Gaussian 16 GINC-IRENE3275 ZOUBRITL Me_cycloMe2-TS1 init DZ ES64L-G16RevC.01 15-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Opt=(MaxStep=10,ModRedundant) Pop=(Regular,Orbitals=20) 228.99959999999987 0 1 AuxInfo=1/0/N:26,27,29,30,11,15,2,4,31,3,7,25,28,5,9,23,24,22,19;20;21/E:(1,2,3,4)(5,6)(12,13)(16,17);;/CRV:7.3,8.3,10.3,11.3,14.3,15.3;;/rA:49nHC3C3C3C3HC3HC3HCHHHCHHHNH0H0BCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;;s5;s22;s22;s23;s23;s23;s24;s24;s24;s25s28;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;/rC:.3679,.6431,-1.1225;1.376,.4753,-.7595;2.3152,1.4935,-.8322;1.7347,-.755,-.2227;3.6366,1.3458,-.375;2.003,2.4408,-1.2586;3.0317,-.936,.2296;1.0147,-1.5634,-.1598;3.9729,.094,.1632;3.3247,-1.895,.6449;6.0701,-1.0413,-.2221;6.0348,-.6761,-1.2498;7.1142,-1.0584,.1034;5.6871,-2.0745,-.2104;5.3799,-.5597,2.0383;5.0178,-1.5868,2.206;6.4199,-.5112,2.3739;4.7887,.1199,2.6525;5.3111,-.1487,.6433;6.3679,2.243,-.0891;6.1029,1.5732,.1817;4.595,2.6801,-.5284;5.0419,3.0677,-2.0424;4.3242,3.8783,.5362;6.0393,4.2416,-1.9915;5.7198,1.8802,-2.7419;3.8176,3.455,-2.8926;5.389,4.9761,.3453;2.9165,4.4732,.3453;4.4047,3.365,1.9815;5.5932,5.4081,-1.1079;6.2411,4.5983,-3.0117;6.9969,3.8674,-1.6028;6.6023,1.5412,-2.1891;5.0383,1.0274,-2.8356;6.0457,2.1544,-3.7538;4.1209,3.6523,-3.9291;3.0801,2.645,-2.917;3.3106,4.3501,-2.5274;5.1346,5.8481,.9648;6.3488,4.5994,.7262;2.144,3.7024,.4447;2.7183,5.2352,1.1103;2.7828,4.9489,-.6281;5.382,2.9185,2.1934;4.2497,4.1824,2.6978;3.6416,2.6044,2.1804;6.3472,6.2016,-1.1475;4.6716,5.8505,-1.5035; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=Me_cycloMe2-TS1.log NProcShared=64 Mem=60GB Chk=Me_cycloMe2-TS1_init_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=120,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 Me_cycloMe2-TS1 init DZ Add virtual bond connecting atoms N19 and H21 Dist= 3.69D+00. Add virtual bond connecting atoms B22 and H20 Dist= 3.55D+00. Add virtual bond connecting atoms B22 and H21 Dist= 3.78D+00. The following ModRedundant input section has been read: B 20 22 F B 20 21 F B 19 21 F Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 19 20 20 21 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 21 22 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 31 40 41 42 43 44 45 46 47 48 49 1.0846 1.3871 1.3894 1.406 1.0847 1.3855 1.0843 1.4035 1.65 1.3968 1.0854 1.4423 1.0913 1.0938 1.1019 1.4566 1.1019 1.0938 1.0902 1.456 1.9507 0.7696 1.8781 2.0009 1.6255 1.6256 1.5412 1.5359 1.5401 1.5412 1.5401 1.5359 1.5298 1.0995 1.0992 1.0952 1.0957 1.0979 1.0978 1.0958 1.0916 1.5298 1.0995 1.0992 1.0958 1.0978 1.0916 1.0952 1.0978 1.0957 1.0954 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|Frozen|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 9 11 11 15 19 5 5 5 5 20 20 21 21 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 31 31 32 23 23 23 34 34 35 23 23 23 37 37 38 24 24 24 31 31 40 24 24 24 42 42 43 24 24 24 45 45 46 25 25 25 28 28 48 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 21 15 21 21 22 20 21 23 24 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 31 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 28 48 49 48 49 49 119.8833 120.4157 119.7009 122.8308 117.8267 119.3421 118.9121 120.7393 120.3484 116.3321 115.5143 128.1508 121.2598 119.5448 119.1954 120.9617 120.0048 119.0295 108.4383 108.2123 109.7296 108.2966 109.2812 112.7814 107.8897 108.4914 113.1631 108.3695 109.0464 109.7605 112.8812 114.2264 98.5881 111.8155 100.8835 117.1762 105.4497 109.779 87.5584 116.0469 116.0042 90.7912 100.1141 104.7873 107.5136 118.6891 109.1954 111.1755 110.8279 108.5618 109.9445 107.0907 109.1955 110.8416 111.1733 109.9397 108.5636 107.0817 114.2775 109.5881 108.4302 110.0055 108.0237 106.1776 111.4135 111.4837 110.9588 107.6614 107.6627 107.468 110.2894 111.1903 113.0028 107.3212 107.2682 107.5175 114.268 109.5912 108.4369 110.0061 108.0227 106.1785 111.1862 110.2851 113.0081 107.3228 107.5248 107.2626 111.416 110.9594 111.4892 107.6589 107.662 107.4621 111.8569 109.3163 110.1473 109.3176 110.157 105.8616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A101 A102 19 19 21 21 20 20 3 3 -1 -2 174.6125 estimate D2E/DX2|estimate D2E/DX2 185.5128 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 3 9 9 9 9 4 4 10 10 5 5 5 7 7 7 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 9 11 15 19 19 19 5 5 5 20 20 20 21 21 21 24 24 24 5 5 5 20 20 20 21 21 21 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 25 25 25 27 27 27 22 22 22 25 25 25 26 26 26 22 22 22 29 29 29 30 30 30 22 22 22 28 28 28 30 30 30 22 22 22 28 28 28 29 29 29 23 23 23 32 32 32 33 33 33 24 24 24 40 40 40 41 41 41 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 19 19 19 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 22 22 22 22 22 22 22 22 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 5 6 5 6 7 8 7 8 9 22 9 22 9 10 9 10 7 19 7 19 20 21 23 24 20 21 23 24 5 19 5 19 11 15 21 11 15 21 9 15 21 9 15 21 9 15 21 9 11 21 9 11 21 9 11 21 22 22 22 5 23 24 25 26 27 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 31 40 41 31 40 41 31 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 28 48 49 28 48 49 28 48 49 25 48 49 25 48 49 25 48 49 179.7114 -0.0436 -0.3709 179.8741 179.8911 0.0552 -0.0262 -179.862 0.3255 -179.1175 -179.9231 0.6339 0.4516 -179.6047 -179.7119 0.2319 0.1053 179.3678 179.466 -1.2715 -172.477 -176.6802 -71.4022 74.9992 8.1578 3.9547 109.2327 -104.3659 -0.4966 -179.7661 179.5595 0.2899 -108.1958 122.5906 -2.4721 71.0809 -58.1327 176.8046 52.2393 -177.3187 -52.0133 171.0184 -58.5396 66.7658 -68.474 61.968 -172.7266 72.0187 -57.7267 -173.4563 -167.9036 62.3509 -53.3786 -49.3306 -179.076 65.1944 4.3787 119.8127 -118.5798 -4.2943 -120.6092 112.2385 -174.3716 -54.6135 64.3708 -61.8251 57.9331 176.9173 -79.7845 39.9736 158.9579 40.1661 159.9243 -81.0915 174.3473 -64.3923 54.5882 56.3472 177.6076 -63.4119 78.3644 -160.3753 -41.3948 -40.1761 81.0843 -159.9352 -48.4045 -172.3813 72.1319 -169.7626 66.2606 -49.2263 73.3883 -50.5885 -166.0753 -58.4449 61.858 -178.3931 61.6894 -178.0078 -58.2589 -179.6451 -59.3422 60.4066 -176.3638 -57.432 63.5851 62.8212 -178.247 -57.2299 -54.9442 63.9876 -174.9952 48.4195 172.3927 -72.1142 -73.3872 50.5859 166.0791 169.7762 -66.2507 49.2425 57.3452 176.2736 -63.6821 178.166 -62.9056 57.1387 -64.0742 54.8542 174.8985 58.4382 178.3838 -61.8708 -61.696 58.2496 177.995 179.6482 -60.4063 59.3392 59.989 -178.7937 -62.8751 -176.258 -55.0407 60.8779 -60.7733 60.4441 176.3627 -59.9953 178.7881 62.8633 176.2542 55.0376 -60.8872 60.7686 -60.448 -176.3728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00255 0.00280 0.00315 0.00343 0.00362 0.00447 0.00526 0.00632 0.00893 0.00983 0.01116 0.01416 0.01590 0.01857 0.01914 0.01973 0.02152 0.02188 0.02230 0.02242 0.02258 0.02331 0.02437 0.02773 0.02932 0.03822 0.04023 0.04254 0.04552 0.04641 0.04775 0.05090 0.05154 0.05339 0.05392 0.05451 0.05465 0.05497 0.05512 0.05579 0.05597 0.05668 0.05767 0.05781 0.05940 0.06178 0.06200 0.06260 0.06916 0.07480 0.08185 0.08588 0.08635 0.08806 0.11251 0.11681 0.11963 0.13249 0.13671 0.14655 0.15125 0.15640 0.15855 0.15910 0.15921 0.15986 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16007 0.16017 0.16047 0.16074 0.16102 0.16137 0.16181 0.16209 0.16540 0.17120 0.18040 0.18988 0.21373 0.22012 0.22643 0.23811 0.24486 0.26360 0.28006 0.28236 0.28358 0.28626 0.28922 0.29104 0.29563 0.29974 0.33457 0.33479 0.33746 0.33753 0.33778 0.33792 0.33922 0.33925 0.33929 0.33956 0.34132 0.34161 0.34165 0.34199 0.34225 0.34287 0.34345 0.34376 0.34387 0.34590 0.34670 0.34780 0.34925 0.35156 0.35363 0.35445 0.35477 0.36205 0.36536 0.37441 0.37624 0.40826 0.42217 0.44772 0.46477 0.47188 0.47671 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 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2.72599 2.06381 2.06906 2.08423 2.75285 2.08423 2.06907 2.06382 2.75291 3.68623 1.45428 3.54917 3.80165 3.05569 3.05588 2.91849 2.90519 2.92322 2.91843 2.92331 2.90513 2.89123 2.07742 2.07925 2.07062 2.07030 2.07454 2.07384 2.06717 2.06698 2.89117 2.07742 2.07929 2.06711 2.07386 2.06696 2.07062 2.07455 2.07029 2.07109 2.07369 2.09146 2.10138 2.09034 2.14161 2.05912 