.00 0.02 0.00 0.01 0.00 0.01 0.00 0.02 -0.01 0.01 0.02 0.00 0.01 -0.00 0.01 -0.00 -0.00 0.01 0.00 0.04 -0.01 -0.01 -0.00 0.01 -0.01 -0.01 -0.06 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Gaussian 16 GINC-IRENE3790 ZOUBRITL Me_bicyclo-TS1 DZ ES64L-G16RevC.01 24-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=6,ReadFC,TS,NoEigenTest,NoFreeze) Pop=(Regular,Orbitals=20) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.9888999999999 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NProcShared=64 Mem=60GB OldChk=Me_bicyclo-TS1_prefreq_DZ.chk Chk=Me_bicyclo-TS1_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/5=1,6=300,8=6,10=3,11=1,18=20,26=3,29=2002,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/5=1,6=300,8=6,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/5=1,6=300,8=6,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 Me_bicyclo-TS1 DZ Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_bicyclo-TS1_DZ.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. saddle point Step number 17 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00434 0.00217 0.00303 0.00387 0.00418 0.00532 0.00642 0.00740 0.00907 0.01392 0.01671 0.01754 0.01788 0.01803 0.01833 0.02065 0.02106 0.02238 0.02428 0.02538 0.02653 0.02733 0.02916 0.02986 0.03124 0.03414 0.03674 0.03738 0.03870 0.03885 0.03919 0.03958 0.04126 0.04213 0.04403 0.04657 0.04947 0.05053 0.05603 0.05839 0.06005 0.06182 0.06232 0.06275 0.06295 0.06323 0.07175 0.07369 0.07512 0.07746 0.07750 0.07778 0.08156 0.08840 0.09195 0.09341 0.10408 0.10942 0.11201 0.11932 0.12289 0.12527 0.12742 0.13099 0.13504 0.14526 0.15554 0.15829 0.16030 0.16838 0.17186 0.17687 0.17950 0.18292 0.19026 0.19397 0.19642 0.19743 0.19981 0.20342 0.20638 0.21244 0.23513 0.24603 0.25183 0.25608 0.26270 0.26538 0.26935 0.27263 0.28106 0.30388 0.31105 0.32522 0.32591 0.32691 0.32788 0.32832 0.32883 0.32973 0.33139 0.33253 0.33321 0.33367 0.33521 0.33815 0.34311 0.34365 0.34377 0.34538 0.34887 0.35086 0.35723 0.35815 0.36383 0.36607 0.36705 0.36893 0.37495 0.38355 0.41729 0.44042 0.47531 0.48974 0.52311 0.70618 2.167039211e-09 -2.70435329e-08 Linear search 1 2 0.00023200 0.00000003 0.00000002 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 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 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 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-0.00023 -0.00021 -0.00016 -0.00018 -0.00014 -0.00012 -0.00014 -0.00010 0.00007 0.00005 0.00009 0.00024 0.00026 0.00020 0.00012 0.00014 0.00009 0.00001 0.00003 -0.00002 -0.00014 -0.00016 -0.00018 -0.00013 -0.00015 -0.00017 -0.00013 -0.00015 -0.00017 -0.00021 -0.00018 -0.00018 -0.00016 -0.00013 -0.00013 -0.00016 -0.00013 -0.00013 -0.00003 -0.00005 -0.00005 -0.00004 -0.00006 -0.00006 -0.00003 -0.00005 -0.00005 0.00006 0.00009 0.00009 0.00003 0.00006 0.00006 0.00002 0.00005 0.00005 0.00017 0.00017 0.00018 0.00018 0.00018 0.00019 0.00020 0.00019 0.00021 0.00018 0.00020 0.00018 0.00021 0.00023 0.00021 0.00019 0.00021 0.00019 -0.00008 -0.00008 -0.00010 -0.00005 -0.00004 -0.00006 -0.00006 -0.00005 -0.00007 -0.00014 -0.00015 -0.00013 -0.00016 -0.00018 -0.00016 -0.00017 -0.00018 -0.00016 2.05210 2.63062 2.62880 2.65040 2.05001 2.62725 2.05162 2.66048 3.02550 2.63590 2.05387 2.73259 2.06238 2.06812 2.08280 2.75777 2.08102 2.06813 2.06561 2.75718 1.49389 2.99807 3.04465 3.03006 2.93454 2.07511 2.91931 2.92398 2.07275 2.91559 2.91285 2.07616 2.07031 2.07840 2.07584 2.91001 2.90523 2.07529 2.07658 2.91361 2.07706 2.07628 2.07208 2.06504 2.06521 2.07231 2.09243 2.09735 2.09339 2.13513 2.06434 2.08372 2.08149 2.10437 2.09733 2.03211 2.12847 2.12218 2.10051 2.09249 2.09016 2.12364 2.05824 2.10116 1.89651 1.89035 1.91256 1.89130 1.90979 1.96213 1.88565 1.89206 1.97705 1.89485 1.90332 1.90926 1.97480 1.98141 1.95382 1.47501 1.84206 2.14149 2.08531 1.57780 1.82017 1.89057 1.88149 1.96023 1.92228 1.86575 1.95498 1.87944 1.82883 1.96085 1.93994 1.86007 2.00373 1.87104 2.02360 1.90477 1.89564 1.90049 1.89115 1.83935 1.89196 1.92029 2.00398 1.84307 1.90053 1.89714 2.00214 1.92159 1.88119 1.90067 1.89951 1.85274 2.02458 1.86971 1.92629 1.89155 1.89666 1.84641 1.99685 1.89725 1.91651 1.90163 1.90594 1.83896 2.00629 1.90321 1.89999 1.91226 1.89793 1.83651 -3.13618 0.00618 0.01151 -3.12932 -3.13450 0.00437 0.00098 3.13985 -0.01253 3.09807 3.12828 -0.04430 -0.01168 3.13734 3.13262 -0.00154 0.00155 -3.12198 -3.10918 0.05048 2.42887 0.66979 -1.81509 -0.74530 -2.50438 1.29392 0.01047 3.13357 -3.13854 -0.01545 -1.91514 2.11643 1.24427 -1.00734 0.86849 3.13416 2.94628 -1.07123 -1.23456 1.03112 1.19924 -1.06301 -2.98351 1.03743 -0.91356 3.10738 0.89598 3.06440 -1.31573 -1.44563 0.60518 2.69985 2.93795 -1.29442 0.80024 1.10176 -3.13062 -1.03596 1.39192 -0.62058 -2.71719 -2.84067 1.43001 -0.66660 -1.17781 3.09288 0.99627 -0.85411 -3.00715 1.27927 -2.96510 1.16504 -0.83172 1.26336 -0.88968 -2.88645 -1.20001 3.07574 0.92917 2.98938 0.98194 -1.16463 0.94284 -1.06459 3.07202 1.02936 -3.10290 -1.08926 3.11093 -1.02133 0.99230 -1.10367 1.04725 3.06089 -0.85158 1.26298 -3.01798 1.22014 -2.94849 -0.94627 -3.00064 -0.88608 1.11615 0.70859 2.83831 -1.44144 2.86386 -1.28960 0.71384 -1.42716 0.70256 2.70600 -0.75671 1.39808 -2.89021 1.36782 -2.76058 -0.76568 -2.91565 -0.76086 1.23404 -0.80690 -2.93423 1.34882 -2.96899 1.18687 -0.81327 1.30168 -0.82565 -2.82579 0.71673 -1.43323 2.85134 -1.38610 2.74711 0.74850 2.89839 0.74842 -1.25019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000003 0.001100 0.000232 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.243824e-08 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 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 20 20 22 22 23 23 23 24 24 24 25 25 25 27 27 27 28 28 28 30 30 30 31 31 36 36 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 31 37 38 36 39 40 41 42 43 44 1.0859 1.3921 1.3911 1.4025 1.0848 1.3903 1.0857 1.4079 1.601 1.3949 1.0869 1.446 1.0914 1.0944 1.1022 1.4594 1.1012 1.0944 1.0931 1.459 0.7907 1.5861 1.6112 1.6035 1.5529 1.0981 1.5448 1.5473 1.0969 1.5429 1.5414 1.0987 1.0956 1.0998 1.0985 1.5399 1.5374 1.0982 1.0989 1.5418 1.0991 1.0987 1.0965 1.0928 1.0929 1.0966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 11 21 5 5 5 20 20 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 31 31 32 23 23 23 34 34 35 24 24 24 31 31 37 24 24 24 36 36 39 25 25 25 28 28 41 27 27 27 30 30 43 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 20 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 27 27 27 27 27 27 28 28 28 28 28 28 30 30 30 30 30 30 31 31 31 31 31 31 36 36 36 36 36 36 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 15 22 20 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 31 37 38 37 38 38 36 39 40 39 40 40 28 41 42 41 42 42 30 43 44 43 44 44 119.8873 120.169 119.9427 122.333 118.2787 119.3884 119.2606 120.5713 120.1679 116.4314 121.9587 121.5853 120.3492 119.8911 119.7583 121.6765 117.9256 120.3897 108.6626 108.3095 109.5808 108.3639 109.4231 112.4216 108.0405 108.4073 113.2764 108.5669 109.0522 109.392 113.148 113.5255 111.947 84.5033 105.5432 122.6957 119.4769 90.4044 104.2975 108.3192 107.8046 112.3118 110.1365 106.8991 112.0124 107.684 104.7858 112.3479 111.1485 106.5746 114.8071 107.2012 115.9458 109.1348 108.6119 108.8885 108.3559 105.3863 108.4014 110.026 114.8168 105.6008 108.8917 108.699 114.7141 110.1007 107.7832 108.9002 108.8335 106.1539 116.0002 107.1263 110.3693 108.3767 108.6714 105.7916 114.4127 108.7043 109.8079 108.955 109.2021 105.3639 114.9493 109.0461 108.8624 109.5654 108.7438 105.2244 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 9 9 9 4 4 10 10 5 5 7 7 12 12 13 13 14 14 16 16 17 17 18 18 21 21 21 5 5 5 20 20 20 24 24 24 5 5 5 20 20 20 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 25 25 25 26 26 26 22 22 22 29 29 29 30 30 30 22 22 22 28 28 28 29 29 29 23 23 23 32 32 32 33 33 33 23 23 23 34 34 34 35 35 35 24 24 24 37 37 37 38 38 38 24 24 24 39 39 39 40 40 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 22 22 22 22 22 22 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 36 36 36 36 36 36 36 36 36 31 31 31 31 31 31 31 31 31 36 36 36 36 36 36 36 36 5 6 5 6 7 8 7 8 9 22 9 22 9 10 9 10 7 19 7 19 20 23 24 20 23 24 5 19 5 19 11 15 11 15 9 15 9 15 9 15 9 11 9 11 9 11 5 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 31 37 38 31 37 38 31 37 38 36 39 40 36 39 40 36 39 40 28 41 42 28 41 42 28 41 42 30 43 44 30 43 44 30 43 44 25 41 42 25 41 42 25 41 42 27 43 44 27 43 44 27 43 -179.6902 0.3536 0.658 -179.2982 -179.5941 0.2502 0.0567 179.901 -0.7166 177.5065 179.2392 -2.5378 -0.6692 179.7572 179.4859 -0.0878 0.0878 -178.8783 -178.1424 2.8915 139.1708 38.3792 -103.9789 -42.6972 -143.4887 74.1531 0.6002 179.5411 -179.8256 -0.8847 -109.737 121.2541 71.2831 -57.7258 49.7599 179.5737 168.8088 -61.3774 -70.7355 59.0784 68.6945 -60.9233 -170.959 59.4232 -52.3594 178.0228 51.3503 175.5902 -75.3737 -82.8189 34.685 154.6982 168.3392 -74.1568 45.8563 63.1218 -179.3743 -59.3612 79.7375 -35.5716 -155.6951 -162.7656 81.9253 -38.1982 -67.484 177.2069 57.0834 -48.9288 -172.2881 73.3068 -169.8801 66.7607 -47.6445 72.3927 -50.9665 -165.3716 -68.7435 176.2373 53.2474 171.2881 56.2689 -66.721 54.0305 -60.9888 176.0213 58.9799 -177.7804 -62.4074 178.2454 -58.5149 56.8581 -63.2335 60.0062 175.3791 -48.7953 72.358 -172.9229 69.9068 -168.9399 -54.2208 -171.9248 -50.7714 63.9476 40.5891 162.6134 -82.5989 164.0769 -73.8988 40.8888 -81.7819 40.2424 155.0301 -43.3668 80.093 -165.6067 78.3579 -158.1824 -43.8821 -167.0654 -43.6057 70.6946 -46.2271 -168.1144 77.287 -170.1077 68.0051 -46.5936 74.5841 -47.3032 -161.9018 41.0736 -82.1095 163.3774 -79.4087 157.4082 42.8951 166.0749 42.8919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 5 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 44 44 44 1.00e+00 60 F 0.000000 1.085987 0.000000 2.149008 1.392145 0.000000 2.151478 1.391794 2.413643 0.000000 3.423587 2.448700 1.403197 2.843057 0.000000 2.444269 2.131393 1.084553 3.383424 2.154359 0.000000 3.386003 2.398914 2.770049 1.389891 2.455945 3.854218 0.000000 2.487960 2.157362 3.400736 1.085479 3.928536 4.279608 2.151347 0.000000 3.847996 2.762074 2.380825 2.408669 1.406791 3.374291 1.393356 3.394556 0.000000 4.289480 3.387576 3.856786 2.151265 3.432744 4.941000 1.086806 2.481069 2.153765 0.000000 6.022978 4.971014 4.551514 4.395481 3.376461 5.414721 3.137704 5.157725 2.432228 3.111788 0.000000 5.782992 4.790275 4.269296 4.432352 3.196284 5.018629 3.392181 5.244587 2.610165 3.601188 1.091141 0.000000 7.062299 5.999300 5.472429 5.448484 4.196220 6.272271 4.151300 6.209158 3.358889 4.039858 1.093848 1.777410 0.000000 6.100641 5.091479 4.968407 4.257912 3.981515 5.925295 3.007104 4.822508 2.807770 2.650233 1.099618 1.780349 1.782839 0.000000 6.062096 5.004411 4.670828 4.324476 3.517152 5.582940 3.014348 5.037388 2.443881 2.867766 2.432515 3.367734 2.674628 2.732244 0.000000 6.150124 5.134881 5.092442 4.189871 4.116247 6.095842 2.881220 4.695180 2.828088 2.352219 2.742893 3.739924 3.085628 2.584120 1.098944 0.000000 7.094875 6.025945 5.571488 5.389452 4.309366 6.418034 4.056166 6.107467 3.365059 3.851417 2.667752 3.651146 2.441450 3.071721 1.093760 1.777667 0.000000 5.858253 4.854971 4.487972 4.317986 3.448213 5.327417 3.201561 5.047976 2.632552 3.243007 3.368393 4.173551 3.656161 3.731446 1.092113 1.780786 1.777706 0.000000 5.295897 4.210073 3.696254 3.739353 2.430993 4.578925 2.469314 4.617823 1.448175 2.693513 1.462741 2.093311 2.096414 2.132826 1.461269 2.140028 2.091492 2.092146 0.000000 5.856930 4.898083 3.767970 5.096440 2.481966 4.139694 4.243695 6.148177 2.870520 4.858385 3.367053 3.425419 3.532275 4.368633 3.191606 4.230132 3.363607 3.118771 2.445267 0.000000 5.589633 4.565034 3.593673 4.565362 2.204039 4.167278 3.576280 5.586255 2.213954 4.104532 2.560954 2.732726 2.825831 3.532842 2.498350 3.489517 2.767027 2.627418 1.604273 0.850076 0.000000 4.802096 3.942878 2.653608 4.451496 1.609256 2.849455 3.926557 5.536878 2.623838 4.777449 3.702081 3.412218 4.183071 4.614453 3.975097 4.854640 4.426594 3.901288 2.883186 1.440208 1.695329 0.000000 5.414834 4.753100 3.400631 5.511385 2.823300 3.152131 5.190455 6.572318 3.983028 6.090578 5.241228 5.010382 5.607609 6.170500 5.085460 6.034622 5.461554 4.723270 4.274660 2.227466 2.889422 1.619668 0.000000 5.643269 4.853016 3.621513 5.362552 2.752765 