Gaussian 16 GINC-IRENE3827 ZOUBRITL Me_bicyclo-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 Freq Opt=(MaxStep=10) Pop=(Regular,Orbitals=20) 216.9888999999999 0 1 AuxInfo=1/0/N:12,16,1,6,29,34,23,26,25,28,2,5,21,22,3,4,20,11/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:42nC3C3C3C3C3C3HHHHNCHHHCHHHBCCCHCCHCCHHHHCHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s11;s12;s12;s12;s11;s16;s16;s16;s3;s20;s20;s21;s21;s21;s22;s22;s22;s23s26;s23;s23;s25;s25;s25s28;s26;s26;s28;s28;s29;s29;s34;s34;/rC:-.6652,.9139,.7573;.7111,1.0707,.8656;1.3827,2.2093,.3986;.597,3.2733,-.1175;-.7912,3.1108,-.2311;-1.4082,1.9396,.1894;-1.1468,.007,1.1043;1.2951,.2594,1.2896;-1.405,3.9096,-.6271;-2.4847,1.8447,.0923;1.2113,4.4646,-.5131;2.1419,5.1156,.3945;2.5228,4.4108,1.132;2.9918,5.5316,-.155;1.6473,5.9334,.9402;.4517,5.4158,-1.2954;-.0484,4.916,-2.1266;-.3017,5.9591,-.7018;1.1421,6.1522,-1.7131;2.9411,2.0953,.2802;3.905,1.8415,1.492;3.7263,2.2144,-1.0778;4.8587,3.0593,1.5904;3.37,1.7603,2.4427;4.6149,.4876,1.2341;4.6787,3.4315,-.9569;3.0777,2.3944,-1.9437;4.4405,.8584,-1.314;5.5817,3.4371,.2872;5.6009,2.8826,2.3787;4.2644,3.9199,1.9228;3.8632,-.3059,1.3335;5.354,.3037,2.0235;5.2931,.3521,-.139;5.3006,3.5039,-1.8579;4.0599,4.3383,-.9424;3.6684,.1092,-1.5324;5.0637,.9223,-2.2147;6.0143,4.4367,.4015;6.4303,2.77,.1286;6.252,.8723,-.1296;5.5347,-.7024,-.3103; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=Me_bicyclo.log NProcShared=64 Mem=60GB Chk=Me_bicyclo-DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=20,19=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-DZ 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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 16 16 16 20 20 21 21 21 22 22 22 23 23 23 25 25 25 26 26 26 28 28 28 29 29 34 34 2 6 7 3 8 4 20 5 11 6 9 10 12 16 13 14 15 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 29 35 36 34 37 38 39 40 41 42 1.3895 1.388 1.0838 1.402 1.0858 1.4198 1.567 1.4023 1.3975 1.389 1.0824 1.0851 1.4538 1.447 1.0889 1.0941 1.1006 1.0912 1.1023 1.0924 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 12 11 11 11 13 13 14 11 11 11 17 17 18 3 3 21 20 20 20 23 23 24 20 20 20 26 26 27 21 21 21 29 29 30 21 21 21 32 32 33 22 22 22 29 29 35 22 22 22 34 34 37 23 23 23 26 26 39 25 25 25 28 28 41 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 25 25 25 25 25 25 26 26 26 26 26 26 28 28 28 28 28 28 29 29 29 29 29 29 34 34 34 34 34 34 6 7 7 3 8 8 4 20 20 5 11 11 6 9 9 5 10 10 12 16 16 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 29 35 36 35 36 36 34 37 38 37 38 38 26 39 40 39 40 40 28 41 42 41 42 42 118.5981 120.6403 120.7607 122.6977 118.6095 118.6364 117.6871 116.2628 125.2655 119.369 119.9002 120.7297 120.8553 120.364 118.7636 120.6166 120.2007 119.164 119.104 118.8574 112.2859 110.91 110.7268 110.7629 108.3338 107.6016 108.3955 110.5676 113.0518 108.5456 108.8292 107.8852 107.7978 124.3626 123.7823 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 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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 20 20 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 16 16 16 4 4 4 12 12 12 3 3 3 22 22 22 3 3 3 21 21 21 20 20 20 24 24 24 25 25 25 20 20 20 23 23 23 24 24 24 20 20 20 27 27 27 28 28 28 20 20 20 26 26 26 27 27 27 21 21 21 30 30 30 31 31 31 21 21 21 32 32 32 33 33 33 22 22 22 35 35 35 36 36 36 22 22 22 37 37 37 38 38 38 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 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 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 20 20 20 20 5 5 5 5 11 11 11 11 6 6 6 6 12 12 12 12 12 12 16 16 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 34 34 34 34 34 34 34 34 34 29 29 29 29 29 29 29 29 29 34 34 34 34 34 34 34 34 34 3 8 3 8 5 10 5 10 4 20 4 20 5 11 5 11 21 22 21 22 6 9 6 9 12 16 12 16 1 10 1 10 13 14 15 13 14 15 17 18 19 17 18 19 23 24 25 23 24 25 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 29 35 36 29 35 36 29 35 36 34 37 38 34 37 38 34 37 38 26 39 40 26 39 40 26 39 40 28 41 42 28 41 42 28 41 42 23 39 40 23 39 40 23 39 40 25 41 42 25 41 42 25 41 42 -1.425 -178.6535 178.2398 1.0114 -1.5668 -179.9803 178.7688 0.3553 4.4882 -165.9096 -178.2841 11.3181 -4.5987 175.7614 164.8446 -14.7954 -62.3035 117.3194 128.119 -52.2581 1.8359 -179.6872 -178.5272 -0.0504 -49.8817 166.7647 130.4833 -12.8703 1.3331 179.7629 -177.1677 1.2621 20.7415 141.0466 -98.6679 166.3422 -73.3528 46.9327 -48.2645 74.0326 -166.4202 166.0415 -71.6614 47.8858 -118.9088 -0.5325 117.5896 61.4289 179.8052 -62.0727 118.7841 0.4571 -117.6905 -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 Berny optimization. local minimum Step number 14 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00407 0.00563 0.00637 0.00711 0.00919 0.00928 0.01079 0.01485 0.01810 0.01977 0.02061 0.02118 0.02135 0.02149 0.02156 0.02228 0.02238 0.02243 0.02330 0.02580 0.03040 0.03469 0.03594 0.03740 0.04059 0.04130 0.04346 0.04469 0.04676 0.04713 0.04865 0.05082 0.05132 0.05234 0.05397 0.07194 0.07280 0.07281 0.07364 0.07558 0.07721 0.07869 0.08175 0.08536 0.08569 0.08627 0.08742 0.08813 0.08949 0.09519 0.10001 0.12278 0.12497 0.13424 0.15882 0.15965 0.15993 0.15997 0.16017 0.16025 0.16033 0.16057 0.16182 0.16311 0.16482 0.19096 0.21076 0.21419 0.21676 0.22032 0.22534 0.22785 0.24169 0.24431 0.25035 0.25526 0.25690 0.25751 0.26608 0.27582 0.27990 0.28313 0.28688 0.29161 0.30894 0.32141 0.33423 0.33610 0.33902 0.33923 0.33950 0.33992 0.34007 0.34016 0.34021 0.34135 0.34215 0.34218 0.34299 0.34361 0.34542 0.34698 0.34734 0.34962 0.35330 0.35446 0.35528 0.35738 0.35837 0.37025 0.38343 0.39167 0.42421 0.44794 0.45019 0.46591 0.46793 0.47512 0.49552 -4.27140489e-08 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 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 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 2.63029 2.62486 2.05045 2.65105 2.05454 2.68449 2.95007 2.64850 2.65775 2.63116 2.04794 2.05281 2.75031 2.73710 2.06012 2.06835 2.08414 2.06419 2.08568 2.06680 2.98834 2.98423 2.92501 2.07391 2.93604 2.92203 2.06775 2.94145 2.90185 2.07538 2.07845 2.07573 2.07593 2.91153 2.91011 2.07615 2.07342 2.90421 2.07721 2.07498 2.07207 2.06485 2.06458 2.07186 2.06960 2.10588 2.10770 2.14050 2.07145 2.07043 2.05539 2.02718 2.18805 2.08474 2.08670 2.11173 2.10861 2.10223 2.07215 2.10524 2.09805 2.07959 2.05184 2.05916 1.94682 1.93856 1.91880 1.94789 1.88578 1.88078 1.89011 1.92580 1.97846 1.89553 1.89762 1.88435 1.87936 2.15575 2.17911 1.93242 1.88402 1.97144 1.87243 1.87156 1.99469 1.87233 1.95757 1.96427 1.79230 1.88496 1.98901 1.87492 2.00402 1.91620 1.88604 1.90489 1.89939 1.84664 1.87472 1.91676 2.01695 1.85068 1.88679 1.91019 2.02356 1.91761 1.87529 1.90561 1.88693 1.84620 2.00484 1.88640 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2.75035 2.73711 2.06010 2.06835 2.08413 2.06419 2.08566 2.06680 2.98831 2.98429 2.92507 2.07391 2.93599 2.92206 2.06777 2.94137 2.90182 2.07538 2.07846 2.07573 2.07593 2.91154 2.91009 2.07615 2.07342 2.90423 2.07721 2.07499 2.07207 2.06484 2.06458 2.07185 2.06957 2.10588 2.10773 2.14057 2.07141 2.07040 2.05534 2.02706 2.18819 2.08473 2.08671 2.11172 2.10864 2.10223 2.07212 2.10524 2.09807 2.07957 2.05183 2.05920 1.94677 1.93858 1.91876 1.94787 1.88575 1.88081 1.89014 1.92580 1.97846 1.89551 1.89762 1.88433 1.87938 2.15572 2.17922 1.93236 1.88388 1.97149 1.87254 1.87147 1.99475 1.87234 1.95748 1.96423 1.79243 1.88492 1.98905 1.87493 2.00405 1.91616 1.88599 1.90495 1.89938 1.84665 1.87469 1.91680 2.01696 1.85068 1.88677 1.91017 2.02356 1.91759 1.87531 1.90567 1.88689 1.84619 2.00484 1.88639 1.90940 1.89984 1.90695 1.85005 1.98931 1.90073 1.90573 1.89972 1.92283 1.83938 1.98907 1.92144 1.89767 1.90816 1.90084 1.84063 -0.02831 -3.12617 3.11112 0.01326 -0.02186 -3.13668 3.12190 0.00708 0.07086 -2.91014 -3.11444 0.18774 -0.06394 3.08464 2.90069 -0.23391 -0.59051 2.34268 2.72549 -0.62450 0.01719 3.13752 -3.13150 -0.01117 -0.96372 2.90613 2.18498 -0.22836 0.02698 -3.14110 -3.09370 0.02140 0.60449 2.69071 -1.49479 3.06210 -1.13486 0.96281 -0.85762 1.27537 -2.91982 2.97113 -1.17906 0.90893 -2.28487 -0.21886 1.84084 1.03924 3.10525 -1.11824 2.37841 0.24876 -1.76200 -0.94867 -3.07832 1.19411 -0.99053 3.13895 1.13275 -3.11948 1.00999 -0.99621 1.09100 -1.06271 -3.06890 -1.27030 3.00775 0.83686 2.92497 0.91984 -1.25104 0.85277 -1.15237 2.95993 0.77398 2.94450 -1.33811 2.94824 -1.16442 0.83615 -1.25323 0.91730 2.91787 -1.03540 1.08930 3.09619 1.08599 -3.07249 -1.06560 -3.10982 -0.98512 1.02177 0.82627 2.95097 -1.33216 2.98595 -1.17253 0.82752 -1.28971 0.83499 2.83505 -0.71180 1.43930 -2.83554 1.38881 -2.74327 -0.73493 -2.88613 -0.73503 1.27332 -0.70269 -2.82795 1.44646 -2.87936 1.27857 -0.73020 1.40317 -0.72208 -2.73085 0.83183 -1.32647 2.95382 -1.28555 2.83933 0.83644 2.98474 0.82643 -1.17646 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.001341 0.000352 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.114338e-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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 16 16 16 20 20 21 21 21 22 22 22 23 23 23 25 25 25 26 26 26 28 28 28 29 29 34 34 2 6 7 3 8 4 20 5 11 6 9 10 12 16 13 14 15 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 29 35 36 34 37 38 39 40 41 42 1.3919 1.389 1.0851 1.4029 1.0872 1.4206 1.5611 1.4015 1.4064 1.3923 1.0837 1.0863 1.4554 1.4484 1.0902 1.0945 1.1029 1.0923 1.1037 1.0937 1.5814 1.5792 1.5478 1.0975 1.5537 1.5463 1.0942 1.5566 1.5356 1.0982 1.0999 1.0984 1.0985 1.5407 1.54 1.0987 1.0972 1.5368 1.0992 1.098 1.0965 1.0927 1.0925 1.0964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 12 11 11 11 13 13 14 11 11 11 17 17 18 3 3 21 20 20 20 23 23 24 20 20 20 26 26 27 21 21 21 29 29 30 21 21 21 32 32 33 22 22 22 29 29 35 22 22 22 34 34 37 23 23 23 26 26 39 25 25 25 28 28 41 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 25 25 25 25 25 25 26 26 26 26 26 26 28 28 28 28 28 28 29 29 29 29 29 29 34 34 34 34 34 34 6 7 7 3 8 8 4 20 20 5 11 11 6 9 9 5 10 10 12 16 16 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 29 35 36 35 36 36 34 37 38 37 38 38 26 39 40 39 40 40 28 41 42 41 42 42 118.5794 120.6579 120.7625 122.6417 118.6851 118.6271 117.7654 116.1488 125.3662 119.4467 119.5588 120.9933 120.8145 120.449 118.7256 120.6215 120.2094 119.1517 117.562 117.981 111.5446 111.0711 109.9392 111.6056 108.0474 107.7606 108.2952 110.3403 113.3575 108.6058 108.7254 107.965 107.6794 123.5155 124.8537 110.7194 107.9462 112.9551 107.2824 107.2328 114.2871 107.2768 112.1606 112.5445 102.691 108.0002 113.962 107.425 114.8221 109.7903 108.0621 109.1421 108.8269 105.8049 107.4133 109.8222 115.563 106.0364 108.1048 109.4457 115.9414 109.8711 107.4463 109.1836 108.113 105.7797 114.8687 108.0826 109.3966 108.8538 109.2617 106.0015 113.9837 108.9033 109.1882 108.8459 110.1683 105.3888 113.9654 110.0915 108.7286 109.3298 108.91 105.4592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 20 20 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 16 16 16 4 4 4 12 12 12 3 3 3 22 22 22 3 3 3 21 21 21 20 20 20 24 24 24 25 25 25 20 20 20 23 23 23 24 24 24 20 20 20 27 27 27 28 28 28 20 20 20 26 26 26 27 27 27 21 21 21 30 30 30 31 31 31 21 21 21 32 32 32 33 33 33 22 22 22 35 35 35 36 36 36 22 22 22 37 37 37 38 38 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 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 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 20 20 20 20 5 5 5 5 11 11 11 11 6 6 6 6 12 12 12 12 12 12 16 16 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 34 34 34 34 34 34 34 34 34 29 29 29 29 29 29 29 29 29 34 34 34 34 34 34 34 34 3 8 3 8 5 10 5 10 4 20 4 20 5 11 5 11 21 22 21 22 6 9 6 9 12 16 12 16 1 10 1 10 13 14 15 13 14 15 17 18 19 17 18 19 23 24 25 23 24 25 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 29 35 36 29 35 36 29 35 36 34 37 38 34 37 38 34 37 38 26 39 40 26 39 40 26 39 40 28 41 42 28 41 42 28 41 42 23 39 40 23 39 40 23 39 40 25 41 42 25 41 42 25 41 -1.6231 -179.1187 178.254 0.7585 -1.2528 -179.7187 178.8702 0.4043 4.0616 -166.7484 -178.4414 10.7486 -3.6638 176.7327 166.2107 -13.3927 -33.842 134.2058 156.1378 -35.8145 0.9832 179.7682 -179.4192 -0.6342 -55.2162 166.507 125.1867 -13.0901 1.548 -179.97 -177.2576 1.2244 34.6151 154.1495 -85.6626 175.426 -65.0397 55.1482 -49.1285 73.0826 -167.2854 170.2411 -67.5478 52.0842 -130.9363 -12.5532 105.4524 59.5323 177.9155 -64.079 136.2968 14.2676 -100.9361 -54.3412 -176.3704 68.426 -56.7425 179.863 64.9141 -178.7267 57.8788 -57.07 62.5157 -60.8788 -175.8276 -72.7836 172.331 47.9497 167.5848 52.6994 -71.6819 48.8521 -66.0333 169.5854 44.3363 168.6949 -76.6797 168.921 -66.7204 47.905 -71.806 52.5526 167.1779 -59.3279 62.4099 177.3959 62.2193 -176.0429 -61.0569 -178.1821 -56.4443 58.5416 47.3349 169.074 -76.3332 171.0747 -67.1863 47.4066 -73.9046 47.8344 162.4273 -40.7856 82.4646 -162.4666 79.5724 -157.1774 -42.1086 -165.3625 -42.1124 72.9564 -40.2557 -162.0265 82.8809 -164.9686 73.2607 -41.832 80.4023 -41.3685 -156.4612 47.6645 -75.9986 169.2452 -73.6534 162.6834 47.9272 171.0128 47.3496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 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 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 5 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 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. 