2.08245 2.07643 2.10681 2.09995 2.03052 2.02176 2.23091 2.11425 2.08958 2.07935 2.11322 2.09103 2.07893 1.89279 1.89230 1.91095 1.88548 1.90550 1.97507 1.88568 1.89230 1.97492 1.89278 1.90558 1.91085 1.97939 1.97880 1.73741 1.95856 1.89991 1.89368 1.79966 1.95818 1.56576 2.06259 2.06345 1.54691 1.54591 1.73960 1.74133 2.09196 1.93575 1.95548 1.90335 1.90018 1.90317 1.86397 1.93544 1.90360 1.95577 1.90284 1.90021 1.86405 1.99291 1.90780 1.89957 1.92319 1.88675 1.84775 1.94726 1.94164 1.93093 1.88318 1.87639 1.88167 1.90991 1.94530 1.97622 1.87409 1.87211 1.88207 1.99279 1.90771 1.89968 1.92321 1.88684 1.84777 1.94534 1.90983 1.97629 1.87390 1.88219 1.87213 1.94726 1.93095 1.94173 1.87627 1.88325 1.88163 1.94531 1.91009 1.92299 1.91016 1.92307 1.84975 3.00314 3.13979 -3.14147 -0.00033 0.00004 3.14118 3.14149 -0.00006 -0.00002 -3.14157 0.00009 3.14062 -3.14104 -0.00052 -0.00012 -3.14154 3.14143 0.00001 -0.00023 3.14143 -3.14061 0.00105 3.13973 3.14115 -1.38221 1.37928 -0.00308 -0.00165 1.75817 -1.76352 0.00025 -3.14141 -3.14151 0.00001 -2.01488 2.00816 0.00036 1.12678 -1.13336 -3.14116 0.89332 -3.11950 -1.02316 2.96307 -1.04975 1.04659 -1.21966 1.05070 -3.13614 1.21880 -1.05186 3.13137 -2.96372 1.04880 -1.05116 -0.89400 3.11852 1.01856 -0.00117 2.07391 -2.07325 0.00143 -2.06794 2.07182 -2.96683 -0.83950 1.22023 -0.96713 1.16020 -3.06325 -1.31043 0.81691 2.87663 0.56124 2.68857 -1.53489 2.96652 -1.22098 0.83918 0.96721 3.06290 -1.16014 1.30897 -2.87853 -0.81837 -0.56174 1.53395 -2.68908 -0.78631 -2.94940 1.32330 -2.94566 1.17444 -0.83604 1.30993 -0.85317 -2.86365 -1.08778 1.01621 3.10729 1.05978 -3.11941 -1.02834 3.11239 -1.06681 1.02427 3.10574 -1.10721 1.01843 0.98965 3.05988 -1.09766 -1.06099 1.00924 3.13489 0.78740 2.95035 -1.32233 -1.30874 0.85421 2.86472 2.94692 -1.17332 0.83719 1.11059 -3.10262 -1.01529 -3.05693 -0.98696 1.10037 -1.00639 1.06358 -3.13227 1.08844 -3.10678 -1.01569 -1.05894 1.02903 3.12011 -3.11122 -1.02325 1.06783 1.05986 -3.10799 -1.08070 -3.06852 -0.95318 1.07410 -1.05686 1.05848 3.08577 -1.06052 3.10736 1.07999 3.06806 0.95276 -1.07461 1.05632 -1.05898 -3.08635 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000299 0.000062 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.679554e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 19 20 20 21 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 21 22 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 31 40 41 42 43 44 45 46 47 48 49 1.0858 1.3901 1.391 1.4084 1.0861 1.3881 1.0856 1.4061 1.5989 1.3981 1.0869 1.4425 1.0921 1.0949 1.1029 1.4567 1.1029 1.0949 1.0921 1.4568 1.9507 0.7696 1.8781 2.0118 1.617 1.6171 1.5444 1.5374 1.5469 1.5444 1.5469 1.5373 1.53 1.0993 1.1003 1.0957 1.0956 1.0978 1.0974 1.0939 1.0938 1.5299 1.0993 1.1003 1.0939 1.0974 1.0938 1.0957 1.0978 1.0955 1.096 1.0974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = -0.0008|-DE/DX = 0.0013|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 9 11 11 15 19 5 5 5 5 20 20 21 21 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 31 31 32 23 23 23 34 34 35 23 23 23 37 37 38 24 24 24 31 31 40 24 24 24 42 42 43 24 24 24 45 45 46 25 25 25 28 28 48 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 21 15 21 21 22 20 21 23 24 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 31 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 28 48 49 48 49 49 119.8317 120.4003 119.7679 122.7051 117.9793 119.3156 118.9703 120.711 120.3187 116.34 115.8395 127.8204 121.1376 119.7244 119.138 121.079 119.8062 119.1148 108.4492 108.4213 109.4889 108.0299 109.1775 113.1633 108.0416 108.4214 113.1546 108.4485 109.1817 109.4829 113.4115 113.3777 99.5493 112.2158 108.855 108.4987 103.11 112.1973 89.714 118.1772 118.2277 88.6332 88.5719 99.673 99.769 119.8599 110.9106 112.041 109.0556 108.8718 109.0421 106.7976 110.8928 109.0666 112.0583 109.0242 108.8741 106.8025 114.1854 109.3089 108.8374 110.1908 108.1035 105.8683 111.5703 111.2478 110.6341 107.8983 107.5091 107.8119 109.4294 111.4579 113.2283 107.3776 107.264 107.8352 114.1779 109.3036 108.8442 110.1915 108.1086 105.8693 111.4593 109.4252 113.2327 107.3669 107.8419 107.2655 111.5697 110.6355 111.2524 107.5018 107.9024 107.8094 111.458 109.4399 110.1794 109.4439 110.1837 105.9829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A101 19 21 20 3 -1 172.0627 -DE/DX|=|0.0006 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 3 9 9 9 9 4 4 10 10 5 5 5 7 7 7 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 9 11 15 19 19 19 5 5 5 20 20 20 21 21 21 24 24 24 5 5 5 20 20 20 21 21 21 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 25 25 25 27 27 27 22 22 22 25 25 25 26 26 26 22 22 22 29 29 29 30 30 30 22 22 22 28 28 28 30 30 30 22 22 22 28 28 28 29 29 29 23 23 23 32 32 32 33 33 33 24 24 24 40 40 40 41 41 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 19 19 19 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 22 22 22 22 22 22 22 22 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 5 6 5 6 7 8 7 8 9 22 9 22 9 10 9 10 7 19 7 19 20 21 23 24 20 21 23 24 5 19 5 19 11 15 21 11 15 21 9 15 21 9 15 21 9 15 21 9 11 21 9 11 21 9 11 21 22 22 22 5 23 24 25 26 27 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 31 40 41 31 40 41 31 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 28 48 49 28 48 49 28 48 49 25 48 49 25 48 49 25 48 -179.9938 -0.0191 0.0014 179.9761 179.9943 -0.0029 -0.0009 -179.9981 0.0052 179.9419 -179.9691 -0.0325 -0.0066 -179.9968 179.9907 0.0005 -0.0126 179.9911 -179.9404 0.0632 179.891 179.9733 -79.194 79.0262 -0.1808 -0.0986 100.7342 -101.0456 0.0137 -179.99 -179.9961 0.0003 -115.4433 115.0603 0.0213 64.5603 -64.936 -179.9751 51.1785 -178.7388 -58.6308 169.7664 -60.1509 59.9571 -69.8867 60.1961 -179.6959 69.8374 -60.2627 179.4225 -169.8037 60.0962 -60.2186 -51.2177 178.6822 58.3674 -0.07 118.8253 -118.7929 0.0852 -118.4805 118.7106 -169.9904 -48.1035 69.9111 -55.4125 66.4744 -175.5111 -75.082 46.8048 164.8194 32.155 154.0418 -87.9436 169.9719 -69.9557 48.0826 55.4185 175.4909 -66.4708 74.9994 -164.9281 -46.8899 -32.1845 87.888 -154.0738 -45.0512 -168.987 75.8211 -168.7725 67.2917 -47.9002 75.0554 -48.8804 -164.0723 -62.3256 58.2245 178.0341 60.7207 -178.7291 -58.9195 178.3244 -61.1254 58.6842 177.9509 -63.4333 58.3574 56.7071 175.3229 -62.8864 -60.7844 57.8314 179.6221 45.1154 169.0427 -75.7635 -74.9822 48.945 164.1389 168.8483 -67.2245 47.9694 63.6331 -177.766 -58.1706 -175.1491 -56.5482 63.0472 -57.6615 60.9394 -179.4651 62.3635 -178.005 -58.1947 -60.6736 58.958 178.7683 -178.2601 -58.6285 61.1818 60.7259 -178.0742 -61.919 -175.8132 -54.6132 61.5419 -60.5533 60.6467 176.8019 -60.7649 178.0375 61.8776 175.7861 54.5885 -61.5715 60.5218 -60.6758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 5 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 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. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 1 No pseudopotential on this center. 49 49 49 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2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 6 H 1S 2S 3PX 3PY 3PZ 7 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 8 H 1S 2S 3PX 3PY 3PZ 9 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 10 H 1S 2S 3PX 3PY 3PZ 11 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 12 H 1S 2S 3PX 3PY 3PZ 13 H 1S 2S 3PX 3PY 3PZ 14 H 1S 2S 3PX 3PY 3PZ 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 16 H 1S 2S 3PX 3PY 3PZ 17 H 1S 2S 3PX 3PY 3PZ 18 H 1S 2S 3PX 3PY 3PZ 19 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 20 H 1S 2S 3PX 3PY 3PZ 21 H 1S 2S 3PX 3PY 3PZ 22 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 25 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 26 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 27 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 28 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 29 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 30 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 31 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 32 H 1S 2S 3PX 3PY 3PZ 33 H 1S 2S 3PX 3PY 3PZ 34 H 1S 2S 3PX 3PY 3PZ 35 H 1S 2S 3PX 3PY 3PZ 36 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 