3.674209 4.829138 6.411531 3.581999 5.604672 3.838298 3.171559 4.179720 4.798493 4.920275 5.756270 5.193785 5.127245 3.620874 2.401881 2.575889 1.613101 2.609076 0.000000 5.219131 4.818871 3.489039 5.872419 3.462238 2.788631 5.872325 6.880718 4.829689 6.882722 6.239985 5.798307 6.725511 7.107842 6.381071 7.244193 6.857137 6.053585 5.409622 3.630231 4.182484 2.577002 1.548487 3.036486 0.000000 5.292157 4.671719 3.454254 5.400953 3.014489 3.259340 5.143811 6.411237 4.066031 6.025026 5.624582 5.567005 6.025486 6.476032 4.992868 5.904923 5.438017 4.410758 4.442616 2.602225 3.202408 2.271717 1.098446 3.588625 2.144025 0.000000 6.937117 6.224264 4.873894 6.861994 4.076572 4.669519 6.341847 7.936282 5.020354 7.124631 5.721416 5.535293 5.801265 6.760079 5.580183 6.635967 5.661521 5.276201 4.899039 2.473798 3.310784 2.583318 1.544575 3.027184 2.567699 2.146806 0.000000 5.336211 4.798111 3.591273 5.616306 3.308831 3.260927 5.450850 6.608598 4.412794 6.357077 5.061671 4.253631 5.554809 5.887963 6.189379 6.942947 6.602040 6.311918 4.844228 3.716390 3.931877 2.522023 3.019104 1.545208 2.599474 4.004163 3.690117 0.000000 5.709206 4.865613 3.839865 5.155673 2.914831 4.111327 4.513148 6.144026 3.376117 5.163269 3.125752 2.277705 3.501963 4.016337 4.697499 5.406747 4.959428 5.124908 3.298743 2.849309 2.699852 2.269075 3.591891 1.099138 4.046068 4.477753 4.022552 2.134790 0.000000 7.117288 6.307509 5.033613 6.760357 4.043626 5.028089 6.076982 7.821265 4.737827 6.747312 4.519305 3.990820 4.490318 5.581574 5.475634 6.429080 5.454634 5.680580 4.383446 2.666957 3.082010 2.592340 3.024004 1.542408 3.634503 4.031912 2.596055 2.599862 2.141474 0.000000 5.642104 5.265965 3.978316 6.304298 3.935213 3.293974 6.293271 7.299023 5.249910 7.283342 6.265118 5.588774 6.730529 7.132875 6.964870 7.795937 7.388686 6.861927 5.770510 4.172659 4.622954 3.000123 2.619194 2.602232 1.542793 3.516093 3.263049 1.539490 3.504820 3.210295 0.000000 6.052900 5.743402 4.463374 6.835741 4.482544 3.691052 6.867546 7.820907 5.828690 7.872902 7.233653 6.828899 7.651253 8.130784 7.217759 8.119829 7.636441 6.796897 6.351754 4.379589 5.031970 3.537231 2.177177 3.966932 1.099166 2.514122 2.735652 3.504960 5.024540 4.265276 2.160941 0.000000 4.315549 4.063978 2.860922 5.244598 3.246878 1.980412 5.475053 6.184869 4.639388 6.533825 6.390146 5.974238 7.021579 7.138721 6.427249 7.179433 7.055431 6.041241 5.483393 4.084775 4.494698 2.895310 2.160137 3.595010 1.095699 2.367308 3.483603 3.024872 4.459870 4.492211 2.161924 1.743920 0.000000 7.284408 6.477068 5.209859 6.922075 4.224120 5.204200 6.234021 7.978672 4.905957 6.894779 5.430745 5.445000 5.382077 6.463067 4.979349 6.066546 4.924290 4.639009 4.541778 2.149109 2.978164 2.846772 2.158743 3.498449 3.497508 2.414089 1.099935 4.474230 4.328975 2.976409 4.268395 3.710057 4.277376 0.000000 7.528617 6.916327 5.573602 7.657895 4.951100 5.217124 7.241097 8.714364 5.968211 8.056008 6.805225 6.625973 6.880735 7.833807 6.513984 7.568519 6.592016 6.097097 5.923101 3.508115 4.350674 3.551112 2.183315 4.001575 2.788539 2.488834 1.098960 4.403440 5.042387 3.511768 3.620236 2.502445 3.705124 1.753203 0.000000 7.607936 6.875940 5.509340 7.483747 4.645240 5.305623 6.895205 8.568293 5.529468 7.637828 5.707676 5.325948 5.662557 6.789989 6.143966 7.184829 6.103690 6.096209 5.258494 3.013249 3.721896 3.039158 2.598992 2.611191 3.184951 3.510672 1.539827 3.268523 3.514650 1.541390 3.125170 3.440877 4.221498 2.160972 2.158669 0.000000 6.165457 5.675108 4.566255 6.442807 4.288588 4.242319 6.260989 7.389463 5.263992 7.105111 5.551281 4.625673 5.958497 6.351783 6.971929 7.700640 7.304615 7.203708 5.581990 4.550491 4.734967 3.504247 4.005480 2.184594 3.515138 5.035826 4.424152 1.098746 2.465897 2.851895 2.157914 4.276164 3.995019 5.220373 5.091117 3.653092 0.000000 4.411009 3.947517 2.903539 4.811976 2.936336 2.612846 4.834978 5.742127 4.012764 5.776779 4.934593 4.106111 5.614648 5.605381 6.095215 6.714765 6.660853 6.230746 4.718497 4.075881 4.117304 2.732762 3.459975 2.150152 2.972249 4.271593 4.450259 1.098441 2.398504 3.512946 2.161025 3.971202 2.997847 5.161322 5.177017 4.258653 1.754812 0.000000 7.496729 6.586094 5.396826 6.826864 4.206365 5.585825 5.946469 7.868032 4.595321 6.468751 3.956605 3.615357 3.708994 5.043001 4.862231 5.824990 4.665475 5.168552 3.916602 2.412369 2.702857 2.872151 3.521195 2.143496 4.450971 4.374635 2.978366 3.506804 2.376875 1.099763 4.228411 5.095691 5.247428 2.948834 3.961539 2.156503 3.782512 4.274435 0.000000 7.791734 7.031447 5.794724 7.501001 4.900541 5.730686 6.852186 8.534733 5.570891 7.498440 5.100056 4.429149 5.012542 6.113707 6.368650 7.270140 6.302827 6.671963 5.214614 3.735382 4.064823 3.557015 3.984991 2.186232 4.314206 5.037440 3.510565 2.827306 2.501819 1.099179 3.528379 4.883602 5.186285 3.964778 4.283579 2.160541 2.637765 3.792542 1.754247 0.000000 5.552155 5.379966 4.239680 6.546772 4.524871 3.384528 6.749172 7.461836 5.865252 7.778198 7.031203 6.296487 7.587762 7.815247 7.786159 8.546263 8.294801 7.669175 6.562606 5.161015 5.549604 3.884596 3.518336 3.515393 2.161456 4.265838 4.285226 2.159489 4.275848 4.242073 1.096841 2.575373 2.356652 5.305360 4.515291 4.184507 2.534899 2.390334 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12 H 1S 2S 3PX 3PY 3PZ 13 H 1S 2S 3PX 3PY 3PZ 14 H 1S 2S 3PX 3PY 3PZ 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 16 H 1S 2S 3PX 3PY 3PZ 17 H 1S 2S 3PX 3PY 3PZ 18 H 1S 2S 3PX 3PY 3PZ 19 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 20 H 1S 2S 3PX 3PY 3PZ 21 H 1S 2S 3PX 3PY 3PZ 22 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 25 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 26 H 1S 2S 3PX 3PY 3PZ 27 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 28 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 29 H 1S 2S 3PX 3PY 3PZ 30 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 31 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 32 H 1S 2S 3PX 3PY 3PZ 33 H 1S 2S 3PX 3PY 3PZ 34 H 1S 2S 3PX 3PY 3PZ 35 H 1S 2S 3PX 3PY 3PZ 36 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 37 H 1S 2S 3PX 3PY 3PZ 38 H 1S 2S 3PX 3PY 3PZ 39 H 1S 2S 3PX 3PY 3PZ 40 H 1S 2S 3PX 3PY 3PZ 41 H 1S 2S 3PX 3PY 3PZ 42 H 1S 2S 3PX 3PY 3PZ 43 H 1S 2S 3PX 3PY 3PZ 44 H 1S 2S 3PX 3PY 3PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 1 H 1S|2S|3PX|3PY|3PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 H 1S|2S|3PX|3PY|3PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|10 H 1S|2S|3PX|3PY|3PZ|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 H 1S|2S|3PX|3PY|3PZ|13 H 1S|2S|3PX|3PY|3PZ|14 H 1S|2S|3PX|3PY|3PZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 H 1S|2S|3PX|3PY|3PZ|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 H 1S|2S|3PX|3PY|3PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|29 H 1S|2S|3PX|3PY|3PZ|30 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|31 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ|36 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|37 H 1S|2S|3PX|3PY|3PZ|38 H 1S|2S|3PX|3PY|3PZ|39 H 1S|2S|3PX|3PY|3PZ|40 H 1S|2S|3PX|3PY|3PZ|41 H 1S|2S|3PX|3PY|3PZ|42 H 1S|2S|3PX|3PY|3PZ|43 H 1S|2S|3PX|3PY|3PZ|44 H 1S|2S|3PX|3PY|3PZ 0.53324 0.33002 0.00697 0.00186 0.00317 1.99655 0.67801 0.72352 0.75951 0.57783 0.48949 0.26735 0.17268 0.41384 0.00264 0.00343 0.00685 0.01229 0.00984 1.99658 0.67750 0.73531 0.74519 0.57418 0.52174 0.23574 0.25639 0.41724 0.00342 0.00518 0.00436 0.01014 0.01277 1.99652 0.67773 0.73238 0.74924 0.58079 0.50318 0.22826 0.24041 0.40886 0.00362 0.00512 0.00435 0.01028 0.01184 1.99726 0.67530 0.73395 0.76970 0.55103 0.52991 0.15278 0.14235 0.35047 0.00336 0.00519 0.00542 0.00930 0.00842 0.53419 0.34871 0.00300 0.00673 0.00279 1.99654 0.67674 0.73783 0.74396 0.58690 0.48099 0.21219 0.22435 0.41646 0.00354 0.00535 0.00418 0.00961 0.01142 0.53301 0.32745 0.00345 0.00590 0.00272 1.99666 0.67653 0.65759 0.77521 0.60002 0.43271 0.13745 0.16071 0.38007 0.00428 0.00733 0.00809 0.01759 0.01861 0.53094 0.33911 0.00310 0.00632 0.00281 1.99639 0.65813 0.73393 0.71600 0.63281 0.55842 0.35164 0.32537 0.18355 0.01269 0.00873 0.01061 0.00988 0.00364 0.52787 0.31719 0.00414 0.00374 0.00320 0.52953 0.32723 0.00634 0.00238 0.00207 0.52774 0.35286 0.00244 0.00672 0.00162 1.99637 0.65654 0.69042 0.69745 0.69585 0.55887 0.28368 0.29642 0.28759 0.01065 0.00740 0.00716 0.01509 0.00522 0.52757 0.34785 0.00211 0.00681 0.00193 0.52909 0.32611 0.00635 0.00216 0.00226 0.52798 0.31974 0.00198 0.00258 0.00626 1.99722 0.75194 0.77731 0.97305 0.74583 0.86406 0.38478 0.62526 0.34845 0.00913 0.00956 0.00851 0.00755 0.00549 0.53260 0.43224 0.00193 0.00514 0.00332 0.47034 0.37906 0.00126 0.01123 0.00364 1.99762 0.54135 0.27359 0.58623 0.60422 0.34441 0.14145 0.12336 0.18050 0.01474 0.00728 0.01489 0.01112 0.01285 1.99742 0.63951 0.65909 0.71164 0.70718 0.58998 0.23227 0.31172 0.30412 0.01018 0.00436 0.00470 0.00648 0.00840 1.99737 0.64329 0.66117 0.68023 0.74245 0.56419 0.22380 0.27905 0.30738 0.00586 0.00406 0.00847 0.00741 0.00852 1.99698 0.64899 0.69152 0.69633 0.68622 0.58217 0.29204 0.32683 0.27031 0.00877 0.00633 0.00831 0.00704 0.00774 0.53186 0.36864 0.00217 0.00312 0.00651 1.99690 0.64857 0.69099 0.69735 0.68665 0.58221 0.28566 0.31759 0.27831 0.00669 0.00736 0.00958 0.00688 0.00796 1.99695 0.64845 0.69173 0.69046 0.69452 0.58062 0.28818 0.28650 0.31605 0.01099 0.00370 0.00699 0.00515 0.01174 0.53345 0.37841 0.00225 0.00533 0.00456 1.99686 0.64857 0.69310 0.69061 0.69309 0.57654 0.29791 0.27554 0.30774 0.00980 0.00311 0.00899 0.00524 0.01116 1.99687 0.64852 0.70756 0.69624 0.68297 0.56957 0.33236 0.29590 0.25018 0.01033 0.00477 0.00779 0.00670 0.00776 0.53025 0.35671 0.00225 0.00574 0.00320 0.53321 0.35031 0.00514 0.00359 0.00270 0.53186 0.35667 0.00474 0.00338 0.00313 0.53105 0.35781 0.00225 0.00544 0.00344 1.99686 0.64830 0.70712 0.69417 0.68406 0.57222 0.33204 0.29586 0.25078 0.00996 0.00437 0.00870 0.00561 0.00864 0.53094 0.35752 0.00224 0.00259 0.00633 0.52947 0.35258 0.00447 0.00446 0.00232 0.53133 0.36156 0.00514 0.00372 0.00238 0.53095 0.36052 0.00226 0.00283 0.00606 0.53167 0.34953 0.00630 0.00252 0.00235 0.53275 0.34713 0.00400 0.00516 0.00246 0.53262 0.34657 0.00409 0.00492 0.00262 0.53175 0.35069 0.00622 0.00277 0.00218 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 H C C C C H C H C H C H H H C H H H N H H B C C C H C C H C C H H H H C H H H H H H H H 0.124732 -0.113824 -0.195742 -0.152566 0.065564 0.104579 -0.110046 0.127480 0.127127 0.117706 -0.201770 0.143853 0.132449 0.108612 -0.208708 0.113730 0.134033 0.141474 -0.508121 0.024762 0.134475 0.146403 -0.187057 -0.133244 -0.229561 0.087701 -0.222699 -0.232052 0.076001 -0.218238 -0.217520 0.101843 0.105047 0.100227 0.100011 -0.218688 0.100375 0.106705 0.095867 0.097374 0.107620 0.108506 0.109188 0.106391 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 63 64 65 66 67 68 69 70 71 72 O O O O O V V V V V -0.337240 -0.335619 -0.318620 -0.307590 -0.298372 0.067018 0.071799 0.128814 0.162934 0.163978 1.399575 1.194123 1.211950 1.553163 1.338953 1.336484 1.339404 1.092776 0.953786 0.946267 6.998455087513D+02 1.3208 -2.2204 -0.0929 2.5852 -95.2226 -114.5931 -113.5691 -10.2528 -1.8269 0.7587 12.5724 -6.7982 -5.7742 -10.2528 -1.8269 0.7587 -1267.0830 -726.4710 29.4394 -485.9189 -283.8733 7.3566 -470.7161 -237.3415 14.8060 4.9463 -12427.8812 -6824.9155 -921.4589 -3295.9488 311.0838 -3154.6719 246.9987 290.7021 247.5529 -3469.6383 -2382.6656 -1295.5646 115.0506 113.5938 -1031.0408 0 -704.7496613 7.505E-9 4.937E-6 9.3472356,-5.0542721,-4.2929636,-7.6226913,-1.3582848,0.5640994 C01 [X(C16H26B1N1)] 0.5196345 -0.8735768 -0.0365551 -0.000000542 -0.000000959 -0.000002275 -0.000000326 -0.000000277 -0.000001702 -0.000000559 -0.000002649 0.000000625 0.000000081 -0.000000446 -0.000002280 -0.000004847 -0.000001749 -0.000010913 -0.000000679 -0.000000317 -0.000001879 0.000000859 -0.000001263 -0.000000592 -0.000000207 -0.000000587 -0.000002763 -0.000004632 -0.000002984 0.000001743 -0.000000476 -0.000000334 -0.000002124 -0.000001124 -0.000002101 -0.000003286 0.000000860 0.000001082 -0.000000903 0.000000621 0.000001236 -0.000000078 0.000001025 0.000001123 -0.000001612 0.000001856 0.000002600 0.000000543 -0.000000410 0.000000270 -0.000003610 -0.000000084 0.000000965 0.000000517 -0.000001553 -0.000001889 -0.000000391 -0.000007164 0.000000219 -0.000005388 -0.000017793 -0.000008611 -0.000021393 0.000020560 0.000013145 0.000026836 0.000019339 -0.000002579 0.000010593 -0.000001532 -0.000000250 0.000000241 -0.000004133 0.000002575 -0.000000132 0.000002604 0.000002218 0.000002908 0.000000174 -0.000000636 0.000000839 -0.000001773 -0.000000395 0.000000457 0.000000346 -0.000000081 0.000000825 -0.000003358 -0.000000827 0.000000208 0.000001209 -0.000002352 -0.000000756 -0.000000467 0.000000182 0.000001767 -0.000002508 -0.000001286 0.000002369 0.000000112 -0.000002755 -0.000001248 -0.000000053 0.000000967 0.000003450 -0.000001585 -0.000000291 0.000001000 0.000000472 -0.000000371 0.000001869 0.000003739 0.000004531 0.000001541 0.000000030 0.000001250 -0.000004452 0.000000571 0.000001170 0.000000829 -0.000000011 0.000001349 0.000001604 -0.000000333 -0.000000133 0.000002286 0.000000476 0.000000967 0.000000085 0.000000911 0.000000804 0.000002206 0.000000302 -0.000000530 0.000002438 216.9888999999999 AuxInfo=1/0/N:11,15,2,4,31,36,25,28,27,30,3,7,23,24,5,9,22,19;20;21/E:(1,2)(5,6)(7,8,9,10)(13,14);;/CRV:3.3,4.3,11.3,12.3,15.3,16.3;;/rA:44nHC3C3C3C3HC3HC3HCHHHCHHHNH0H0BCCCHCCHCCHHHHCHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;;s5;s22;s22;s23;s23;s23;s24;s24;s24;s25s28;s25;s25;s27;s27;s27s30;s28;s28;s30;s30;s31;s31;s36;s36;/rC:.4741,.1827,1.4111;1.4991,.1261,1.057;2.2271,1.2945,.8501;2.0884,-1.1109,.8167;3.5513,1.2814,.3881;1.7448,2.244,1.0571;3.4046,-1.1616,.3717;1.5307,-2.0285,.9761;4.1213,.0154,.1554;3.8764,-2.1226,.1845;5.6231,-.467,-1.6864;4.9455,.1142,-2.3142;6.6491,-.2956,-2.0262;5.3872,-1.5354,-1.819;6.3723,-.7895,.5907;6.1616,-1.8703,.5977;7.4094,-.6484,.2711;6.2678,-.4108,1.6107;5.4934,-.0366,-.298;5.8268,2.3748,.6456;5.7924,1.7161,.2096;4.3608,2.6318,.0975;4.2307,3.9416,1.0267;4.5823,3.1085,-1.4174;2.9666,4.7216,.5736;4.0873,3.689,2.0856;5.5105,4.7999,.9181;3.2466,3.7778,-1.82;4.7287,2.2648,-2.1029;5.8239,4.0163,-1.5394;2.8351,4.9707,-.9419;2.9322,5.6869,1.097;2.079,4.1757,.9118;6.3368,4.2533,1.3957;5.3935,5.7249,1.4989;5.9216,5.1684,-.5195;3.2892,4.1051,-2.8675;2.4595,3.0126,-1.7706;6.7076,3.3734,-1.4218;5.8924,4.4364,-2.5523;1.7949,5.2356,-1.1657;3.4243,5.8462,-1.2258;5.3139,6.0107,-.8594;6.9523,5.5428,-.5086; Gaussian 16 GINC-IRENE3790 ZOUBRITL Me_bicyclo-TS1 DZ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.9888999999999 AuxInfo=1/0/N:11,15,2,4,31,36,25,28,27,30,3,7,23,24,5,9,22,19;20;21/E:(1,2)(5,6)(7,8,9,10)(13,14);;/CRV:3.3,4.3,11.3,12.3,15.3,16.3;;/rA:44nHC3C3C3C3HC3HC3HCHHHCHHHNH0H0BCCCHCCHCCHHHHCHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;;s5;s22;s22;s23;s23;s23;s24;s24;s24;s25s28;s25;s25;s27;s27;s27s30;s28;s28;s30;s30;s31;s31;s36;s36;/rC:.4741,.1827,1.4111;1.4991,.1261,1.057;2.2271,1.2945,.8501;2.0884,-1.1109,.8167;3.5513,1.2814,.3881;1.7448,2.244,1.0571;3.4046,-1.1616,.3717;1.5307,-2.0285,.9761;4.1213,.0154,.1554;3.8764,-2.1226,.1845;5.6231,-.467,-1.6864;4.9455,.1142,-2.3142;6.6491,-.2956,-2.0262;5.3872,-1.5354,-1.819;6.3723,-.7895,.5907;6.1616,-1.8703,.5977;7.4094,-.6484,.2711;6.2678,-.4108,1.6107;5.4934,-.0366,-.298;5.8268,2.3748,.6456;5.7924,1.7161,.2096;4.3608,2.6318,.0975;4.2307,3.9416,1.0267;4.5823,3.1085,-1.4174;2.9666,4.7216,.5736;4.0873,3.689,2.0856;5.5105,4.7999,.9181;3.2466,3.7778,-1.82;4.7287,2.2648,-2.1029;5.8239,4.0163,-1.5394;2.8351,4.9707,-.9419;2.9322,5.6869,1.097;2.079,4.1757,.9118;6.3368,4.2533,1.3957;5.3935,5.7249,1.4989;5.9216,5.1684,-.5195;3.2892,4.1051,-2.8675;2.4595,3.0126,-1.7706;6.7076,3.3734,-1.4218;5.8924,4.4364,-2.5523;1.7949,5.2356,-1.1657;3.4243,5.8462,-1.2258;5.3139,6.0107,-.8594;6.9523,5.5428,-.5086; Me_bicyclo-TS1 DZ 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 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 20 20 22 22 23 23 23 24 24 24 25 25 25 27 27 27 28 28 28 30 30 30 31 31 36 36 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 31 37 38 36 39 40 41 42 43 44 1.0859 1.3921 1.3911 1.4025 1.0848 1.3903 1.0857 1.4079 1.601 1.3949 1.0869 1.446 1.0914 1.0944 1.1022 1.4594 1.1012 1.0944 1.0931 1.459 0.7907 1.5861 1.6112 1.6035 1.5529 1.0981 1.5448 1.5473 1.0969 1.5429 1.5414 1.0987 1.0956 1.0998 1.0985 1.5399 1.5374 1.0982 1.0989 1.5418 1.0991 1.0987 1.0965 1.0928 1.0929 1.0966 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 11 21 5 5 5 20 20 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 31 31 32 23 23 23 34 34 35 24 24 24 31 31 37 24 24 24 36 36 39 25 25 25 28 28 41 27 27 27 30 30 43 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 20 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 27 27 27 27 27 27 28 28 28 28 28 28 30 30 30 30 30 30 31 31 31 31 31 31 36 36 36 36 36 36 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 15 22 20 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 31 37 38 37 38 38 36 39 40 39 40 40 28 41 42 41 42 42 30 43 44 43 44 44 119.8873 120.169 119.9427 122.333 118.2787 119.3884 119.2606 120.5713 120.1679 116.4314 121.9587 121.5853 120.3492 119.8911 119.7583 121.6765 117.9256 120.3897 108.6626 108.3095 109.5808 108.3639 109.4231 112.4216 108.0405 108.4073 113.2764 108.5669 109.0522 109.392 113.148 113.5255 111.947 84.5033 105.5432 122.6957 119.4769 90.4044 104.2975 108.3192 107.8046 112.3118 110.1365 106.8991 112.0124 107.684 104.7858 112.3479 111.1485 106.5746 114.8071 107.2012 115.9458 109.1348 108.6119 108.8885 108.3559 105.3863 108.4014 110.026 114.8168 105.6008 108.8917 108.699 114.7141 110.1007 107.7832 108.9002 108.8335 106.1539 116.0002 107.1263 110.3693 108.3767 108.6714 105.7916 114.4127 108.7043 109.8079 108.955 109.2021 105.3639 114.9493 109.0461 108.8624 109.5654 108.7438 105.2244 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 9 9 9 4 4 10 10 5 5 7 7 12 12 13 13 14 14 16 16 17 17 18 18 21 21 21 5 5 5 20 20 20 24 24 24 5 5 5 20 20 20 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 25 25 25 26 26 26 22 22 22 29 29 29 30 30 30 22 22 22 28 28 28 29 29 29 23 23 23 32 32 32 33 33 33 23 23 23 34 34 34 35 35 35 24 24 24 37 37 37 38 38 38 24 24 24 39 39 39 40 40 40 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 22 22 22 22 22 22 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 36 36 36 36 36 36 36 36 36 31 31 31 31 31 31 31 31 31 36 36 36 36 36 36 36 36 36 5 6 5 6 7 8 7 8 9 22 9 22 9 10 9 10 7 19 7 19 20 23 24 20 23 24 5 19 5 19 11 15 11 15 9 15 9 15 9 15 9 11 9 11 9 11 5 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 31 37 38 31 37 38 31 37 38 36 39 40 36 39 40 36 39 40 28 41 42 28 41 42 28 41 42 30 43 44 30 43 44 30 43 44 25 41 42 25 41 42 25 41 42 27 43 44 27 43 44 27 43 44 -179.6902 0.3536 0.658 -179.2982 -179.5941 0.2502 0.0567 179.901 -0.7166 177.5065 179.2392 -2.5378 -0.6692 179.7572 179.4859 -0.0878 0.0878 -178.8783 -178.1424 2.8915 139.1708 38.3792 -103.9789 -42.6972 -143.4887 74.1531 0.6002 179.5411 -179.8256 -0.8847 -109.737 121.2541 71.2831 -57.7258 49.7599 179.5737 168.8088 -61.3774 -70.7355 59.0784 68.6945 -60.9233 -170.959 59.4232 -52.3594 178.0228 51.3503 175.5902 -75.3737 -82.8189 34.685 154.6982 168.3392 -74.1568 45.8563 63.1218 -179.3743 -59.3612 79.7375 -35.5716 -155.6951 -162.7656 81.9253 -38.1982 -67.484 177.2069 57.0834 -48.9288 -172.2881 73.3068 -169.8801 66.7607 -47.6445 72.3927 -50.9665 -165.3716 -68.7435 176.2373 53.2474 171.2881 56.2689 -66.721 54.0305 -60.9888 176.0213 58.9799 -177.7804 -62.4074 178.2454 -58.5149 56.8581 -63.2335 60.0062 175.3791 -48.7953 72.358 -172.9229 69.9068 -168.9399 -54.2208 -171.9248 -50.7714 63.9476 40.5891 162.6134 -82.5989 164.0769 -73.8988 40.8888 -81.7819 40.2424 155.0301 -43.3668 80.093 -165.6067 78.3579 -158.1824 -43.8821 -167.0654 -43.6057 70.6946 -46.2271 -168.1144 77.287 -170.1077 68.0051 -46.5936 74.5841 -47.3032 -161.9018 41.0736 -82.1095 163.3774 -79.4087 157.4082 42.8951 166.0749 42.8919 -71.6212 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00322 0.00200 0.00274 0.00383 0.00397 0.00434 0.00567 0.00659 0.00849 0.01001 0.01679 0.01704 0.01748 0.01804 0.01826 0.02046 0.02113 0.02281 0.02407 0.02533 0.02690 0.02735 0.02878 0.03014 0.03197 0.03314 0.03596 0.03716 0.03773 0.03851 0.03899 0.03943 0.04119 0.04187 0.04309 0.04583 0.04743 0.04965 0.05026 0.05805 0.05952 0.06061 0.06259 0.06299 0.06308 0.06352 0.07171 0.07386 0.07519 0.07657 0.07756 0.07830 0.08101 0.08822 0.09006 0.09146 0.09320 0.09842 0.10857 0.11042 0.11267 0.11983 0.12414 0.12777 0.12998 0.13548 0.15157 0.15616 0.15997 0.16263 0.17158 0.17601 0.17879 0.18877 0.18981 0.19287 0.19591 0.19881 0.20094 0.20655 0.21482 0.22771 0.23369 0.24739 0.24935 0.25145 0.26362 0.26681 0.26851 0.27181 0.27433 0.28063 0.30248 0.32026 0.32328 0.32628 0.32742 0.32891 0.33014 0.33066 0.33287 0.33392 0.33402 0.33486 0.33553 0.33814 0.34150 0.34188 0.34322 0.34396 0.34491 0.34772 0.35371 0.35583 0.36288 0.36599 0.36673 0.37155 0.37615 0.38248 0.39977 0.43520 0.47520 0.48780 0.52114 0.61012 R22 D23 D26 D21 D24 1 -0.68103 0.31311 0.30028 0.21313 0.20030 D49 D47 D51 D48 D22 Angle between quadratic step and forces= 70.13 degrees. 1 2 0.00023919 0.00000004 0.00000004 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 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 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 2.05210 2.63063 2.62881 2.65039 2.05001 2.62725 2.05162 2.66046 3.02551 2.63590 2.05387 2.73261 2.06238 2.06812 2.08280 2.75777 2.08101 2.06813 2.06561 2.75719 1.49417 2.99722 3.04470 3.03010 2.93453 2.07511 2.91930 2.92396 2.07276 2.91560 2.91287 2.07616 2.07031 2.07840 2.07584 2.91000 2.90523 2.07529 2.07658 2.91359 2.07706 2.07628 2.07208 2.06504 2.06521 2.07231 2.09243 2.09735 2.09340 2.13511 2.06435 2.08372 2.08149 2.10437 2.09733 2.03211 2.12858 2.12206 2.10049 2.09249 2.09018 2.12366 2.05819 2.10120 1.89652 1.89036 1.91255 1.89131 1.90979 1.96213 1.88566 1.89206 1.97705 1.89485 1.90332 1.90925 1.97481 1.98139 1.95384 1.47486 1.84208 2.14144 2.08527 1.57785 1.82033 1.89053 1.88154 1.96021 1.92224 1.86574 1.95499 1.87944 1.82886 1.96084 1.93991 1.86008 2.00376 1.87101 2.02364 1.90476 1.89564 1.90046 1.89117 1.83934 1.89196 1.92032 2.00393 1.84308 1.90052 1.89716 2.00214 1.92162 1.88117 1.90067 1.89950 1.85273 2.02459 1.86971 1.92631 1.89153 1.89667 1.84641 1.99688 1.89725 1.91651 1.90162 1.90594 1.83895 2.00624 1.90321 1.90001 1.91228 1.89794 1.83651 -3.13619 0.00617 0.01149 -3.12934 -3.13451 0.00437 0.00099 3.13986 -0.01251 3.09807 3.12831 -0.04429 -0.01168 3.13735 3.13262 -0.00153 0.00153 -3.12202 -3.10917 0.05047 2.42899 0.66984 -1.81477 -0.74521 -2.50435 1.29422 0.01048 3.13358 -3.13855 -0.01544 -1.91527 2.11628 1.24412 -1.00751 0.86847 3.13415 2.94627 -1.07124 -1.23457 1.03111 1.19894 -1.06331 -2.98380 1.03713 -0.91384 3.10708 0.89623 3.06463 -1.31552 -1.44546 0.60537 2.69999 2.93807 -1.29428 0.80034 1.10168 -3.13067 -1.03605 1.39168 -0.62084 -2.71739 -2.84080 1.42987 -0.66668 -1.17782 3.09284 0.99629 -0.85397 -3.00699 1.27944 -2.96497 1.16519 -0.83155 1.26349 -0.88953 -2.88628 -1.19980 3.07592 0.92934 2.98954 0.98208 -1.16450 0.94301 -1.06445 3.07215 1.02939 -3.10285 -1.08922 3.11097 -1.02128 0.99236 -1.10363 1.04731 3.06094 -0.85164 1.26289 -3.01807 1.22010 -2.94856 -0.94633 -3.00065 -0.88613 1.11610 0.70841 2.83814 -1.44162 2.86368 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0.00008 -0.00002 -0.00000 -0.00002 0.00006 -0.00006 0.00002 -0.00004 0.00001 0.00000 -0.00006 0.00004 -0.00000 0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00005 0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00003 0.00002 0.00013 0.00003 0.00013 0.00002 0.00002 0.00001 0.00001 -0.00004 -0.00004 -0.00015 -0.00015 0.00003 0.00007 0.00006 0.00014 0.00018 0.00017 0.00002 0.00002 0.00002 0.00002 0.00025 0.00025 0.00025 0.00025 -0.00003 0.00000 -0.00002 0.00001 -0.00003 0.00000 0.00043 0.00042 0.00041 0.00040 0.00042 0.00041 -0.00048 -0.00046 -0.00051 0.00009 0.00008 0.00008 -0.00002 -0.00002 -0.00003 0.00009 0.00009 0.00009 0.00021 0.00021 0.00019 0.00035 0.00035 0.00033 0.00019 0.00018 0.00017 -0.00029 -0.00031 -0.00033 -0.00028 -0.00030 -0.00032 -0.00026 -0.00028 -0.00031 -0.00032 -0.00028 -0.00028 -0.00031 -0.00027 -0.00027 -0.00031 -0.00027 -0.00027 -0.00029 -0.00034 -0.00036 -0.00028 -0.00033 -0.00035 -0.00030 -0.00035 -0.00037 -0.00019 -0.00015 -0.00012 -0.00010 -0.00007 -0.00004 -0.00017 -0.00013 -0.00010 0.00017 0.00016 0.00016 0.00020 0.00019 0.00019 0.00021 0.00020 0.00020 0.00024 0.00023 0.00022 0.00027 0.00026 0.00025 0.00023 0.00023 0.00021 0.00013 0.00014 0.00014 0.00020 0.00021 