42 42 42 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 0 216.9888999999999 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3PY 3PZ 11 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 12 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 13 H 1S 2S 3PX 3PY 3PZ 14 H 1S 2S 3PX 3PY 3PZ 15 H 1S 2S 3PX 3PY 3PZ 16 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 17 H 1S 2S 3PX 3PY 3PZ 18 H 1S 2S 3PX 3PY 3PZ 19 H 1S 2S 3PX 3PY 3PZ 20 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 21 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 22 C 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 H 1S 2S 3PX 3PY 3PZ 25 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 26 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 27 H 1S 2S 3PX 3PY 3PZ 28 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 29 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 30 H 1S 2S 3PX 3PY 3PZ 31 H 1S 2S 3PX 3PY 3PZ 32 H 1S 2S 3PX 3PY 3PZ 33 H 1S 2S 3PX 3PY 3PZ 34 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 35 H 1S 2S 3PX 3PY 3PZ 36 H 1S 2S 3PX 3PY 3PZ 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 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 H 1S|2S|3PX|3PY|3PZ|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 H 1S|2S|3PX|3PY|3PZ|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22 C 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 H 1S|2S|3PX|3PY|3PZ|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|27 H 1S|2S|3PX|3PY|3PZ|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|29 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|35 H 1S|2S|3PX|3PY|3PZ|36 H 1S|2S|3PX|3PY|3PZ|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 1.99652 0.67376 0.74910 0.69422 0.62978 0.48607 0.18938 0.29867 0.37871 0.00383 0.00712 0.00462 0.00907 0.00972 1.99662 0.68104 0.75057 0.69308 0.59821 0.52594 0.23104 0.30017 0.36760 0.00365 0.00824 0.00507 0.00891 0.01126 1.99724 0.66547 0.78294 0.67597 0.62186 0.54754 0.12030 0.24142 0.31306 0.00456 0.00643 0.00501 0.00666 0.00764 1.99656 0.68581 0.76224 0.67076 0.59047 0.40454 0.14181 0.17054 0.29910 0.00653 0.01155 0.00847 0.01824 0.01443 1.99650 0.67282 0.73573 0.70735 0.63574 0.48272 0.20578 0.27540 0.40781 0.00342 0.00616 0.00463 0.00874 0.00991 1.99655 0.68120 0.74282 0.69775 0.61112 0.50712 0.27665 0.24805 0.34303 0.00672 0.00452 0.00591 0.01104 0.00792 0.53268 0.33281 0.00266 0.00577 0.00370 0.53301 0.34109 0.00414 0.00430 0.00379 0.53191 0.33723 0.00405 0.00458 0.00397 0.53354 0.32615 0.00737 0.00223 0.00236 1.99712 0.74945 0.88561 0.79365 0.84609 0.82959 0.48742 0.37789 0.45656 0.00582 0.00749 0.01050 0.00629 0.00923 1.99642 0.65903 0.69742 0.69010 0.69600 0.56139 0.29156 0.28558 0.28642 0.00334 0.01153 0.01403 0.00454 0.01307 0.52957 0.32852 0.00356 0.00327 0.00458 0.52969 0.32369 0.00424 0.00316 0.00339 0.52787 0.34512 0.00339 0.00414 0.00318 1.99635 0.65687 0.70006 0.70694 0.68566 0.55651 0.29286 0.30775 0.27078 0.00643 0.01120 0.01193 0.00292 0.01379 0.52849 0.31763 0.00293 0.00382 0.00419 0.52740 0.35102 0.00463 0.00344 0.00271 0.52961 0.32481 0.00341 0.00414 0.00329 1.99746 0.56802 0.64788 0.19522 0.57700 0.32758 0.10176 0.10007 0.13575 0.01150 0.01720 0.00671 0.00942 0.00850 1.99739 0.64083 0.70338 0.66858 0.72022 0.58637 0.30405 0.25289 0.29708 0.00659 0.00773 0.00590 0.00556 0.00788 1.99737 0.64203 0.69662 0.66016 0.73719 0.57492 0.27837 0.24385 0.31834 0.00517 0.00783 0.00621 0.00659 0.00782 1.99691 0.64854 0.68611 0.69560 0.69298 0.58353 0.29334 0.30271 0.29445 0.00519 0.01148 0.00721 0.00522 0.00958 0.53197 0.36658 0.00381 0.00235 0.00577 1.99692 0.64866 0.69870 0.68349 0.68955 0.58502 0.32683 0.29150 0.27450 0.00854 0.00829 0.00653 0.00377 0.01112 1.99686 0.64867 0.68712 0.69624 0.69283 0.57922 0.28182 0.30854 0.29304 0.00769 0.01209 0.00322 0.00741 0.00779 0.52880 0.35407 0.00449 0.00312 0.00475 1.99692 0.64769 0.69682 0.68261 0.69299 0.59125 0.32249 0.26591 0.31323 0.00782 0.00848 0.00653 0.00659 0.00911 1.99685 0.64806 0.69453 0.70802 0.68559 0.57337 0.29174 0.33185 0.25301 0.00874 0.00894 0.00563 0.00199 0.01210 0.53024 0.35215 0.00387 0.00281 0.00446 0.53098 0.35327 0.00304 0.00506 0.00302 0.53072 0.34940 0.00481 0.00416 0.00224 0.52968 0.35280 0.00447 0.00277 0.00393 1.99686 0.64824 0.70120 0.70358 0.68322 0.57163 0.30771 0.31652 0.25113 0.00953 0.00631 0.00710 0.00972 0.00463 0.53034 0.35742 0.00375 0.00229 0.00514 0.53126 0.35897 0.00287 0.00617 0.00236 0.52976 0.34362 0.00542 0.00321 0.00250 0.52960 0.35001 0.00336 0.00222 0.00561 0.53146 0.34825 0.00358 0.00511 0.00247 0.53255 0.34550 0.00423 0.00494 0.00245 0.53235 0.34451 0.00633 0.00309 0.00220 0.53109 0.34551 0.00230 0.00618 0.00269 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 C C C C C C H H H H N C H H H C H 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 -0.130569 -0.181395 0.003895 0.218953 -0.152712 -0.140400 0.122378 0.113664 0.118273 0.128357 -0.462714 -0.210420 0.130492 0.135826 0.116302 -0.220061 0.142932 0.110801 0.134745 0.295928 -0.204449 -0.182484 -0.232839 0.089506 -0.233413 -0.222552 0.104757 -0.248434 -0.220415 0.106461 0.104623 0.108673 0.106359 -0.217388 0.101062 0.098368 0.115490 0.109202 0.109123 0.110333 0.111517 0.112224 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 62 63 64 65 66 67 68 69 70 71 O O O O O V V V V V -0.355826 -0.338657 -0.330786 -0.314449 -0.267060 0.031682 0.080344 0.115209 0.152848 0.172508 1.313745 1.331261 1.272977 1.219608 1.507426 1.162068 1.382030 1.260970 0.909346 0.869856 6.987240374879D+02 -0.6587 1.3958 -0.4292 1.6020 -108.9054 -95.8012 -110.8221 0.0899 1.2149 -4.4030 -3.7291 9.3750 -5.6459 0.0899 1.2149 -4.4030 -848.3377 -753.0274 -45.4316 -266.4407 -280.2989 -11.6805 -280.8226 -283.0323 -33.0819 5.6945 -7930.2195 -5500.5443 -906.3542 -1959.6840 -185.9830 -1812.5605 5.7190 -188.9290 76.8307 -2303.0226 -1474.9786 -1138.6028 39.5881 -44.1194 -646.3124 0 -703.5858118 6.237E-9 7.763E-6 -2.7725206,6.9701166,-4.1975959,0.0668637,0.9032508,-3.2734934 C01 [X(C16H24B1N1)] -0.2591351 0.5491536 -0.1688592 0.000003122 -0.000008913 0.000009221 -0.000014331 0.000009234 -0.000005189 0.000031418 0.000004114 0.000017459 0.000001365 0.000023851 -0.000006127 0.000002198 -0.000006793 -0.000001107 -0.000003867 -0.000000970 0.000000642 0.000005113 0.000001168 0.000003178 0.000003788 -0.000001517 0.000003670 -0.000000320 -0.000003247 0.000003482 0.000000267 0.000001415 0.000001535 -0.000022048 -0.000031373 -0.000000871 0.000000741 0.000012647 0.000005854 0.000005047 0.000004363 -0.000005162 -0.000002270 -0.000004644 -0.000002549 -0.000000285 -0.000006736 -0.000003960 0.000003554 0.000011805 -0.000002318 0.000000477 -0.000002925 -0.000002751 -0.000000757 -0.000006014 -0.000003295 -0.000002372 -0.000004995 -0.000001168 -0.000014500 0.000003078 -0.000007043 -0.000015031 -0.000012430 -0.000004563 0.000014785 -0.000026787 0.000004673 0.000009541 0.000014794 -0.000009706 0.000004325 0.000003524 -0.000000055 0.000002210 0.000005154 0.000006771 0.000000274 0.000001600 0.000006604 -0.000005536 0.000000470 -0.000007688 -0.000003067 0.000016314 0.000000167 0.000004195 0.000000715 0.000003298 -0.000003463 0.000001388 0.000000958 -0.000004739 0.000005313 -0.000002273 0.000000724 0.000000911 0.000002085 0.000000942 -0.000000329 0.000000722 0.000005884 -0.000008319 -0.000001224 -0.000005021 0.000002355 -0.000002672 0.000003052 -0.000000218 0.000000143 -0.000000569 -0.000001644 0.000000353 0.000000649 -0.000005160 -0.000001034 -0.000000725 0.000000811 -0.000004476 -0.000001409 0.000006854 -0.000000388 -0.000002653 -0.000000147 0.000001877 -0.000000710 0.000001283 0.000002928 216.9888999999999 AuxInfo=1/0/N:12,16,1,6,29,34,23,26,25,28,2,5,21,22,3,4,20,11/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:42nC3C3C3C3C3C3HHHHNCHHHCHHHBCCCHCCHCCHHHHCHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s11;s12;s12;s12;s11;s16;s16;s16;s3;s20;s20;s21;s21;s21;s22;s22;s22;s23s26;s23;s23;s25;s25;s25s28;s26;s26;s28;s28;s29;s29;s34;s34;/rC:-.5061,.976,1.1126;.8579,1.2466,1.1732;1.4423,2.3399,.5166;.5802,3.2425,-.1618;-.7939,2.9723,-.2178;-1.3245,1.8429,.3999;-.92,.105,1.61;1.5022,.5613,1.7184;-1.4668,3.6517,-.7278;-2.3935,1.6595,.339;1.1185,4.3885,-.774;1.9125,5.2843,.0539;2.48,4.7282,.8003;2.6224,5.8374,-.5691;1.2789,6.0129,.587;.2795,5.1226,-1.6987;-.1744,4.4417,-2.4222;-.5214,5.6967,-1.2016;.9042,5.832,-2.249;3,2.3283,.4136;3.9444,1.7265,1.5302;3.8204,2.6544,-.8957;5.0428,2.7721,1.8401;3.4176,1.5199,2.4706;4.4847,.3711,.9965;5.0315,3.5727,-.6116;3.2078,3.1315,-1.6667;4.2081,1.2401,-1.4175;5.8738,3.2131,.6264;5.7164,2.3849,2.6163;4.5578,3.6566,2.2785;3.6556,-.3488,1.0286;5.2518,-.019,1.6793;5.0414,.3965,-.4398;5.6852,3.6125,-1.4938;4.6475,4.5919,-.4786;3.2816,.6979,-1.654;4.7522,1.3379,-2.3663;6.4794,4.0829,.9077;6.5919,2.4278,.3784;6.0719,.7595,-.4366;5.0952,-.6323,-.8148; Gaussian 16 GINC-IRENE3827 ZOUBRITL Me_bicyclo-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 0 216.9888999999999 AuxInfo=1/0/N:12,16,1,6,29,34,23,26,25,28,2,5,21,22,3,4,20,11/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:42nC3C3C3C3C3C3HHHHNCHHHCHHHBCCCHCCHCCHHHHCHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s11;s12;s12;s12;s11;s16;s16;s16;s3;s20;s20;s21;s21;s21;s22;s22;s22;s23s26;s23;s23;s25;s25;s25s28;s26;s26;s28;s28;s29;s29;s34;s34;/rC:-.5061,.976,1.1126;.8579,1.2466,1.1732;1.4423,2.3399,.5166;.5802,3.2425,-.1618;-.7939,2.9723,-.2178;-1.3245,1.8429,.3999;-.92,.105,1.61;1.5022,.5613,1.7184;-1.4668,3.6517,-.7278;-2.3935,1.6595,.339;1.1185,4.3885,-.774;1.9125,5.2843,.0539;2.48,4.7282,.8003;2.6224,5.8374,-.5691;1.2789,6.0129,.587;.2795,5.1226,-1.6987;-.1744,4.4417,-2.4222;-.5214,5.6967,-1.2016;.9042,5.832,-2.249;3,2.3283,.4136;3.9444,1.7265,1.5302;3.8204,2.6544,-.8957;5.0428,2.7721,1.8401;3.4176,1.5199,2.4706;4.4847,.3711,.9965;5.0315,3.5727,-.6116;3.2078,3.1315,-1.6667;4.2081,1.2401,-1.4175;5.8738,3.2131,.6264;5.7164,2.3849,2.6163;4.5578,3.6566,2.2785;3.6556,-.3488,1.0286;5.2518,-.019,1.6793;5.0414,.3965,-.4398;5.6852,3.6125,-1.4938;4.6475,4.5919,-.4786;3.2816,.6979,-1.654;4.7522,1.3379,-2.3663;6.4794,4.0829,.9077;6.5919,2.4278,.3784;6.0719,.7595,-.4366;5.0952,-.6323,-.8148; Me_bicyclo-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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 16 16 16 20 20 21 21 21 22 22 22 23 23 23 25 25 25 26 26 26 28 28 28 29 29 34 34 2 6 7 3 8 4 20 5 11 6 9 10 12 16 13 14 15 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 29 35 36 34 37 38 39 40 41 42 1.3919 1.389 1.0851 1.4029 1.0872 1.4206 1.5611 1.4015 1.4064 1.3923 1.0837 1.0863 1.4554 1.4484 1.0902 1.0945 1.1029 1.0923 1.1037 1.0937 1.5814 1.5792 1.5478 1.0975 1.5537 1.5463 1.0942 1.5566 1.5356 1.0982 1.0999 1.0984 1.0985 1.5407 1.54 1.0987 1.0972 1.5368 1.0992 1.098 1.0965 1.0927 1.0925 1.0964 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 12 11 11 11 13 13 14 11 11 11 17 17 18 3 3 21 20 20 20 23 23 24 20 20 20 26 26 27 21 21 21 29 29 30 21 21 21 32 32 33 22 22 22 29 29 35 22 22 22 34 34 37 23 23 23 26 26 39 25 25 25 28 28 41 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 25 25 25 25 25 25 26 26 26 26 26 26 28 28 28 28 28 28 29 29 29 29 29 29 34 34 34 34 34 34 6 7 7 3 8 8 4 20 20 5 11 11 6 9 9 5 10 10 12 16 16 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 29 35 36 35 36 36 34 37 38 37 38 38 26 39 40 39 40 40 28 41 42 41 42 42 118.5794 120.6579 120.7625 122.6417 118.6851 118.6271 117.7654 116.1488 125.3662 119.4467 119.5588 120.9933 120.8145 120.449 118.7256 120.6215 120.2094 119.1517 117.562 117.981 111.5446 111.0711 109.9392 111.6056 108.0474 107.7606 108.2952 110.3403 113.3575 108.6058 108.7254 107.965 107.6794 123.5155 124.8537 110.7194 107.9462 112.9551 107.2824 107.2328 114.2871 107.2768 112.1606 112.5445 102.691 108.0002 113.962 107.425 114.8221 109.7903 108.0621 109.1421 108.8269 105.8049 107.4133 109.8222 115.563 106.0364 108.1048 109.4457 115.9414 109.8711 107.4463 109.1836 108.113 105.7797 114.8687 108.0826 109.3966 108.8538 109.2617 106.0015 113.9837 108.9033 109.1882 108.8459 110.1683 105.3888 113.9654 110.0915 108.7286 109.3298 108.91 105.4592 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 20 20 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 16 16 16 4 4 4 12 12 12 3 3 3 22 22 22 3 3 3 21 21 21 20 20 20 24 24 24 25 25 25 20 20 20 23 23 23 24 24 24 20 20 20 27 27 27 28 28 28 20 20 20 26 26 26 27 27 27 21 21 21 30 30 30 31 31 31 21 21 21 32 32 32 33 33 33 22 22 22 35 35 35 36 36 36 22 22 22 37 37 37 38 38 38 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 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 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 20 20 20 20 5 5 5 5 11 11 11 11 6 6 6 6 12 12 12 12 12 12 16 16 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 34 34 34 34 34 34 34 34 34 29 29 29 29 29 29 29 29 29 34 34 34 34 34 34 34 34 34 3 8 3 8 5 10 5 10 4 20 4 20 5 11 5 11 21 22 21 22 6 9 6 9 12 16 12 16 1 10 1 10 13 14 15 13 14 15 17 18 19 17 18 19 23 24 25 23 24 25 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 29 35 36 29 35 36 29 35 36 34 37 38 34 37 38 34 37 38 26 39 40 26 39 40 26 39 40 28 41 42 28 41 42 28 41 42 23 39 40 23 39 40 23 39 40 25 41 42 25 41 42 25 41 42 -1.6231 -179.1187 178.254 0.7585 -1.2528 -179.7187 178.8702 0.4043 4.0616 -166.7484 -178.4414 10.7486 -3.6638 176.7327 166.2107 -13.3927 -33.842 134.2058 156.1378 -35.8145 0.9832 179.7682 -179.4192 -0.6342 -55.2162 166.507 125.1867 -13.0901 1.548 -179.97 -177.2576 1.2244 34.6151 154.1495 -85.6626 175.426 -65.0397 55.1482 -49.1285 73.0826 -167.2854 170.2411 -67.5478 52.0842 -130.9363 -12.5532 105.4524 59.5323 177.9155 -64.079 136.2968 14.2676 -100.9361 -54.3412 -176.3704 68.426 -56.7425 179.863 64.9141 -178.7267 57.8788 -57.07 62.5157 -60.8788 -175.8276 -72.7836 172.331 47.9497 167.5848 52.6994 -71.6819 48.8521 -66.0333 169.5854 44.3363 168.6949 -76.6797 168.921 -66.7204 47.905 -71.806 52.5526 167.1779 -59.3279 62.4099 177.3959 62.2193 -176.0429 -61.0569 -178.1821 -56.4443 58.5416 47.3349 169.074 -76.3332 171.0747 -67.1863 47.4066 -73.9046 47.8344 162.4273 -40.7856 82.4646 -162.4666 79.5724 -157.1774 -42.1086 -165.3625 -42.1124 72.9564 -40.2557 -162.0265 82.8809 -164.9686 73.2607 -41.832 80.4023 -41.3685 -156.4612 47.6645 -75.9986 169.2452 -73.6534 162.6834 47.9272 171.0128 47.3496 -67.4066 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00061 0.00175 0.00251 0.00474 0.00528 0.00604 0.00662 0.00765 0.00937 0.01367 0.01616 0.01747 0.01809 0.02021 0.02072 0.02124 0.02160 0.02506 0.02640 0.02721 0.02855 0.02914 0.03037 0.03192 0.03490 0.03569 0.03752 0.03879 0.03898 0.03941 0.04160 0.04237 0.04629 0.04740 0.04876 0.05118 0.06111 0.06134 0.06186 0.06354 0.06435 0.06445 0.06821 0.07262 0.07351 0.07595 0.07684 0.07771 0.08134 0.08795 0.09308 0.09339 0.10323 0.10796 0.11238 0.11967 0.12418 0.12794 0.12948 0.13339 0.13554 0.14348 0.16657 0.16681 0.17209 0.17351 0.17860 0.18826 0.19247 0.19451 0.19778 0.19859 0.20461 0.20936 0.22399 0.22582 0.23091 0.24475 0.24789 0.26257 0.26387 0.26503 0.26813 0.27308 0.27935 0.28727 0.30280 0.31636 0.31793 0.32634 0.32822 0.32908 0.32988 0.33177 0.33440 0.33469 0.33520 0.33555 0.33725 0.33960 0.34076 0.34313 0.34463 0.34525 0.34825 0.34970 0.36017 0.36286 0.36399 0.36731 0.36986 0.37079 0.39014 0.39763 0.40790 0.46583 0.48032 0.49751 0.52610 0.55332 Angle between quadratic step and forces= 77.67 degrees. 