43 H 1S 2S 3PX 3PY 3PZ 44 H 1S 2S 3PX 3PY 3PZ 45 H 1S 2S 3PX 3PY 3PZ 46 H 1S 2S 3PX 3PY 3PZ 47 H 1S 2S 3PX 3PY 3PZ 48 H 1S 2S 3PX 3PY 3PZ 49 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 1 H 1S|2S|3PX|3PY|3PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 H 1S|2S|3PX|3PY|3PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|10 H 1S|2S|3PX|3PY|3PZ|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 H 1S|2S|3PX|3PY|3PZ|13 H 1S|2S|3PX|3PY|3PZ|14 H 1S|2S|3PX|3PY|3PZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 H 1S|2S|3PX|3PY|3PZ|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|29 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|30 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|31 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ|36 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|43 H 1S|2S|3PX|3PY|3PZ|44 H 1S|2S|3PX|3PY|3PZ|45 H 1S|2S|3PX|3PY|3PZ|46 H 1S|2S|3PX|3PY|3PZ|47 H 1S|2S|3PX|3PY|3PZ|48 H 1S|2S|3PX|3PY|3PZ|49 H 1S|2S|3PX|3PY|3PZ 0.53304 0.32848 0.00695 0.00200 0.00305 1.99655 0.67830 0.73129 0.74314 0.58662 0.48880 0.25830 0.19683 0.40257 0.00328 0.00405 0.00644 0.01193 0.00954 1.99664 0.67654 0.73733 0.72913 0.58896 0.51590 0.21020 0.28772 0.41385 0.00285 0.00612 0.00461 0.01081 0.01152 1.99652 0.67764 0.73841 0.73462 0.59106 0.50072 0.23395 0.24787 0.39438 0.00432 0.00518 0.00428 0.00924 0.01220 1.99719 0.67495 0.74243 0.75105 0.56206 0.54177 0.16065 0.16541 0.35042 0.00377 0.00526 0.00534 0.00920 0.00768 0.53322 0.34077 0.00251 0.00651 0.00344 1.99654 0.67705 0.74745 0.72825 0.59165 0.48420 0.19592 0.24650 0.40772 0.00290 0.00634 0.00439 0.00994 0.01054 0.53289 0.32673 0.00421 0.00529 0.00258 1.99669 0.67615 0.66931 0.75306 0.60991 0.43825 0.12469 0.17149 0.37075 0.00513 0.00835 0.00735 0.01716 0.01864 0.53090 0.33873 0.00254 0.00634 0.00335 1.99639 0.65742 0.70027 0.67807 0.70469 0.55693 0.30239 0.26207 0.29980 0.01192 0.00534 0.00673 0.01530 0.00666 0.52738 0.32392 0.00208 0.00223 0.00675 0.52941 0.33050 0.00658 0.00195 0.00225 0.52776 0.35605 0.00247 0.00632 0.00202 1.99639 0.65742 0.73043 0.72211 0.63045 0.55693 0.35029 0.33925 0.17468 0.01312 0.00792 0.01220 0.00800 0.00471 0.52772 0.35593 0.00285 0.00604 0.00191 0.52940 0.33051 0.00657 0.00233 0.00189 0.52738 0.32405 0.00351 0.00475 0.00280 1.99718 0.75233 0.80309 0.94950 0.74854 0.85268 0.41725 0.58615 0.34149 0.01002 0.00840 0.00816 0.00847 0.00513 0.52652 0.49791 0.00162 0.00616 0.00065 0.47991 0.41284 0.00075 0.01069 0.00095 1.99750 0.55426 0.25504 0.55540 0.57721 0.38560 0.11248 0.13410 0.11784 0.01337 0.00827 0.01334 0.00776 0.01138 1.99764 0.63977 0.66768 0.67239 0.72344 0.57254 0.24193 0.21295 0.29182 0.00683 0.00764 0.00672 0.00709 0.01083 1.99764 0.63975 0.66014 0.70441 0.69893 0.57263 0.23188 0.26196 0.25287 0.00944 0.00525 0.00796 0.00699 0.00947 1.99690 0.64991 0.68966 0.69006 0.70047 0.57552 0.29440 0.25486 0.31045 0.00839 0.00575 0.00825 0.00690 0.00918 1.99660 0.65109 0.70194 0.69749 0.69829 0.59892 0.33016 0.30313 0.33378 0.00784 0.00693 0.00429 0.00393 0.00945 1.99663 0.64931 0.70162 0.70691 0.68775 0.60582 0.30396 0.34069 0.33730 0.00871 0.00610 0.00420 0.00254 0.01087 1.99690 0.64990 0.69611 0.69325 0.69083 0.57554 0.29659 0.29955 0.26357 0.00742 0.00617 0.01014 0.00714 0.00761 1.99663 0.64931 0.69073 0.69948 0.70606 0.60583 0.29076 0.34256 0.34863 0.00661 0.00324 0.00880 0.00491 0.00886 1.99660 0.65107 0.70620 0.70412 0.68741 0.59899 0.34153 0.33778 0.28786 0.00793 0.00330 0.00946 0.00327 0.00847 1.99687 0.64809 0.70487 0.69748 0.68975 0.57443 0.33319 0.28259 0.25731 0.00967 0.00585 0.00778 0.00350 0.01100 0.52996 0.36441 0.00241 0.00261 0.00618 0.52934 0.36105 0.00562 0.00281 0.00290 0.52619 0.35887 0.00515 0.00273 0.00362 0.52491 0.34986 0.00423 0.00483 0.00235 0.52608 0.35991 0.00275 0.00242 0.00609 0.52481 0.35254 0.00277 0.00261 0.00590 0.52489 0.34401 0.00418 0.00498 0.00237 0.52719 0.35325 0.00343 0.00526 0.00294 0.52996 0.36439 0.00243 0.00506 0.00371 0.52934 0.36105 0.00560 0.00291 0.00283 0.52491 0.34395 0.00465 0.00437 0.00251 0.52481 0.35253 0.00218 0.00479 0.00431 0.52719 0.35326 0.00233 0.00308 0.00622 0.52620 0.35888 0.00591 0.00324 0.00234 0.52607 0.35988 0.00242 0.00467 0.00416 0.52490 0.34975 0.00463 0.00454 0.00224 0.53127 0.34827 0.00450 0.00450 0.00217 0.52923 0.35656 0.00557 0.00307 0.00279 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 H C C C C H C H C H C H H H C H H H N H H B C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.126482 -0.117643 -0.192190 -0.150407 0.022806 0.113550 -0.109377 0.128310 0.133081 0.118144 -0.203979 0.137642 0.129310 0.105395 -0.203903 0.105541 0.129301 0.137504 -0.488391 -0.032863 0.094854 0.256433 -0.059267 -0.059319 -0.200707 -0.343834 -0.362414 -0.200715 -0.362420 -0.344000 -0.222376 0.094434 0.098280 0.103445 0.113818 0.102755 0.111364 0.119568 0.107923 0.094449 0.098283 0.119609 0.111386 0.107914 0.103433 0.102791 0.113932 0.109295 0.102772 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 68 69 70 71 72 73 74 75 76 77 O O O O O V V V V V -0.346333 -0.341301 -0.318234 -0.303011 -0.299322 0.068910 0.071651 0.090291 0.159140 0.162939 1.226163 1.432741 1.176154 1.258243 1.704996 1.323362 1.397191 1.119869 0.937944 0.937067 7.400170829341D+02 0.3141 -1.5993 0.5885 1.7329 -113.5989 -121.0200 -122.2201 -8.2002 5.0553 -1.4997 5.3474 -2.0737 -3.2737 -8.2002 5.0553 -1.4997 -1502.0987 -746.5918 149.8257 -531.3817 -290.3173 76.7507 -524.4832 -246.2137 47.9288 -2.7810 -14796.7682 -6509.2139 -1761.2261 -3677.2119 843.3464 -3488.2761 532.4104 686.5643 527.6517 -3696.4886 -2842.5404 -1375.1172 173.9023 225.5350 -1152.5149 0 -745.2741082 6.221E-9 2.397E-4 3.9756668,-1.5417297,-2.4339371,-6.0966516,3.7585177,-1.1150125 C01 [X(C17H30B1N1)] 0.1235944 -0.6292208 0.2315244 0.000000328 0.000000547 -0.000001748 -0.000000576 -0.000000051 -0.000001157 -0.000000258 0.000002839 -0.000000355 -0.000001119 0.000001152 -0.000001743 0.000002298 -0.000003219 0.000000651 0.000000246 0.000000423 -0.000002601 -0.000000304 0.000002116 -0.000000186 -0.000000219 0.000000221 -0.000000787 0.000000781 0.000001007 -0.000000098 -0.000000410 -0.000000334 0.000000238 -0.000001937 0.000001277 -0.000000765 0.000001181 -0.000001531 0.000000866 -0.000001110 -0.000000677 0.000001470 -0.000001757 -0.000000343 0.000000247 -0.000002835 0.000002661 -0.000000642 -0.000002723 -0.000000378 0.000001309 -0.000001940 -0.000000827 0.000000834 -0.000001421 0.000001085 0.000001122 0.000382254 0.000928191 -0.000179484 0.001416592 -0.001251201 0.000787939 -0.000122151 0.000068443 -0.000054677 -0.001677590 0.000253295 -0.000555479 0.000014955 -0.000004211 0.000003671 0.000001346 0.000000966 -0.000000370 0.000000682 -0.000002704 0.000000658 -0.000002687 0.000003277 0.000000106 -0.000006603 0.000002638 -0.000001561 -0.000000248 0.000000370 0.000000004 -0.000001544 -0.000000510 0.000000099 -0.000002156 0.000000058 -0.000000519 0.000002015 0.000000162 0.000000546 0.000001474 -0.000000668 0.000001182 0.000000880 -0.000000023 0.000001930 0.000001671 -0.000000523 0.000002557 0.000001116 -0.000000031 0.000000156 0.000001013 -0.000000998 0.000001055 0.000001353 0.000000292 0.000000392 0.000001053 -0.000000983 0.000000126 0.000000136 -0.000000919 -0.000001895 -0.000000112 -0.000000144 0.000000031 -0.000000333 -0.000000388 0.000000047 -0.000000434 0.000000959 -0.000000683 -0.000000587 0.000000679 -0.000001048 0.000000085 0.000000444 -0.000000485 -0.000000764 -0.000001121 -0.000000297 -0.000001299 -0.000000202 -0.000001424 -0.000000940 -0.000000749 0.000000266 0.000000628 -0.000000253 0.000000467 0.000001969 -0.000000114 0.000000034 228.99959999999987 