0.00020 0.00021 0.00022 0.00021 -0.00002 -0.00003 -0.00001 -0.00005 -0.00007 -0.00005 -0.00007 -0.00009 -0.00007 2.05210 2.63063 2.62881 2.65040 2.05001 2.62725 2.05162 2.66047 3.02554 2.63590 2.05387 2.73259 2.06238 2.06812 2.08280 2.75778 2.08101 2.06813 2.06561 2.75719 1.49406 2.99704 3.04471 3.03011 2.93450 2.07511 2.91932 2.92397 2.07276 2.91558 2.91285 2.07616 2.07031 2.07840 2.07584 2.91003 2.90525 2.07529 2.07658 2.91360 2.07706 2.07628 2.07208 2.06504 2.06521 2.07231 2.09242 2.09735 2.09340 2.13512 2.06434 2.08373 2.08148 2.10437 2.09733 2.03209 2.12859 2.12208 2.10049 2.09250 2.09018 2.12367 2.05818 2.10119 1.89652 1.89036 1.91256 1.89131 1.90979 1.96211 1.88566 1.89207 1.97703 1.89485 1.90332 1.90926 1.97480 1.98143 1.95382 1.47535 1.84223 2.14147 2.08525 1.57773 1.82027 1.89052 1.88152 1.96022 1.92227 1.86575 1.95499 1.87942 1.82897 1.96082 1.93988 1.86003 2.00370 1.87105 2.02358 1.90479 1.89564 1.90049 1.89116 1.83934 1.89194 1.92029 2.00401 1.84307 1.90052 1.89713 2.00220 1.92156 1.88119 1.90063 1.89952 1.85274 2.02453 1.86974 1.92630 1.89157 1.89666 1.84642 1.99688 1.89724 1.91650 1.90162 1.90594 1.83895 2.00629 1.90322 1.89999 1.91224 1.89794 1.83651 -3.13619 0.00616 0.01150 -3.12933 -3.13453 0.00436 0.00095 3.13984 -0.01248 3.09821 3.12834 -0.04416 -0.01166 3.13737 3.13263 -0.00152 0.00149 -3.12205 -3.10932 0.05032 2.42901 0.66991 -1.81472 -0.74507 -2.50417 1.29439 0.01049 3.13360 -3.13853 -0.01542 -1.91502 2.11653 1.24438 -1.00725 0.86845 3.13416 2.94625 -1.07123 -1.23460 1.03111 1.19937 -1.06290 -2.98339 1.03753 -0.91342 3.10750 0.89575 3.06416 -1.31603 -1.44538 0.60545 2.70007 2.93805 -1.29430 0.80032 1.10178 -3.13058 -1.03596 1.39189 -0.62064 -2.71720 -2.84044 1.43022 -0.66635 -1.17763 3.09303 0.99646 -0.85426 -3.00730 1.27912 -2.96525 1.16489 -0.83188 1.26323 -0.88982 -2.88659 -1.20012 3.07564 0.92906 2.98923 0.98181 -1.16477 0.94270 -1.06472 3.07188 1.02911 -3.10319 -1.08957 3.11069 -1.02160 0.99201 -1.10393 1.04696 3.06057 -0.85182 1.26274 -3.01820 1.22000 -2.94862 -0.94637 -3.00082 -0.88626 1.11599 0.70859 2.83830 -1.44146 2.86388 -1.28959 0.71383 -1.42716 0.70256 2.70598 -0.75666 1.39812 -2.89016 1.36787 -2.76054 -0.76564 -2.91561 -0.76084 1.23407 -0.80668 -2.93400 1.34905 -2.96874 1.18712 -0.81301 1.30195 -0.82538 -2.82551 0.71685 -1.43311 2.85146 -1.38600 2.74722 0.74861 2.89848 0.74851 -1.25009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000003 0.001132 0.000239 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.584397e-08 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 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 20 20 22 22 23 23 23 24 24 24 25 25 25 27 27 27 28 28 28 30 30 30 31 31 36 36 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 31 37 38 36 39 40 41 42 43 44 1.0859 1.3921 1.3911 1.4025 1.0848 1.3903 1.0857 1.4079 1.601 1.3949 1.0869 1.446 1.0914 1.0944 1.1022 1.4594 1.1012 1.0944 1.0931 1.459 0.7907 1.5861 1.6112 1.6035 1.5529 1.0981 1.5448 1.5473 1.0969 1.5429 1.5414 1.0987 1.0956 1.0998 1.0985 1.5399 1.5374 1.0982 1.0989 1.5418 1.0991 1.0987 1.0965 1.0928 1.0929 1.0966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 11 21 5 5 5 20 20 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 31 31 32 23 23 23 34 34 35 24 24 24 31 31 37 24 24 24 36 36 39 25 25 25 28 28 41 27 27 27 30 30 43 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 20 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 27 27 27 27 27 27 28 28 28 28 28 28 30 30 30 30 30 30 31 31 31 31 31 31 36 36 36 36 36 36 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 15 22 20 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 31 37 38 37 38 38 36 39 40 39 40 40 28 41 42 41 42 42 30 43 44 43 44 44 119.8873 120.169 119.9427 122.333 118.2787 119.3884 119.2606 120.5713 120.1679 116.4314 121.9587 121.5853 120.3492 119.8911 119.7583 121.6765 117.9256 120.3897 108.6626 108.3095 109.5808 108.3639 109.4231 112.4216 108.0405 108.4073 113.2764 108.5669 109.0522 109.392 113.148 113.5255 111.947 84.5033 105.5432 122.6957 119.4769 90.4044 104.2975 108.3192 107.8046 112.3118 110.1365 106.8991 112.0124 107.684 104.7858 112.3479 111.1485 106.5746 114.8071 107.2012 115.9458 109.1348 108.6119 108.8885 108.3559 105.3863 108.4014 110.026 114.8168 105.6008 108.8917 108.699 114.7141 110.1007 107.7832 108.9002 108.8335 106.1539 116.0002 107.1263 110.3693 108.3767 108.6714 105.7916 114.4127 108.7043 109.8079 108.955 109.2021 105.3639 114.9493 109.0461 108.8624 109.5654 108.7438 105.2244 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 9 9 9 4 4 10 10 5 5 7 7 12 12 13 13 14 14 16 16 17 17 18 18 21 21 21 5 5 5 20 20 20 24 24 24 5 5 5 20 20 20 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 25 25 25 26 26 26 22 22 22 29 29 29 30 30 30 22 22 22 28 28 28 29 29 29 23 23 23 32 32 32 33 33 33 23 23 23 34 34 34 35 35 35 24 24 24 37 37 37 38 38 38 24 24 24 39 39 39 40 40 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 22 22 22 22 22 22 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 36 36 36 36 36 36 36 36 36 31 31 31 31 31 31 31 31 31 36 36 36 36 36 36 36 36 5 6 5 6 7 8 7 8 9 22 9 22 9 10 9 10 7 19 7 19 20 23 24 20 23 24 5 19 5 19 11 15 11 15 9 15 9 15 9 15 9 11 9 11 9 11 5 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 31 37 38 31 37 38 31 37 38 36 39 40 36 39 40 36 39 40 28 41 42 28 41 42 28 41 42 30 43 44 30 43 44 30 43 44 25 41 42 25 41 42 25 41 42 27 43 44 27 43 44 27 43 -179.6902 0.3536 0.658 -179.2982 -179.5941 0.2502 0.0567 179.901 -0.7166 177.5065 179.2392 -2.5378 -0.6692 179.7572 179.4859 -0.0878 0.0878 -178.8783 -178.1424 2.8915 139.1708 38.3792 -103.9789 -42.6972 -143.4887 74.1531 0.6002 179.5411 -179.8256 -0.8847 -109.737 121.2541 71.2831 -57.7258 49.7599 179.5737 168.8088 -61.3774 -70.7355 59.0784 68.6945 -60.9233 -170.959 59.4232 -52.3594 178.0228 51.3503 175.5902 -75.3737 -82.8189 34.685 154.6982 168.3392 -74.1568 45.8563 63.1218 -179.3743 -59.3612 79.7375 -35.5716 -155.6951 -162.7656 81.9253 -38.1982 -67.484 177.2069 57.0834 -48.9288 -172.2881 73.3068 -169.8801 66.7607 -47.6445 72.3927 -50.9665 -165.3716 -68.7435 176.2373 53.2474 171.2881 56.2689 -66.721 54.0305 -60.9888 176.0213 58.9799 -177.7804 -62.4074 178.2454 -58.5149 56.8581 -63.2335 60.0062 175.3791 -48.7953 72.358 -172.9229 69.9068 -168.9399 -54.2208 -171.9248 -50.7714 63.9476 40.5891 162.6134 -82.5989 164.0769 -73.8988 40.8888 -81.7819 40.2424 155.0301 -43.3668 80.093 -165.6067 78.3579 -158.1824 -43.8821 -167.0654 -43.6057 70.6946 -46.2271 -168.1144 77.287 -170.1077 68.0051 -46.5936 74.5841 -47.3032 -161.9018 41.0736 -82.1095 163.3774 -79.4087 157.4082 42.8951 166.0749 42.8919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 1.085923 0.000000 2.150258 1.392068 0.000000 2.152383 1.391105 2.409603 0.000000 3.423801 2.448140 1.402527 2.836649 0.000000 2.447170 2.132037 1.084820 3.380927 2.153414 0.000000 3.387524 2.399729 2.765488 1.390283 2.447471 3.849984 0.000000 2.489030 2.156420 3.397592 1.085671 3.922309 4.278634 2.151421 0.000000 3.860925 2.775061 2.388933 2.416235 1.407857 3.380440 1.394856 3.400370 0.000000 4.288934 3.386698 3.852319 2.149472 3.425623 4.936829 1.086864 2.477517 2.152168 0.000000 6.043830 4.988438 4.590125 4.378728 3.413593 5.469571 3.104774 5.125911 2.424840 3.048296 0.000000 5.820302 4.821065 4.335434 4.412038 3.257114 5.113282 3.349066 5.203736 2.605361 3.519962 1.091366 0.000000 7.083414 6.017194 5.509659 5.435689 4.232344 6.325201 4.126381 6.181910 3.353505 3.989172 1.094403 1.775724 0.000000 6.125712 5.113657 5.011925 4.243717 4.022034 5.985200 2.978225 4.788433 2.811698 2.577116 1.102168 1.778094 1.781160 0.000000 6.033773 4.980291 4.646814 4.301815 3.505389 5.552701 2.998897 5.012487 2.429838 2.858591 2.418701 3.360153 2.677452 2.708010 0.000000 6.101159 5.092691 5.055735 4.149153 4.097740 6.053626 2.855593 4.649070 2.813250 2.335908 2.734316 3.727839 3.098831 2.559791 1.101224 0.000000 7.077338 6.012410 5.564779 5.368836 4.315469 6.408674 4.038803 6.079610 3.356439 3.829220 2.656208 3.651860 2.445423 3.040476 1.094405 1.776762 0.000000 5.827445 4.830674 4.451309 4.311376 3.426095 5.273688 3.208866 5.045850 2.628165 3.268535 3.359989 4.174834 3.658698 3.715285 1.093076 1.779805 1.776048 0.000000 5.306848 4.221018 3.709322 3.740405 2.445387 4.592291 2.465231 4.614642 1.446034 2.683141 1.459351 2.094831 2.095146 2.138099 1.459040 2.147404 2.090214 2.093485 0.000000 5.834568 4.894332 3.763869 5.114146 2.537677 4.104733 4.295125 6.160806 2.952305 4.923785 3.681739 3.827184 3.865986 4.642993 3.211435 4.258608 3.432900 2.980874 2.610780 0.000000 5.663774 4.655949 3.646801 4.698851 2.289828 4.168857 3.742810 5.724671 2.384935 4.290372 2.896400 3.106910 3.127280 3.853799 2.599867 3.626209 2.865205 2.590891 1.848997 0.790680 0.000000 4.778040 3.922778 2.628213 4.437156 1.601033 2.813271 3.921646 5.522723 2.628030 4.779849 3.791810 3.535024 4.279744 4.700239 3.999301 4.874674 4.481511 3.896668 2.925669 1.586061 1.703089 0.000000 5.328129 4.692603 3.324584 5.491911 2.818877 3.010419 5.210972 6.552542 4.023282 6.132711 5.360487 5.130435 5.755238 6.279600 5.211499 6.139326 5.634131 4.840925 4.378951 2.268827 2.838900 1.611185 0.000000 5.782502 4.952056 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1.931818 0.000000 8.624515 7.844014 6.497824 8.347740 5.525438 6.360147 7.636094 9.429946 6.245655 8.288578 6.266701 6.062768 6.040025 7.366677 6.453100 7.536828 6.256813 6.356502 5.770796 3.554573 4.062641 3.944261 3.511090 3.516937 4.210791 4.286544 2.160039 4.308966 4.269847 2.160177 4.179301 4.331212 5.256907 2.380759 2.548104 1.096619 4.588021 5.308465 2.366452 2.554304 5.208203 3.612943 1.739640 0.000000 0.6458010 0.3247964 0.2639557 1 -704.749661288 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) 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 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.11D-14 1.00D-09 XBig12= 9.28D+01 3.65D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.11D-14 1.00D-09 XBig12= 5.48D+00 4.09D-01. 132 vectors produced by pass 2 Test12= 2.11D-14 1.00D-09 XBig12= 7.87D-02 4.83D-02. 132 vectors produced by pass 3 Test12= 2.11D-14 1.00D-09 XBig12= 6.75D-04 3.08D-03. 132 vectors produced by pass 4 Test12= 2.11D-14 1.00D-09 XBig12= 3.46D-06 1.38D-04. 132 vectors produced by pass 5 Test12= 2.11D-14 1.00D-09 XBig12= 1.30D-08 8.30D-06. 101 vectors produced by pass 6 Test12= 2.11D-14 1.00D-09 XBig12= 5.67D-11 5.34D-07. 9 vectors produced by pass 7 Test12= 2.11D-14 1.00D-09 XBig12= 2.36D-13 3.59D-08. 3 vectors produced by pass 8 Test12= 2.11D-14 1.00D-09 XBig12= 9.91D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 905 with 135 vectors. Isotropic polarizability for W= 0.000000 208.05 Bohr**3. 