1 2 0.00067688 0.00000032 0.00000026 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 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 2.63029 2.62486 2.05045 2.65105 2.05454 2.68449 2.95007 2.64850 2.65775 2.63116 2.04794 2.05281 2.75031 2.73710 2.06012 2.06835 2.08414 2.06419 2.08568 2.06680 2.98834 2.98423 2.92501 2.07391 2.93604 2.92203 2.06775 2.94145 2.90185 2.07538 2.07845 2.07573 2.07593 2.91153 2.91011 2.07615 2.07342 2.90421 2.07721 2.07498 2.07207 2.06485 2.06458 2.07186 2.06960 2.10588 2.10770 2.14050 2.07145 2.07043 2.05539 2.02718 2.18805 2.08474 2.08670 2.11173 2.10861 2.10223 2.07215 2.10524 2.09805 2.07959 2.05184 2.05916 1.94682 1.93856 1.91880 1.94789 1.88578 1.88078 1.89011 1.92580 1.97846 1.89553 1.89762 1.88435 1.87936 2.15575 2.17911 1.93242 1.88402 1.97144 1.87243 1.87156 1.99469 1.87233 1.95757 1.96427 1.79230 1.88496 1.98901 1.87492 2.00402 1.91620 1.88604 1.90489 1.89939 1.84664 1.87472 1.91676 2.01695 1.85068 1.88679 1.91019 2.02356 1.91761 1.87529 1.90561 1.88693 1.84620 2.00484 1.88640 1.90933 1.89986 1.90698 1.85008 1.98939 1.90072 1.90569 1.89972 1.92280 1.83938 1.98907 1.92146 1.89767 1.90816 1.90084 1.84061 -0.02833 -3.12621 3.11112 0.01324 -0.02186 -3.13668 3.12187 0.00706 0.07089 -2.91031 -3.11439 0.18760 -0.06395 3.08457 2.90092 -0.23375 -0.59065 2.34233 2.72512 -0.62508 0.01716 3.13755 -3.13146 -0.01107 -0.96370 2.90610 2.18492 -0.22847 0.02702 -3.14107 -3.09373 0.02137 0.60415 2.69042 -1.49510 3.06176 -1.13516 0.96252 -0.85745 1.27553 -2.91968 2.97127 -1.17893 0.90904 -2.28527 -0.21909 1.84049 1.03903 3.10521 -1.11839 2.37883 0.24902 -1.76167 -0.94843 -3.07824 1.19426 -0.99034 3.13920 1.13296 -3.11937 1.01018 -0.99606 1.09110 -1.06254 -3.06877 -1.27031 3.00774 0.83688 2.92491 0.91978 -1.25108 0.85263 -1.15250 2.95982 0.77381 2.94428 -1.33831 2.94823 -1.16449 0.83610 -1.25325 0.91722 2.91781 -1.03547 1.08926 3.09614 1.08593 -3.07253 -1.06564 -3.10986 -0.98514 1.02174 0.82615 2.95090 -1.33227 2.98582 -1.17262 0.82740 -1.28988 0.83487 2.83489 -0.71184 1.43928 -2.83558 1.38880 -2.74326 -0.73493 -2.88612 -0.73500 1.27333 -0.70259 -2.82790 1.44654 -2.87924 1.27864 -0.73011 1.40328 -0.72202 -2.73076 0.83190 -1.32643 2.95389 -1.28549 2.83936 0.83649 2.98474 0.82641 -1.17647 -0.00001 0.00000 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0.00001 -0.00002 0.00011 0.00010 0.00009 0.00006 0.00005 0.00004 0.00002 0.00001 0.00000 0.00019 0.00014 0.00018 0.00021 0.00017 0.00020 0.00025 0.00020 0.00024 0.00010 0.00008 0.00010 0.00004 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00007 -0.00004 -0.00006 -0.00007 -0.00004 -0.00006 -0.00006 -0.00003 -0.00005 -0.00008 -0.00006 -0.00008 -0.00007 -0.00005 -0.00007 -0.00002 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00009 -0.00002 0.00002 0.00002 -0.00000 -0.00000 0.00007 0.00003 -0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00009 -0.00001 -0.00006 0.00005 0.00003 -0.00010 -0.00003 -0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00002 0.00004 0.00003 -0.00001 -0.00002 -0.00002 -0.00005 0.00005 -0.00000 -0.00007 0.00007 0.00002 -0.00000 -0.00002 -0.00002 0.00003 -0.00002 -0.00025 -0.00005 -0.00009 0.00005 -0.00011 0.00004 -0.00007 0.00005 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-0.00014 -0.00022 -0.00018 -0.00018 -0.00026 -0.00022 -0.00010 -0.00008 -0.00014 0.00005 0.00007 0.00001 0.00007 0.00008 0.00003 0.00017 0.00022 0.00019 -0.00005 -0.00000 -0.00003 -0.00004 0.00001 -0.00002 0.00011 0.00010 0.00009 0.00006 0.00005 0.00004 0.00002 0.00001 0.00000 0.00019 0.00014 0.00018 0.00021 0.00017 0.00020 0.00025 0.00020 0.00024 0.00010 0.00008 0.00010 0.00004 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00007 -0.00004 -0.00006 -0.00007 -0.00004 -0.00006 -0.00006 -0.00003 -0.00005 -0.00008 -0.00006 -0.00008 -0.00007 -0.00005 -0.00007 -0.00002 0.00000 -0.00001 2.63030 2.62486 2.05044 2.65104 2.05456 2.68449 2.94998 2.64847 2.65777 2.63118 2.04794 2.05281 2.75038 2.73713 2.06012 2.06833 2.08413 2.06420 2.08567 2.06679 2.98831 2.98425 2.92510 2.07390 2.93598 2.92208 2.06778 2.94136 2.90182 2.07538 2.07847 2.07574 2.07593 2.91154 2.91010 2.07615 2.07341 2.90423 2.07721 2.07499 2.07207 2.06484 2.06458 2.07185 2.06958 2.10585 2.10774 2.14054 2.07143 2.07041 2.05537 2.02713 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1.84137 1.03951 3.10540 -1.11800 2.37792 0.24836 -1.76249 -0.94888 -3.07845 1.19390 -0.99068 3.13878 1.13259 -3.11951 1.00996 -0.99624 1.09092 -1.06280 -3.06899 -1.27041 3.00766 0.83674 2.92496 0.91985 -1.25107 0.85270 -1.15242 2.95985 0.77398 2.94450 -1.33813 2.94817 -1.16449 0.83607 -1.25329 0.91723 2.91779 -1.03536 1.08936 3.09623 1.08599 -3.07248 -1.06561 -3.10984 -0.98513 1.02175 0.82634 2.95104 -1.33208 2.98603 -1.17246 0.82760 -1.28963 0.83507 2.83513 -0.71175 1.43936 -2.83548 1.38884 -2.74324 -0.73490 -2.88612 -0.73501 1.27333 -0.70266 -2.82793 1.44649 -2.87932 1.27860 -0.73017 1.40323 -0.72205 -2.73081 0.83182 -1.32649 2.95381 -1.28557 2.83931 0.83642 2.98472 0.82641 -1.17648 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.002968 0.000677 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.451313e-08 0.000000 1.391891 0.000000 2.451912 1.402874 0.000000 2.818008 2.417199 1.420569 0.000000 2.416241 2.764309 2.437182 1.401524 0.000000 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6.128857 5.829018 2.481123 4.825999 1.448409 2.400900 3.353035 2.697399 2.648754 0.000000 4.961387 4.919417 3.958189 2.667720 2.720647 4.004988 5.968328 5.917149 2.272740 4.504302 2.095458 3.346055 4.184796 3.633733 3.692716 1.092324 0.000000 5.257523 5.229339 4.251662 2.884130 2.909390 4.249909 6.271506 6.244562 2.302295 4.709303 2.140937 2.769491 3.735521 3.209858 2.557410 1.103692 1.784761 0.000000 6.072030 5.721792 4.486886 3.341654 3.896998 5.281648 7.142651 6.624035 3.562202 5.914528 2.074834 2.572905 3.605511 2.402974 2.866361 1.093706 1.768143 1.774122 0.000000 3.822263 2.517029 1.561108 2.649952 3.899622 4.351653 4.662647 2.658573 4.796538 5.435272 3.032360 3.170249 2.485940 3.663636 4.070458 4.435262 4.752382 5.133810 4.874209 0.000000 4.532568 3.143886 2.768391 4.059383 5.201792 5.390000 5.128100 2.712451 6.171372 6.449149 4.514559 4.355011 3.418696 4.801442 5.134892 5.949012 6.321217 6.570294 6.354509 1.581362 0.000000 5.056540 3.877962 2.783635 3.373896 4.674636 5.367194 5.937096 4.072929 5.383074 6.412987 3.212811 3.385055 2.995702 3.416624 4.465090 4.390313 4.634958 5.310427 4.520237 1.579187 2.600300 0.000000 5.877537 4.503915 3.860311 4.913612 6.192087 6.593944 6.536125 4.175936 7.052866 7.667407 4.984626 4.393275 3.387578 4.588963 5.122466 6.382573 6.940742 6.983270 6.573558 2.530797 1.547848 2.998836 0.000000 4.187512 2.882691 2.896952 4.236444 5.203218 5.184554 4.642944 2.270132 6.215430 6.191236 4.903287 4.719810 3.736612 5.339708 5.320587 6.341150 6.736336 6.815192 6.869163 2.249191 1.097468 3.575097 2.146339 0.000000 5.028579 3.735105 3.655464 4.983092 6.008662 6.022321 5.445828 3.074452 7.011111 7.028569 5.532227 5.625352 4.800206 5.983266 6.501862 6.893813 7.068518 7.632499 7.292068 2.524771 1.553685 3.038971 2.605391 2.152016 0.000000 6.354600 5.100531 3.959156 4.486152 5.869501 6.664403 7.237470 5.191708 6.499879 7.726234 4.000448 3.619554 3.136757 3.306738 4.633907 5.115258 5.579896 5.974505 4.981998 2.593632 3.029480 1.546270 2.579143 4.039629 3.624304 0.000000 5.115020 4.140020 2.917199 3.030037 4.258886 5.145160 6.077417 4.579730 4.796277 6.128935 2.596543 3.045157 3.027458 2.978111 4.135456 3.541256 3.704947 4.550123 3.596966 2.239669 3.568861 1.094206 3.974179 4.445025 4.042647 2.152655 0.000000 5.356717 4.235045 3.549619 4.329885 5.427700 5.854548 6.062296 4.197209 6.204551 6.844124 4.457841 4.877601 4.480242 4.936544 5.947926 5.530562 5.519591 6.502048 5.717745 2.448822 2.999226 1.556551 3.695405 3.977491 2.580550 2.601690 2.154112 0.000000 6.778202 5.415288 4.518028 5.352037 6.725239 7.331048 7.535458 5.228342 7.477377 8.416894 5.094670 4.506671 3.720749 4.346018 5.380817 6.352077 6.883641 7.099929 6.310604 3.014480 2.597982 2.616440 1.535595 3.507240 3.184940 1.539964 3.517496 3.293218 0.000000 6.554804 5.194534 4.762212 5.902013 7.124676 7.401385 7.088849 4.678810 8.024113 8.454705 6.053875 5.426115 4.389029 5.624894 6.080437 7.461531 8.019870 8.028404 7.662303 3.497688 2.180157 4.000226 1.098244 2.460472 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4.730557 5.317913 6.412817 7.170990 7.594879 7.986351 7.130347 3.593479 2.971201 3.058781 2.157532 3.908683 3.008779 2.173872 4.016202 3.212260 1.092672 2.403436 3.042696 4.093171 3.078123 2.683216 2.393879 3.032887 4.252230 3.479311 1.741295 0.000000 6.761378 5.478527 4.983888 6.033183 7.216897 7.521961 7.314570 5.056199 8.079736 8.548330 6.149786 6.165692 5.493894 6.140178 7.184600 7.360841 7.517821 8.272456 7.464606 3.552525 3.054461 2.978394 3.208254 4.009348 2.173453 3.004551 3.916997 2.160333 2.681330 3.476784 4.249364 3.035328 2.399000 1.092529 3.067041 4.088767 3.044939 2.408318 3.608048 1.928175 0.000000 6.138024 5.043520 4.893894 5.985433 6.930453 6.986725 6.527288 4.555365 7.837117 7.916038 6.405041 6.774307 6.179304 6.930529 7.790237 7.555891 7.489827 8.470699 7.836348 3.829355 3.519636 3.526211 4.317605 4.270860 2.158846 4.210446 4.295855 2.157791 4.179840 4.611075 5.315267 2.356021 2.573189 1.096382 4.339033 5.254146 2.400548 2.531086 5.207338 3.609501 1.741907 0.000000 0.6561374 0.3353685 0.2691868 1 -703.585811805 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 9.46D+01 3.06D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 5.63D+00 3.45D-01. 126 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 1.10D-01 4.90D-02. 126 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 1.11D-03 3.25D-03. 126 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 6.47D-06 1.92D-04. 126 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 2.62D-08 1.41D-05. 102 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 1.23D-10 9.71D-07. 12 vectors produced by pass 7 Test12= 2.02D-14 1.00D-09 XBig12= 5.32D-13 5.14D-08. 3 vectors produced by pass 8 Test12= 2.02D-14 1.00D-09 XBig12= 2.26D-15 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 873 with 129 vectors. Isotropic polarizability for W= 0.000000 206.