AuxInfo=1/0/N:26,27,29,30,11,15,2,4,31,3,7,25,28,5,9,23,24,22,19;20;21/E:(1,2,3,4)(5,6)(12,13)(16,17);;/CRV:7.3,8.3,10.3,11.3,14.3,15.3;;/rA:49nHC3C3C3C3HC3HC3HCHHHCHHHNH0H0BCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;;s5;s22;s22;s23;s23;s23;s24;s24;s24;s25s28;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;/rC:.3039,.554,-1.0726;1.3286,.4161,-.7411;2.2278,1.4736,-.816;1.7475,-.8127,-.2418;3.5698,1.362,-.4033;1.8698,2.4199,-1.2109;3.0643,-.956,.1736;1.0582,-1.6488,-.1765;3.9665,.1092,.097;3.4048,-1.9108,.5658;6.0603,-1.0575,-.2604;5.9677,-.8013,-1.318;7.1197,-1.0207,.0136;5.7073,-2.093,-.1204;5.4333,-.3578,1.9682;5.0382,-1.3471,2.2539;6.4868,-.3153,2.2633;4.8871,.4061,2.5257;5.3249,-.0882,.5407;6.2263,2.419,.0191;6.0415,1.692,.1909;4.46,2.6805,-.5633;5.0377,3.0383,-2.0306;4.3087,3.8451,.5484;6.0667,4.1874,-1.9526;5.6987,1.8237,-2.7023;3.866,3.4711,-2.943;5.4085,4.9157,.3777;2.9235,4.5158,.3923;4.3742,3.2886,1.98;5.6324,5.3588,-1.0694;6.2935,4.5417,-2.9683;7.0125,3.791,-1.554;6.564,1.4689,-2.1313;4.9938,.9905,-2.798;6.0512,2.0827,-3.7092;4.2559,3.7506,-3.93;3.1528,2.6553,-3.0925;3.3136,4.3324,-2.5564;5.171,5.7844,1.0081;6.3578,4.5147,.7634;2.1122,3.8093,.5905;2.8301,5.3337,1.118;2.7605,4.9431,-.6012;5.3429,2.8196,2.186;4.2338,4.0925,2.7144;3.5939,2.5388,2.1507;6.4001,6.1406,-1.097;4.7197,5.8173,-1.4705; Gaussian 16 GINC-IRENE3275 ZOUBRITL Me_cycloMe2-TS1 DZ ES64L-G16RevC.01 16-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=6,CalcFC,TS,NoEigenTest,NoFreeze) Pop=(Regular,Orbitals=20) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.99959999999987 AuxInfo=1/0/N:26,27,29,30,11,15,2,4,31,3,7,25,28,5,9,23,24,22,19;20;21/E:(1,2,3,4)(5,6)(12,13)(16,17);;/CRV:7.3,8.3,10.3,11.3,14.3,15.3;;/rA:49nHC3C3C3C3HC3HC3HCHHHCHHHNH0H0BCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;;s5;s22;s22;s23;s23;s23;s24;s24;s24;s25s28;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;/rC:.3039,.554,-1.0726;1.3286,.4161,-.7411;2.2278,1.4736,-.816;1.7475,-.8127,-.2418;3.5698,1.362,-.4033;1.8698,2.4199,-1.2109;3.0643,-.956,.1736;1.0582,-1.6487,-.1765;3.9665,.1092,.097;3.4048,-1.9108,.5658;6.0603,-1.0575,-.2604;5.9677,-.8013,-1.318;7.1197,-1.0207,.0136;5.7073,-2.093,-.1204;5.4333,-.3578,1.9682;5.0382,-1.3471,2.2539;6.4868,-.3153,2.2633;4.8871,.4061,2.5257;5.3249,-.0882,.5407;6.2263,2.419,.0191;6.0415,1.692,.1909;4.46,2.6805,-.5633;5.0377,3.0383,-2.0306;4.3087,3.8451,.5484;6.0667,4.1874,-1.9526;5.6987,1.8237,-2.7023;3.866,3.4711,-2.943;5.4085,4.9157,.3777;2.9235,4.5158,.3923;4.3742,3.2886,1.98;5.6324,5.3588,-1.0694;6.2935,4.5417,-2.9683;7.0125,3.791,-1.554;6.564,1.4689,-2.1313;4.9938,.9905,-2.798;6.0512,2.0827,-3.7092;4.2559,3.7506,-3.93;3.1528,2.6553,-3.0925;3.3136,4.3324,-2.5564;5.171,5.7844,1.0081;6.3578,4.5147,.7634;2.1122,3.8093,.5905;2.8301,5.3337,1.118;2.7605,4.9431,-.6012;5.3429,2.8196,2.186;4.2338,4.0925,2.7144;3.5939,2.5388,2.1507;6.4001,6.1406,-1.097;4.7197,5.8173,-1.4705; NProcShared=64 Mem=60GB OldChk=Me_cycloMe2-TS1_init_DZ.chk Chk=Me_cycloMe2-TS1_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/5=1,6=300,8=6,10=4,11=1,18=20,26=3,29=2002,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=2,72=13,74=-58,116=-2,140=1/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/28=1,96=20/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,6=300,8=6,10=4,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/5=1,6=300,8=6,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 Me_cycloMe2-TS1 DZ Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_cycloMe2-TS1_DZ.chk" Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 19 20 20 21 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 21 22 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 31 40 41 42 43 44 45 46 47 48 49 1.0858 1.3901 1.391 1.4084 1.0861 1.3881 1.0856 1.4061 1.5989 1.3981 1.0869 1.4425 1.0921 1.0949 1.1029 1.4567 1.1029 1.0949 1.0921 1.4568 1.9507 0.7696 1.8781 2.0118 1.617 1.6171 1.5444 1.5374 1.5469 1.5444 1.5469 1.5373 1.53 1.0993 1.1003 1.0957 1.0956 1.0978 1.0974 1.0939 1.0938 1.5299 1.0993 1.1003 1.0939 1.0974 1.0938 1.0957 1.0978 1.0955 1.096 1.0974 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 9 11 11 15 19 5 5 5 5 20 20 21 21 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 31 31 32 23 23 23 34 34 35 23 23 23 37 37 38 24 24 24 31 31 40 24 24 24 42 42 43 24 24 24 45 45 46 25 25 25 28 28 48 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 21 15 21 21 22 20 21 23 24 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 31 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 28 48 49 48 49 49 119.8317 120.4003 119.7679 122.7051 117.9793 119.3156 118.9703 120.711 120.3187 116.34 115.8395 127.8204 121.1376 119.7244 119.138 121.079 119.8062 119.1148 108.4492 108.4213 109.4889 108.0299 109.1775 113.1633 108.0416 108.4214 113.1546 108.4485 109.1817 109.4829 113.4115 113.3777 99.5493 112.2158 108.855 108.4987 103.11 112.1973 89.714 118.1772 118.2277 88.6332 88.5719 99.673 99.769 119.8599 110.9106 112.041 109.0556 108.8718 109.0421 106.7976 110.8928 109.0666 112.0583 109.0242 108.8741 106.8025 114.1854 109.3089 108.8374 110.1908 108.1035 105.8683 111.5703 111.2478 110.6341 107.8983 107.5091 107.8119 109.4294 111.4579 113.2283 107.3776 107.264 107.8352 114.1779 109.3036 108.8442 110.1915 108.1086 105.8693 111.4593 109.4252 113.2327 107.3669 107.8419 107.2655 111.5697 110.6355 111.2524 107.5018 107.9024 107.8094 111.458 109.4399 110.1794 109.4439 110.1837 105.9829 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A101 A102 19 19 21 21 20 20 3 3 -1 -2 172.0627 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.8993 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 3 9 9 9 9 4 4 10 10 5 5 5 7 7 7 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 9 11 15 19 19 19 5 5 5 20 20 20 21 21 21 24 24 24 5 5 5 20 20 20 21 21 21 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 25 25 25 27 27 27 22 22 22 25 25 25 26 26 26 22 22 22 29 29 29 30 30 30 22 22 22 28 28 28 30 30 30 22 22 22 28 28 28 29 29 29 23 23 23 32 32 32 33 33 33 24 24 24 40 40 40 41 41 41 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 19 19 19 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 22 22 22 22 22 22 22 22 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 5 6 5 6 7 8 7 8 9 22 9 22 9 10 9 10 7 19 7 19 20 21 23 24 20 21 23 24 5 19 5 19 11 15 21 11 15 21 9 15 21 9 15 21 9 15 21 9 11 21 9 11 21 9 11 21 22 22 22 5 23 24 25 26 27 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 31 40 41 31 40 41 31 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 28 48 49 28 48 49 28 48 49 25 48 49 25 48 49 25 48 49 -179.9938 -0.0191 0.0014 179.9761 179.9943 -0.0029 -0.0009 -179.9981 0.0052 179.9419 -179.9691 -0.0325 -0.0066 -179.9968 179.9907 0.0005 -0.0126 179.9911 -179.9404 0.0632 179.891 179.9733 -79.194 79.0262 -0.1808 -0.0986 100.7342 -101.0456 0.0137 -179.99 -179.9961 0.0003 -115.4433 115.0603 0.0213 64.5603 -64.936 -179.9751 51.1785 -178.7388 -58.6308 169.7664 -60.1509 59.9571 -69.8867 60.1961 -179.6959 69.8374 -60.2627 179.4225 -169.8037 60.0962 -60.2186 -51.2177 178.6822 58.3674 -0.07 118.8253 -118.7929 0.0852 -118.4805 118.7106 -169.9904 -48.1035 69.9111 -55.4125 66.4744 -175.5111 -75.082 46.8048 164.8194 32.155 154.0418 -87.9436 169.9719 -69.9557 48.0826 55.4185 175.4909 -66.4708 74.9994 -164.9281 -46.8899 -32.1845 87.888 -154.0738 -45.0512 -168.987 75.8211 -168.7725 67.2917 -47.9002 75.0554 -48.8804 -164.0723 -62.3256 58.2245 178.0341 60.7207 -178.7291 -58.9195 178.3244 -61.1254 58.6842 177.9509 -63.4333 58.3574 56.7071 175.3229 -62.8864 -60.7844 57.8314 179.6221 45.1154 169.0427 -75.7635 -74.9822 48.945 164.1389 168.8483 -67.2245 47.9694 63.6331 -177.766 -58.1706 -175.1491 -56.5482 63.0472 -57.6615 60.9394 -179.4651 62.3635 -178.005 -58.1947 -60.6736 58.958 178.7683 -178.2601 -58.6285 61.1818 60.7259 -178.0742 -61.919 -175.8132 -54.6132 61.5419 -60.5533 60.6467 176.8019 -60.7649 178.0375 61.8776 175.7861 54.5885 -61.5715 60.5218 -60.6758 -176.8358 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 7 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00374 0.00098 0.00253 0.00280 0.00321 0.00362 0.00412 0.00436 0.00573 0.00639 0.00649 0.00825 0.00972 0.01307 0.01391 0.01505 0.01735 0.01805 0.01817 0.02001 0.02123 0.02205 0.02271 0.02379 0.02536 0.02698 0.02730 0.02877 0.02924 0.03310 0.03847 0.03951 0.04014 0.04233 0.04475 0.04591 0.04674 0.04682 0.04744 0.04754 0.04803 0.04860 0.04882 0.04891 0.04903 0.04973 0.04994 0.05058 0.05220 0.05329 0.05638 0.06256 0.06430 0.07273 0.07528 0.08100 0.08329 0.09491 0.09928 0.10767 0.10996 0.11216 0.11892 0.12005 0.12037 0.12380 0.12430 0.12441 0.12665 0.12986 0.13077 0.13353 0.13595 0.14144 0.14554 0.14612 0.14865 0.15021 0.15194 0.15518 0.15676 