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0.00516 0.00246 0.53262 0.34657 0.00409 0.00492 0.00262 0.53175 0.35069 0.00622 0.00277 0.00218 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 H C C C C H C H C H C H H H C H H H N H H B C C C H C C H C C H H H H C H H H H H H H H 0.124732 -0.113824 -0.195742 -0.152566 0.065564 0.104579 -0.110046 0.127480 0.127128 0.117706 -0.201770 0.143853 0.132449 0.108612 -0.208708 0.113730 0.134033 0.141474 -0.508121 0.024762 0.134475 0.146404 -0.187057 -0.133244 -0.229560 0.087701 -0.222699 -0.232052 0.076001 -0.218238 -0.217520 0.101843 0.105047 0.100227 0.100011 -0.218688 0.100375 0.106705 0.095867 0.097374 0.107620 0.108506 0.109188 0.106391 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 9 11 15 19 22 23 24 25 27 28 30 31 36 C C C C C C C C N B C C C C C C C C 0.010908 -0.091164 -0.025086 0.065564 0.007660 0.127128 0.183144 0.180531 -0.508121 0.305641 -0.099356 -0.057243 -0.022671 -0.022460 -0.024973 -0.024997 -0.001395 -0.003109 -0.00000 218.034 4.859 245.474 -20.866 -1.662 160.636 214.849 0.049 225.365 -17.074 2.495 164.472 -75.7727 -8.1248 -7.7610 -0.0004 0.0003 0.0007 4.1113 58.4456 72.9026 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -75.7557 58.4427 72.8946 89.0736 103.4561 125.4980 152.9304 201.8802 207.7761 232.9456 242.6057 250.9602 279.5505 287.1550 330.1025 338.5290 355.8084 374.5814 379.1218 401.5343 487.1962 503.4370 511.1444 525.9535 544.7238 580.2159 582.7300 598.2774 651.0929 684.6152 708.5498 739.9078 769.5850 775.0108 799.2620 802.0922 811.9474 835.8318 856.7742 867.0333 884.8983 902.8008 910.3970 921.5757 956.8382 967.6462 975.8607 987.5991 1012.0660 1022.2868 1023.6460 1077.8443 1078.9174 1088.5168 1096.4152 1103.6012 1125.4920 1128.8517 1129.4700 1143.8252 1144.6480 1164.9069 1188.4206 1195.7604 1201.5874 1207.0436 1210.4912 1237.0009 1261.7202 1269.6410 1279.8486 1295.8789 1304.8827 1319.4207 1331.9916 1335.0528 1343.9788 1349.1569 1364.2905 1368.0623 1387.4015 1394.4345 1402.9111 1408.6183 1409.2485 1457.9776 1483.8623 1493.2509 1495.3961 1496.6223 1500.2057 1510.4860 1511.7502 1513.7472 1515.0819 1516.5176 1530.1972 1540.1415 1544.4347 1652.6861 1685.4110 3001.2672 3010.6277 3023.9807 3029.1465 3033.2738 3041.3056 3056.9041 3064.1959 3068.6807 3070.1584 3070.8491 3074.9631 3076.6303 3095.6046 3106.0913 3108.6922 3120.0773 3143.2515 3155.6756 3171.4850 3201.8858 3211.2829 3227.0235 3237.8773 3659.0088 2.7243 3.3669 3.1728 2.9604 2.9630 3.0553 2.4253 3.0017 2.7427 1.4781 1.6612 1.1741 2.0191 2.0250 2.9348 2.7550 2.7481 3.0958 2.2823 2.0114 2.5742 2.2366 1.8158 2.9759 1.9133 2.8421 3.1618 4.2071 4.0198 1.1986 1.9064 1.7246 4.3659 1.7836 3.0841 2.0879 2.6366 2.8498 1.1353 1.3046 2.0367 1.5716 2.1503 1.6139 2.2255 3.0964 1.3942 3.0709 1.2973 1.7479 1.9637 2.0764 1.4798 2.2160 2.1755 1.7978 1.6710 1.5762 1.4649 1.4447 1.3842 1.0459 1.6848 1.2133 1.5515 1.7523 1.6122 1.2989 3.3816 1.4301 1.4940 1.2207 1.5304 1.6403 3.8560 1.5532 1.5011 2.6832 1.3444 1.5031 1.3787 1.3458 1.3769 1.5180 1.4642 1.1607 1.2232 1.4966 1.0916 1.1984 1.1389 1.0923 1.0573 1.0923 1.0885 1.0918 1.1484 1.9787 1.1429 5.9820 6.0790 1.0513 1.0482 1.0628 1.0615 1.0610 1.0675 1.0830 1.0958 1.0946 1.0776 1.0840 1.0934 1.0856 1.0942 1.0864 1.0859 1.0996 1.0923 1.1042 1.1018 1.0864 1.0896 1.0945 1.0949 1.0093 0.0092 0.0068 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13.1295 4.3433 0.2912 13.8951 9.1227 35.6143 1.1114 70.3216 33.9918 7.9681 4.6029 28.6937 79.6741 23.8195 5.1902 4.2350 23.9408 2.4820 8.4936 1.8989 0.2041 20.5936 1.6764 3.4286 1.1979 0.0507 10.0960 0.4970 52.8662 0.2033 36.9698 0.0406 0.6147 0.2654 20.4946 11.1553 5.7475 0.8678 4.4049 9.0538 11.2037 3.5758 12.3086 3.1573 0.0096 11.6943 9.0059 14.3337 2.8492 8.8010 35.0324 35.6858 7.2601 14.3014 4.3812 4.2194 7.3881 10.1047 5.1235 3.4127 21.9645 4.1453 16.0777 3.3578 4.4063 0.4332 0.4676 0.4317 0.6161 5.5319 8.7648 3.1658 5.0515 1.7457 3.1380 13.4566 17.4134 7.3571 9.4094 2.6201 40.3099 13.2485 6.3903 5.8093 90.6710 112.1760 44.7808 51.6957 41.3341 35.4166 104.2124 57.6407 65.8483 106.9429 98.4470 11.6645 73.9766 16.7440 47.4156 25.7554 81.8591 83.1848 24.4331 22.2924 4.9822 12.7648 32.3889 29.7307 748.1819 0.06 0.02 0.14 0.05 0.02 0.09 0.06 0.01 0.11 0.02 0.02 0.02 0.04 0.01 0.04 0.10 0.01 0.19 -0.00 0.02 -0.03 0.01 0.02 0.00 0.02 0.01 -0.03 -0.03 0.02 -0.08 -0.06 -0.09 -0.07 -0.05 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AuxInfo=1/0/N:11,15,2,4,31,36,25,28,27,30,3,7,23,24,5,9,22,19;20;21/E:(1,2)(5,6)(7,8,9,10)(13,14);;/CRV:3.3,4.3,11.3,12.3,15.3,16.3;;/rA:44nHC3C3C3C3HC3HC3HCHHHCHHHNH0H0BCCCHCCHCCHHHHCHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;;s5;s22;s22;s23;s23;s23;s24;s24;s24;s25s28;s25;s25;s27;s27;s27s30;s28;s28;s30;s30;s31;s31;s36;s36;/rC:.4741,.1827,1.4111;1.4991,.1261,1.057;2.2271,1.2945,.8501;2.0884,-1.1109,.8167;3.5513,1.2814,.3881;1.7448,2.244,1.0571;3.4046,-1.1616,.3717;1.5307,-2.0285,.9761;4.1213,.0154,.1554;3.8764,-2.1226,.1845;5.6231,-.467,-1.6864;4.9455,.1142,-2.3142;6.6491,-.2956,-2.0262;5.3872,-1.5354,-1.819;6.3723,-.7895,.5907;6.1616,-1.8703,.5977;7.4094,-.6484,.2711;6.2678,-.4108,1.6107;5.4934,-.0366,-.298;5.8268,2.3748,.6456;5.7924,1.7161,.2096;4.3608,2.6318,.0975;4.2307,3.9416,1.0267;4.5823,3.1085,-1.4174;2.9666,4.7216,.5736;4.0873,3.689,2.0856;5.5105,4.7999,.9181;3.2466,3.7778,-1.82;4.7287,2.2648,-2.1029;5.8239,4.0163,-1.5394;2.8351,4.9707,-.9419;2.9322,5.6869,1.097;2.079,4.1757,.9118;6.3368,4.2533,1.3957;5.3935,5.7249,1.4989;5.9216,5.1684,-.5195;3.2892,4.1051,-2.8675;2.4595,3.0126,-1.7706;6.7076,3.3734,-1.4218;5.8924,4.4364,-2.5523;1.7949,5.2356,-1.1657;3.4243,5.8462,-1.2258;5.3139,6.0107,-.8594;6.9523,5.5428,-.5086; Gaussian 16 GINC-IRENE3790 ZOUBRITL Me_bicyclo-TS1 ES64L-G16RevC.01 24-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=6,ReadFC,TS,NoEigenTest) Pop=(Regular,Orbitals=20,CHelpG) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.9888999999999 AuxInfo=1/0/N:11,15,2,4,31,36,25,28,27,30,3,7,23,24,5,9,22,19;20;21/E:(1,2)(5,6)(7,8,9,10)(13,14);;/CRV:3.3,4.3,11.3,12.3,15.3,16.3;;/rA:44nHC3C3C3C3HC3HC3HCHHHCHHHNH0H0BCCCHCCHCCHHHHCHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;;s5;s22;s22;s23;s23;s23;s24;s24;s24;s25s28;s25;s25;s27;s27;s27s30;s28;s28;s30;s30;s31;s31;s36;s36;/rC:.4741,.1827,1.4111;1.4991,.1261,1.057;2.2271,1.2945,.8501;2.0884,-1.1109,.8167;3.5513,1.2814,.3881;1.7448,2.244,1.0571;3.4046,-1.1616,.3717;1.5307,-2.0285,.9761;4.1213,.0154,.1554;3.8764,-2.1226,.1845;5.6231,-.467,-1.6864;4.9455,.1142,-2.3142;6.6491,-.2956,-2.0262;5.3872,-1.5354,-1.819;6.3723,-.7895,.5907;6.1616,-1.8703,.5977;7.4094,-.6484,.2711;6.2678,-.4108,1.6107;5.4934,-.0366,-.298;5.8268,2.3748,.6456;5.7924,1.7161,.2096;4.3608,2.6318,.0975;4.2307,3.9416,1.0267;4.5823,3.1085,-1.4174;2.9666,4.7216,.5736;4.0873,3.689,2.0856;5.5105,4.7999,.9181;3.2466,3.7778,-1.82;4.7287,2.2648,-2.1029;5.8239,4.0163,-1.5394;2.8351,4.9707,-.9419;2.9322,5.6869,1.097;2.079,4.1757,.9118;6.3368,4.2533,1.3957;5.3935,5.7249,1.4989;5.9216,5.1684,-.5195;3.2892,4.1051,-2.8675;2.4595,3.0126,-1.7706;6.7076,3.3734,-1.4218;5.8924,4.4364,-2.5523;1.7949,5.2356,-1.1657;3.4243,5.8462,-1.2258;5.3139,6.0107,-.8594;6.9523,5.5428,-.5086; NProcShared=64 Mem=60GB OldChk=Me_bicyclo-TS1_DZ.chk Chk=Me_bicyclo-TS1.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/5=1,6=300,8=6,10=3,11=1,18=20,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/5=1,6=300,8=6,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/5=1,6=300,8=6,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 Me_bicyclo-TS1 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_bicyclo-TS1.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. saddle point Step number 17 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00492 0.00143 0.00343 0.00399 0.00459 0.00520 0.00587 0.00790 0.00883 0.01067 0.01663 0.01714 0.01801 0.01807 0.01824 0.02022 0.02080 0.02231 0.02286 0.02494 0.02548 0.02692 0.02736 0.02888 0.03124 0.03356 0.03565 0.03713 0.03782 0.03855 0.03897 0.03944 0.04119 0.04192 0.04333 0.04581 0.04735 0.04941 0.05006 0.05817 0.05983 0.06074 0.06258 0.06299 0.06309 0.06353 0.07169 0.07378 0.07466 0.07655 0.07732 0.07802 0.08101 0.08824 0.08983 0.09235 0.09335 0.10834 0.11030 0.11226 0.11509 0.11969 0.12417 0.12771 0.12998 0.13522 0.15139 0.15582 0.15986 0.16198 0.17147 0.17593 0.17882 0.18660 0.18894 0.19310 0.19535 0.19845 0.20069 0.20659 0.21030 0.21503 0.23366 0.24755 0.25017 0.25145 0.26350 0.26680 0.26875 0.27295 0.27603 0.28123 0.30248 0.32032 0.32334 0.32628 0.32742 0.32891 0.33014 0.33066 0.33286 0.33393 0.33402 0.33486 0.33553 0.33817 0.34156 0.34188 0.34320 0.34395 0.34502 0.34782 0.35372 0.35586 0.36281 0.36599 0.36673 0.37153 0.37624 0.38254 0.39958 0.43525 0.47501 0.48784 0.52088 0.60358 3.256710959e-09 -1.74985339e-08 Linear search 1 2 0.00038501 0.00000006 0.00000003 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 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 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 2.04994 2.62672 2.62627 2.64796 2.04687 2.62269 2.04909 2.65484 3.03590 2.63053 2.05123 2.73321 2.05986 2.06542 2.07834 2.76055 2.07654 2.06540 2.06301 2.75810 1.55769 2.76774 3.05414 3.04044 2.92648 2.07334 2.91705 2.91854 2.07284 2.91326 2.91251 2.07468 2.06755 2.07673 2.07407 2.90742 2.90566 2.07385 2.07397 2.91066 2.07607 2.07474 2.07036 2.06275 2.06276 2.07043 2.09108 2.09538 2.09673 2.13382 2.06330 2.08606 2.08028 2.10478 2.09812 2.02745 2.14888 2.10616 2.09624 2.09287 2.09404 2.13178 2.04613 2.10527 1.89816 1.89516 1.91019 1.89562 1.90862 1.95523 1.88954 1.89527 1.96909 1.89709 1.90319 1.90842 1.97710 1.98890 1.96080 1.54085 1.88546 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-0.00018 -0.00021 -0.00015 -0.00012 -0.00015 -0.00010 0.00005 0.00002 0.00008 0.00008 0.00009 0.00007 0.00018 0.00018 0.00016 -0.00004 -0.00004 -0.00006 0.00001 0.00003 0.00003 0.00004 0.00005 0.00005 0.00003 0.00004 0.00004 -0.00007 -0.00006 -0.00005 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00005 -0.00006 -0.00008 -0.00005 -0.00006 -0.00008 -0.00006 -0.00007 -0.00008 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00000 -0.00006 -0.00008 -0.00009 -0.00008 -0.00010 -0.00011 -0.00008 -0.00010 -0.00011 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00009 0.00011 0.00012 0.00012 0.00014 0.00014 0.00012 0.00014 0.00014 0.00003 0.00003 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 2.04993 2.62672 2.62627 2.64796 2.04686 2.62268 2.04909 2.65484 3.03588 2.63054 2.05123 2.73318 2.05987 2.06543 2.07835 2.76053 2.07656 2.06540 2.06300 2.75808 1.55741 2.76833 3.05412 3.04039 2.92649 2.07334 2.91705 2.91855 2.07283 2.91326 2.91251 2.07468 2.06755 2.07673 2.07407 2.90742 2.90566 2.07385 2.07397 2.91066 2.07606 2.07474 2.07036 2.06275 2.06276 2.07043 2.09108 2.09539 2.09671 2.13383 2.06329 2.08605 2.08028 2.10478 2.09812 2.02746 2.14876 2.10628 2.09627 2.09286 2.09402 2.13174 2.04618 2.10526 1.89815 1.89514 1.91021 1.89562 1.90862 1.95524 1.88951 1.89526 1.96912 1.89708 1.90318 1.90843 1.97706 1.98894 1.96077 1.54079 1.88552 2.13392 2.05683 1.60314 1.82305 1.88036 1.89693 1.95480 1.91282 1.86658 1.95659 1.87650 1.84586 1.95698 1.93085 1.85857 2.00207 1.87026 2.02318 1.90580 1.89303 1.89720 1.89840 1.83724 1.89119 1.92095 2.00319 1.84441 1.90009 1.89731 2.00600 1.92153 1.88038 1.89779 1.90116 1.85058 2.02120 1.87202 1.92672 1.89157 1.89726 1.84676 2.00477 1.89703 1.91297 1.89957 1.90424 1.83785 2.00414 1.90418 1.90045 1.91151 1.89842 1.83780 -3.13896 -0.00185 0.00552 -3.14055 3.14039 0.00145 -0.00409 3.14015 0.00195 3.10377 -3.13511 -0.03328 -0.00477 -3.13727 3.13418 0.00168 -0.01105 3.13441 -3.11391 0.03155 2.58410 0.76502 -1.64030 -0.59899 -2.41807 1.45978 0.01273 -3.13287 -3.13796 -0.00037 -1.88258 2.13006 1.26282 -1.00772 0.87296 -3.12557 2.95065 -1.04789 -1.23003 1.05462 1.20212 -1.07650 -2.98099 1.02358 -0.90889 3.09568 0.73056 2.91058 -1.47280 -1.38020 0.67823 2.75930 2.93514 -1.28962 0.79145 1.08832 -3.13643 -1.05536 1.34493 -0.67379 -2.76052 -2.84650 1.41796 -0.66877 -1.15794 3.10653 1.01980 -0.84813 -2.99732 1.29244 -2.96167 1.17232 -0.82110 1.26894 -0.88025 -2.87368 -1.18428 3.08996 0.94322 2.99101 0.98205 -1.16468 0.94436 -1.06459 3.07186 1.01169 -3.12160 -1.11101 3.09650 -1.03678 0.97380 -1.12107 1.02883 3.03942 -0.87212 1.24199 -3.03707 1.21387 -2.95521 -0.95108 -3.01031 -0.89620 1.10793 0.69059 2.82291 -1.46018 2.84428 -1.30658 0.69351 -1.44715 0.68517 2.68526 -0.76711 1.38590 -2.90009 1.35555 -2.77463 -0.77744 -2.92648 -0.77347 1.22372 -0.78273 -2.91369 1.37270 -2.94525 1.20698 -0.78982 1.32864 -0.80232 -2.79912 0.72969 -1.41939 2.86378 -1.37388 2.76021 0.76020 2.90988 0.76079 -1.23923 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000002 0.001638 0.000385 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.120908e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 20 20 22 22 23 23 23 24 24 24 25 25 25 27 27 27 28 28 28 30 30 30 31 31 36 36 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 31 37 38 36 39 40 41 42 43 44 1.0848 1.39 1.3898 1.4012 1.0832 1.3879 1.0843 1.4049 1.6065 1.392 1.0855 1.4464 1.09 1.093 1.0998 1.4608 1.0989 1.093 1.0917 1.4595 0.8243 1.4646 1.6162 1.6089 1.5486 1.0972 1.5436 1.5444 1.0969 1.5416 1.5412 1.0979 1.0941 1.099 1.0975 1.5385 1.5376 1.0974 1.0975 1.5403 1.0986 1.0979 1.0956 1.0916 1.0916 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 11 21 5 5 5 20 20 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 31 31 32 23 23 23 34 34 35 24 24 24 31 31 37 24 24 24 36 36 39 25 25 25 28 28 41 27 27 27 30 30 43 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 20 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 27 27 27 27 27 27 28 28 28 28 28 28 30 30 30 30 30 30 31 31 31 31 31 31 36 36 36 36 36 36 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 15 22 20 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 31 37 38 37 38 38 36 39 40 39 40 40 28 41 42 41 42 42 30 43 44 43 44 44 119.8099 120.0564 120.1335 122.2591 118.2181 119.5222 119.1913 120.595 120.2135 