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 62 63 64 65 66 67 68 69 70 71 O O O O O V V V V V -0.355826 -0.338657 -0.330786 -0.314449 -0.267060 0.031682 0.080344 0.115209 0.152848 0.172508 1.313745 1.331261 1.272977 1.219608 1.507426 1.162068 1.382031 1.260970 0.909346 0.869856 6.987240373558D+02 PT66472.700S 2021-03-24T19:30:51.000 -10.29366 -10.28655 -10.28428 -10.28213 -10.28075 -10.28057 -10.27785 -10.27688 -10.27605 -10.26806 -10.25898 -10.25452 -6.82340 -1.04149 -0.93950 -0.91946 -0.86110 -0.84633 -0.84034 -0.83811 -0.80845 -0.77132 -0.75857 -0.74515 -0.68924 -0.66800 -0.66151 -0.64810 -0.62771 -0.60778 -0.57338 -0.55827 -0.55660 -0.55204 -0.54206 -0.52444 -0.51197 -0.50573 -0.49937 -0.49383 -0.49019 -0.48132 -0.47742 -0.46718 -0.46032 -0.45737 -0.44721 -0.43699 -0.42895 -0.42126 -0.41560 -0.40657 -0.40391 -0.39585 -0.39287 -0.35996 -0.35583 -0.33866 -0.33079 -0.31445 -0.26706 0.03168 0.08034 0.11521 0.15285 0.17251 0.17947 0.18832 0.20137 0.20926 0.21683 0.22454 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0.64867 0.68712 0.69624 0.69283 0.57922 0.28182 0.30854 0.29304 0.00769 0.01209 0.00322 0.00741 0.00779 0.52880 0.35407 0.00449 0.00312 0.00475 1.99692 0.64769 0.69682 0.68261 0.69299 0.59125 0.32249 0.26591 0.31323 0.00782 0.00848 0.00653 0.00659 0.00911 1.99685 0.64806 0.69453 0.70802 0.68559 0.57337 0.29174 0.33185 0.25301 0.00874 0.00894 0.00563 0.00199 0.01210 0.53024 0.35215 0.00387 0.00281 0.00446 0.53098 0.35327 0.00304 0.00506 0.00302 0.53072 0.34940 0.00481 0.00416 0.00224 0.52968 0.35280 0.00447 0.00277 0.00393 1.99686 0.64824 0.70120 0.70358 0.68322 0.57163 0.30771 0.31652 0.25113 0.00953 0.00631 0.00710 0.00972 0.00463 0.53034 0.35742 0.00375 0.00229 0.00514 0.53126 0.35897 0.00287 0.00617 0.00236 0.52976 0.34362 0.00542 0.00321 0.00250 0.52960 0.35001 0.00336 0.00222 0.00561 0.53146 0.34825 0.00358 0.00511 0.00247 0.53255 0.34550 0.00423 0.00494 0.00245 0.53235 0.34451 0.00633 0.00309 0.00220 0.53109 0.34551 0.00230 0.00618 0.00269 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 C C C C C C H H H H N C H H H C H 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 -0.130569 -0.181395 0.003895 0.218953 -0.152713 -0.140400 0.122378 0.113664 0.118273 0.128357 -0.462713 -0.210421 0.130492 0.135826 0.116302 -0.220061 0.142932 0.110801 0.134745 0.295929 -0.204449 -0.182484 -0.232840 0.089506 -0.233413 -0.222552 0.104757 -0.248434 -0.220415 0.106461 0.104623 0.108673 0.106359 -0.217389 0.101062 0.098368 0.115490 0.109202 0.109123 0.110333 0.111517 0.112224 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 16 20 21 22 23 25 26 28 29 34 C C C C C C N C C B C C C C C C C C -0.008192 -0.067731 0.003895 0.218953 -0.034439 -0.012043 -0.462713 0.172200 0.168417 0.295929 -0.114943 -0.077727 -0.021755 -0.018381 -0.023122 -0.023742 -0.000958 0.006353 0.00000 245.391 5.380 209.602 5.237 -31.568 165.096 221.544 8.004 203.518 4.347 -28.433 170.964 -9.8175 -4.2683 -0.0005 -0.0005 -0.0004 5.5162 20.7108 47.5082 68.7173 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.9859 47.3572 68.7100 99.6601 113.9753 131.0003 143.0536 174.3748 198.9322 223.4589 244.6381 279.2142 311.6542 315.9943 333.7277 346.3604 354.8811 373.8919 400.9351 456.4762 492.4877 520.8732 537.6874 565.7594 574.5754 593.0210 657.5557 697.1293 733.0500 767.0469 771.8573 789.3058 796.8376 798.4634 841.2957 857.3576 886.0910 897.2392 907.9122 918.3776 950.3457 965.0290 978.4778 995.0602 1009.3298 1019.5109 1026.0782 1081.3178 1088.9843 1094.6979 1098.9220 1108.1609 1125.5307 1126.1606 1135.0152 1144.7335 1160.8637 1169.2871 1175.4547 1191.7070 1200.5556 1203.9160 1210.0854 1261.4678 1268.0374 1284.6608 1298.3569 1310.7852 1318.7318 1338.3898 1349.8303 1354.2770 1361.8466 1376.0008 1389.2196 1395.1492 1397.7905 1402.7649 1411.6706 1417.9580 1462.8459 1482.3164 1488.2739 1495.6217 1498.7975 1501.5784 1507.4733 1509.8655 1512.5214 1515.4747 1517.6788 1535.2556 1547.4798 1549.9680 1648.9391 1677.5710 2983.5668 2991.6592 3023.3386 3031.9181 3033.2514 3038.9762 3062.6515 3068.2720 3072.5106 3075.8000 3076.6164 3078.5042 3084.9909 3105.7990 3106.5057 3109.2454 3125.2096 3150.3559 3158.6381 3176.5302 3201.7696 3209.6563 3232.0391 3244.7387 3.3948 3.6508 2.7954 2.6794 3.1687 2.3063 3.3621 1.8855 2.5589 1.7296 2.5977 1.9211 3.6308 1.4520 2.9214 2.9039 2.5730 1.7841 2.7713 3.5767 2.1020 3.9148 3.9404 3.1202 4.0372 4.4424 4.3416 3.4551 1.7474 2.9789 2.0375 2.4432 2.6782 2.7983 2.9175 1.3957 1.5627 1.9413 2.5105 1.5881 2.3847 3.0359 1.3949 3.1431 1.2943 1.6959 1.9974 2.0338 2.1334 1.4196 1.9905 1.7401 1.6636 1.4429 1.4467 1.6572 1.2353 1.3820 1.4534 1.4802 1.2117 1.5674 1.9793 2.4902 1.3695 1.8602 1.2566 1.4853 1.8523 1.2718 4.1714 1.6271 1.3228 1.6696 1.4686 2.3751 1.3696 1.4314 1.4888 1.6059 1.1692 1.4520 1.0724 1.0837 1.1228 1.5296 1.0831 1.0622 1.0870 1.0880 1.0971 1.3328 1.0898 1.8202 5.8394 5.7417 1.0552 1.0556 1.0633 1.0609 1.0613 1.0634 1.0848 1.0916 1.0907 1.0849 1.0967 1.0838 1.0968 1.0811 1.0821 1.0848 1.0994 1.0912 1.1039 1.0991 1.0863 1.0898 1.0958 1.0938 0.0008 0.0048 0.0078 0.0157 0.0243 0.0233 0.0405 0.0338 0.0597 0.0509 0.0916 0.0882 0.2078 0.0854 0.1917 0.2053 0.1909 0.1470 0.2625 0.4391 0.3004 0.6258 0.6712 0.5884 0.7853 0.9205 1.1060 0.9893 0.5532 1.0326 0.7152 0.8968 1.0019 1.0511 1.2166 0.6044 0.7229 0.9208 1.2193 0.7892 1.2689 1.6658 0.7869 1.8336 0.7769 1.0386 1.2390 1.4011 1.4906 1.0023 1.4163 1.2590 1.2417 1.0782 1.0981 1.2795 0.9808 1.1133 1.1831 1.2385 1.0290 1.3385 1.7076 2.3347 1.2974 1.8087 1.2481 1.5036 1.8979 1.3422 4.4780 1.7583 1.4454 1.8625 1.6699 2.7238 1.5766 1.6595 1.7481 1.9023 1.4741 1.8797 1.3995 1.4283 1.4860 2.0320 1.4502 1.4267 1.4652 1.4723 1.4888 1.8509 1.5376 2.5764 9.3547 9.5204 5.5341 5.5664 5.7263 5.7461 5.7531 5.7861 5.9950 6.0548 6.0665 6.0474 6.1160 6.0515 6.1500 6.1442 6.1528 6.1788 6.3262 6.3806 6.4889 6.5345 6.5610 6.6148 6.7444 6.7848 0.5259 0.6954 1.2604 1.3154 1.3042 1.7233 0.6882 0.2985 0.1034 0.3275 3.0205 0.7005 1.9935 4.0904 2.8734 0.1872 0.7923 0.5042 2.5675 0.5278 1.7110 6.7671 5.8471 7.5475 2.2958 0.4223 3.5598 17.4353 3.1461 2.9896 18.7695 20.0301 0.9830 13.3534 0.0567 0.3501 2.6043 6.0041 2.3359 13.0321 0.4806 70.5578 4.0026 39.0650 0.4445 0.8315 0.3292 16.2445 11.6929 10.1392 9.3434 9.9469 0.6601 0.2521 14.9803 16.2739 10.5789 12.5180 38.6977 0.8859 8.0428 12.7704 27.5386 49.1771 0.9578 141.3358 7.1189 9.8441 27.7505 3.9872 2.4275 8.7146 0.4576 72.1616 13.8074 55.4080 12.1333 2.6278 0.5405 25.9649 2.8995 76.1559 18.5287 0.7121 5.9002 10.3023 19.7850 32.7361 3.2064 17.8737 4.4707 8.3290 7.8787 154.9877 39.4951 118.4846 98.0601 133.2966 49.4866 48.7052 45.6424 56.4066 79.1642 54.6008 74.8115 44.0765 81.7305 51.1485 20.1295 59.3648 18.2819 23.8183 72.7830 70.5121 20.9861 26.8087 7.0590 17.0352 35.7083 17.2880 -0.03 -0.03 -0.09 -0.02 -0.06 -0.08 -0.01 -0.04 -0.03 0.01 0.01 0.01 0.00 0.04 0.01 -0.02 0.03 -0.04 -0.05 -0.04 -0.13 -0.03 -0.09 -0.11 0.02 0.08 0.04 -0.02 0.05 -0.05 0.05 0.02 0.07 0.00 -0.02 0.17 0.07 -0.07 0.08 -0.06 0.11 0.22 -0.04 -0.13 0.28 0.07 0.08 0.10 0.07 0.12 0.06 0.07 0.07 0.11 0.08 0.10 0.13 -0.01 -0.04 -0.04 0.00 0.05 0.00 -0.03 -0.11 -0.06 -0.05 0.13 -0.06 -0.00 0.09 0.01 0.07 0.04 0.09 -0.06 -0.05 -0.13 -0.05 -0.18 -0.09 0.02 -0.13 0.04 -0.06 0.07 -0.09 -0.04 0.21 -0.03 -0.10 0.14 -0.13 0.10 0.00 0.15 0.09 0.13 0.12 0.06 -0.03 0.09 -0.05 -0.10 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Gaussian 16 GINC-IRENE3827 ZOUBRITL Me_bicyclo 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 Freq Opt=(MaxStep=4,ReadFC) 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 0 216.9888999999999 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NProcShared=64 Mem=60GB OldChk=Me_bicyclo-DZ.chk Chk=Me_bicyclo.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,10=3,18=20,19=15,26=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 1/6=300,8=4,18=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=2,14=-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 1/6=300,8=4,18=20,19=15,26=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 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_bicyclo.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 6 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00213 0.00251 0.00459 0.00523 0.00606 0.00679 0.00758 0.00946 0.01369 0.01613 0.01732 0.01810 0.02007 0.02078 0.02142 0.02165 0.02503 0.02655 0.02722 0.02854 0.02931 0.03041 0.03206 0.03516 0.03574 0.03753 0.03879 0.03897 0.03940 0.04162 0.04229 0.04649 0.04739 0.04885 0.05111 0.06110 0.06152 0.06189 0.06354 0.06428 0.06451 0.06797 0.07265 0.07352 0.07597 0.07683 0.07764 0.08135 0.08795 0.09307 0.09338 0.10328 0.10797 0.11239 0.11961 0.12420 0.12798 0.12932 0.13359 0.13543 0.14382 0.16585 0.16662 0.17190 0.17285 0.17807 0.18796 0.19239 0.19369 0.19754 0.19858 0.20450 0.21007 0.22320 0.22533 0.23095 0.24480 0.24813 0.26245 0.26361 0.26502 0.26876 0.27280 0.27879 0.28853 0.30187 0.31621 0.31807 0.32639 0.32823 0.32907 0.32990 0.33182 0.33433 0.33464 0.33496 0.33552 0.33720 0.33862 0.34032 0.34214 0.34455 0.34514 0.34817 0.34968 0.35860 0.36239 0.36394 0.36728 0.36981 0.37095 0.39020 0.39590 0.40838 0.46647 0.48017 0.49703 0.52059 0.56628 -2.42133053e-10 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 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 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 2.62808 2.62057 2.04817 2.64580 2.05229 2.67979 2.94879 2.64522 2.65428 2.62852 2.04529 2.05042 2.75036 2.73669 2.05747 2.06514 2.08298 2.06200 2.08395 2.06418 2.98147 2.97832 2.92447 2.07121 2.93392 2.92038 2.06557 2.93955 2.89998 2.07309 2.07621 2.07344 2.07380 2.90864 2.90832 2.07402 2.07054 2.90097 2.07536 2.07269 2.06987 2.06208 2.06187 2.06966 2.07032 2.10548 2.10738 2.13804 2.07281 2.07154 2.05861 2.02720 2.18419 2.08293 2.08459 2.11567 2.10863 2.10321 2.07119 2.10522 2.09786 2.07980 2.04539 2.05813 1.94700 1.94172 1.91739 1.94388 1.88599 1.88125 1.89181 1.92725 1.97490 1.89487 1.89895 1.88444 1.88084 2.15932 2.17442 1.93491 1.87944 1.96931 1.87774 1.87342 1.99303 1.87339 1.95469 1.96398 1.79592 1.88476 1.98846 1.87544 2.00359 1.91365 1.88662 1.90582 1.90122 1.84633 1.87554 1.91425 2.01691 1.85053 1.88769 1.91121 2.02320 1.91519 1.87485 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0.00004 0.00004 0.00005 0.00004 2.62808 2.62056 2.04817 2.64579 2.05229 2.67978 2.94879 2.64521 2.65430 2.62853 2.04529 2.05042 2.75036 2.73670 2.05747 2.06514 2.08299 2.06200 2.08395 2.06418 2.98146 2.97832 2.92448 2.07121 2.93392 2.92038 2.06557 2.93955 2.89999 2.07309 2.07621 2.07344 2.07380 2.90864 2.90832 2.07402 2.07054 2.90096 2.07536 2.07269 2.06987 2.06208 2.06187 2.06966 2.07032 2.10548 2.10738 2.13803 2.07282 2.07154 2.05862 2.02722 2.18417 2.08293 2.08457 2.11568 2.10863 2.10322 2.07119 2.10522 2.09786 2.07980 2.04536 2.05811 1.94699 1.94174 1.91737 1.94389 1.88598 1.88126 1.89181 1.92724 1.97490 1.89487 1.89895 1.88445 1.88084 2.15933 2.17441 1.93492 1.87939 1.96931 1.87777 1.87342 1.99303 1.87340 1.95467 1.96397 1.79594 1.88476 1.98846 1.87545 2.00359 1.91365 1.88662 1.90582 1.90122 1.84633 1.87554 1.91425 2.01690 1.85053 1.88769 1.91121 2.02320 1.91519 1.87484 1.90582 1.88963 1.84670 2.00377 1.88718 1.90667 1.90123 1.90871 1.84999 1.99178 1.89972 1.90547 1.89887 1.92204 1.83966 1.98880 1.92175 1.89719 1.90846 1.90042 1.84126 -0.02706 -3.12517 3.11127 0.01316 -0.02520 -3.13991 3.11966 0.00495 0.07460 -2.90235 -3.11045 0.19579 -0.07041 3.07494 2.89027 -0.24756 -0.64363 2.29881 2.67596 -0.66478 0.02155 -3.13904 -3.12387 -0.00127 -0.96065 2.91915 2.18478 -0.21861 0.02754 -3.14066 -3.09541 0.01958 0.64378 2.73138 -1.45553 3.09174 -1.10384 0.99243 -0.87127 1.26199 -2.93406 2.96952 -1.18040 0.90673 -2.26896 -0.20476 1.85835 1.04784 3.11203 -1.10804 2.36272 0.23554 -1.77770 -0.95590 -3.08307 1.18687 -0.99091 3.13974 1.13490 -3.11583 1.01481 -0.99002 1.09303 -1.05951 -3.06435 -1.27817 3.00090 0.83076 2.92016 0.91605 -1.25408 0.84583 -1.15828 2.95476 0.77075 2.93920 -1.34429 2.94268 -1.17205 0.82765 -1.25860 0.90985 2.90954 -1.03552 1.09085 3.09666 1.08445 -3.07237 -1.06656 -3.11157 -0.98520 1.02060 0.82177 2.94630 -1.33720 2.97848 -1.18018 0.81952 -1.29609 0.82844 2.82814 -0.71125 1.44028 -2.83391 1.39110 -2.74055 -0.73156 -2.88296 -0.73143 1.27756 -0.69606 -2.82105 1.45395 -2.86935 1.28884 -0.71934 1.41105 -0.71395 -2.72213 0.83460 -1.32414 2.95547 -1.28412 2.84033 0.83676 2.98451 0.82578 -1.17780 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.000729 0.000185 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.118714e-10 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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 16 16 16 20 20 21 21 21 22 22 22 23 23 23 25 25 25 26 26 26 28 28 28 29 29 34 34 2 6 7 3 8 4 20 5 11 6 9 10 12 16 13 14 15 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 29 35 36 34 37 38 39 40 41 42 1.3907 1.3867 1.0838 1.4001 1.086 1.4181 1.5604 1.3998 1.4046 1.391 1.0823 1.085 1.4554 1.4482 1.0888 1.0928 1.1023 1.0912 1.1028 1.0923 1.5777 1.5761 1.5476 1.096 1.5526 1.5454 1.0931 1.5555 1.5346 1.097 1.0987 1.0972 1.0974 1.5392 1.539 1.0975 1.0957 1.5351 1.0982 1.0968 1.0953 1.0912 1.0911 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 12 11 11 11 13 13 14 11 11 11 17 17 18 3 3 21 20 20 20 23 23 24 20 20 20 26 26 27 21 21 21 29 29 30 21 21 21 32 32 33 22 22 22 29 29 35 22 22 22 34 34 37 23 23 23 26 26 39 25 25 25 28 28 41 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 25 25 25 25 25 25 26 26 26 26 26 26 28 28 28 28 28 28 29 29 29 29 29 29 34 34 34 34 34 34 6 7 7 3 8 8 4 20 20 5 11 11 6 9 9 5 10 10 12 16 16 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 29 35 36 35 36 36 34 37 38 37 38 38 26 39 40 39 40 40 28 41 42 41 42 42 118.6204 120.6351 120.7442 122.5009 118.7632 118.6903 117.9495 116.1503 125.145 119.3428 119.4381 121.2187 120.8158 120.5053 118.6702 120.6202 120.1985 119.1637 117.1924 117.9224 111.5547 111.2523 109.8582 111.3762 108.0594 107.7879 108.3928 110.4233 113.1532 108.568 108.8019 107.9707 107.7641 123.7199 124.5849 110.8623 107.6842 112.833 107.5866 107.339 114.192 107.3375 111.9953 112.5276 102.8988 107.989 113.9305 107.4546 114.7971 109.6438 108.0954 109.1955 108.9317 105.787 107.4608 109.6783 115.5602 106.0278 108.1567 109.5044 115.9206 109.7323 107.4207 109.1956 108.2674 105.8081 114.8081 108.1271 109.244 108.9326 109.3611 105.9964 114.1201 108.8459 109.1757 108.797 110.1249 105.4048 113.9499 110.1084 108.701 109.3468 108.8857 105.4959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 20 20 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 16 16 16 4 4 4 12 12 12 3 3 3 22 22 22 3 3 3 21 21 21 20 20 20 24 24 24 25 25 25 20 20 20 23 23 23 24 24 24 20 20 20 27 27 27 28 28 28 20 20 20 26 26 26 27 27 27 21 21 21 30 30 30 31 31 31 21 21 21 32 32 32 33 33 33 22 22 22 35 35 35 36 36 36 22 22 22 37 37 37 38 38 