0.15728 0.16533 0.16939 0.17278 0.17495 0.18153 0.18661 0.18927 0.19283 0.19718 0.20118 0.21436 0.23937 0.24623 0.25473 0.25917 0.26704 0.27143 0.27299 0.27707 0.28019 0.28617 0.30229 0.31306 0.31696 0.31845 0.32580 0.32749 0.33254 0.33345 0.33518 0.33539 0.33560 0.33665 0.33742 0.33772 0.34038 0.34097 0.34113 0.34200 0.34226 0.34513 0.34586 0.34611 0.34739 0.34976 0.35053 0.35233 0.35396 0.36395 0.36598 0.36640 0.36837 0.37156 0.38175 0.39800 0.42855 0.47931 0.48725 0.51883 8.338183833e-11 0.00000000e+00 Linear search 1 2 0.00003729 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 2.05183 2.62719 2.62893 2.66047 2.05221 2.62340 2.05137 2.65734 3.02473 2.64109 2.05401 2.72730 2.06363 2.06884 2.08326 2.75418 2.08326 2.06885 2.06364 2.75423 3.54118 1.46892 3.38304 3.67078 3.06221 3.06236 2.91831 2.90511 2.92103 2.91825 2.92114 2.90506 2.89131 2.07762 2.07972 2.07119 2.07052 2.07463 2.07410 2.06736 2.06679 2.89126 2.07763 2.07973 2.06730 2.07413 2.06679 2.07119 2.07464 2.07051 2.07120 2.07365 2.09140 2.10058 2.09120 2.14094 2.06031 2.08193 2.07681 2.10663 2.09974 2.02950 2.03304 2.22064 2.11181 2.09047 2.08091 2.11611 2.08555 2.08153 1.89374 1.89299 1.91040 1.88669 1.90547 1.97296 1.88681 1.89302 1.97290 1.89372 1.90549 1.91031 1.97989 1.97954 1.70448 1.95905 1.91324 1.90981 1.88269 1.94309 1.53143 2.05905 2.05968 1.56855 1.56805 1.77046 1.77167 2.08767 1.93046 1.95254 1.91210 1.89846 1.90461 1.86402 1.93022 1.91228 1.95284 1.90430 1.89848 1.86406 1.99315 1.90876 1.89872 1.92316 1.88598 1.84820 1.94707 1.94169 1.93232 1.88317 1.87541 1.88135 1.91180 1.94468 1.97593 1.87381 1.87196 1.88150 1.99305 1.90865 1.89884 1.92317 1.88607 1.84820 1.94476 1.91170 1.97606 1.87359 1.88158 1.87198 1.94710 1.93229 1.94178 1.87532 1.88324 1.88127 1.94542 1.91004 1.92294 1.91010 1.92306 1.84980 3.05470 3.14026 -3.14151 -0.00024 0.00001 3.14129 3.14156 -0.00001 0.00003 -3.14154 0.00001 3.14091 -3.14126 -0.00036 -0.00010 -3.14156 3.14147 0.00000 -0.00009 3.14151 -3.14090 0.00070 3.14075 -3.14158 -1.36550 1.36412 -0.00163 -0.00077 1.77530 -1.77826 0.00013 -3.14146 -3.14159 0.00000 -2.01271 2.00848 -0.00009 1.12888 -1.13312 3.14150 0.89268 -3.11820 -0.99203 2.96323 -1.04764 1.07852 -1.21938 1.05293 -3.10409 1.21946 -1.05303 3.10204 -2.96301 1.04768 -1.08044 -0.89253 3.11816 0.99004 -0.00034 2.06433 -2.06345 0.00056 -2.06065 2.06250 -2.97502 -0.85568 1.20795 -0.98102 1.13832 -3.08124 -1.34217 0.77717 2.84080 0.58533 2.70467 -1.51489 2.97478 -1.20861 0.85537 0.98092 3.08072 -1.13849 1.34112 -2.84227 -0.77829 -0.58572 1.51408 -2.70513 -0.79843 -2.96239 1.30973 -2.94942 1.16980 -0.84126 1.30626 -0.85770 -2.86876 -1.08289 1.02100 3.11263 1.05482 -3.12448 -1.03286 3.10825 -1.07105 1.02058 3.10638 -1.10609 1.01813 0.99049 3.06119 -1.09777 -1.05890 1.01181 3.13604 0.79928 2.96309 -1.30902 -1.30529 0.85853 2.86960 2.95050 -1.16887 0.84221 1.10917 -3.10359 -1.01531 -3.05849 -0.98807 1.10022 -1.00922 1.06121 -3.13369 1.08278 -3.11284 -1.02127 -1.05483 1.03273 3.12430 -3.10794 -1.02037 1.07120 1.06106 -3.10683 -1.07953 -3.06591 -0.95061 1.07669 -1.05417 1.06114 3.08843 -1.06158 3.10634 1.07894 3.06560 0.95033 -1.07707 1.05380 -1.06146 -3.08886 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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-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 -0.00003 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00008 -0.00005 -0.00011 -0.00008 -0.00005 -0.00011 -0.00008 -0.00005 -0.00010 0.00006 0.00003 0.00006 0.00006 0.00003 0.00006 0.00006 0.00003 0.00006 -0.00003 -0.00001 -0.00003 0.00003 0.00004 0.00002 0.00001 0.00002 0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 2.05183 2.62719 2.62893 2.66047 2.05221 2.62340 2.05137 2.65733 3.02472 2.64109 2.05401 2.72730 2.06363 2.06884 2.08326 2.75418 2.08326 2.06885 2.06364 2.75424 3.54091 1.46899 3.38287 3.67092 3.06221 3.06236 2.91831 2.90511 2.92103 2.91825 2.92114 2.90506 2.89131 2.07762 2.07971 2.07119 2.07052 2.07463 2.07410 2.06736 2.06679 2.89126 2.07763 2.07973 2.06730 2.07413 2.06679 2.07119 2.07464 2.07051 2.07120 2.07365 2.09140 2.10058 2.09120 2.14094 2.06031 2.08193 2.07681 2.10663 2.09974 2.02950 2.03305 2.22064 2.11180 2.09048 2.08091 2.11612 2.08555 2.08152 1.89374 1.89299 1.91040 1.88669 1.90547 1.97295 1.88682 1.89302 1.97290 1.89372 1.90549 1.91031 1.97990 1.97955 1.70449 1.95906 1.91324 1.90976 1.88273 1.94303 1.53137 2.05905 2.05968 1.56858 1.56806 1.77049 1.77170 2.08767 1.93046 1.95254 1.91210 1.89846 1.90461 1.86402 1.93022 1.91229 1.95284 1.90429 1.89849 1.86406 1.99315 1.90876 1.89872 1.92316 1.88599 1.84820 1.94706 1.94169 1.93232 1.88317 1.87541 1.88135 1.91180 1.94468 1.97593 1.87380 1.87196 1.88150 1.99305 1.90865 1.89885 1.92316 1.88607 1.84820 1.94476 1.91170 1.97606 1.87359 1.88157 1.87198 1.94709 1.93229 1.94178 1.87532 1.88324 1.88127 1.94543 1.91004 1.92294 1.91010 1.92306 1.84980 3.05455 3.14027 -3.14152 -0.00024 0.00001 3.14129 3.14155 -0.00001 0.00003 -3.14154 0.00002 3.14091 -3.14125 -0.00036 -0.00010 -3.14156 3.14147 0.00000 -0.00009 3.14150 -3.14090 0.00070 3.14072 3.14159 -1.36552 1.36410 -0.00166 -0.00079 1.77528 -1.77827 0.00013 -3.14146 -3.14159 0.00000 -2.01271 2.00845 -0.00007 1.12888 -1.13314 3.14152 0.89260 -3.11825 -0.99214 2.96315 -1.04769 1.07842 -1.21945 1.05289 -3.10419 1.21952 -1.05300 3.10209 -2.96295 1.04771 -1.08038 -0.89247 3.11820 0.99010 -0.00038 2.06432 -2.06348 0.00059 -2.06061 2.06251 -2.97501 -0.85566 1.20796 -0.98105 1.13829 -3.08127 -1.34221 0.77714 2.84076 0.58534 2.70469 -1.51488 2.97476 -1.20863 0.85535 0.98096 3.08076 -1.13845 1.34116 -2.84223 -0.77826 -0.58573 1.51406 -2.70515 -0.79842 -2.96237 1.30975 -2.94941 1.16982 -0.84125 1.30627 -0.85769 -2.86875 -1.08288 1.02100 3.11263 1.05483 -3.12448 -1.03285 3.10826 -1.07104 1.02058 3.10640 -1.10608 1.01815 0.99050 3.06121 -1.09775 -1.05888 1.01183 3.13605 0.79928 2.96308 -1.30903 -1.30529 0.85852 2.86959 2.95050 -1.16888 0.84220 1.10918 -3.10358 -1.01530 -3.05849 -0.98806 1.10022 -1.00921 1.06122 -3.13368 1.08278 -3.11284 -1.02127 -1.05483 1.03273 3.12430 -3.10793 -1.02037 1.07120 1.06104 -3.10684 -1.07955 -3.06593 -0.95063 1.07666 -1.05419 1.06112 3.08841 -1.06156 3.10635 1.07896 3.06562 0.95035 -1.07705 1.05382 -1.06145 -3.08884 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000001 0.000238 0.000037 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.355319e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 19 20 20 21 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 21 22 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 31 40 41 42 43 44 45 46 47 48 49 1.0858 1.3902 1.3912 1.4079 1.086 1.3882 1.0855 1.4062 1.6006 1.3976 1.0869 1.4432 1.092 1.0948 1.1024 1.4574 1.1024 1.0948 1.092 1.4575 1.8739 0.7773 1.7902 1.9425 1.6205 1.6205 1.5443 1.5373 1.5457 1.5443 1.5458 1.5373 1.53 1.0994 1.1005 1.096 1.0957 1.0978 1.0976 1.094 1.0937 1.53 1.0994 1.1005 1.094 1.0976 1.0937 1.096 1.0979 1.0957 1.096 1.0973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 9 11 11 15 19 5 5 5 5 20 20 21 21 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 31 31 32 23 23 23 34 34 35 23 23 23 37 37 38 24 24 24 31 31 40 24 24 24 42 42 43 24 24 24 45 45 46 25 25 25 28 28 48 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 21 15 21 21 22 20 21 23 24 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 31 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 28 48 49 48 49 49 119.8287 120.3545 119.8168 122.6668 118.0473 119.2859 118.9926 120.701 120.3064 116.2819 116.4848 127.2333 120.9976 119.7753 119.2271 121.2443 119.493 119.2627 108.5031 108.4601 109.4581 108.0993 109.1755 113.0421 108.1063 108.4619 113.039 108.502 109.1763 109.4529 113.4395 113.4193 97.6593 112.2455 109.6205 109.424 107.87 111.3308 87.7444 117.9749 118.0109 89.8711 89.8424 101.44 101.5095 119.6146 110.6071 111.8725 109.5553 108.7736 109.1261 106.8005 110.5934 109.5657 111.8894 109.1082 108.7752 106.8028 114.1989 109.3638 108.7885 110.1891 108.0588 105.894 111.5587 111.2509 110.7135 107.8978 107.4528 107.7936 109.5381 111.4219 113.2127 107.3611 107.2555 107.8021 114.1932 109.3577 108.7957 110.1894 108.0637 105.894 111.4267 109.5322 113.22 107.3487 107.8063 107.2564 111.5604 