116.1641 123.1218 120.6741 120.106 119.9124 119.9795 122.1419 117.2345 120.6233 108.7565 108.5845 109.4461 108.6112 109.3556 112.0264 108.2626 108.591 112.8207 108.6952 109.0445 109.3443 113.2797 113.9558 112.3456 88.2843 108.0287 122.2678 117.839 91.8631 104.4592 107.7353 108.6885 112.0014 109.5939 106.9472 112.1057 107.5147 105.7605 112.1262 110.6282 106.4882 114.7112 107.1577 115.9189 109.1959 108.4619 108.702 108.7708 105.2658 108.356 110.0627 114.775 105.6774 108.8663 108.7078 114.9345 110.0967 107.7372 108.7354 108.9282 106.0306 115.8065 107.2583 110.3939 108.3786 108.7048 105.8118 114.8642 108.693 109.6044 108.8378 109.1044 105.3009 114.8286 109.1014 108.8878 109.5215 108.7713 105.2981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 9 9 9 4 4 10 10 5 5 7 7 12 12 13 13 14 14 16 16 17 17 18 18 21 21 21 5 5 5 20 20 20 24 24 24 5 5 5 20 20 20 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 25 25 25 26 26 26 22 22 22 29 29 29 30 30 30 22 22 22 28 28 28 29 29 29 23 23 23 32 32 32 33 33 33 23 23 23 34 34 34 35 35 35 24 24 24 37 37 37 38 38 38 24 24 24 39 39 39 40 40 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 22 22 22 22 22 22 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 36 36 36 36 36 36 36 36 36 31 31 31 31 31 31 31 31 31 36 36 36 36 36 36 36 36 5 6 5 6 7 8 7 8 9 22 9 22 9 10 9 10 7 19 7 19 20 23 24 20 23 24 5 19 5 19 11 15 11 15 9 15 9 15 9 15 9 11 9 11 9 11 5 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 31 37 38 31 37 38 31 37 38 36 39 40 36 39 40 36 39 40 28 41 42 28 41 42 28 41 42 30 43 44 30 43 44 30 43 44 25 41 42 25 41 42 25 41 42 27 43 44 27 43 44 27 43 -179.8491 -0.1084 0.3147 -179.9446 179.9311 0.0832 -0.2332 179.9189 0.1123 177.8239 -179.6251 -1.9135 -0.2738 -179.753 179.5747 0.0955 -0.6331 179.59 -178.4048 1.8183 148.0808 43.8437 -93.9604 -34.3073 -138.5444 83.6515 0.7288 -179.5016 -179.7923 -0.0228 -107.8824 122.0222 72.337 -57.7584 50.0038 -179.0945 169.046 -60.0524 -70.4889 60.4127 68.8582 -61.7 -170.8153 58.6265 -52.0926 177.3491 41.8528 166.7655 -84.3817 -79.0693 38.8714 158.1048 168.178 -73.8812 45.3522 62.3536 -179.7057 -60.4723 77.0539 -38.6105 -158.1699 -163.1029 81.2327 -38.3267 -66.3425 177.9932 58.4337 -48.5948 -171.7351 74.0501 -169.6933 67.1664 -47.0484 72.7036 -50.4367 -164.6515 -67.8499 177.0452 54.0455 171.3739 56.269 -66.7306 54.1098 -60.9951 176.0053 57.9684 -178.8507 -63.6519 177.4195 -59.3997 55.7992 -64.2293 58.9516 174.1505 -49.9691 71.1595 -174.0121 69.5498 -169.3216 -54.4932 -172.4771 -51.3485 63.4799 39.5712 161.7453 -83.6575 162.97 -74.8559 39.7412 -82.9107 39.2634 153.8605 -43.9523 79.4061 -166.1633 77.6655 -158.9761 -44.5455 -167.676 -44.3176 70.113 -44.8525 -166.9483 78.643 -168.7572 69.1471 -45.2617 76.1186 -45.9772 -160.3859 41.8069 -81.3269 164.081 -78.7182 158.1479 43.5558 166.7233 43.5895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 5 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 44 44 44 1.00e+00 60 F 0.000000 1.085923 0.000000 2.150258 1.392068 0.000000 2.152383 1.391105 2.409603 0.000000 3.423801 2.448140 1.402527 2.836649 0.000000 2.447170 2.132037 1.084820 3.380927 2.153414 0.000000 3.387524 2.399729 2.765488 1.390283 2.447471 3.849984 0.000000 2.489030 2.156420 3.397592 1.085671 3.922309 4.278634 2.151421 0.000000 3.860925 2.775061 2.388933 2.416235 1.407857 3.380440 1.394856 3.400370 0.000000 4.288934 3.386698 3.852319 2.149472 3.425623 4.936829 1.086864 2.477517 2.152168 0.000000 6.043830 4.988438 4.590125 4.378728 3.413593 5.469571 3.104774 5.125911 2.424840 3.048296 0.000000 5.820302 4.821065 4.335434 4.412038 3.257114 5.113282 3.349066 5.203736 2.605361 3.519962 1.091366 0.000000 7.083414 6.017194 5.509659 5.435689 4.232344 6.325201 4.126381 6.181910 3.353505 3.989172 1.094403 1.775724 0.000000 6.125712 5.113657 5.011925 4.243717 4.022034 5.985200 2.978225 4.788433 2.811698 2.577116 1.102168 1.778094 1.781160 0.000000 6.033773 4.980291 4.646814 4.301815 3.505389 5.552701 2.998897 5.012487 2.429838 2.858591 2.418701 3.360153 2.677452 2.708010 0.000000 6.101159 5.092691 5.055735 4.149153 4.097740 6.053626 2.855593 4.649070 2.813250 2.335908 2.734316 3.727839 3.098831 2.559791 1.101224 0.000000 7.077338 6.012410 5.564779 5.368836 4.315469 6.408674 4.038803 6.079610 3.356439 3.829220 2.656208 3.651860 2.445423 3.040476 1.094405 1.776762 0.000000 5.827445 4.830674 4.451309 4.311376 3.426095 5.273688 3.208866 5.045850 2.628165 3.268535 3.359989 4.174834 3.658698 3.715285 1.093076 1.779805 1.776048 0.000000 5.306848 4.221018 3.709322 3.740405 2.445387 4.592291 2.465231 4.614642 1.446034 2.683141 1.459351 2.094831 2.095146 2.138099 1.459040 2.147404 2.090214 2.093485 0.000000 5.834568 4.894332 3.763869 5.114146 2.537677 4.104733 4.295125 6.160806 2.952305 4.923785 3.681739 3.827184 3.865986 4.642993 3.211435 4.258608 3.432900 2.980874 2.610780 0.000000 5.663774 4.655949 3.646801 4.698851 2.289828 4.168857 3.742810 5.724671 2.384935 4.290372 2.896400 3.106910 3.127280 3.853799 2.599867 3.626209 2.865205 2.590891 1.848997 0.790680 0.000000 4.778040 3.922778 2.628213 4.437156 1.601033 2.813271 3.921646 5.522723 2.628030 4.779849 3.791810 3.535024 4.279744 4.700239 3.999301 4.874674 4.481511 3.896668 2.925669 1.586061 1.703089 0.000000 5.328129 4.692603 3.324584 5.491911 2.818877 3.010419 5.210972 6.552542 4.023282 6.132711 5.360487 5.130435 5.755238 6.279600 5.211499 6.139326 5.634131 4.840925 4.378951 2.268827 2.838900 1.611185 0.000000 5.782502 4.952056 3.738861 5.386381 2.767832 3.862839 4.777159 6.436637 3.500495 5.516242 3.733547 3.146711 4.028651 4.730212 4.736056 5.598521 4.995746 4.939187 3.460443 2.518490 2.459701 1.603462 2.605960 0.000000 5.245510 4.848263 3.516858 5.903207 3.494404 2.804519 5.902910 6.912921 4.863822 6.915386 6.251784 5.786435 6.744729 7.122752 6.478449 7.325420 6.976125 6.189892 5.457503 3.700384 4.141268 2.556843 1.552887 3.029225 0.000000 5.079779 4.522276 3.274220 5.352051 2.994215 2.938283 5.189575 6.360647 4.150019 6.118311 5.818781 5.733582 6.272702 6.650584 5.245217 6.117383 5.756870 4.667773 4.640941 2.612732 3.212283 2.268286 1.098102 3.585113 2.146780 0.000000 6.850346 6.160795 4.803516 6.830722 4.061973 4.553360 6.346128 7.903869 5.040246 7.150571 5.876738 5.720392 5.994124 6.902431 5.664919 6.709628 5.805916 5.310832 4.987070 2.460787 3.176708 2.587689 1.544829 3.029357 2.568314 2.150101 0.000000 5.572398 4.966472 3.786295 5.673857 3.346723 3.589692 5.406135 6.669087 4.338578 6.263391 4.866550 4.068429 5.311473 5.728199 6.036638 6.800298 6.425928 6.200154 4.681279 3.834681 3.853685 2.496306 3.016436 1.547291 2.588129 3.996124 3.696933 0.000000 5.897827 4.998881 3.989956 5.185547 2.925472 4.346155 4.429121 6.175805 3.244805 5.020800 2.904511 2.171816 3.201514 3.867311 4.391515 5.142590 4.616157 4.828953 3.023105 2.961764 2.603896 2.260895 3.585197 1.096855 4.037778 4.470257 4.020486 2.136696 0.000000 7.212559 6.370060 5.104363 6.766956 4.044652 5.149880 6.026199 7.829362 4.666701 6.667106 4.490113 4.074018 4.416984 5.575810 5.285141 6.271610 5.248851 5.451496 4.251546 2.732832 2.889765 2.595507 3.021314 1.542869 3.622948 4.032792 2.598357 2.603416 2.141135 0.000000 5.834002 5.408371 4.134676 6.374611 3.986563 3.552437 6.297234 7.373605 5.235838 7.257339 6.155927 5.470154 6.592148 7.043607 6.931104 7.761199 7.346438 6.874605 5.705660 4.267207 4.545779 2.979702 2.623357 2.597449 1.541426 3.518106 3.262942 1.537382 3.500760 3.193881 0.000000 6.036317 5.742643 4.455496 6.855691 4.504897 3.642197 6.902993 7.842676 5.870882 7.919182 7.270343 6.836994 7.704541 8.166526 7.350770 8.233481 7.801501 6.969370 6.423711 4.421779 4.973450 3.517598 2.176462 3.961448 1.098656 2.510674 2.732469 3.500381 5.017673 4.254784 2.163216 0.000000 4.332315 4.093481 2.885662 5.287444 3.289165 1.965834 5.525912 6.228785 4.695920 6.590061 6.392576 5.926170 7.036346 7.142721 6.571764 7.302108 7.217722 6.250640 5.555639 4.166496 4.509057 2.872831 2.167408 3.581947 1.095559 2.376585 3.487832 2.997428 4.445259 4.478568 2.154034 1.745282 0.000000 7.137225 6.367946 5.093259 6.867122 4.195958 5.023740 6.242322 7.920589 4.940301 6.940627 5.682330 5.729797 5.700781 6.689141 5.106698 6.177841 5.142123 4.669499 4.688516 2.085966 2.853128 2.866872 2.160750 3.507428 3.500427 2.419569 1.099841 4.485081 4.333578 2.988970 4.270947 3.706139 4.285850 0.000000 7.411100 6.834362 5.484161 7.623473 4.936869 5.062180 7.256075 8.678229 6.001924 8.100231 6.966941 6.798585 7.088693 7.982562 6.649828 7.687007 6.796361 6.198697 6.036026 3.484120 4.229910 3.549374 2.180692 4.001093 2.784398 2.489073 1.098488 4.406370 5.038590 3.512282 3.615561 2.494202 3.705512 1.751044 0.000000 7.632774 6.889720 5.525614 7.477139 4.642283 5.337002 6.870089 8.562315 5.500031 7.605095 5.762625 5.451452 5.714384 6.849459 6.077121 7.130860 6.055837 5.982025 5.227226 3.028254 3.530807 3.041565 2.598986 2.615958 3.182189 3.512818 1.539904 3.283414 3.515811 1.541808 3.121597 3.437788 4.218955 2.162798 2.159306 0.000000 6.451013 5.868371 4.779949 6.497741 4.317453 4.609866 6.184121 7.448951 5.153226 6.960162 5.267402 4.356178 5.600217 6.108679 6.739479 7.480897 7.030077 7.022776 5.349245 4.666335 4.630508 3.479916 4.009660 2.183597 3.510666 5.034233 4.443828 1.098196 2.458280 2.862921 2.159481 4.283299 3.968925 5.242548 5.110549 3.684219 0.000000 4.698185 4.153220 3.142284 4.882067 2.974697 3.016133 4.786094 5.815531 3.931215 5.674596 4.703498 3.857019 5.344401 5.409127 5.944844 6.569459 6.486373 6.136466 4.546555 4.193230 4.087806 2.692497 3.438692 2.154119 2.944923 4.240000 4.442087 1.098878 2.412220 3.518490 2.159124 3.949448 2.948307 5.157287 5.162827 4.266020 1.756435 0.000000 7.553964 6.619503 5.436800 6.815896 4.197001 5.661265 5.890065 7.856984 4.522518 6.387692 3.999361 3.811024 3.718902 5.098808 4.635947 5.645658 4.419626 4.869251 3.790152 2.459080 2.499188 2.892382 3.528866 2.141800 4.449033 4.389467 2.990466 3.507232 2.368380 1.099135 4.216436 5.094124 5.245306 2.974858 3.973274 2.157265 3.783007 4.277688 0.000000 7.947304 7.134846 5.906125 7.522754 4.907193 5.919170 6.787936 8.559767 5.478473 7.387486 4.986499 4.431055 4.820854 6.037800 6.117018 7.054763 6.010616 6.400512 5.024786 3.805356 3.877907 3.552977 3.976792 2.183510 4.290948 5.032613 3.510190 2.823110 2.504363 1.098722 3.496572 4.862474 5.158449 3.977139 4.280374 2.160788 2.643058 3.797764 1.752878 0.000000 5.823729 5.579844 4.447767 6.655346 4.597256 3.727359 6.773409 7.577938 5.865881 7.765295 6.888069 6.121610 7.409334 7.692755 7.767819 8.524818 8.258866 7.719953 6.498340 5.265094 5.500773 3.867738 3.523369 3.515362 2.159241 4.268350 4.282317 2.158934 4.279132 4.226040 1.096499 2.572379 2.349500 5.306106 4.504475 4.177612 2.531231 2.397742 5.260103 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-0.29680 0.23940 -0.15237 -0.03884 0.00619 0.01102 0.01316 0.03154 0.03162 0.27254 0.48988 0.04693 -0.03098 0.00655 0.01235 0.00602 1.10438 0.88485 0.22641 0.22007 0.18892 0.73899 0.53157 0.52183 0.46359 0.49393 0.34616 0.32996 0.17078 0.06525 0.04888 -0.00327 -0.04709 0.01797 0.01188 0.01525 0.01414 0.00487 0.27271 0.47654 0.04456 0.01570 0.00788 0.00754 0.00662 0.27290 0.48030 0.04233 -0.01133 0.01230 0.00501 0.00388 0.27217 0.47850 0.05627 -0.00344 0.00508 0.01255 0.00328 1.10437 0.88487 0.21187 0.21355 0.21071 0.73745 0.50564 0.50968 0.50327 0.49799 0.27699 0.29416 0.27435 0.07175 0.01528 -0.02160 -0.01594 0.01510 0.01057 0.01066 0.02071 0.00693 0.27235 0.47775 0.06133 0.00898 0.00443 0.01274 0.00407 0.27278 0.48041 0.04618 0.00020 0.01210 0.00463 0.00446 0.27235 0.47920 0.02543 -0.00141 0.00429 0.00542 0.01163 1.09539 0.89599 0.24142 0.31544 0.23027 0.83945 0.56846 0.68839 0.54955 0.75322 0.34457 0.60166 0.34307 -0.36834 -0.00714 -0.01106 -0.07148 0.00813 0.00825 0.00712 0.00652 0.00439 0.26264 0.53581 0.15794 -0.18847 0.00495 0.01140 0.00479 0.21987 0.42768 0.10351 0.13677 0.00327 0.02859 0.00464 1.13245 0.85402 0.09014 0.18178 0.19728 0.62370 0.24694 0.39676 0.43206 0.22791 0.09057 0.11567 0.14464 0.17753 0.17989 0.18943 0.10775 0.03244 0.01434 0.03150 0.02417 0.02872 1.10437 0.88491 0.19791 0.21638 0.21697 0.72164 0.48743 0.51885 0.50827 0.50334 0.22575 0.31075 0.37750 -0.62732 -0.12874 -0.02627 0.06827 0.01636 0.00670 0.00791 0.01132 0.01435 1.10435 0.88491 0.19829 0.20647 0.22853 0.72339 0.48780 0.49321 0.53422 0.48765 0.23011 0.33574 0.34542 -0.57465 -0.11699 -0.08308 0.01991 