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 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 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 20 20 20 20 5 5 5 5 11 11 11 11 6 6 6 6 12 12 12 12 12 12 16 16 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 34 34 34 34 34 34 34 34 34 29 29 29 29 29 29 29 29 29 34 34 34 34 34 34 34 34 3 8 3 8 5 10 5 10 4 20 4 20 5 11 5 11 21 22 21 22 6 9 6 9 12 16 12 16 1 10 1 10 13 14 15 13 14 15 17 18 19 17 18 19 23 24 25 23 24 25 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 29 35 36 29 35 36 29 35 36 34 37 38 34 37 38 34 37 38 26 39 40 26 39 40 26 39 40 28 41 42 28 41 42 28 41 42 23 39 40 23 39 40 23 39 40 25 41 42 25 41 42 25 41 -1.5501 -179.0589 178.2627 0.754 -1.4442 -179.9038 178.7432 0.2836 4.2741 -166.291 -178.2154 11.2195 -4.0349 176.181 165.5981 -14.1861 -36.8672 131.7176 153.3331 -38.082 1.2352 -179.8534 -178.9846 -0.0732 -55.0308 167.2599 125.1892 -12.52 1.5776 -179.947 -177.3534 1.122 36.8686 156.4803 -83.4119 177.1318 -63.2565 56.8513 -49.9216 72.3054 -168.1109 170.1336 -67.6393 51.9444 -130.0096 -11.7384 106.4677 60.0327 178.3039 -63.4901 135.3801 13.5007 -101.8478 -54.7666 -176.6461 68.0054 -56.7721 179.8966 65.0278 -178.5231 58.1456 -56.7231 62.6278 -60.7035 -175.5722 -73.2321 171.9407 47.6013 167.3129 52.4858 -71.8536 48.463 -66.3642 169.2964 44.1626 168.4058 -77.02 168.6066 -67.1503 47.4239 -72.1105 52.1327 166.7069 -59.3298 62.5023 177.4262 62.136 -176.0319 -61.108 -178.2784 -56.4463 58.4776 47.0832 168.8096 -76.6162 170.6538 -67.6199 46.9544 -74.261 47.4654 162.0396 -40.7509 82.5234 -162.3702 79.7052 -157.0205 -41.9141 -165.1807 -41.9064 73.2 -39.8832 -161.6365 83.3031 -164.4035 73.8432 -41.2173 80.8451 -40.9082 -155.9687 47.8165 -75.8707 169.3335 -73.5769 162.7359 47.9401 170.9979 47.3107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 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 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 5 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 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. 42 42 42 1.00e+00 60 F 0.000000 1.391891 0.000000 2.451912 1.402874 0.000000 2.818008 2.417199 1.420569 0.000000 2.416241 2.764309 2.437182 1.401524 0.000000 1.389017 2.390915 2.813520 2.429438 1.392349 0.000000 1.085051 2.157524 3.430882 3.903037 3.402707 2.156030 0.000000 2.138257 1.087216 2.147461 3.402069 3.851500 3.372135 2.467146 0.000000 3.386660 3.847403 3.425240 2.162906 1.083724 2.136239 4.282917 4.934527 0.000000 2.151243 3.381971 3.899714 3.405795 2.142951 1.086300 2.490601 4.276090 2.442450 0.000000 4.224240 3.705575 2.442797 1.406422 2.443832 3.718401 5.309215 4.583370 2.688699 4.584819 0.000000 5.052913 4.320641 3.017368 2.447542 3.569770 4.737160 6.104859 5.024535 3.833524 5.635724 1.455402 0.000000 4.805572 3.858996 2.619405 2.596587 3.851995 4.791596 5.795638 4.377494 4.367061 5.777565 2.108918 1.090169 0.000000 6.020666 5.217659 3.847500 3.327118 4.472425 5.698442 7.082137 5.858715 4.639379 6.590737 2.098253 1.094525 1.767988 0.000000 5.369640 4.820605 3.677266 2.953651 3.766842 4.919496 6.386288 5.572246 3.852652 5.700858 2.125233 1.102881 1.771533 1.781067 0.000000 5.071012 4.858585 3.742054 2.446919 2.822936 4.211083 6.128857 5.829018 2.481123 4.825999 1.448409 2.400900 3.353035 2.697399 2.648754 0.000000 4.961387 4.919417 3.958189 2.667720 2.720647 4.004988 5.968328 5.917149 2.272740 4.504302 2.095458 3.346055 4.184796 3.633733 3.692716 1.092324 0.000000 5.257523 5.229339 4.251662 2.884130 2.909390 4.249909 6.271506 6.244562 2.302295 4.709303 2.140937 2.769491 3.735521 3.209858 2.557410 1.103692 1.784761 0.000000 6.072030 5.721792 4.486886 3.341654 3.896998 5.281648 7.142651 6.624035 3.562202 5.914528 2.074834 2.572905 3.605511 2.402974 2.866361 1.093706 1.768143 1.774122 0.000000 3.822263 2.517029 1.561108 2.649952 3.899622 4.351653 4.662647 2.658573 4.796538 5.435272 3.032360 3.170249 2.485940 3.663636 4.070458 4.435262 4.752382 5.133810 4.874209 0.000000 4.532568 3.143886 2.768391 4.059383 5.201792 5.390000 5.128100 2.712451 6.171372 6.449149 4.514559 4.355011 3.418696 4.801442 5.134892 5.949012 6.321217 6.570294 6.354509 1.581362 0.000000 5.056540 3.877962 2.783635 3.373896 4.674636 5.367194 5.937096 4.072929 5.383074 6.412987 3.212811 3.385055 2.995702 3.416624 4.465090 4.390313 4.634958 5.310427 4.520237 1.579187 2.600300 0.000000 5.877537 4.503915 3.860311 4.913612 6.192087 6.593944 6.536125 4.175936 7.052866 7.667407 4.984626 4.393275 3.387578 4.588963 5.122466 6.382573 6.940742 6.983270 6.573558 2.530797 1.547848 2.998836 0.000000 4.187512 2.882691 2.896952 4.236444 5.203218 5.184554 4.642944 2.270132 6.215430 6.191236 4.903287 4.719810 3.736612 5.339708 5.320587 6.341150 6.736336 6.815192 6.869163 2.249191 1.097468 3.575097 2.146339 0.000000 5.028579 3.735105 3.655464 4.983092 6.008662 6.022321 5.445828 3.074452 7.011111 7.028569 5.532227 5.625352 4.800206 5.983266 6.501862 6.893813 7.068518 7.632499 7.292068 2.524771 1.553685 3.038971 2.605391 2.152016 0.000000 6.354600 5.100531 3.959156 4.486152 5.869501 6.664403 7.237470 5.191708 6.499879 7.726234 4.000448 3.619554 3.136757 3.306738 4.633907 5.115258 5.579896 5.974505 4.981998 2.593632 3.029480 1.546270 2.579143 4.039629 3.624304 0.000000 5.115020 4.140020 2.917199 3.030037 4.258886 5.145160 6.077417 4.579730 4.796277 6.128935 2.596543 3.045157 3.027458 2.978111 4.135456 3.541256 3.704947 4.550123 3.596966 2.239669 3.568861 1.094206 3.974179 4.445025 4.042647 2.152655 0.000000 5.356717 4.235045 3.549619 4.329885 5.427700 5.854548 6.062296 4.197209 6.204551 6.844124 4.457841 4.877601 4.480242 4.936544 5.947926 5.530562 5.519591 6.502048 5.717745 2.448822 2.999226 1.556551 3.695405 3.977491 2.580550 2.601690 2.154112 0.000000 6.778202 5.415288 4.518028 5.352037 6.725239 7.331048 7.535458 5.228342 7.477377 8.416894 5.094670 4.506671 3.720749 4.346018 5.380817 6.352077 6.883641 7.099929 6.310604 3.014480 2.597982 2.616440 1.535595 3.507240 3.184940 1.539964 3.517496 3.293218 0.000000 6.554804 5.194534 4.762212 5.902013 7.124676 7.401385 7.088849 4.678810 8.024113 8.454705 6.053875 5.426115 4.389029 5.624894 6.080437 7.461531 8.019870 8.028404 7.662303 3.497688 2.180157 4.000226 1.098244 2.460472 2.862893 3.507026 5.019410 4.456132 2.161067 0.000000 5.846992 4.551747 3.813631 4.684786 5.944702 6.435782 6.562454 4.385311 6.732979 7.487927 4.656369 3.820457 2.765958 4.075559 4.377666 6.022517 6.716092 6.486233 6.211184 2.769239 2.158982 3.409348 1.099866 2.429446 3.527481 2.929842 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0.23935 0.02871 0.03848 -0.00996 0.01308 0.01312 0.01030 0.00609 0.01627 1.10437 0.88493 0.20859 0.21284 0.21087 0.73411 0.50481 0.50741 0.50657 0.47954 0.27271 0.30278 0.28725 0.17235 -0.01553 0.02865 0.01286 0.01210 0.01846 0.00503 0.01129 0.01210 0.27482 0.46477 0.04363 -0.05338 0.00827 0.00572 0.00905 1.10438 0.88493 0.21304 0.20655 0.21160 0.73453 0.50878 0.50316 0.50411 0.49512 0.32709 0.23487 0.32096 0.38207 0.03081 0.02384 0.01685 0.01230 0.01256 0.00980 0.01030 0.01432 1.10433 0.88493 0.21154 0.21821 0.20712 0.73202 0.50542 0.51296 0.50775 0.47586 0.30390 0.35873 0.21476 -0.02418 -0.01245 0.07074 -0.05998 0.01468 0.01372 0.00871 0.00347 0.01744 0.27362 0.48158 0.05032 -0.02139 0.00751 0.00542 0.00855 0.27401 0.48583 0.05720 -0.00757 0.00611 0.00964 0.00553 0.27448 0.48061 0.06349 -0.00238 0.00901 0.00789 0.00449 0.27326 0.48347 0.05450 -0.01554 0.00862 0.00522 0.00761 1.10433 0.88494 0.21461 0.21595 0.20630 0.73266 0.51052 0.51003 0.50620 0.47003 0.30485 0.35110 0.21746 -0.00333 -0.06826 0.06483 -0.03751 0.01542 0.01052 0.01072 0.01404 0.00722 0.27352 0.48458 0.05720 -0.02327 0.00727 0.00461 0.00960 0.27537 0.47945 0.08551 0.02833 0.00577 0.01138 0.00467 0.27349 0.48079 0.04524 -0.02364 0.01012 0.00647 0.00471 0.27323 0.48253 0.04830 -0.01436 0.00655 0.00448 0.01052 0.27402 0.48420 0.04841 -0.03540 0.00684 0.00985 0.00499 0.27637 0.48207 0.07513 0.01472 0.00799 0.00948 0.00489 0.27628 0.48195 0.07314 0.00674 0.01170 0.00619 0.00450 0.27385 0.48356 0.04685 -0.02604 0.00473 0.01170 0.00531 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 C C C C C C H H H H N C H H H C H 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 -0.506030 -0.018160 -0.034150 -0.312333 -0.056392 -0.412403 0.218129 0.206659 0.188375 0.226544 0.340615 -0.456755 0.128548 0.203869 0.177384 -0.343324 0.171014 0.167458 0.171984 -0.167332 0.253096 0.308966 -0.661581 0.221375 -0.586745 -0.474090 0.247120 -0.761956 -0.269695 0.194394 0.169247 0.162417 0.182850 -0.242624 0.186474 0.109525 0.202810 0.188756 0.207089 0.129361 0.139497 0.200016 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 62 63 64 65 66 67 68 69 70 71 O O O O O V V V V V -0.363379 -0.346225 -0.338627 -0.321853 -0.275348 0.021990 0.036936 0.045489 0.047403 0.051685 1.307657 1.328933 1.298762 1.233137 1.512041 1.131309 0.148059 0.133405 0.128835 0.141593 7.003829340296D+02 -0.4031 1.4581 -0.4551 1.5798 -110.0175 -97.2716 -113.1660 0.8258 1.4557 -4.7130 -3.1991 9.5468 -6.3477 0.8258 1.4557 -4.7130 -857.9070 -764.6186 -45.4581 -267.6220 -282.5644 -11.1789 -284.2463 -288.7110 -33.9248 6.0993 -8032.3540 -5613.0008 -914.9801 -1975.8283 -178.7612 -1821.9240 -3.5191 -184.7941 71.1085 -2334.1363 -1494.1199 -1163.5708 37.5300 -42.7845 -653.5827 0 -703.7288198 8.509E-9 1.306E-6 -2.378475,7.0978034,-4.7193283,0.6139852,1.0822563,-3.503977 C01 [X(C16H24B1N1)] -0.1586108 0.5736563 -0.1790338 0.000001337 -0.000000522 0.000002656 0.000000821 -0.000000314 0.000001720 -0.000000065 -0.000000920 0.000001196 -0.000000292 -0.000000588 0.000001172 -0.000000430 -0.000001206 0.000002504 0.000000652 -0.000000732 0.000003060 0.000001753 -0.000000453 0.000003187 0.000001432 0.000000176 0.000001357 -0.000000753 -0.000001483 0.000002707 0.000000518 -0.000001236 0.000003875 -0.000001092 -0.000000910 0.000001070 -0.000000596 -0.000000914 0.000000185 0.000001316 0.000001643 -0.000000064 -0.000001079 -0.000000322 -0.000000744 -0.000000433 -0.000000246 -0.000000044 -0.000001848 -0.000001084 0.000000851 -0.000002171 -0.000001346 0.000001554 -0.000001591 -0.000001244 0.000001418 -0.000002419 -0.000001297 0.000000417 0.000000756 -0.000000293 0.000000095 0.000000938 0.000000617 -0.000000217 -0.000000833 -0.000000073 -0.000000941 0.000001098 0.000001106 -0.000001947 0.000002269 0.000001050 -0.000000266 0.000001578 0.000000398 -0.000000774 -0.000000783 0.000000396 -0.000001904 -0.000001722 0.000000252 -0.000000521 -0.000000647 0.000000060 -0.000000575 0.000000165 0.000000863 -0.000002351 0.000001680 0.000001484 -0.000002037 0.000000426 0.000001396 -0.000002010 0.000001560 0.000000538 0.000000140 0.000001780 0.000001174 -0.000001087 0.000000199 0.000000425 -0.000001021 -0.000001426 0.000000272 -0.000002211 -0.000000853 0.000000094 -0.000001773 -0.000000573 -0.000000268 0.000000242 -0.000001375 -0.000000122 -0.000000905 0.000000067 0.000001087 -0.000003009 0.000000133 0.000000785 -0.000002712 0.000000242 0.000001258 -0.000001564 0.000000259 0.000000502 -0.000000727 216.9888999999999 AuxInfo=1/0/N:12,16,1,6,29,34,23,26,25,28,2,5,21,22,3,4,20,11/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:42nC3C3C3C3C3C3HHHHNCHHHCHHHBCCCHCCHCCHHHHCHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s11;s12;s12;s12;s11;s16;s16;s16;s3;s20;s20;s21;s21;s21;s22;s22;s22;s23s26;s23;s23;s25;s25;s25s28;s26;s26;s28;s28;s29;s29;s34;s34;/rC:-.5142,.9652,1.0615;.8491,1.2296,1.1359;1.4378,2.3297,.5006;.5858,3.2474,-.1648;-.7865,2.9808,-.2369;-1.3237,1.8434,.3568;-.9339,.0891,1.542;1.4875,.5352,1.674;-1.4537,3.6671,-.7423;-2.3911,1.6627,.2837;1.1341,4.404,-.7431;1.923,5.2696,.1209;2.5089,4.6895,.832;2.6138,5.8651,-.4811;1.2808,5.9571,.6953;.3016,5.1702,-1.647;-.1465,4.5174,-2.3978;-.5014,5.724,-1.1326;.9296,5.8985,-2.1652;2.9947,2.3117,.3966;3.9416,1.7492,1.5262;3.8066,2.6039,-.9223;5.0246,2.8183,1.8074;3.4146,1.5622,2.4689;4.5036,.3886,1.0328;5.0054,3.5453,-.6674;3.1875,3.05,-1.705;4.2125,1.1812,-1.4026;5.8487,3.2373,.5826;5.7018,2.4596,2.5924;4.5281,3.7057,2.2236;3.6886,-.3438,1.0881;5.2767,.0347,1.7266;5.0589,.3809,-.4028;5.659,3.5599,-1.549;4.6094,4.5624,-.5725;3.2944,.6197,-1.622;4.7524,1.2611,-2.354;6.4371,4.1249,.8388;6.5803,2.459,.3595;6.0822,.7592,-.4112;5.1276,-.6566,-.7471; Gaussian 16 GINC-IRENE3827 ZOUBRITL Me_bicyclo 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 0 216.9888999999999 AuxInfo=1/0/N:12,16,1,6,29,34,23,26,25,28,2,5,21,22,3,4,20,11/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:42nC3C3C3C3C3C3HHHHNCHHHCHHHBCCCHCCHCCHHHHCHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s11;s12;s12;s12;s11;s16;s16;s16;s3;s20;s20;s21;s21;s21;s22;s22;s22;s23s26;s23;s23;s25;s25;s25s28;s26;s26;s28;s28;s29;s29;s34;s34;/rC:-.5142,.9652,1.0615;.8491,1.2296,1.1359;1.4378,2.3297,.5006;.5858,3.2474,-.1648;-.7865,2.9808,-.2369;-1.3237,1.8434,.3568;-.9339,.0891,1.542;1.4875,.5352,1.674;-1.4537,3.6671,-.7423;-2.3911,1.6627,.2837;1.1341,4.404,-.7431;1.923,5.2696,.1209;2.5089,4.6895,.832;2.6138,5.8651,-.4811;1.2808,5.9571,.6953;.3016,5.1702,-1.647;-.1465,4.5174,-2.3978;-.5014,5.724,-1.1326;.9296,5.8985,-2.1652;2.9947,2.3117,.3966;3.9416,1.7492,1.5262;3.8066,2.6039,-.9223;5.0246,2.8183,1.8074;3.4146,1.5622,2.4689;4.5036,.3886,1.0328;5.0054,3.5453,-.6674;3.1875,3.05,-1.705;4.2125,1.1812,-1.4026;5.8487,3.2373,.5826;5.7018,2.4596,2.5924;4.5281,3.7057,2.2236;3.6886,-.3438,1.0881;5.2767,.0347,1.7266;5.0589,.3809,-.4028;5.659,3.5599,-1.549;4.6094,4.5624,-.5725;3.2944,.6197,-1.622;4.7524,1.2611,-2.354;6.4371,4.1249,.8388;6.5803,2.459,.3595;6.0822,.7592,-.4112;5.1276,-.6566,-.7471; Me_bicyclo 