110.7118 111.256 107.4481 107.9016 107.7891 111.4643 109.4371 110.1765 109.4406 110.1833 105.9857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A101 19 21 20 3 -1 175.0217 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 3 9 9 9 9 4 4 10 10 5 5 5 7 7 7 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 9 11 15 19 19 19 5 5 5 20 20 20 21 21 21 24 24 24 5 5 5 20 20 20 21 21 21 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 25 25 25 27 27 27 22 22 22 25 25 25 26 26 26 22 22 22 29 29 29 30 30 30 22 22 22 28 28 28 30 30 30 22 22 22 28 28 28 29 29 29 23 23 23 32 32 32 33 33 33 24 24 24 40 40 40 41 41 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 19 19 19 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 22 22 22 22 22 22 22 22 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 5 6 5 6 7 8 7 8 9 22 9 22 9 10 9 10 7 19 7 19 20 21 23 24 20 21 23 24 5 19 5 19 11 15 21 11 15 21 9 15 21 9 15 21 9 15 21 9 11 21 9 11 21 9 11 21 22 22 22 5 23 24 25 26 27 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 31 40 41 31 40 41 31 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 28 48 49 28 48 49 28 48 49 25 48 49 25 48 49 25 48 -179.9955 -0.0137 0.0008 179.9827 179.9979 -0.0005 0.0015 -179.9969 0.0008 179.9609 -179.9808 -0.0207 -0.0056 -179.9982 179.9928 0.0002 -0.0049 179.995 -179.9601 0.0399 179.9516 180.0009 -78.2377 78.1581 -0.0933 -0.044 101.7174 -101.8868 0.0075 -179.9924 -179.9999 0.0001 -115.32 115.0772 -0.0053 64.6799 -64.9228 179.9947 51.1466 -178.6596 -56.8393 169.7806 -60.0256 61.7947 -69.8651 60.3287 -177.851 69.87 -60.3342 177.7335 -169.7682 60.0276 -61.9047 -51.1381 178.6577 56.7254 -0.0198 118.2773 -118.2269 0.0322 -118.0665 118.1723 -170.4562 -49.0268 69.2102 -56.2084 65.221 -176.5421 -76.9007 44.5287 162.7657 33.5371 154.9665 -86.7966 170.4424 -69.248 49.009 56.2028 176.5123 -65.2306 76.8405 -162.85 -44.5929 -33.5594 86.7502 -154.9928 -45.7464 -169.7325 75.0421 -168.9891 67.0248 -48.2006 74.8435 -49.1426 -164.368 -62.0448 58.499 178.3404 60.4365 -179.0197 -59.1783 178.0896 -61.3667 58.4747 177.9827 -63.3744 58.3346 56.7506 175.3935 -62.8975 -60.6703 57.9726 179.6816 45.7951 169.7728 -75.0012 -74.7875 49.1901 164.4161 169.0511 -66.9712 48.2548 63.5507 -177.8227 -58.1727 -175.2388 -56.6122 63.0377 -57.824 60.8027 -179.5474 62.0388 -178.3524 -58.5146 -60.4375 59.1713 179.0092 -178.0717 -58.4629 61.375 60.794 -178.008 -61.8527 -175.6638 -54.4658 61.6896 -60.3992 60.7988 176.9541 -60.8238 177.9803 61.819 175.646 54.45 -61.7113 60.3785 -60.8174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 5 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 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. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 1 No pseudopotential on this center. 49 49 49 1.00e+00 60 F 0.000000 1.085764 0.000000 2.147810 1.390149 0.000000 2.154578 1.390975 2.405703 0.000000 3.430300 2.455983 1.408398 2.841819 0.000000 2.439861 2.128078 1.086071 3.376912 2.158936 0.000000 3.384234 2.394201 2.753533 1.388140 2.441639 3.839290 0.000000 2.494817 2.157675 3.394983 1.085555 3.927345 4.275794 2.150990 0.000000 3.870530 2.784888 2.391283 2.426665 1.406144 3.383176 1.398094 3.409345 0.000000 4.286641 3.381326 3.840421 2.145827 3.417293 4.926218 1.086930 2.475078 2.148475 0.000000 6.032680 4.979175 4.626367 4.319768 3.475236 5.527727 3.028997 5.037606 2.423408 2.909038 0.000000 5.828908 4.830812 4.406159 4.355265 3.356591 5.213470 3.267822 5.111178 2.614588 3.368695 1.092120 0.000000 7.079225 6.014294 5.553424 5.382301 4.295718 6.395166 4.059128 6.096936 3.350567 3.859820 1.094903 1.774365 0.000000 6.091848 5.084746 5.031059 4.163412 4.072630 6.023424 2.892209 4.670616 2.815576 2.409503 1.102928 1.780574 1.778426 0.000000 6.032335 4.978784 4.623941 4.321551 3.471989 5.524531 3.031603 5.040601 2.422966 2.914365 2.418483 3.358721 2.665271 2.729100 0.000000 6.090494 5.083386 5.027824 4.164462 4.068993 6.019448 2.894314 4.673154 2.814533 2.415720 2.729485 3.730969 3.075418 2.577066 1.102928 0.000000 7.079064 6.014098 5.551697 5.383671 4.293433 6.392793 4.060946 6.099246 3.350357 3.863485 2.664912 3.651202 2.441157 3.074074 1.094908 1.778561 0.000000 5.828868 4.830664 4.402048 4.359029 3.350868 5.207799 3.272651 5.117091 2.614176 3.377375 3.358660 4.171241 3.651133 3.730938 1.092125 1.780578 1.774365 0.000000 5.312780 4.227045 3.724449 3.732901 2.464679 4.614727 2.449110 4.599355 1.442530 2.647531 1.456744 2.091980 2.090171 2.145353 1.456778 2.145278 2.090256 2.091938 0.000000 6.304401 5.345798 4.192749 5.529156 2.890143 4.526763 4.627454 6.579848 3.232323 5.196904 3.491719 3.496481 3.553849 4.543946 3.484098 4.537638 3.546983 3.482622 2.714948 0.000000 5.984335 4.970778 3.950433 4.989903 2.563509 4.460688 3.984515 6.010748 2.611440 4.480348 2.786374 2.915286 2.924479 3.812479 2.780385 3.807763 2.919328 2.904754 1.950667 0.769574 0.000000 4.696245 3.868445 2.550108 4.434308 1.598902 2.682559 3.964247 5.519425 2.700181 4.844444 4.077444 3.868584 4.594098 4.953629 4.072744 4.949026 4.590493 3.859699 3.103630 1.878142 2.011766 0.000000 5.431307 4.721941 3.437933 5.371740 2.759147 3.330156 4.970693 6.422062 3.775430 5.822533 4.577697 4.014446 4.998895 5.516153 5.261224 6.130997 5.637743 5.264121 4.058207 2.448929 2.784798 1.617009 0.000000 5.431144 4.722454 3.437342 5.373856 2.759953 3.327786 4.973856 6.424402 3.778520 5.826458 5.268542 5.274918 5.644761 6.137112 4.576551 5.513596 4.999371 4.008829 4.062416 2.447662 2.786791 1.617101 2.798841 0.000000 6.869213 6.175778 4.836708 6.825180 4.076496 4.613869 6.323784 7.893045 5.024285 7.114554 5.511193 5.029945 5.665628 6.552115 6.036006 7.027383 6.182658 5.978746 5.004788 2.653356 3.289752 2.604328 1.544401 3.076213 0.000000 5.776881 4.992585 3.965873 5.349461 3.167165 4.152119 4.789377 6.322328 3.711651 5.467126 3.794132 2.979882 4.181650 4.691191 5.161715 5.920714 5.463896 5.477286 3.783165 2.835290 2.916450 2.616106 1.537368 4.072531 2.506915 0.000000 4.969563 4.540910 3.346342 5.489577 3.314516 2.844272 5.473169 6.461433 4.533687 6.441255 5.702659 5.031112 6.285287 6.505190 6.421619 7.183151 6.950652 6.351672 5.189729 3.930890 4.209463 2.576989 1.546887 3.539173 2.517325 2.476061 0.000000 6.869158 6.176082 4.836296 6.826480 4.076727 4.612475 6.325666 7.894571 5.025954 7.117013 6.042450 5.989364 6.188798 7.032735 5.508205 6.548300 5.664049 5.022180 5.007247 2.651543 3.290553 2.604097 3.076000 1.544365 2.528658 4.373941 3.936148 0.000000 4.970333 4.542651 3.346461 5.493396 3.316193 2.841344 5.477978 6.465624 4.537945 6.446954 6.428644 6.361161 6.957328 7.189502 5.703929 6.504725 6.287881 5.029585 5.194753 3.929941 4.211484 2.577288 3.538850 1.546947 3.935286 4.952403 3.619944 2.517065 0.000000 5.776209 4.993183 3.964703 5.353178 3.168494 4.148307 4.795412 6.326470 3.717576 5.474877 5.172144 5.490324 5.474900 5.928811 3.797166 4.691069 4.187071 2.978228 3.791879 2.834028 2.920622 2.616419 4.072800 1.537330 4.374705 5.081803 4.952538 2.506891 2.476159 0.000000 7.174947 6.562114 5.172098 7.339265 4.546727 4.776443 6.929476 8.415862 5.629747 7.777159 6.481283 6.174280 6.639498 7.512398 6.476639 7.507826 6.635714 6.165225 5.688328 3.190581 3.898879 2.967184 2.581102 2.580937 1.529970 3.894593 3.192795 1.529939 3.191538 3.894600 0.000000 7.441200 6.828746 5.529551 7.534558 4.910027 5.211493 7.108068 8.574635 5.870100 7.903793 6.224042 5.601607 6.365103 7.243888 7.008159 7.970301 7.141256 7.018924 5.889594 3.665317 4.262013 3.551049 2.171745 4.097827 1.099325 2.795026 2.653264 3.481205 4.759383 5.453408 2.170335 0.000000 7.464266 6.660141 5.367318 7.115853 4.367634 5.333335 6.411467 8.181771 5.055596 7.072460 5.107636 4.715554 5.061698 6.195156 5.666777 6.693149 5.631147 5.711298 4.720572 2.230453 2.897094 2.954654 2.166372 3.425483 1.100293 2.629580 3.454278 2.751270 4.586276 4.438741 2.144212 1.755171 0.000000 6.414550 5.518185 4.531267 5.654547 3.458683 4.877122 4.841546 6.622235 3.682506 5.355113 3.183842 2.484136 3.332797 4.179092 4.628307 5.430296 4.743640 5.062532 3.331588 2.375090 2.390703 2.890230 2.191508 4.232446 2.769427 1.095720 3.456436 4.417117 5.376403 5.000960 4.138486 3.196249 2.434441 0.000000 5.016278 4.242041 3.436968 4.508254 