0.00974 0.00712 0.01404 0.01243 0.01384 1.10438 0.88489 0.21120 0.21326 0.20776 0.73359 0.50575 0.50603 0.50458 0.48717 0.27810 0.34620 0.25573 0.24729 0.03408 0.04273 -0.03007 0.01241 0.01084 0.01359 0.01071 0.01137 0.27468 0.47881 0.05934 -0.09342 0.00408 0.00599 0.01198 1.10438 0.88492 0.21068 0.21356 0.20821 0.73449 0.50483 0.50621 0.50371 0.48133 0.27218 0.33718 0.26632 0.40778 -0.00578 0.08895 -0.03749 0.01108 0.01057 0.01519 0.01043 0.01232 1.10437 0.88491 0.21076 0.21051 0.21158 0.73346 0.50699 0.50754 0.50298 0.48641 0.27097 0.27790 0.33709 0.47040 0.01157 -0.01400 0.03504 0.01584 0.00600 0.01156 0.00837 0.01771 0.27581 0.48021 0.10063 -0.04782 0.00416 0.00955 0.00889 1.10437 0.88491 0.21122 0.21010 0.21115 0.73454 0.50551 0.50756 0.50363 0.47389 0.28389 0.26253 0.32149 0.35993 0.00911 -0.01294 0.02890 0.01483 0.00496 0.01413 0.00844 0.01701 1.10434 0.88490 0.21727 0.21240 0.20640 0.73303 0.50999 0.50742 0.50626 0.46844 0.36888 0.29416 0.21759 -0.08984 0.08873 -0.05620 -0.05636 0.01641 0.00741 0.01289 0.01048 0.01075 0.27391 0.48133 0.06066 -0.03058 0.00451 0.01054 0.00636 0.27600 0.48441 0.08198 0.02753 0.00941 0.00703 0.00558 0.27438 0.48776 0.06207 0.00411 0.00925 0.00671 0.00553 0.27415 0.48223 0.05898 -0.00551 0.00451 0.01001 0.00688 1.10434 0.88491 0.21765 0.21161 0.20675 0.73311 0.51054 0.50632 0.50703 0.46824 0.36930 0.29826 0.21420 -0.04744 0.08690 -0.07148 -0.05927 0.01649 0.00694 0.01334 0.00791 0.01321 0.27397 0.48391 0.05382 -0.02226 0.00453 0.00540 0.01151 0.27423 0.47838 0.05311 -0.00074 0.00843 0.00855 0.00456 0.27457 0.48598 0.06125 -0.00143 0.00949 0.00718 0.00461 0.27383 0.48540 0.05798 -0.01129 0.00456 0.00575 0.01113 0.27417 0.48572 0.05218 -0.02923 0.01192 0.00509 0.00468 0.27658 0.48208 0.07871 0.00599 0.00753 0.00978 0.00500 0.27633 0.48259 0.07735 0.01531 0.00818 0.00918 0.00499 0.27415 0.48671 0.04607 -0.03339 0.01155 0.00560 0.00456 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 H C C C C H C H C H C H H H C H H H N H H B C C C H C C H C C H H H H C H H H H H H H H 0.224428 -0.458592 -0.214407 -0.491496 0.263335 0.164305 -0.336556 0.227476 0.260949 0.196715 -0.349311 0.168451 0.194608 0.175592 -0.338361 0.158353 0.179241 0.203092 -0.043265 0.210944 0.075673 -0.519716 0.383317 0.437548 -0.591576 0.258544 -0.741041 -0.807953 0.168586 -0.659161 -0.175333 0.193272 0.108065 0.150204 0.168752 -0.198876 0.189119 0.173477 0.158354 0.172635 0.195461 0.134324 0.126077 0.204748 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 63 64 65 66 67 68 69 70 71 72 O O O O O V V V V V -0.342126 -0.340388 -0.327842 -0.318650 -0.302928 0.036195 0.046516 0.046916 0.050586 0.053758 1.207437 1.406602 1.231729 1.569522 1.306693 0.150809 0.147951 0.131879 0.269758 1.106148 7.014905782839D+02 1.8564 -2.8972 -0.1155 3.4429 -91.8902 -119.2093 -116.5736 -13.3199 -1.7459 0.7122 17.3342 -9.9849 -7.3492 -13.3199 -1.7459 0.7122 -1251.3172 -753.0476 31.5724 -505.2759 -302.7279 8.5790 -480.4530 -243.5938 15.8936 4.3766 -12412.2251 -7006.0735 -919.2659 -3423.4325 303.1278 -3269.1988 264.7931 286.0193 265.4088 -3590.8130 -2430.9997 -1323.5258 116.1363 111.9124 -1057.9540 0 -704.8931862 6.327E-9 2.796E-6 12.8875399,-7.4235652,-5.4639747,-9.9029868,-1.2980632,0.5294908 C01 [X(C16H26B1N1)] 0.7303467 -1.1398567 -0.0454458 -0.000000061 -0.000001672 -0.000002673 -0.000000346 -0.000000538 -0.000001911 -0.000000403 -0.000001005 -0.000002433 0.000001030 -0.000001310 -0.000002335 -0.000000214 -0.000001444 -0.000004256 -0.000000168 0.000000524 -0.000000368 0.000000705 -0.000000451 -0.000000786 0.000000886 -0.000001212 -0.000002454 -0.000001346 -0.000002294 0.000004212 0.000001043 -0.000000258 -0.000001800 0.000000625 -0.000000257 -0.000000862 0.000001738 0.000002410 -0.000000721 0.000001751 0.000000464 0.000000496 0.000000646 0.000001539 -0.000001178 0.000001519 0.000002703 0.000000132 0.000001670 0.000000263 -0.000002170 0.000000453 0.000001558 0.000001088 -0.000000958 -0.000001166 -0.000000107 -0.000003334 0.000004413 -0.000002869 0.000002282 0.000017435 0.000003185 0.000009173 -0.000017558 0.000001007 -0.000003703 -0.000004231 -0.000002796 -0.000000263 -0.000000263 0.000002586 -0.000000298 0.000002536 0.000000941 -0.000000829 -0.000000918 0.000000529 -0.000001701 -0.000001293 0.000000612 -0.000001184 -0.000001184 0.000001167 0.000000472 0.000001584 0.000000096 -0.000000430 -0.000000170 0.000000473 0.000000122 -0.000000490 0.000001402 -0.000000296 -0.000000206 0.000000291 -0.000001613 -0.000000812 0.000000680 -0.000002722 -0.000003913 -0.000000994 -0.000000838 0.000001647 0.000002908 -0.000002803 0.000000052 0.000001216 -0.000001080 0.000000500 0.000001617 0.000000777 0.000000981 0.000000179 0.000000646 0.000000160 -0.000001522 0.000000527 0.000001668 0.000000655 -0.000000249 0.000001591 0.000001465 -0.000000573 -0.000000477 0.000000109 -0.000000868 -0.000000004 0.000000626 0.000000492 0.000001403 0.000001861 -0.000000278 -0.000000305 0.000002702 216.9888999999999 AuxInfo=1/0/N:11,15,2,4,31,36,25,28,27,30,3,7,23,24,5,9,22,19;21/E:(1,2)(5,6)(7,8,9,10)(13,14);/CRV:3.3,4.3,11.3,12.3,15.3,16.3,17.4;/rA:44nHC3C3C3C3HC3HC3HCHHHCHHHNHH0B4CCCHCCHCCHHHHCHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;;s5s20;s22;s22;s23;s23;s23;s24;s24;s24;s25s28;s25;s25;s27;s27;s27s30;s28;s28;s30;s30;s31;s31;s36;s36;/rC:.4109,.2017,1.1676;1.4578,.1383,.8905;2.1941,1.3019,.7007;2.0612,-1.1032,.7293;3.5478,1.2798,.3395;1.693,2.2527,.8353;3.4012,-1.1634,.3732;1.4943,-2.0157,.8768;4.1246,.0094,.1758;3.8832,-2.1269,.2403;5.7241,-.4664,-1.5881;5.0837,.1196,-2.2474;6.7667,-.2962,-1.8686;5.4918,-1.532,-1.7301;6.3643,-.7725,.7318;6.1602,-1.8523,.7361;7.412,-.6231,.4588;6.2065,-.3844,1.7399;5.5188,-.0404,-.206;5.7891,2.3489,.4668;5.7237,1.6053,.1172;4.405,2.6106,.0655;4.3161,3.9073,1.0261;4.5186,3.132,-1.4524;3.0318,4.6981,.6746;4.2411,3.6301,2.085;5.5895,4.7636,.8591;3.17,3.8179,-1.7624;4.619,2.3056,-2.1666;5.7559,4.0353,-1.6252;2.8022,4.9786,-.8234;3.037,5.6538,1.2149;2.1695,4.1504,1.0664;6.4406,4.2017,1.2684;5.5141,5.6734,1.4685;5.9102,5.1661,-.5909;3.1627,4.1851,-2.7965;2.3852,3.0527,-1.7069;6.6422,3.3889,-1.5665;5.7717,4.4741,-2.6315;1.7481,5.2358,-.975;3.3612,5.8683,-1.1193;5.2785,6.0096,-.8755;6.9369,5.5462,-.6346; Gaussian 16 GINC-IRENE3790 ZOUBRITL Me_bicyclo-TS1 ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.9888999999999 AuxInfo=1/0/N:11,15,2,4,31,36,25,28,27,30,3,7,23,24,5,9,22,19;21/E:(1,2)(5,6)(7,8,9,10)(13,14);/CRV:3.3,4.3,11.3,12.3,15.3,16.3,17.4;/rA:44nHC3C3C3C3HC3HC3HCHHHCHHHNHH0B4CCCHCCHCCHHHHCHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;;s5s20;s22;s22;s23;s23;s23;s24;s24;s24;s25s28;s25;s25;s27;s27;s27s30;s28;s28;s30;s30;s31;s31;s36;s36;/rC:.4109,.2017,1.1676;1.4578,.1383,.8905;2.1941,1.3019,.7007;2.0612,-1.1032,.7293;3.5478,1.2798,.3395;1.693,2.2527,.8353;3.4012,-1.1634,.3732;1.4943,-2.0157,.8768;4.1246,.0094,.1758;3.8832,-2.1269,.2403;5.7241,-.4664,-1.5881;5.0837,.1196,-2.2474;6.7667,-.2962,-1.8686;5.4918,-1.532,-1.7301;6.3643,-.7725,.7318;6.1602,-1.8523,.7361;7.412,-.6231,.4588;6.2065,-.3844,1.7399;5.5188,-.0404,-.2059;5.7891,2.3489,.4668;5.7237,1.6053,.1172;4.405,2.6106,.0655;4.3161,3.9073,1.0261;4.5186,3.132,-1.4524;3.0318,4.6981,.6746;4.2411,3.6301,2.085;5.5895,4.7636,.8591;3.17,3.8179,-1.7624;4.619,2.3056,-2.1666;5.7559,4.0353,-1.6252;2.8022,4.9786,-.8234;3.037,5.6538,1.2149;2.1695,4.1504,1.0664;6.4406,4.2017,1.2684;5.5141,5.6734,1.4685;5.9102,5.1661,-.5909;3.1627,4.1851,-2.7965;2.3852,3.0527,-1.7069;6.6422,3.3889,-1.5665;5.7717,4.4741,-2.6315;1.7481,5.2358,-.975;3.3612,5.8683,-1.1193;5.2785,6.0096,-.8755;6.9369,5.5462,-.6346; Me_bicyclo-TS1 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 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 20 20 22 22 23 23 23 24 24 24 25 25 25 27 27 27 28 28 28 30 30 30 31 31 36 36 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 31 37 38 36 39 40 41 42 43 44 1.0848 1.39 1.3898 1.4012 1.0832 1.3879 1.0843 1.4049 1.6065 1.392 1.0855 1.4464 1.09 1.093 1.0998 1.4608 1.0989 1.093 1.0917 1.4595 0.8243 1.4646 1.6162 1.6089 1.5486 1.0972 1.5436 1.5444 1.0969 1.5416 1.5412 1.0979 1.0941 1.099 1.0975 1.5385 1.5376 1.0974 1.0975 1.5403 1.0986 1.0979 1.0956 1.0916 1.0916 1.0956 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 11 21 5 5 5 20 20 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 31 31 32 23 23 23 34 34 35 24 24 24 31 31 37 24 24 24 36 36 39 25 25 25 28 28 41 27 27 27 30 30 43 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 20 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 27 27 27 27 27 27 28 28 28 28 28 28 30 30 30 30 30 30 31 31 31 31 31 31 36 36 36 36 36 36 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 15 22 20 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 31 37 38 37 38 38 36 39 40 39 40 40 28 41 42 41 42 42 30 43 44 43 44 44 119.8099 120.0564 120.1335 122.2591 118.2181 119.5222 119.1913 120.595 120.2135 116.1641 123.1218 120.6741 120.106 119.9124 119.9795 122.1419 117.2345 120.6233 108.7565 108.5845 109.4461 108.6112 109.3556 112.0264 108.2626 108.591 112.8207 108.6952 109.0445 109.3443 113.2797 113.9558 112.3456 88.2843 108.0287 122.2678 117.839 91.8631 104.4592 107.7353 108.6885 112.0014 109.5939 106.9472 112.1057 107.5147 105.7605 112.1262 110.6282 106.4882 114.7112 107.1577 115.9189 109.1959 108.4619 108.702 108.7708 105.2658 108.356 110.0627 114.775 105.6774 108.8663 108.7078 114.9345 110.0967 107.7372 108.7354 108.9282 106.0306 115.8065 107.2583 110.3939 108.3786 108.7048 105.8118 114.8642 108.693 109.6044 108.8378 109.1044 105.3009 114.8286 109.1014 108.8878 109.5215 108.7713 105.2981 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 9 9 9 4 4 10 10 5 5 7 7 12 12 13 13 14 14 16 16 17 17 18 18 21 21 21 5 5 5 20 20 20 24 24 24 5 5 5 20 20 20 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 25 25 25 26 26 26 22 22 22 29 29 29 30 30 30 22 22 22 28 28 28 29 29 29 23 23 23 32 32 32 33 33 33 23 23 23 34 34 34 35 35 35 24 24 24 37 37 37 38 38 38 24 24 24 39 39 39 40 40 40 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 22 22 22 22 22 22 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 36 36 36 36 36 36 36 36 36 31 31 31 31 31 31 31 31 31 36 36 36 36 36 36 36 36 36 5 6 5 6 7 8 7 8 9 22 9 22 9 10 9 10 7 19 7 19 20 23 24 20 23 24 5 19 5 19 11 15 11 15 9 15 9 15 9 15 9 11 9 11 9 11 5 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 31 37 38 31 37 38 31 37 38 36 39 40 36 39 40 36 39 40 28 41 42 28 41 42 28 41 42 30 43 44 30 43 44 30 43 44 25 41 42 25 41 42 25 41 42 27 43 44 27 43 44 27 43 44 -179.8491 -0.1084 0.3147 -179.9446 179.9311 0.0832 -0.2332 179.9189 0.1123 177.8239 -179.6251 -1.9135 -0.2738 -179.753 179.5747 0.0955 -0.6331 179.59 -178.4048 1.8183 148.0808 43.8437 -93.9604 -34.3073 -138.5444 83.6515 0.7288 -179.5016 -179.7923 -0.0228 -107.8824 122.0222 72.337 -57.7584 50.0038 -179.0945 169.046 -60.0524 -70.4889 60.4127 68.8582 -61.7 -170.8153 58.6265 -52.0926 177.3491 41.8528 166.7655 -84.3817 -79.0693 38.8714 158.1048 168.178 -73.8812 45.3522 62.3536 -179.7057 -60.4723 77.0539 -38.6105 -158.1699 -163.1029 81.2327 -38.3267 -66.3425 177.9932 58.4337 -48.5948 -171.7351 74.0501 -169.6933 67.1664 -47.0484 72.7036 -50.4367 -164.6515 -67.8499 177.0452 54.0455 171.3739 56.269 -66.7306 54.1098 -60.9951 176.0053 57.9684 -178.8507 -63.6519 177.4195 -59.3997 55.7992 -64.2293 58.9516 174.1505 -49.9691 71.1595 -174.0121 69.5498 -169.3216 -54.4932 -172.4771 -51.3485 63.4799 39.5712 161.7453 -83.6575 162.97 -74.8559 39.7412 -82.9107 39.2634 153.8605 -43.9523 79.4061 -166.1633 77.6655 -158.9761 -44.5455 -167.676 -44.3176 70.113 -44.8525 -166.9483 78.643 -168.7572 69.1471 -45.2617 76.1186 -45.9772 -160.3859 41.8069 -81.3269 164.081 -78.7182 158.1479 43.5558 166.7233 43.5895 -71.0027 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00256 0.00223 0.00315 0.00371 0.00406 0.00512 0.00570 0.00783 0.00869 0.01180 0.01660 0.01710 0.01777 0.01805 0.01939 0.02088 0.02105 0.02222 0.02367 0.02490 0.02641 0.02667 0.02730 0.02935 0.03123 0.03421 0.03610 0.03679 0.03800 0.03826 0.03866 0.03918 0.04044 0.04133 0.04375 0.04580 0.04869 0.04963 0.05415 0.05753 0.05930 0.06065 0.06120 0.06152 0.06174 0.06206 0.07069 0.07287 0.07405 0.07587 0.07626 0.07661 0.08006 0.08711 0.09091 0.09244 0.09830 0.10830 0.11007 0.11279 0.11741 0.12266 0.12503 0.12636 0.12796 0.13817 0.14403 0.15460 0.15783 0.16145 0.16597 0.17104 0.17454 0.17884 0.18836 0.19154 0.19307 0.19544 0.19760 0.19830 0.20519 0.21187 0.23264 0.24436 0.24755 0.24977 0.25999 0.26336 0.26664 0.27055 0.27809 0.29321 0.30007 0.31956 0.32083 0.32135 0.32311 0.32368 0.32460 0.32548 0.32654 0.32879 0.32944 0.32965 0.33127 0.33454 0.33781 0.33885 0.33994 0.34007 0.34130 0.34404 0.35036 0.35288 0.35857 0.36073 0.36152 0.36392 0.37031 0.37815 0.40318 0.42814 0.46587 0.47998 0.51267 0.65271 R22 D47 D24 D21 D48 1 0.39695 0.30867 -0.29061 -0.29014 0.27124 A34 D26 D23 D49 R21 Angle between quadratic step and forces= 78.87 degrees. 