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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 16 16 16 20 20 21 21 21 22 22 22 23 23 23 25 25 25 26 26 26 28 28 28 29 29 34 34 2 6 7 3 8 4 20 5 11 6 9 10 12 16 13 14 15 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 29 35 36 34 37 38 39 40 41 42 1.3907 1.3867 1.0838 1.4001 1.086 1.4181 1.5604 1.3998 1.4046 1.391 1.0823 1.085 1.4554 1.4482 1.0888 1.0928 1.1023 1.0912 1.1028 1.0923 1.5777 1.5761 1.5476 1.096 1.5526 1.5454 1.0931 1.5555 1.5346 1.097 1.0987 1.0972 1.0974 1.5392 1.539 1.0975 1.0957 1.5351 1.0982 1.0968 1.0953 1.0912 1.0911 1.0952 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 12 11 11 11 13 13 14 11 11 11 17 17 18 3 3 21 20 20 20 23 23 24 20 20 20 26 26 27 21 21 21 29 29 30 21 21 21 32 32 33 22 22 22 29 29 35 22 22 22 34 34 37 23 23 23 26 26 39 25 25 25 28 28 41 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 25 25 25 25 25 25 26 26 26 26 26 26 28 28 28 28 28 28 29 29 29 29 29 29 34 34 34 34 34 34 6 7 7 3 8 8 4 20 20 5 11 11 6 9 9 5 10 10 12 16 16 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 29 35 36 35 36 36 34 37 38 37 38 38 26 39 40 39 40 40 28 41 42 41 42 42 118.6204 120.6351 120.7442 122.5009 118.7632 118.6903 117.9495 116.1503 125.145 119.3428 119.4381 121.2187 120.8158 120.5053 118.6702 120.6202 120.1985 119.1637 117.1924 117.9224 111.5547 111.2523 109.8582 111.3762 108.0594 107.7879 108.3928 110.4233 113.1532 108.568 108.8019 107.9707 107.7641 123.7199 124.5849 110.8623 107.6842 112.833 107.5866 107.339 114.192 107.3375 111.9953 112.5276 102.8988 107.989 113.9305 107.4546 114.7971 109.6438 108.0954 109.1955 108.9317 105.787 107.4608 109.6783 115.5602 106.0278 108.1567 109.5044 115.9206 109.7323 107.4207 109.1956 108.2674 105.8081 114.8081 108.1271 109.244 108.9326 109.3611 105.9964 114.1201 108.8459 109.1757 108.797 110.1249 105.4048 113.9499 110.1084 108.701 109.3468 108.8857 105.4959 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 20 20 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 16 16 16 4 4 4 12 12 12 3 3 3 22 22 22 3 3 3 21 21 21 20 20 20 24 24 24 25 25 25 20 20 20 23 23 23 24 24 24 20 20 20 27 27 27 28 28 28 20 20 20 26 26 26 27 27 27 21 21 21 30 30 30 31 31 31 21 21 21 32 32 32 33 33 33 22 22 22 35 35 35 36 36 36 22 22 22 37 37 37 38 38 38 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 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 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 20 20 20 20 5 5 5 5 11 11 11 11 6 6 6 6 12 12 12 12 12 12 16 16 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 34 34 34 34 34 34 34 34 34 29 29 29 29 29 29 29 29 29 34 34 34 34 34 34 34 34 34 3 8 3 8 5 10 5 10 4 20 4 20 5 11 5 11 21 22 21 22 6 9 6 9 12 16 12 16 1 10 1 10 13 14 15 13 14 15 17 18 19 17 18 19 23 24 25 23 24 25 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 29 35 36 29 35 36 29 35 36 34 37 38 34 37 38 34 37 38 26 39 40 26 39 40 26 39 40 28 41 42 28 41 42 28 41 42 23 39 40 23 39 40 23 39 40 25 41 42 25 41 42 25 41 42 -1.5501 -179.0589 178.2627 0.754 -1.4442 -179.9038 178.7432 0.2836 4.2741 -166.291 -178.2154 11.2195 -4.0349 176.181 165.5981 -14.1861 -36.8672 131.7176 153.3331 -38.082 1.2352 -179.8534 -178.9846 -0.0732 -55.0308 167.2599 125.1892 -12.52 1.5776 -179.947 -177.3534 1.122 36.8686 156.4803 -83.4119 177.1318 -63.2565 56.8513 -49.9216 72.3054 -168.1109 170.1336 -67.6393 51.9444 -130.0096 -11.7384 106.4677 60.0327 178.3039 -63.4901 135.3801 13.5007 -101.8478 -54.7666 -176.6461 68.0054 -56.7721 179.8966 65.0278 -178.5231 58.1456 -56.7231 62.6278 -60.7035 -175.5722 -73.2321 171.9407 47.6013 167.3129 52.4858 -71.8536 48.463 -66.3642 169.2964 44.1626 168.4058 -77.02 168.6066 -67.1503 47.4239 -72.1105 52.1327 166.7069 -59.3298 62.5023 177.4262 62.136 -176.0319 -61.108 -178.2784 -56.4463 58.4776 47.0832 168.8096 -76.6162 170.6538 -67.6199 46.9544 -74.261 47.4654 162.0396 -40.7509 82.5234 -162.3702 79.7052 -157.0205 -41.9141 -165.1807 -41.9064 73.2 -39.8832 -161.6365 83.3031 -164.4035 73.8432 -41.2173 80.8451 -40.9082 -155.9687 47.8165 -75.8707 169.3335 -73.5769 162.7359 47.9401 170.9979 47.3107 -67.4852 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00077 0.00194 0.00236 0.00452 0.00494 0.00537 0.00605 0.00757 0.00968 0.01340 0.01562 0.01697 0.01795 0.01975 0.02057 0.02107 0.02123 0.02476 0.02565 0.02709 0.02801 0.02925 0.03003 0.03091 0.03454 0.03586 0.03690 0.03790 0.03825 0.03863 0.04081 0.04117 0.04582 0.04661 0.04810 0.04995 0.06030 0.06034 0.06113 0.06217 0.06287 0.06297 0.06686 0.07150 0.07273 0.07507 0.07556 0.07633 0.08019 0.08678 0.09207 0.09236 0.10241 0.10703 0.11059 0.11743 0.12261 0.12554 0.12679 0.13128 0.13275 0.14216 0.16206 0.16316 0.16571 0.17044 0.17393 0.18586 0.18986 0.19228 0.19438 0.19597 0.20070 0.20758 0.22029 0.22205 0.22840 0.24135 0.24609 0.25335 0.25712 0.26260 0.26392 0.26917 0.27574 0.28161 0.29644 0.31176 0.31280 0.32215 0.32355 0.32430 0.32521 0.32787 0.32991 0.33065 0.33087 0.33159 0.33354 0.33407 0.33683 0.33808 0.34033 0.34074 0.34316 0.34436 0.35137 0.35612 0.35889 0.36154 0.36303 0.36425 0.38155 0.38621 0.39744 0.45098 0.46891 0.48182 0.49934 0.51804 Angle between quadratic step and forces= 78.96 degrees. 1 2 0.00018818 0.00000001 0.00000001 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 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 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 2.62808 2.62057 2.04817 2.64580 2.05229 2.67979 2.94879 2.64522 2.65428 2.62852 2.04529 2.05042 2.75036 2.73669 2.05747 2.06514 2.08298 2.06200 2.08395 2.06418 2.98147 2.97832 2.92447 2.07121 2.93392 2.92038 2.06557 2.93955 2.89998 2.07309 2.07621 2.07344 2.07380 2.90864 2.90832 2.07402 2.07054 2.90097 2.07536 2.07269 2.06987 2.06208 2.06187 2.06966 2.07032 2.10548 2.10738 2.13804 2.07281 2.07154 2.05861 2.02720 2.18419 2.08293 2.08459 2.11567 2.10863 2.10321 2.07119 2.10522 2.09786 2.07980 2.04539 2.05813 1.94700 1.94172 1.91739 1.94388 1.88599 1.88125 1.89181 1.92725 1.97490 1.89487 1.89895 1.88444 1.88084 2.15932 2.17442 1.93491 1.87944 1.96931 1.87774 1.87342 1.99303 1.87339 1.95469 1.96398 1.79592 1.88476 1.98846 1.87544 2.00359 1.91365 1.88662 1.90582 1.90122 1.84633 1.87554 1.91425 2.01691 1.85053 1.88769 1.91121 2.02320 1.91519 1.87485 1.90582 1.88962 1.84670 2.00378 1.88717 1.90667 1.90123 1.90871 1.84999 1.99177 1.89972 1.90548 1.89887 1.92204 1.83966 1.98880 1.92175 1.89719 1.90846 1.90041 1.84125 -0.02705 -3.12517 3.11127 0.01316 -0.02521 -3.13991 3.11966 0.00495 0.07460 -2.90233 -3.11045 0.19582 -0.07042 3.07494 2.89023 -0.24759 -0.64345 2.29891 2.67617 -0.66466 0.02156 -3.13903 -3.12387 -0.00128 -0.96047 2.91924 2.18496 -0.21852 0.02753 -3.14067 -3.09540 0.01958 0.64348 2.73110 -1.45581 3.09153 -1.10403 0.99224 -0.87130 1.26197 -2.93409 2.96939 -1.18053 0.90660 -2.26910 -0.20487 1.85821 1.04777 3.11199 -1.10811 2.36283 0.23563 -1.77758 -0.95586 -3.08306 1.18692 -0.99086 3.13979 1.13495 -3.11582 1.01483 -0.99001 1.09306 -1.05948 -3.06431 -1.27814 3.00093 0.83080 2.92016 0.91605 -1.25408 0.84584 -1.15827 2.95478 0.77078 2.93924 -1.34425 2.94274 -1.17199 0.82770 -1.25856 0.90989 2.90958 -1.03550 1.09087 3.09667 1.08448 -3.07234 -1.06654 -3.11154 -0.98517 1.02063 0.82176 2.94628 -1.33720 2.97847 -1.18019 0.81951 -1.29610 0.82843 2.82812 -0.71124 1.44031 -2.83389 1.39112 -2.74052 -0.73154 -2.88295 -0.73140 1.27758 -0.69609 -2.82109 1.45391 -2.86938 1.28881 -0.71938 1.41101 -0.71398 -2.72217 0.83456 -1.32419 2.95543 -1.28416 2.84028 0.83671 2.98448 0.82573 -1.17784 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00003 -0.00000 -0.00003 0.00001 0.00000 0.00004 0.00004 -0.00018 -0.00010 -0.00021 -0.00013 -0.00001 -0.00000 -0.00000 0.00000 -0.00017 -0.00008 -0.00018 -0.00009 0.00000 0.00000 -0.00001 -0.00000 0.00027 0.00026 0.00025 0.00018 0.00017 0.00016 0.00003 0.00002 0.00003 0.00012 0.00012 0.00012 0.00015 0.00012 0.00015 0.00007 0.00004 0.00008 -0.00012 -0.00010 -0.00012 -0.00004 -0.00002 -0.00005 -0.00005 -0.00005 -0.00005 -0.00002 -0.00002 -0.00002 -0.00003 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 -0.00004 -0.00006 -0.00006 -0.00006 -0.00004 -0.00004 -0.00004 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00004 -0.00002 -0.00003 -0.00004 -0.00003 -0.00002 -0.00004 -0.00003 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00005 0.00007 0.00006 0.00005 0.00006 0.00005 0.00005 0.00006 0.00005 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00005 -0.00000 0.00004 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00003 -0.00000 -0.00003 0.00001 0.00000 0.00004 0.00004 -0.00018 -0.00010 -0.00021 -0.00013 -0.00001 -0.00000 -0.00000 0.00000 -0.00017 -0.00008 -0.00018 -0.00009 0.00000 0.00000 -0.00001 -0.00000 0.00027 0.00026 0.00025 0.00018 0.00017 0.00016 0.00003 0.00002 0.00003 0.00012 0.00012 0.00012 0.00015 0.00012 0.00015 0.00007 0.00004 0.00008 -0.00012 -0.00010 -0.00012 -0.00004 -0.00002 -0.00005 -0.00005 -0.00005 -0.00005 -0.00002 -0.00002 -0.00002 -0.00003 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 -0.00004 -0.00006 -0.00006 -0.00006 -0.00004 -0.00004 -0.00004 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00004 -0.00002 -0.00003 -0.00004 -0.00003 -0.00002 -0.00004 -0.00003 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00005 0.00007 0.00006 0.00005 0.00006 0.00005 0.00005 0.00006 0.00005 2.62808 2.62056 2.04817 2.64579 2.05229 2.67978 2.94879 2.64521 2.65430 2.62853 2.04529 2.05042 2.75036 2.73670 2.05747 2.06514 2.08299 2.06200 2.08395 2.06418 2.98146 2.97832 2.92448 2.07121 2.93392 2.92038 2.06557 2.93955 2.89999 2.07309 2.07621 2.07344 2.07380 2.90864 2.90832 2.07402 2.07054 2.90096 2.07536 2.07269 2.06987 2.06208 2.06187 2.06966 2.07032 2.10548 2.10738 2.13803 2.07282 2.07154 2.05862 2.02722 2.18417 2.08293 2.08457 2.11568 2.10863 2.10322 2.07119 2.10522 2.09786 2.07980 2.04536 2.05811 1.94699 1.94174 1.91737 1.94389 1.88598 1.88126 1.89181 1.92724 1.97490 1.89487 1.89895 1.88445 1.88084 2.15933 2.17441 1.93492 1.87939 1.96931 1.87778 1.87342 1.99303 1.87340 1.95467 1.96397 1.79594 1.88476 1.98846 1.87545 2.00359 1.91365 1.88662 1.90582 1.90122 1.84633 1.87554 1.91425 2.01690 1.85053 1.88769 1.91121 2.02320 1.91519 1.87484 1.90582 1.88962 1.84670 2.00377 1.88718 1.90667 1.90123 1.90871 1.84999 1.99178 1.89972 1.90547 1.89886 1.92204 1.83966 1.98879 1.92175 1.89719 1.90846 1.90042 1.84126 -0.02706 -3.12517 3.11127 0.01316 -0.02520 -3.13991 3.11966 0.00495 0.07460 -2.90235 -3.11045 0.19579 -0.07041 3.07494 2.89027 -0.24756 -0.64364 2.29881 2.67596 -0.66478 0.02155 -3.13904 -3.12388 -0.00127 -0.96064 2.91916 2.18479 -0.21860 0.02754 -3.14066 -3.09541 0.01958 0.64375 2.73135 -1.45556 3.09172 -1.10386 0.99241 -0.87127 1.26199 -2.93406 2.96951 -1.18041 0.90672 -2.26895 -0.20476 1.85836 1.04784 3.11203 -1.10804 2.36271 0.23553 -1.77770 -0.95590 -3.08308 1.18687 -0.99091 3.13974 1.13490 -3.11583 1.01481 -0.99003 1.09303 -1.05951 -3.06435 -1.27817 3.00090 0.83077 2.92017 0.91606 -1.25408 0.84583 -1.15828 2.95477 0.77075 2.93920 -1.34429 2.94268 -1.17205 0.82764 -1.25861 0.90984 2.90954 -1.03552 1.09085 3.09665 1.08444 -3.07237 -1.06657 -3.11158 -0.98521 1.02060 0.82177 2.94629 -1.33720 2.97848 -1.18018 0.81951 -1.29609 0.82844 2.82813 -0.71126 1.44027 -2.83392 1.39109 -2.74057 -0.73157 -2.88297 -0.73144 1.27755 -0.69605 -2.82105 1.45395 -2.86934 1.28885 -0.71934 1.41105 -0.71394 -2.72213 0.83461 -1.32413 2.95548 -1.28411 2.84034 0.83676 2.98452 0.82579 -1.17779 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.000692 0.000188 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.414148e-10 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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 16 16 16 20 20 21 21 21 22 22 22 23 23 23 25 25 25 26 26 26 28 28 28 29 29 34 34 2 6 7 3 8 4 20 5 11 6 9 10 12 16 13 14 15 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 29 35 36 34 37 38 39 40 41 42 1.3907 1.3867 1.0838 1.4001 1.086 1.4181 1.5604 1.3998 1.4046 1.391 1.0823 1.085 1.4554 1.4482 1.0888 1.0928 1.1023 1.0912 1.1028 1.0923 1.5777 1.5761 1.5476 1.096 1.5526 1.5454 1.0931 1.5555 1.5346 1.097 1.0987 1.0972 1.0974 1.5392 1.539 1.0975 1.0957 1.5351 1.0982 1.0968 1.0953 1.0912 1.0911 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 12 11 11 11 13 13 14 11 11 11 17 17 18 3 3 21 20 20 20 23 23 24 20 20 20 26 26 27 21 21 21 29 29 30 21 21 21 32 32 33 22 22 22 29 29 35 22 22 22 34 34 37 23 23 23 26 26 39 25 25 25 28 28 41 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 25 25 25 25 25 25 26 26 26 26 26 26 28 28 28 28 28 28 29 29 29 29 29 29 34 34 34 34 34 34 6 7 7 3 8 8 4 20 20 5 11 11 6 9 9 5 10 10 12 16 16 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 29 35 36 35 36 36 34 37 38 37 38 38 26 39 40 39 40 40 28 41 42 41 42 42 118.6204 120.6351 120.7442 122.5009 118.7632 118.6903 117.9495 116.1503 125.145 119.3428 119.4381 121.2187 120.8158 120.5053 118.6702 120.6202 120.1985 119.1637 117.1924 117.9224 111.5547 111.2523 109.8582 111.3762 108.0594 107.7879 108.3928 110.4233 113.1532 108.568 108.8019 107.9707 107.7641 123.7199 124.5849 110.8623 107.6842 112.833 107.5866 107.339 114.192 107.3375 111.9953 112.5276 102.8988 107.989 113.9305 107.4546 114.7971 109.6438 108.0954 109.1955 108.9317 105.787 107.4608 109.6783 115.5602 106.0278 108.1567 109.5044 115.9206 109.7323 107.4207 109.1956 