2.810778 3.784348 4.042620 5.415436 3.195846 4.717851 3.430991 2.519897 4.058312 4.145740 4.972734 5.566758 5.436138 5.356777 3.524250 3.390555 3.244004 2.852201 2.187352 4.451582 3.476484 1.095556 2.728825 5.066005 5.185779 5.338071 4.741097 3.785407 3.669478 1.771635 0.000000 6.505387 5.821540 4.833232 6.239228 4.195916 4.882510 5.764714 7.164739 4.767399 6.420873 4.664328 3.747396 4.963120 5.516787 6.210568 6.953353 6.450712 6.560527 4.827242 3.747542 3.919668 3.575764 2.181321 4.926432 2.741465 1.097798 2.699979 5.014170 5.703085 6.052599 4.228091 2.579618 2.913256 1.769054 1.772343 0.000000 5.831070 5.464171 4.358352 6.381118 4.314364 3.854566 6.357055 7.312113 5.436976 7.279335 6.311952 5.520302 6.820513 7.125189 7.283863 8.052346 7.737336 7.297990 5.988876 4.609892 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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 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0|4D+1|4D-1|4D+2|4D-2|12 H 1S|2S|3PX|3PY|3PZ|13 H 1S|2S|3PX|3PY|3PZ|14 H 1S|2S|3PX|3PY|3PZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 H 1S|2S|3PX|3PY|3PZ|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|29 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|30 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|31 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ|36 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|43 H 1S|2S|3PX|3PY|3PZ|44 H 1S|2S|3PX|3PY|3PZ|45 H 1S|2S|3PX|3PY|3PZ|46 H 1S|2S|3PX|3PY|3PZ|47 H 1S|2S|3PX|3PY|3PZ|48 H 1S|2S|3PX|3PY|3PZ|49 H 1S|2S|3PX|3PY|3PZ 0.53304 0.32848 0.00695 0.00200 0.00305 1.99655 0.67830 0.73129 0.74314 0.58662 0.48880 0.25830 0.19683 0.40257 0.00328 0.00405 0.00644 0.01193 0.00954 1.99664 0.67654 0.73733 0.72913 0.58896 0.51590 0.21020 0.28772 0.41385 0.00285 0.00612 0.00461 0.01081 0.01152 1.99652 0.67764 0.73841 0.73462 0.59106 0.50072 0.23395 0.24787 0.39438 0.00432 0.00518 0.00428 0.00924 0.01220 1.99719 0.67495 0.74243 0.75105 0.56206 0.54177 0.16065 0.16541 0.35042 0.00377 0.00526 0.00534 0.00920 0.00768 0.53322 0.34077 0.00251 0.00651 0.00344 1.99654 0.67705 0.74745 0.72825 0.59165 0.48420 0.19592 0.24650 0.40772 0.00290 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0.63977 0.66768 0.67239 0.72344 0.57254 0.24193 0.21295 0.29182 0.00683 0.00764 0.00672 0.00709 0.01083 1.99764 0.63975 0.66014 0.70441 0.69893 0.57263 0.23188 0.26196 0.25287 0.00944 0.00525 0.00796 0.00699 0.00947 1.99690 0.64991 0.68966 0.69006 0.70047 0.57552 0.29440 0.25486 0.31045 0.00839 0.00575 0.00825 0.00690 0.00918 1.99660 0.65109 0.70194 0.69749 0.69829 0.59892 0.33016 0.30313 0.33378 0.00784 0.00693 0.00429 0.00393 0.00945 1.99663 0.64931 0.70162 0.70691 0.68775 0.60582 0.30396 0.34069 0.33730 0.00871 0.00610 0.00420 0.00254 0.01087 1.99690 0.64990 0.69611 0.69325 0.69083 0.57554 0.29659 0.29955 0.26357 0.00742 0.00617 0.01014 0.00714 0.00761 1.99663 0.64931 0.69073 0.69948 0.70606 0.60583 0.29076 0.34256 0.34863 0.00661 0.00324 0.00880 0.00491 0.00886 1.99660 0.65107 0.70620 0.70412 0.68741 0.59899 0.34153 0.33778 0.28786 0.00793 0.00330 0.00946 0.00327 0.00847 1.99687 0.64809 0.70487 0.69748 0.68975 0.57443 0.33319 0.28259 0.25731 0.00967 0.00585 0.00778 0.00350 0.01100 0.52996 0.36441 0.00241 0.00261 0.00618 0.52934 0.36105 0.00562 0.00281 0.00290 0.52619 0.35887 0.00515 0.00273 0.00362 0.52491 0.34986 0.00423 0.00483 0.00235 0.52608 0.35991 0.00275 0.00242 0.00609 0.52481 0.35254 0.00277 0.00261 0.00590 0.52489 0.34401 0.00418 0.00498 0.00237 0.52719 0.35325 0.00343 0.00526 0.00294 0.52996 0.36439 0.00243 0.00506 0.00371 0.52934 0.36105 0.00560 0.00291 0.00283 0.52491 0.34395 0.00465 0.00437 0.00251 0.52481 0.35253 0.00218 0.00479 0.00431 0.52719 0.35326 0.00233 0.00308 0.00622 0.52620 0.35888 0.00591 0.00324 0.00234 0.52607 0.35988 0.00242 0.00467 0.00416 0.52490 0.34975 0.00463 0.00454 0.00224 0.53127 0.34827 0.00450 0.00450 0.00217 0.52923 0.35656 0.00557 0.00307 0.00279 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 H C C C C H C H C H C H H H C H H H N H H B C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.126482 -0.117643 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(IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 144 vectors produced by pass 0 Test12= 2.48D-14 1.00D-09 XBig12= 6.93D-02 8.50D-02. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.48D-14 1.00D-09 XBig12= 7.56D-03 2.33D-02. 144 vectors produced by pass 2 Test12= 2.48D-14 1.00D-09 XBig12= 1.46D-04 2.27D-03. 144 vectors produced by pass 3 Test12= 2.48D-14 1.00D-09 XBig12= 1.06D-06 1.43D-04. 144 vectors produced by pass 4 Test12= 2.48D-14 1.00D-09 XBig12= 5.13D-09 7.54D-06. 144 vectors produced by pass 5 Test12= 2.48D-14 1.00D-09 XBig12= 2.23D-11 5.00D-07. 103 vectors produced by pass 6 Test12= 2.48D-14 1.00D-09 XBig12= 9.53D-14 3.98D-08. 7 vectors produced by pass 7 Test12= 2.48D-14 1.00D-09 XBig12= 4.78D-16 2.19D-09. 1 vectors produced by pass 8 Test12= 2.48D-14 1.00D-09 XBig12= 1.66D-16 1.00D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 975 with 150 vectors. 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3PY 3PZ 9 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 10 H 1S 2S 3PX 3PY 3PZ 11 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 12 H 1S 2S 3PX 3PY 3PZ 13 H 1S 2S 3PX 3PY 3PZ 14 H 1S 2S 3PX 3PY 3PZ 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 16 H 1S 2S 3PX 3PY 3PZ 17 H 1S 2S 3PX 3PY 3PZ 18 H 1S 2S 3PX 3PY 3PZ 19 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 20 H 1S 2S 3PX 3PY 3PZ 21 H 1S 2S 3PX 3PY 3PZ 22 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 25 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 26 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 27 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 28 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 29 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 30 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 31 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 32 H 1S 2S 3PX 3PY 3PZ 33 H 1S 2S 3PX 3PY 3PZ 34 H 1S 2S 3PX 3PY 3PZ 35 H 1S 2S 3PX 3PY 3PZ 36 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 43 H 1S 2S 3PX 3PY 3PZ 44 H 1S 2S 3PX 3PY 3PZ 45 H 1S 2S 3PX 3PY 3PZ 46 H 1S 2S 3PX 3PY 3PZ 47 H 1S 2S 3PX 3PY 3PZ 48 H 1S 2S 3PX 3PY 3PZ 49 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 1 H 1S|2S|3PX|3PY|3PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 H 1S|2S|3PX|3PY|3PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|10 H 1S|2S|3PX|3PY|3PZ|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 H 1S|2S|3PX|3PY|3PZ|13 H 1S|2S|3PX|3PY|3PZ|14 H 1S|2S|3PX|3PY|3PZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 H 1S|2S|3PX|3PY|3PZ|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|29 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|30 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|31 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ|36 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|43 H 1S|2S|3PX|3PY|3PZ|44 H 1S|2S|3PX|3PY|3PZ|45 H 1S|2S|3PX|3PY|3PZ|46 H 1S|2S|3PX|3PY|3PZ|47 H 1S|2S|3PX|3PY|3PZ|48 H 1S|2S|3PX|3PY|3PZ|49 H 1S|2S|3PX|3PY|3PZ 0.53306 0.32852 0.00695 0.00199 0.00305 1.99655 0.67833 0.73138 0.74308 0.58640 0.48902 0.25846 0.19658 0.40230 0.00329 0.00405 0.00644 0.01194 0.00951 1.99664 0.67671 0.73771 0.72930 0.58847 0.51668 0.21164 0.28595 0.41319 0.00285 0.00610 0.00462 0.01079 0.01154 1.99652 0.67759 0.73818 0.73458 0.59133 0.50103 0.23378 0.24830 0.39439 0.00432 0.00519 0.00427 0.00924 0.01219 1.99720 0.67513 0.74314 0.75049 0.56089 0.53855 0.15994 0.16718 0.34859 0.00376 0.00526 0.00538 0.00927 0.00768 0.53315 0.34065 0.00250 0.00652 0.00343 1.99654 0.67704 0.74739 0.72803 0.59213 0.48324 0.19678 0.24604 0.40771 0.00290 0.00635 0.00441 0.00991 0.01056 0.53289 0.32672 0.00421 0.00529 0.00258 1.99669 0.67609 0.66752 0.75425 0.61137 0.43608 0.12257 0.17237 0.37236 0.00511 0.00832 0.00734 0.01717 0.01844 0.53090 0.33854 0.00255 0.00633 0.00335 1.99639 0.65737 0.70009 0.67850 0.70485 0.55766 0.30152 0.26223 0.29982 0.01185 0.00538 0.00671 0.01519 0.00662 0.52716 0.32273 0.00208 0.00223 0.00676 0.52929 0.32932 0.00659 0.00195 0.00225 0.52764 0.35337 0.00245 0.00634 