1 2 0.00044380 0.00000009 0.00000005 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 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 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 2.04994 2.62672 2.62627 2.64796 2.04687 2.62269 2.04909 2.65484 3.03590 2.63053 2.05123 2.73321 2.05986 2.06542 2.07834 2.76055 2.07654 2.06540 2.06301 2.75810 1.55769 2.76774 3.05414 3.04044 2.92648 2.07334 2.91705 2.91854 2.07284 2.91326 2.91251 2.07468 2.06755 2.07673 2.07407 2.90742 2.90566 2.07385 2.07397 2.91066 2.07607 2.07474 2.07036 2.06275 2.06276 2.07043 2.09108 2.09538 2.09673 2.13382 2.06330 2.08606 2.08028 2.10478 2.09812 2.02745 2.14888 2.10616 2.09624 2.09287 2.09404 2.13178 2.04613 2.10527 1.89816 1.89516 1.91019 1.89562 1.90862 1.95523 1.88954 1.89527 1.96909 1.89709 1.90319 1.90842 1.97710 1.98890 1.96080 1.54085 1.88546 2.13398 2.05668 1.60331 1.82316 1.88034 1.89697 1.95479 1.91277 1.86658 1.95661 1.87649 1.84587 1.95697 1.93083 1.85857 2.00209 1.87025 2.02317 1.90583 1.89302 1.89721 1.89841 1.83723 1.89117 1.92096 2.00320 1.84442 1.90008 1.89731 2.00599 1.92155 1.88037 1.89779 1.90116 1.85058 2.02120 1.87201 1.92674 1.89156 1.89726 1.84676 2.00476 1.89705 1.91296 1.89958 1.90423 1.83785 2.00414 1.90418 1.90045 1.91151 1.89842 1.83780 -3.13896 -0.00189 0.00549 -3.14063 3.14039 0.00145 -0.00407 3.14018 0.00196 3.10361 -3.13505 -0.03340 -0.00478 -3.13728 3.13417 0.00167 -0.01105 3.13444 -3.11375 0.03173 2.58450 0.76522 -1.63992 -0.59878 -2.41806 1.45999 0.01272 -3.13289 -3.13797 -0.00040 -1.88290 2.12969 1.26252 -1.00807 0.87273 -3.12579 2.95041 -1.04811 -1.23026 1.05440 1.20180 -1.07687 -2.98129 1.02322 -0.90919 3.09533 0.73047 2.91061 -1.47274 -1.38002 0.67843 2.75945 2.93526 -1.28947 0.79154 1.08827 -3.13646 -1.05544 1.34484 -0.67388 -2.76059 -2.84668 1.41778 -0.66893 -1.15789 3.10657 1.01986 -0.84814 -2.99734 1.29242 -2.96171 1.17228 -0.82115 1.26892 -0.88029 -2.87371 -1.18420 3.09002 0.94327 2.99104 0.98208 -1.16467 0.94439 -1.06456 3.07187 1.01174 -3.12153 -1.11093 3.09655 -1.03672 0.97388 -1.12101 1.02890 3.03950 -0.87213 1.24197 -3.03708 1.21387 -2.95522 -0.95109 -3.01029 -0.89620 1.10793 0.69065 2.82299 -1.46010 2.84436 -1.30648 0.69362 -1.44706 0.68528 2.68537 -0.76711 1.38590 -2.90010 1.35552 -2.77466 -0.77747 -2.92650 -0.77349 1.22370 -0.78282 -2.91380 1.37258 -2.94537 1.20684 -0.78997 1.32852 -0.80245 -2.79926 0.72967 -1.41942 2.86375 -1.37389 2.76020 0.76019 2.90987 0.76078 -1.23923 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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2.2383) 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 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 3.40D-14 1.00D-09 XBig12= 1.04D+02 3.53D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 3.40D-14 1.00D-09 XBig12= 7.62D+00 3.38D-01. 132 vectors produced by pass 2 Test12= 3.40D-14 1.00D-09 XBig12= 1.87D-01 4.53D-02. 132 vectors produced by pass 3 Test12= 3.40D-14 1.00D-09 XBig12= 1.58D-03 4.78D-03. 132 vectors produced by pass 4 Test12= 3.40D-14 1.00D-09 XBig12= 1.33D-05 3.14D-04. 132 vectors produced by pass 5 Test12= 3.40D-14 1.00D-09 XBig12= 9.47D-08 2.26D-05. 131 vectors produced by pass 6 Test12= 3.40D-14 1.00D-09 XBig12= 5.94D-10 1.94D-06. 33 vectors produced by pass 7 Test12= 3.40D-14 1.00D-09 XBig12= 3.41D-12 1.26D-07. 3 vectors produced by pass 8 Test12= 3.40D-14 1.00D-09 XBig12= 2.00D-14 9.89D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 959 with 135 vectors. Isotropic polarizability for W= 0.000000 235.24 Bohr**3. 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332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 1 H 1S|2S|3S|4S|5PX|5PY|5PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|31 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 H 1S|2S|3S|4S|5PX|5PY|5PZ|41 H 1S|2S|3S|4S|5PX|5PY|5PZ|42 H 1S|2S|3S|4S|5PX|5PY|5PZ|43 H 1S|2S|3S|4S|5PX|5PY|5PZ|44 H 1S|2S|3S|4S|5PX|5PY|5PZ 0.27263 0.49554 0.03143 -0.04841 0.01376 0.00424 0.00638 1.10441 0.88468 0.22737 0.24009 0.17142 0.75411 0.51468 0.53414 0.43536 0.45748 0.25947 0.15402 0.36225 0.18936 0.07928 0.01192 0.01962 0.00380 0.00470 0.01175 0.02214 0.01653 1.10443 0.88464 0.23212 0.23322 0.17155 0.75466 0.52222 0.52373 0.43274 0.45795 0.20472 0.23548 0.36729 -0.07195 0.00528 0.04917 0.04760 0.00468 0.00868 0.00633 0.01748 0.02238 1.10440 0.88470 0.23158 0.23448 0.17352 0.75341 0.52263 0.52571 0.44012 0.45000 0.19698 0.22845 0.35828 0.21993 0.00202 0.08610 0.02020 0.00475 0.00878 0.00690 0.01759 0.02099 1.10451 0.88453 0.23054 0.23776 0.16024 0.75702 0.52527 0.54569 0.41113 0.46414 0.23749 0.21136 0.32843 -0.28565 -0.04491 0.00170 -0.08835 0.00472 0.00892 0.00939 0.01632 0.01641 0.27463 0.49052 0.07553 -0.03030 0.00638 0.01308 0.00587 1.10438 0.88466 0.23409 0.23213 0.17574 0.75302 0.52424 0.52067 0.44317 0.44510 0.18149 0.21828 0.36253 0.07935 0.03630 0.01851 0.06596 0.00498 0.00928 0.00649 0.01573 0.02045 0.27249 0.49453 0.02759 -0.04667 0.00716 0.01139 0.00604 1.10449 0.88470 0.19837 0.24546 0.18323 0.75311 0.47732 0.54060 0.45959 0.40409 0.07262 0.20964 0.36091 -0.29680 0.23940 -0.15237 -0.03884 0.00619 0.01102 0.01316 0.03154 0.03162 0.27254 0.48988 0.04693 -0.03098 0.00655 0.01235 0.00602 1.10438 0.88485 0.22641 0.22007 0.18892 0.73899 0.53157 0.52183 0.46359 0.49393 0.34616 0.32996 0.17078 0.06525 0.04888 -0.00327 -0.04709 0.01797 0.01188 0.01525 0.01414 0.00487 0.27271 0.47654 0.04456 0.01570 0.00788 0.00754 0.00662 0.27290 0.48030 0.04233 -0.01133 0.01230 0.00501 0.00388 0.27217 0.47850 0.05627 -0.00344 0.00508 0.01255 0.00328 1.10437 0.88487 0.21187 0.21355 0.21071 0.73745 0.50564 0.50968 0.50327 0.49799 0.27699 0.29416 0.27435 0.07175 0.01528 -0.02160 -0.01594 0.01510 0.01057 0.01066 0.02071 0.00693 0.27235 0.47775 0.06133 0.00898 0.00443 0.01274 0.00407 0.27278 0.48041 0.04618 0.00020 0.01210 0.00463 0.00446 0.27235 0.47920 0.02543 -0.00141 0.00429 0.00542 0.01163 1.09539 0.89599 0.24142 0.31544 0.23027 0.83945 0.56846 0.68839 0.54955 0.75322 0.34457 0.60166 0.34307 -0.36834 -0.00714 -0.01106 -0.07148 0.00813 0.00825 0.00712 0.00652 0.00439 0.26264 0.53581 0.15794 -0.18847 0.00495 0.01140 0.00479 0.21987 0.42768 0.10351 0.13677 0.00327 0.02859 0.00464 1.13245 0.85402 0.09014 0.18178 0.19728 0.62370 0.24694 0.39676 0.43206 0.22791 0.09057 0.11567 0.14464 0.17753 0.17989 0.18943 0.10775 0.03244 0.01434 0.03150 0.02417 0.02872 1.10437 0.88491 0.19791 0.21638 0.21697 0.72164 0.48743 0.51885 0.50827 0.50334 0.22575 0.31075 0.37750 -0.62732 -0.12874 -0.02627 0.06827 0.01636 0.00670 0.00791 0.01132 0.01435 1.10435 0.88491 0.19829 0.20647 0.22853 0.72339 0.48780 0.49321 0.53422 0.48765 0.23011 0.33574 0.34542 -0.57465 -0.11699 -0.08308 0.01991 0.00974 0.00712 0.01404 0.01243 0.01384 1.10438 0.88489 0.21120 0.21326 0.20776 0.73359 0.50575 0.50603 0.50458 0.48717 0.27810 0.34620 0.25573 0.24729 0.03408 0.04273 -0.03007 0.01241 0.01084 0.01359 0.01071 0.01137 0.27468 0.47881 0.05934 -0.09342 0.00408 0.00599 0.01198 1.10438 0.88492 0.21068 0.21356 0.20821 0.73449 0.50483 0.50621 0.50371 0.48133 0.27218 0.33718 0.26632 0.40778 -0.00578 0.08895 -0.03749 0.01108 0.01057 0.01519 0.01043 0.01232 1.10437 0.88491 0.21076 0.21051 0.21158 0.73346 0.50699 0.50754 0.50298 0.48641 0.27097 0.27790 0.33709 0.47040 0.01157 -0.01400 0.03504 0.01584 0.00600 0.01156 0.00837 0.01771 0.27581 0.48021 0.10063 -0.04782 0.00416 0.00955 0.00889 1.10437 0.88491 0.21122 0.21010 0.21115 0.73454 0.50551 0.50756 0.50363 0.47389 0.28389 0.26253 0.32149 0.35993 0.00911 -0.01294 0.02890 0.01483 0.00496 0.01413 0.00844 0.01701 1.10434 0.88490 0.21727 0.21240 0.20640 0.73303 0.50999 0.50742 0.50626 0.46844 0.36888 0.29416 0.21759 -0.08984 0.08873 -0.05620 -0.05636 0.01641 0.00741 0.01289 0.01048 0.01075 0.27391 0.48133 0.06066 -0.03058 0.00451 0.01054 0.00636 0.27600 0.48441 0.08198 0.02753 0.00941 0.00703 0.00558 0.27438 0.48776 0.06207 0.00411 0.00925 0.00671 0.00553 0.27415 0.48223 0.05898 -0.00551 0.00451 0.01001 0.00688 1.10434 0.88491 0.21765 0.21161 0.20675 0.73311 0.51054 0.50632 0.50703 0.46824 0.36930 0.29826 0.21420 -0.04744 0.08690 -0.07148 -0.05927 0.01649 0.00694 0.01334 0.00791 0.01321 0.27397 0.48391 0.05382 -0.02226 0.00453 0.00540 0.01151 0.27423 0.47838 0.05311 -0.00074 0.00843 0.00855 0.00456 0.27457 0.48598 0.06125 -0.00143 0.00949 0.00718 0.00461 0.27383 0.48540 0.05798 -0.01129 0.00456 0.00575 0.01113 0.27417 0.48572 0.05218 -0.02923 0.01192 0.00509 0.00468 0.27658 0.48208 0.07871 0.00599 0.00753 0.00978 0.00500 0.27633 0.48259 0.07735 0.01531 0.00818 0.00918 0.00499 0.27415 0.48671 0.04607 -0.03339 0.01155 0.00560 0.00456 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 H C C C C H C H C H C H H H C H H H N H H B C C C H C C H C C H H H H C H H H H H H H H 0.224428 -0.458592 -0.214407 -0.491496 0.263335 0.164305 -0.336556 0.227476 0.260949 0.196715 -0.349311 0.168451 0.194608 0.175592 -0.338361 0.158353 0.179241 0.203092 -0.043265 0.210944 0.075673 -0.519716 0.383317 0.437548 -0.591576 0.258544 -0.741041 -0.807953 0.168586 -0.659161 -0.175333 0.193272 0.108065 0.150204 0.168752 -0.198876 0.189119 0.173477 0.158354 0.172635 0.195461 0.134324 0.126077 0.204748 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 9 11 15 19 22 23 24 25 27 28 30 31 36 C C C C C C C C N B C C C C C C C C -0.234165 -0.050102 -0.264020 0.263335 -0.139841 0.260949 0.189340 0.202324 -0.043265 -0.233100 0.641861 0.606134 -0.290239 -0.422085 -0.445357 -0.328171 0.154452 0.131949 0.00000 243.057 3.581 272.013 -15.913 -3.584 190.659 234.967 -1.397 245.433 -11.411 0.968 192.136 -62.2723 -9.1874 -0.0006 -0.0003 0.0003 5.8161 7.4580 57.6064 70.2895 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -62.2622 57.5783 70.2842 89.4414 108.3994 123.4403 156.7291 208.8401 217.6402 234.5398 244.0690 244.8267 283.1639 315.7268 334.7847 343.2928 356.9597 373.5012 384.2268 405.3024 492.4718 505.5022 516.8848 530.7217 573.0203 581.6716 597.2884 639.0420 659.2835 717.1732 726.2627 759.5247 766.4799 784.2668 796.6339 811.6591 815.3117 831.3561 861.6023 887.3174 899.5413 905.9286 919.0805 952.3351 968.7323 969.5761 979.1728 1012.0265 1016.3840 1017.5653 1020.2544 1070.0533 1071.8919 1078.8664 1091.5207 1101.7643 1121.0168 1125.0725 1126.6887 1139.3415 1146.7229 1160.0479 1182.3598 1188.1729 1197.7823 1203.9189 1205.7759 1251.0772 1255.5615 1263.9787 1289.1043 1298.3160 1311.9949 1316.2552 1325.5806 1333.2659 1337.8287 1353.4210 1358.6366 1376.8076 1384.8963 1391.4178 1395.6836 1398.7969 1446.4707 1455.8430 1477.9277 1482.8496 1484.8988 1486.5789 1489.4071 1497.1010 1498.0732 1502.1112 1503.3399 1504.8200 1518.0653 1525.9280 1533.7436 1636.0844 1669.9436 2995.4626 3001.6206 3003.0241 3004.2354 3013.1903 3018.4396 3031.2671 3037.8767 3038.8812 3040.4694 3049.2790 3050.1422 3053.2370 3077.9821 3090.7365 3092.7377 3097.6197 3122.0064 3134.7579 3150.9413 3179.4498 3188.3350 3204.6961 3208.4888 3216.8002 2.8067 3.4380 3.3612 2.7017 3.1283 3.0725 2.4784 3.8854 2.0888 1.3351 1.2161 1.8634 2.2107 1.8605 2.6386 2.8433 2.7984 2.7844 2.1526 2.0401 2.6063 2.2688 2.8024 3.2620 3.7558 3.2084 4.2663 2.1768 2.3330 1.6828 1.5698 2.1728 2.7408 2.0843 2.2807 2.4647 1.8191 2.6801 1.4083 1.6857 1.9105 1.8796 1.6364 2.1153 2.5298 2.2856 1.3987 1.3346 1.3488 1.6997 1.9438 1.8344 1.6636 2.2720 2.1700 1.7704 1.7090 1.5929 1.4432 1.6695 1.2599 1.0380 1.7198 1.1841 2.0420 1.7210 1.5984 2.4618 2.1331 1.3907 1.2217 1.7182 2.0030 3.0505 1.5683 1.2534 2.5553 1.4291 1.3300 1.3581 1.3408 1.3650 1.5053 1.4584 1.1570 1.1062 1.3582 1.2773 1.1175 1.1814 1.1366 1.0908 1.0535 1.0775 1.1038 1.1440 1.1405 1.8954 1.1073 5.9504 6.0446 1.0491 1.0636 1.0614 1.0449 1.0617 1.0703 1.0832 1.0962 1.0845 1.1000 1.0760 1.0967 1.0751 1.0889 1.0894 1.0874 1.0974 1.0903 1.1042 1.1015 1.0860 1.0902 1.0933 1.0145 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