108.2674 105.8081 114.8081 108.1271 109.244 108.9326 109.3611 105.9964 114.1201 108.8459 109.1757 108.797 110.1249 105.4048 113.9499 110.1084 108.701 109.3468 108.8857 105.4959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 20 20 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 16 16 16 4 4 4 12 12 12 3 3 3 22 22 22 3 3 3 21 21 21 20 20 20 24 24 24 25 25 25 20 20 20 23 23 23 24 24 24 20 20 20 27 27 27 28 28 28 20 20 20 26 26 26 27 27 27 21 21 21 30 30 30 31 31 31 21 21 21 32 32 32 33 33 33 22 22 22 35 35 35 36 36 36 22 22 22 37 37 37 38 38 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 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 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 20 20 20 20 5 5 5 5 11 11 11 11 6 6 6 6 12 12 12 12 12 12 16 16 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 34 34 34 34 34 34 34 34 34 29 29 29 29 29 29 29 29 29 34 34 34 34 34 34 34 34 3 8 3 8 5 10 5 10 4 20 4 20 5 11 5 11 21 22 21 22 6 9 6 9 12 16 12 16 1 10 1 10 13 14 15 13 14 15 17 18 19 17 18 19 23 24 25 23 24 25 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 29 35 36 29 35 36 29 35 36 34 37 38 34 37 38 34 37 38 26 39 40 26 39 40 26 39 40 28 41 42 28 41 42 28 41 42 23 39 40 23 39 40 23 39 40 25 41 42 25 41 42 25 41 -1.5501 -179.0589 178.2627 0.754 -1.4442 -179.9038 178.7432 0.2836 4.2741 -166.291 -178.2154 11.2195 -4.0349 176.181 165.5981 -14.1861 -36.8672 131.7176 153.3331 -38.082 1.2352 -179.8534 -178.9846 -0.0732 -55.0308 167.2599 125.1892 -12.52 1.5776 -179.947 -177.3534 1.122 36.8686 156.4803 -83.4119 177.1318 -63.2565 56.8513 -49.9216 72.3054 -168.1109 170.1336 -67.6393 51.9444 -130.0096 -11.7384 106.4677 60.0327 178.3039 -63.4901 135.3801 13.5007 -101.8478 -54.7666 -176.6461 68.0054 -56.7721 179.8966 65.0278 -178.5231 58.1456 -56.7231 62.6278 -60.7035 -175.5722 -73.2321 171.9407 47.6013 167.3129 52.4858 -71.8536 48.463 -66.3642 169.2964 44.1626 168.4058 -77.02 168.6066 -67.1503 47.4239 -72.1105 52.1327 166.7069 -59.3298 62.5023 177.4262 62.136 -176.0319 -61.108 -178.2784 -56.4463 58.4776 47.0832 168.8096 -76.6162 170.6538 -67.6199 46.9544 -74.261 47.4654 162.0396 -40.7509 82.5234 -162.3702 79.7052 -157.0205 -41.9141 -165.1807 -41.9064 73.2 -39.8832 -161.6365 83.3031 -164.4035 73.8432 -41.2173 80.8451 -40.9082 -155.9687 47.8165 -75.8707 169.3335 -73.5769 162.7359 47.9401 170.9979 47.3107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.390719 0.000000 2.446796 1.400096 0.000000 2.814577 2.415030 1.418083 0.000000 2.413040 2.761650 2.432247 1.399790 0.000000 1.386743 2.388461 2.807688 2.426733 1.390955 0.000000 1.083843 2.155222 3.424915 3.898389 3.398351 2.152783 0.000000 2.137076 1.086026 2.144684 3.398603 3.847656 3.368901 2.465706 0.000000 3.381767 3.843388 3.419698 2.160770 1.082318 2.133239 4.276757 4.929328 0.000000 2.148032 3.378245 3.892603 3.402004 2.140789 1.085034 2.486593 4.271750 2.439032 0.000000 4.218816 3.699752 2.437561 1.404583 2.443434 3.715760 5.302529 4.575479 2.690647 4.582088 0.000000 5.035142 4.301751 3.003799 2.441208 3.564862 4.726044 6.084391 5.001702 3.836028 5.625610 1.455426 0.000000 4.802310 3.849424 2.612605 2.602285 3.862897 4.797352 5.789747 4.360149 4.384686 5.785467 2.110082 1.088766 0.000000 6.014422 5.216975 3.853068 3.326530 4.465538 5.690341 7.074065 5.858491 4.630738 6.579802 2.095977 1.092827 1.765612 0.000000 5.317392 4.767519 3.635994 2.926682 3.741765 4.880555 6.328927 5.513417 3.845482 5.665092 2.121965 1.102267 1.770215 1.780289 0.000000 5.067920 4.855174 3.737927 2.444417 2.822404 4.210072 6.124948 5.824061 2.481751 4.825036 1.448196 2.400888 3.353874 2.681075 2.657871 0.000000 4.971901 4.928237 3.961950 2.671213 2.727633 4.015439 5.979331 5.925202 2.274297 4.514158 2.095412 3.345503 4.184730 3.620629 3.698220 1.091163 0.000000 5.240303 5.212475 4.236727 2.872736 2.899789 4.237192 6.252518 6.225572 2.300038 4.697997 2.137587 2.766884 3.740568 3.185710 2.563566 1.102780 1.783931 0.000000 6.069034 5.718561 4.483459 3.338914 3.895632 5.280268 7.139016 6.619396 3.561407 5.913153 2.073132 2.570763 3.597102 2.381992 2.882623 1.092318 1.766145 1.773223 0.000000 3.816745 2.514157 1.560434 2.644529 3.891880 4.343871 4.656831 2.656995 4.787693 5.425887 3.022922 3.158123 2.465669 3.679985 4.039235 4.427184 4.747686 5.119093 4.867484 0.000000 4.548029 3.160000 2.767234 4.045461 5.194307 5.394382 5.150380 2.741899 6.159007 6.453965 4.481036 4.294561 3.343690 4.768006 5.047459 5.917982 6.306620 6.527585 6.317909 1.577726 0.000000 5.028911 3.856341 2.776850 3.370673 4.659232 5.341724 5.905045 4.049543 5.369631 6.383646 3.227104 3.426663 3.018467 3.500402 4.498878 4.404057 4.633052 5.323336 4.547087 1.576060 2.596969 0.000000 5.887976 4.517652 3.848513 4.876156 6.162364 6.584438 6.559140 4.212015 7.013492 7.658236 4.914797 4.298037 3.283541 4.509191 5.010470 6.306427 6.878281 6.901001 6.483730 2.523403 1.547564 2.996832 0.000000 4.215740 2.910170 2.893176 4.216415 5.194528 5.195274 4.683848 2.323827 6.200142 6.204066 4.857235 4.634922 3.644115 5.278154 5.197423 6.296723 6.715556 6.754734 6.815665 2.243340 1.096037 3.569187 2.146454 0.000000 5.050955 3.751462 3.667430 4.995627 6.026413 6.044095 5.469549 3.087022 7.027716 7.051338 5.534455 5.595999 4.745195 5.987947 6.442689 6.906652 7.102059 7.629285 7.304758 2.525847 1.552565 3.035744 2.602813 2.150802 0.000000 6.333389 5.088100 3.945819 4.458095 5.835272 6.633442 7.218189 5.188315 6.460653 7.691305 3.966092 3.618838 3.128906 3.337108 4.641841 5.072031 5.520976 5.940393 4.938967 2.587792 3.028182 1.545399 2.579510 4.037290 3.620316 0.000000 5.069778 4.105180 2.906044 3.029909 4.237128 5.104703 6.024662 4.542279 4.780010 6.082777 2.641003 3.139994 3.095912 3.122799 4.224706 3.581504 3.707970 4.591975 3.663874 2.235794 3.563927 1.093053 3.970577 4.436924 4.038602 2.150904 0.000000 5.334798 4.214089 3.555303 4.353665 5.439468 5.846650 6.029003 4.160361 6.222641 6.832443 4.505285 4.927300 4.494902 5.034329 5.983768 5.591699 5.578666 6.552187 5.797582 2.449130 2.995712 1.555543 3.693807 3.971231 2.577605 2.599651 2.152785 0.000000 6.773340 5.415956 4.504010 5.315756 6.690566 7.310046 7.538922 5.245236 7.434017 8.394173 5.034469 4.444615 3.650407 4.301373 5.317509 6.283102 6.816427 7.032051 6.231401 3.006096 2.596549 2.614601 1.534606 3.505555 3.182223 1.539015 3.514231 3.293313 0.000000 6.573894 5.213749 4.751209 5.864896 7.097586 7.398336 7.124305 4.723058 7.986199 8.453409 5.980812 5.318275 4.273933 5.529951 5.947868 7.381211 7.958597 7.938050 7.565407 3.488854 2.177129 3.995729 1.097032 2.460114 2.856022 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0.3366701 0.2700553 1 -703.728819754 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 3.27D-14 1.00D-09 XBig12= 1.04D+02 3.09D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 3.27D-14 1.00D-09 XBig12= 7.45D+00 3.34D-01. 126 vectors produced by pass 2 Test12= 3.27D-14 1.00D-09 XBig12= 2.04D-01 5.67D-02. 126 vectors produced by pass 3 Test12= 3.27D-14 1.00D-09 XBig12= 2.47D-03 6.39D-03. 126 vectors produced by pass 4 Test12= 3.27D-14 1.00D-09 XBig12= 2.11D-05 5.17D-04. 126 vectors produced by pass 5 Test12= 3.27D-14 1.00D-09 XBig12= 1.36D-07 2.83D-05. 125 vectors produced by pass 6 Test12= 3.27D-14 1.00D-09 XBig12= 8.59D-10 1.92D-06. 37 vectors produced by pass 7 Test12= 3.27D-14 1.00D-09 XBig12= 4.92D-12 1.86D-07. 3 vectors produced by pass 8 Test12= 3.27D-14 1.00D-09 XBig12= 2.78D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 921 with 129 vectors. Isotropic polarizability for W= 0.000000 232.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 62 63 64 65 66 67 68 69 70 71 O O O O O V V V V V -0.363379 -0.346225 -0.338627 -0.321853 -0.275348 0.021990 0.036936 0.045489 0.047403 0.051685 1.307657 1.328933 1.298762 1.233137 1.512041 1.131309 0.148059 0.133405 0.128835 0.141593 7.003829341809D+02 PT366477.700S 2021-03-24T21:54:38.000 -10.28800 -10.28106 -10.27818 -10.27454 -10.27354 -10.27305 -10.27044 -10.26881 -10.26832 -10.26516 -10.25310 -10.24889 -6.82684 -1.04894 -0.94853 -0.92595 -0.86674 -0.85259 -0.84828 -0.84567 -0.81364 -0.77750 -0.76396 -0.75188 -0.69693 -0.67452 -0.66709 -0.65454 -0.63425 -0.61507 -0.57967 -0.56590 -0.56373 -0.55818 -0.54877 -0.53094 -0.51798 -0.51303 -0.50602 -0.49990 -0.49733 -0.48760 -0.48320 -0.47322 -0.46689 -0.46319 -0.45535 -0.44387 -0.43502 -0.42831 -0.42179 -0.41263 -0.41114 -0.40324 -0.39916 -0.36567 -0.36338 -0.34623 -0.33863 -0.32185 -0.27535 0.02199 0.03694 0.04549 0.04740 0.05169 0.05958 0.06049 0.06256 0.06664 0.06904 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151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 1 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|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 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|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 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|12 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|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 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|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 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|21 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|22 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 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|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 1.10435 0.88472 0.23561 0.21563 0.19190 0.74898 0.52708 0.49874 0.46770 0.45718 0.17305 0.27866 0.33470 0.15773 0.05578 0.09127 0.02517 0.00622 0.01225 0.00698 0.01568 0.01665 1.10448 0.88462 0.23563 0.21588 0.18150 0.75864 0.52625 0.49946 0.44439 0.46597 0.20835 0.27422 0.32089 -0.24220 0.04778 0.01584 0.01477 0.00587 0.01383 0.00766 0.01487 0.01946 1.10440 0.88462 0.24114 0.20856 0.18769 0.74706 0.55864 0.49082 0.46090 0.47360 0.19979 0.27268 0.31390 -0.03087 -0.01791 -0.03975 -0.07482 0.00767 0.01150 0.00853 0.01298 0.01301 1.10456 0.88472 0.23793 0.20573 0.17714 0.76345 0.53681 0.49071 0.44506 0.39269 0.13852 0.13944 0.28607 0.08724 0.06966 0.10480 0.14887 0.01007 0.01906 0.01335 0.03121 0.02524 1.10434 0.88471 0.22971 0.22055 0.19394 0.74824 0.51591 0.50684 0.47256 0.45012 0.18814 0.26607 0.36812 -0.11421 -0.07159 0.05779 -0.01950 0.00541 0.01024 0.00732 0.01459 0.01709 1.10444 0.88466 0.23139 0.21860 0.18612 0.75799 0.52187 0.50331 0.45477 0.45066 0.26331 0.21230 0.29794 0.20266 0.09090 0.00583 -0.03498 0.01085 0.00730 0.01014 0.01896 0.01337 0.27240 0.49504 0.03446 -0.04476 0.00576 0.01139 0.00758 0.27386 0.48737 0.05126 -0.04388 0.00827 0.00877 0.00769 0.27344 0.48727 0.04916 -0.02404 0.00808 0.00945 0.00826 0.27270 0.49509 0.02657 -0.04522 0.01413 0.00491 0.00529 1.09530 0.89605 0.28279 0.24511 0.26798 0.83669 0.63583 0.57435 0.61223 0.69393 0.45967 0.34534 0.43213 -0.51717 -0.09176 -0.10055 -0.04288 0.00511 0.00635 0.00924 0.00540 0.00825 1.10439 0.88485 0.21319 0.21061 0.21087 0.73979 0.50848 0.50468 0.50329 0.50181 0.29121 0.30221 0.29328 0.08109 0.02096 -0.02783 0.04712 0.00549 0.01647 0.02019 0.00640 0.01820 0.27471 0.47427 0.07010 0.02961 0.00730 0.00686 0.00860 0.27374 0.47847 0.04406 -0.02125 0.00802 0.00663 0.00646 0.27149 0.48143 0.06035 -0.01129 0.00668 0.00748 0.00648 1.10435 0.88491 0.21340 0.21484 0.20916 0.73731 0.51013 0.51265 0.50066 0.49360 0.29139 0.30990 0.27282 0.05574 -0.01615 0.00169 -0.01947 0.00989 0.01549 0.01676 0.00473 0.01955 0.27310 0.47671 0.04827 0.00929 0.00608 0.00727 0.00827 0.27173 0.47924 0.06511 -0.00439 0.00891 0.00639 0.00556 0.27309 0.48247 0.04771 0.00332 0.00683 0.00836 0.00625 1.13279 0.85326 0.21256 0.05537 0.19580 0.65621 0.42136 0.13665 0.40259 0.38594 0.06650 0.05839 0.06294 0.21903 0.13732 0.02509 0.02924 0.02607 0.03926 0.01377 0.01815 0.01905 1.10432 0.88490 0.21495 0.19999 0.22161 0.72042 0.51349 0.49537 0.52039 0.50599 0.33684 0.24202 0.34922 -0.54944 -0.01315 -0.09272 0.03708 0.01110 0.01242 0.00939 0.00992 0.01278 1.10431 0.88492 0.21203 0.19741 0.22772 0.72170 0.50808 0.48837 0.53329 0.48740 0.31655 0.24778 0.35577 -0.57552 -0.07814 0.00026 0.00333 0.00907 0.01295 0.00968 0.01129 0.01280 1.10438 0.88493 0.20879 0.21201 0.21119 0.73426 0.50350 0.50776 0.50528 0.48638 0.28990 0.29156 0.29685 0.31265 0.04880 0.02429 -0.02065 0.00867 0.01746 0.01039 0.00857 0.01459 0.27505 0.47399 0.06339 -0.05621 0.00712 0.00448 0.01080 1.10439 0.88492 0.21402 0.20735 0.20947 0.73465 0.50878 0.49991 0.50736 0.48760 0.33702 0.27916 0.25668 0.23935 0.02871 0.03848 -0.00996 0.01308 0.01312 0.01030 0.00609 0.01627 1.10437 0.88493 0.20859 0.21284 0.21087 0.73411 0.50481 0.50741 0.50657 0.47954 0.27271 0.30278 0.28725 0.17235 -0.01553 0.02865 0.01286 0.01210 0.01846 0.00503 0.01129 0.01210 0.27482 0.46477 0.04363 -0.05338 0.00827 0.00572 0.00905 1.10438 0.88493 0.21304 0.20655 0.21160 0.73453 0.50878 0.50316 0.50411 0.49512 0.32709 0.23487 0.32096 0.38207 0.03081 0.02384 0.01685 0.01230 0.01256 0.00980 0.01030 0.01432 1.10433 0.88493 0.21154 0.21821 0.20712 0.73202 0.50542 0.51296 0.50775 0.47586 0.30390 0.35873 0.21476 -0.02418 -0.01245 0.07074 -0.05998 0.01468 0.01372 0.00871 0.00347 0.01744 0.27362 0.48158 0.05032 -0.02139 0.00751 0.00542 0.00855 0.27401 0.48583 0.05720 -0.00757 0.00611 0.00964 0.00553 0.27448 0.48061 0.06349 -0.00238 0.00901 0.00789 0.00449 0.27326 0.48347 0.05450 -0.01554 0.00862 0.00522 0.00761 1.10433 0.88494 0.21461 0.21595 0.20630 0.73266 0.51052 0.51003 0.50620 0.47003 0.30485 0.35110 0.21746 -0.00333 -0.06826 0.06483 -0.03751 0.01542 0.01052 0.01072 0.01404 0.00722 0.27352 0.48458 0.05720 -0.02327 0.00727 0.00461 0.00960 0.27537 0.47945 0.08551 0.02833 0.00577 0.01138 0.00467 0.27349 0.48079 0.04524 -0.02364 0.01012 0.00647 0.00471 0.27323 0.48253 0.04830 -0.01436 0.00655 0.00448 0.01052 0.27402 0.48420 0.04841 -0.03540 0.00684 0.00985 0.00499 0.27637 0.48207 0.07513 0.01472 0.00799 0.00948 0.00489 0.27628 0.48195 0.07314 0.00674 0.01170 0.00619 0.00450 0.27385 0.48356 0.04685 -0.02604 0.00473 0.01170 0.00531 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 C C C C C C H H H H N C H H H C H 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 -0.506030 -0.018161 -0.034150 -0.312333 -0.056392 -0.412403 0.218129 0.206659 0.188375 0.226544 0.340615 -0.456755 0.128548 0.203869 0.177384 -0.343324 0.171014 0.167458 0.171984 -0.167332 0.253096 0.308966 -0.661581 0.221375 -0.586745 -0.474090 0.247120 -0.761956 -0.269695 0.194394 0.169247 0.162417 0.182850 -0.242624 0.186474 0.109525 0.202810 0.188756 0.207089 0.129361 0.139497 0.200016 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 16 20 21 22 23 25 26 28 29 34 C C C C C C N C C B C C C C C C C C -0.287901 0.188499 -0.034150 -0.312333 0.131983 -0.185859 0.340615 0.053045 0.167132 -0.167332 0.474471 0.556086 -0.297940 -0.241479 -0.178091 -0.370390 0.066755 0.096889 0.00000 267.848 4.277 237.246 4.133 -26.118 193.817 238.191 6.819 225.986 3.178 -21.886 197.408 -14.5794 -13.2192 -9.1439 -0.0006 -0.0005 -0.0004 23.6641 42.6527 63.4119 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.4517 42.4571 63.3845 95.8780 110.5822 129.6772 141.2109 178.6641 202.4687 216.9694 244.7085 277.2935 310.9220 311.7687 324.3153 331.9830 353.7591 374.0305 392.8763 454.5658 489.9620 518.7458 533.3853 563.0972 571.9000 590.9956 656.3183 692.5445 724.7352 761.7950 767.0904 784.6422 793.8136 795.4394 836.5206 852.3950 879.7522 891.2893 904.2175 914.3714 945.9614 960.0337 978.6148 986.1128 1011.8986 1014.7106 1019.9688 1074.9243 1080.1122 1081.9653 1094.0267 1101.2191 1118.0038 1121.6421 1126.5886 1137.9904 1156.9243 1163.4102 1169.9853 1184.2271 1191.8512 1195.1452 1202.4539 1250.0024 1263.2806 1277.3030 1292.1694 1301.1571 1309.4188 1330.5792 1335.6262 1346.9476 1355.2529 1366.3157 1379.7311 1381.8345 1388.9386 1392.1748 1401.9360 1408.4372 1444.3189 1466.7696 1476.7926 1481.2960 1484.4989 1488.5604 1495.2273 1497.3829 1499.1657 1501.2532 1503.6450 1523.1832 1526.2843 1535.1486 1632.7629 1659.2570 2963.9975 2970.0058 3007.2826 3013.4563 3014.8596 3020.6817 3043.9517 3046.8946 3049.9059 3053.5759 3054.5975 3057.6828 3064.9652 3077.3898 3086.5107 3087.7024 3099.3188 3124.4641 3136.0261 3154.0988 3177.2115 3186.3651 3207.9014 3221.3727 3.4922 3.5042 2.9993 2.7322 3.1610 3.0434 2.7125 1.8292 2.3584 1.8466 2.3139 1.9437 1.3295 3.9321 2.8024 2.8652 2.6483 1.8054 2.7129 3.5038 2.0857 3.8723 3.9583 3.1430 3.9147 4.4507 4.2464 3.1992 1.7854 2.4756 2.2385 2.5895 2.7687 2.8088 2.9211 1.3952 1.6802 1.8090 2.4783 1.6270 2.4090 3.0625 1.3981 3.0487 1.3172 1.6643 2.1283 2.0508 1.7158 1.7469 2.0092 1.7104 1.4333 1.6935 1.5156 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Gaussian 16 24-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP SP # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Pop=(Regular,Orbitals=20,NBO,SaveNBOs) 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 0 216.9888999999999 AuxInfo=1/0/N:12,16,1,6,29,34,23,26,25,28,2,5,21,22,3,4,20,11/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:42nC3C3C3C3C3C3HHHHNCHHHCHHHBCCCHCCHCCHHHHCHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s11;s12;s12;s12;s11;s16;s16;s16;s3;s20;s20;s21;s21;s21;s22;s22;s22;s23s26;s23;s23;s25;s25;s25s28;s26;s26;s28;s28;s29;s29;s34;s34;/rC:-.5142,.9652,1.0615;.8491,1.2296,1.1359;1.4378,2.3297,.5006;.5858,3.2474,-.1648;-.7865,2.9808,-.2369;-1.3237,1.8434,.3568;-.9339,.0891,1.542;1.4875,.5352,1.674;-1.4537,3.6671,-.7423;-2.3911,1.6627,.2837;1.1341,4.404,-.7431;1.923,5.2696,.1209;2.5089,4.6895,.832;2.6138,5.8651,-.4811;1.2808,5.9571,.6953;.3016,5.1702,-1.647;-.1465,4.5174,-2.3978;-.5014,5.724,-1.1326;.9296,5.8985,-2.1652;2.9947,2.3117,.3966;3.9416,1.7492,1.5262;3.8066,2.6039,-.9223;5.0246,2.8183,1.8074;3.4146,1.5622,2.4689;4.5036,.3886,1.0328;5.0054,3.5453,-.6674;3.1875,3.05,-1.705;4.2125,1.1812,-1.4026;5.8487,3.2373,.5826;5.7018,2.4596,2.5924;4.5281,3.7057,2.2236;3.6886,-.3438,1.0881;5.2767,.0347,1.7266;5.0589,.3809,-.4028;5.659,3.5599,-1.549;4.6094,4.5624,-.5725;3.2944,.6197,-1.622;4.7524,1.2611,-2.354;6.4371,4.1249,.8388;6.5803,2.459,.3595;6.0822,.7592,-.4112;5.1276,-.6566,-.7471; NProcShared=64 Mem=60GB OldChk=Me_bicyclo.chk Chk=Me_bicyclo-NBO.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,29=2,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/28=1,40=1,73=1,96=20/1,7 99/5=1,9=1/99 Me_bicyclo-NBO Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_bicyclo-NBO.chk" Charge = 0 Multiplicity = 1 (5D, 7F) 1 6 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 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 5 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 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. 42 42 42 1.00e+00 60 F 0.000000 1.390719 0.000000 2.446796 1.400096 0.000000 2.814577 2.415030 1.418083 0.000000 2.413040 2.761650 2.432247 1.399790 0.000000 1.386743 2.388461 2.807688 2.426733 1.390955 0.000000 1.083843 2.155222 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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 22 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 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 27 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 30 H 1S 2S 3S 4S 5PX 5PY 5PZ 31 H 1S 2S 3S 4S 5PX 5PY 5PZ 32 H 1S 2S 3S 4S 5PX 5PY 5PZ 33 H 1S 2S 3S 4S 5PX 5PY 5PZ 34 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 35 H 1S 2S 3S 4S 5PX 5PY 5PZ 36 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 1 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|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 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|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 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|12 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|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 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|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 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|21 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|22 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 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|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 1.10435 0.88472 0.23561 0.21563 0.19190 0.74898 0.52708 0.49874 0.46770 0.45718 0.17305 0.27866 0.33470 0.15773 0.05578 0.09127 0.02517 0.00622 0.01225 0.00698 0.01568 0.01665 1.10448 0.88462 0.23563 0.21588 0.18150 0.75864 0.52625 0.49946 0.44439 0.46597 0.20835 0.27422 0.32089 -0.24220 0.04778 0.01584 0.01477 0.00587 0.01383 0.00766 0.01487 0.01946 1.10440 0.88462 0.24114 0.20856 0.18769 0.74706 0.55864 0.49082 0.46090 0.47360 0.19979 0.27268 0.31390 -0.03087 -0.01791 -0.03975 -0.07482 0.00767 0.01150 0.00853 0.01298 0.01301 1.10456 0.88472 0.23793 0.20573 0.17714 0.76345 0.53681 0.49071 0.44506 0.39269 0.13852 0.13944 0.28607 0.08724 0.06966 0.10480 0.14887 0.01007 0.01906 0.01335 0.03121 0.02524 1.10434 0.88471 0.22971 0.22055 0.19394 0.74824 0.51591 0.50684 0.47256 0.45012 0.18814 0.26607 0.36812 -0.11421 -0.07159 0.05779 -0.01950 0.00541 0.01024 0.00732 0.01459 0.01709 1.10444 0.88466 0.23139 0.21860 0.18612 0.75799 0.52187 0.50331 0.45477 0.45066 0.26331 0.21230 0.29794 0.20266 0.09090 0.00583 -0.03498 0.01085 0.00730 0.01014 0.01896 0.01337 0.27240 0.49504 0.03446 -0.04476 0.00576 0.01139 0.00758 0.27386 0.48737 0.05126 -0.04388 0.00827 0.00877 0.00769 0.27344 0.48727 0.04916 -0.02404 0.00808 0.00945 0.00826 0.27270 0.49509 0.02657 -0.04522 0.01413 0.00491 0.00529 1.09530 0.89605 0.28279 0.24511 0.26798 0.83669 0.63583 0.57435 0.61223 0.69393 0.45967 0.34534 0.43213 -0.51717 -0.09176 -0.10055 -0.04288 0.00511 0.00635 0.00924 0.00540 0.00825 1.10439 0.88485 0.21319 0.21061 0.21087 0.73979 0.50848 0.50468 0.50329 0.50181 0.29121 0.30221 0.29328 0.08109 0.02096 -0.02783 0.04712 0.00549 0.01647 0.02019 0.00640 0.01820 0.27471 0.47427 0.07010 0.02961 0.00730 0.00686 0.00860 0.27374 0.47847 0.04406 -0.02125 0.00802 0.00663 0.00646 0.27149 0.48143 0.06035 -0.01129 0.00668 0.00748 0.00648 1.10435 0.88491 0.21340 0.21484 0.20916 0.73731 0.51013 0.51265 0.50066 0.49360 0.29139 0.30990 0.27282 0.05574 -0.01615 0.00169 -0.01947 0.00989 0.01549 0.01676 0.00473 0.01955 0.27310 0.47671 0.04827 0.00929 0.00608 0.00727 0.00827 0.27173 0.47924 0.06511 -0.00439 0.00891 0.00639 0.00556 0.27309 0.48247 0.04771 0.00332 0.00683 0.00836 0.00625 1.13279 0.85326 0.21256 0.05537 0.19580 0.65621 0.42136 0.13665 0.40259 0.38594 0.06650 0.05839 0.06294 0.21903 0.13732 0.02509 0.02924 0.02607 0.03926 0.01377 0.01815 0.01905 1.10432 0.88490 0.21495 0.19999 0.22161 0.72042 0.51349 0.49537 0.52039 0.50599 0.33684 0.24202 0.34922 -0.54944 -0.01315 -0.09272 0.03708 0.01110 0.01242 0.00939 0.00992 0.01278 1.10431 0.88492 0.21203 0.19741 0.22772 0.72170 0.50808 0.48837 0.53329 0.48740 0.31655 0.24778 0.35577 -0.57552 -0.07814 0.00026 0.00333 0.00907 0.01295 0.00968 0.01129 0.01280 1.10438 0.88493 0.20879 0.21201 0.21119 0.73426 0.50350 0.50776 0.50528 0.48638 0.28990 0.29156 0.29685 0.31265 0.04880 0.02429 -0.02065 0.00867 0.01746 0.01039 0.00857 0.01459 0.27505 0.47399 0.06339 -0.05621 0.00712 0.00448 0.01080 1.10439 0.88492 0.21402 0.20735 0.20947 0.73465 0.50878 0.49991 0.50736 0.48760 0.33702 0.27916 0.25668 0.23935 0.02871 0.03848 -0.00996 0.01308 0.01312 0.01030 0.00609 0.01627 1.10437 0.88493 0.20859 0.21284 0.21087 0.73411 0.50481 0.50741 0.50657 0.47954 0.27271 0.30278 0.28725 0.17235 -0.01553 0.02865 0.01286 0.01210 0.01846 0.00503 0.01129 0.01210 0.27482 0.46477 0.04363 -0.05338 0.00827 0.00572 0.00905 1.10438 0.88493 0.21304 0.20655 0.21160 0.73453 0.50878 0.50316 0.50411 0.49512 0.32709 0.23487 0.32096 0.38207 0.03081 0.02384 0.01685 0.01230 0.01256 0.00980 0.01030 0.01432 1.10433 0.88493 0.21154 0.21821 0.20712 0.73202 0.50542 0.51296 0.50775 0.47586 0.30390 0.35873 0.21476 -0.02418 -0.01245 0.07074 -0.05998 0.01468 0.01372 0.00871 0.00347 0.01744 0.27362 0.48158 0.05032 -0.02139 0.00751 0.00542 0.00855 0.27401 0.48583 0.05720 -0.00757 0.00611 0.00964 0.00553 0.27448 0.48061 0.06349 -0.00238 0.00901 0.00789 0.00449 0.27326 0.48347 0.05450 -0.01554 0.00862 0.00522 0.00761 1.10433 0.88494 0.21461 0.21595 0.20630 0.73266 0.51052 0.51003 0.50620 0.47003 0.30485 0.35110 0.21746 -0.00333 -0.06826 0.06483 -0.03751 0.01542 0.01052 0.01072 0.01404 0.00722 0.27352 0.48458 0.05720 -0.02327 0.00727 0.00461 0.00960 0.27537 0.47945 0.08551 0.02833 0.00577 0.01138 0.00467 0.27349 0.48079 0.04524 -0.02364 0.01012 0.00647 0.00471 0.27323 0.48253 0.04830 -0.01436 0.00655 0.00448 0.01052 0.27402 0.48420 0.04841 -0.03540 0.00684 0.00985 0.00499 0.27637 0.48207 0.07513 0.01472 0.00799 0.00948 0.00489 0.27628 0.48195 0.07314 0.00674 0.01170 0.00619 0.00450 0.27385 0.48356 0.04685 -0.02604 0.00473 0.01170 0.00531 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 C C C C C C H H H H N C H H H C H 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 -0.506029 -0.018160 -0.034150 -0.312333 -0.056392 -0.412403 0.218129 0.206659 0.188375 0.226544 0.340615 -0.456755 0.128548 0.203869 0.177384 -0.343324 0.171014 0.167458 0.171984 -0.167332 0.253096 0.308966 -0.661581 0.221375 -0.586745 -0.474090 0.247120 -0.761956 -0.269695 0.194394 0.169247 0.162417 0.182850 -0.242624 0.186474 0.109525 0.202810 0.188756 0.207089 0.129361 0.139497 0.200016 -0.00000 alpha 62 63 64 65 66 67 68 69 70 71 O O O O O V V V V V -0.363379 -0.346225 -0.338627 -0.321853 -0.275348 0.021990 0.036936 0.045489 0.047403 0.051685 1.307657 1.328933 1.298762 1.233137 1.512041 1.131309 0.148059 0.133405 0.128835 0.141593 7.003829340452D+02 -0.4031 1.4581 -0.4551 1.5798 -110.0175 -97.2716 -113.1660 0.8258 1.4557 -4.7130 -3.1991 9.5468 -6.3477 0.8258 1.4557 -4.7130 -857.9069 -764.6187 -45.4581 -267.6220 -282.5644 -11.1789 -284.2463 -288.7110 -33.9248 6.0993 -8032.3537 -5613.0010 -914.9801 -1975.8282 -178.7612 -1821.9239 -3.5191 -184.7941 71.1085 -2334.1362 -1494.1199 -1163.5708 37.5300 -42.7845 -653.5826 GINC-IRENE3827 ZOUBRITL 2021-03-24T00:00:00.000 0 Me_bicyclo-NBO 0 1 Version=ES64L-G16RevC.01 HF=-703.7288198 RMSD=1.896e-09 Dipole=-0.1586102,0.573656,-0.1790337 Quadrupole=-2.3784707,7.0977992,-4.7193286,0.6139875,1.0822561,-3.5039767 PG=C01 [X(C16H24B1N1)] 0 -0.5142155185 0.9652264267 1.0614978177 0 0.849111478 1.2296234761 1.1358826631 0 1.4378322464 2.3296924624 0.5006466759 0 0.5857534272 3.2473507534 -0.1648046811 0 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5.8486953316 3.2372619293 0.5825918312 0 5.7018482657 2.4595750283 2.5923648374 0 4.5281157534 3.7056733815 2.2235755365 0 3.6885910021 -0.3438477431 1.088094161 0 5.2767310136 0.0346710395 1.7265569171 0 5.0588688761 0.3808555904 -0.4027655042 0 5.6589642102 3.5599428417 -1.5490142868 0 4.6093684184 4.5624379767 -0.5724824209 0 3.2944288662 0.6197203615 -1.6219580337 0 4.7524270877 1.2611374737 -2.3539779406 0 6.437123093 4.1248636465 0.8388434607 0 6.5802821704 2.458958124 0.3595292586 0 6.0822161232 0.7592465245 -0.4112094491 0 5.1276399132 -0.6565615582 -0.7470633524