0.00202 1.99639 0.65737 0.73109 0.72300 0.62932 0.55767 0.35046 0.33959 0.17349 0.01315 0.00785 0.01205 0.00803 0.00467 0.52761 0.35330 0.00284 0.00606 0.00191 0.52929 0.32934 0.00657 0.00233 0.00188 0.52716 0.32283 0.00353 0.00474 0.00280 1.99720 0.75176 0.80265 0.94817 0.74993 0.85678 0.41660 0.58774 0.34527 0.01006 0.00847 0.00810 0.00844 0.00518 0.52942 0.48723 0.00198 0.00607 0.00072 0.47323 0.40416 0.00083 0.01184 0.00109 1.99751 0.54996 0.26844 0.55351 0.57565 0.38631 0.11344 0.14002 0.12653 0.01341 0.00857 0.01331 0.00801 0.01180 1.99764 0.63967 0.66766 0.67173 0.72304 0.57236 0.24134 0.21027 0.29257 0.00685 0.00767 0.00677 0.00703 0.01086 1.99764 0.63966 0.66049 0.70422 0.69769 0.57241 0.23092 0.26076 0.25248 0.00951 0.00524 0.00789 0.00694 0.00959 1.99691 0.65005 0.68939 0.69032 0.70019 0.57522 0.29426 0.25517 0.30992 0.00832 0.00582 0.00830 0.00685 0.00921 1.99660 0.65114 0.70133 0.69778 0.69822 0.59915 0.32964 0.30422 0.33370 0.00790 0.00687 0.00431 0.00394 0.00947 1.99663 0.64942 0.70178 0.70653 0.68831 0.60478 0.30421 0.34015 0.33653 0.00870 0.00608 0.00425 0.00255 0.01086 1.99691 0.65004 0.69590 0.69344 0.69055 0.57525 0.29614 0.29944 0.26378 0.00741 0.00616 0.01018 0.00713 0.00764 1.99663 0.64941 0.69153 0.69929 0.70578 0.60480 0.29158 0.34153 0.34782 0.00663 0.00322 0.00881 0.00493 0.00886 1.99660 0.65113 0.70525 0.70369 0.68840 0.59920 0.34060 0.33842 0.28864 0.00792 0.00335 0.00947 0.00326 0.00849 1.99687 0.64817 0.70478 0.69736 0.68983 0.57390 0.33282 0.28268 0.25759 0.00966 0.00584 0.00780 0.00346 0.01105 0.52999 0.36519 0.00241 0.00261 0.00617 0.52943 0.36281 0.00559 0.00282 0.00290 0.52640 0.36067 0.00516 0.00273 0.00358 0.52493 0.35031 0.00424 0.00482 0.00235 0.52606 0.36016 0.00274 0.00242 0.00609 0.52499 0.35412 0.00276 0.00262 0.00590 0.52499 0.34536 0.00419 0.00496 0.00238 0.52726 0.35403 0.00342 0.00526 0.00297 0.52999 0.36519 0.00242 0.00506 0.00372 0.52943 0.36280 0.00558 0.00291 0.00282 0.52500 0.34530 0.00466 0.00436 0.00251 0.52498 0.35411 0.00219 0.00480 0.00430 0.52726 0.35405 0.00233 0.00308 0.00624 0.52640 0.36063 0.00590 0.00323 0.00235 0.52605 0.36014 0.00242 0.00468 0.00415 0.52492 0.35023 0.00463 0.00453 0.00224 0.53134 0.34904 0.00451 0.00449 0.00217 0.52924 0.35674 0.00556 0.00308 0.00280 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 H C C C C H C H C H C H H H C H H H N H H B C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.126423 -0.117310 -0.192193 -0.150897 0.027533 0.113752 -0.109025 0.128315 0.134314 0.118328 -0.204172 0.139034 0.130595 0.108180 -0.204107 0.108279 0.130585 0.138931 -0.496352 -0.025414 0.108846 0.233516 -0.055454 -0.055432 -0.199921 -0.344263 -0.360768 -0.199957 -0.360801 -0.344413 -0.221810 0.093623 0.096455 0.101459 0.113351 0.102532 0.109609 0.118121 0.107057 0.093628 0.096464 0.118177 0.109624 0.107043 0.101492 0.102553 0.113436 0.108451 0.102582 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 68 69 70 71 72 73 74 75 76 77 O O O O O V V V V V -0.345287 -0.339848 -0.318505 -0.302375 -0.301624 0.068757 0.071674 0.096970 0.159742 0.163743 1.221200 1.430479 1.175949 1.262805 1.696040 1.324154 1.395566 1.125108 0.938964 0.942588 7.400171906952D+02 0.4476 -1.8711 0.7111 2.0511 -112.3272 -122.0712 -122.4421 -9.3249 5.6973 -1.2971 6.6197 -3.1244 -3.4953 -9.3249 5.6973 -1.2971 -1493.3683 -752.1693 150.6548 -536.0757 -295.5325 80.2284 -525.6793 -247.4479 48.6181 -1.7206 -14743.4374 -6528.9120 -1765.3712 -3705.9453 863.7493 -3515.5413 533.2779 691.5429 528.6205 -3719.1618 -2849.1193 -1378.5426 179.5607 229.4479 -1158.8525 0 -745.2740164 4.714E-9 1.937E-6 4.9215517,-2.3229122,-2.5986395,-6.9328691,4.2357815,-0.9643382 C01 [X(C17H30B1N1)] 0.1760826 -0.7361438 0.2797789 0.000000039 0.000000635 -0.000001533 -0.000000063 0.000000701 -0.000001100 0.000000066 0.000000496 -0.000000955 -0.000000708 0.000000425 -0.000000798 0.000002569 0.000000678 0.000000279 0.000000288 0.000000243 -0.000001137 -0.000000156 0.000000179 -0.000000044 -0.000000655 0.000000605 -0.000000955 -0.000002848 0.000002167 -0.000001597 -0.000001108 0.000000282 0.000000004 0.000000638 -0.000001079 0.000000419 -0.000000403 -0.000000197 0.000001029 -0.000000805 -0.000000070 0.000001310 -0.000000745 0.000000409 0.000001398 -0.000000384 -0.000000273 0.000002300 -0.000001362 0.000000591 0.000000158 -0.000001613 0.000000288 0.000001079 -0.000001725 0.000000345 0.000000124 -0.000000917 -0.000000418 0.000000553 0.000001514 0.000011027 -0.000002223 0.000000195 -0.000015412 0.000006476 -0.000005674 0.000001437 -0.000002124 0.000002127 -0.000000899 0.000001547 0.000001664 -0.000000907 -0.000000307 0.000001116 -0.000000578 0.000000167 0.000000651 -0.000000452 0.000000374 0.000001414 0.000000014 -0.000000652 0.000000189 -0.000000052 0.000000342 0.000000076 0.000000737 -0.000000840 -0.000001148 0.000000088 -0.000000466 0.000000771 -0.000000457 0.000000139 0.000001185 -0.000000445 0.000000366 0.000000747 -0.000000335 0.000000203 0.000000449 -0.000000416 0.000000944 0.000000734 -0.000000432 0.000000255 0.000001336 -0.000000692 0.000000518 0.000001625 -0.000000351 -0.000000399 0.000001219 -0.000000121 -0.000000710 0.000001250 -0.000000030 -0.000000706 -0.000000259 0.000000213 -0.000000318 -0.000000382 0.000000342 0.000000789 -0.000000163 0.000000534 -0.000001109 -0.000000221 0.000000554 -0.000001094 0.000000566 0.000000228 -0.000001120 -0.000000939 0.000000100 0.000000085 -0.000001070 0.000000396 -0.000000218 -0.000001176 0.000000384 -0.000000407 0.000001030 -0.000000425 0.000000343 0.000001065 -0.000000054 -0.000000389 228.99959999999987 AuxInfo=1/0/N:26,27,29,30,11,15,2,4,31,3,7,25,28,5,9,23,24,22,19;20;21/E:(1,2,3,4)(5,6)(12,13)(16,17);;/CRV:7.3,8.3,10.3,11.3,14.3,15.3;;/rA:49nHC3C3C3C3HC3HC3HCHHHCHHHNH0H0BCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;;s5;s22;s22;s23;s23;s23;s24;s24;s24;s25s28;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;/rC:.3061,.5475,-1.0712;1.3311,.4117,-.7398;2.2285,1.4708,-.816;1.7513,-.8164,-.2393;3.5701,1.3612,-.4035;1.8699,2.4165,-1.2116;3.0682,-.9586,.1764;1.0627,-1.653,-.1734;3.967,.1088,.0979;3.4101,-1.9125,.5695;6.0689,-1.046,-.2611;5.9733,-.7905,-1.3186;7.1281,-1.0026,.0124;5.7208,-2.0823,-.1195;5.4403,-.3472,1.9689;5.0514,-1.3383,2.2549;6.494,-.2976,2.262;4.8897,.4141,2.5255;5.3276,-.0806,.5405;6.1474,2.3814,.0068;5.9511,1.649,.1782;4.4738,2.6733,-.5577;5.0386,3.0383,-2.032;4.3094,3.845,.5496;6.0719,4.183,-1.9501;5.6966,1.8254,-2.7097;3.8677,3.477,-2.9407;5.4141,4.9109,.3806;2.9274,4.5188,.3892;4.3705,3.292,1.9827;5.641,5.3549,-1.0658;6.3036,4.5382,-2.9645;7.0147,3.7815,-1.5488;6.5644,1.469,-2.1429;4.9912,.9923,-2.8045;6.0458,2.0857,-3.7174;4.255,3.7586,-3.9283;3.1518,2.6635,-3.0907;3.3182,4.3382,-2.5501;5.1814,5.7801,1.0123;6.3614,4.5037,.7652;2.1141,3.8138,.5848;2.8321,5.3377,1.1137;2.7685,4.9452,-.6053;5.339,2.8237,2.1927;4.2281,4.0967,2.7158;3.5899,2.5422,2.1527;6.4115,6.1339,-1.0917;4.7303,5.817,-1.4673; Gaussian 16 GINC-IRENE3275 ZOUBRITL Me_cycloMe2-TS1 DZ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.99959999999987 AuxInfo=1/0/N:26,27,29,30,11,15,2,4,31,3,7,25,28,5,9,23,24,22,19;20;21/E:(1,2,3,4)(5,6)(12,13)(16,17);;/CRV:7.3,8.3,10.3,11.3,14.3,15.3;;/rA:49nHC3C3C3C3HC3HC3HCHHHCHHHNH0H0BCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;;s5;s22;s22;s23;s23;s23;s24;s24;s24;s25s28;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;/rC:.3061,.5475,-1.0712;1.3311,.4117,-.7398;2.2285,1.4708,-.816;1.7513,-.8164,-.2393;3.5701,1.3612,-.4035;1.8699,2.4165,-1.2116;3.0682,-.9586,.1764;1.0627,-1.653,-.1734;3.967,.1088,.0979;3.4101,-1.9125,.5695;6.0689,-1.046,-.2611;5.9733,-.7905,-1.3186;7.1281,-1.0026,.0124;5.7208,-2.0823,-.1195;5.4403,-.3472,1.9689;5.0514,-1.3383,2.2549;6.494,-.2976,2.262;4.8897,.4141,2.5255;5.3276,-.0806,.5405;6.1474,2.3814,.0068;5.9511,1.649,.1782;4.4738,2.6733,-.5577;5.0386,3.0383,-2.032;4.3094,3.845,.5496;6.0719,4.183,-1.9501;5.6966,1.8254,-2.7097;3.8677,3.477,-2.9407;5.4141,4.9109,.3806;2.9274,4.5188,.3892;4.3705,3.292,1.9827;5.641,5.3549,-1.0658;6.3036,4.5382,-2.9645;7.0147,3.7815,-1.5488;6.5644,1.469,-2.1429;4.9912,.9923,-2.8045;6.0458,2.0857,-3.7174;4.255,3.7586,-3.9283;3.1518,2.6635,-3.0907;3.3182,4.3382,-2.5501;5.1814,5.7801,1.0123;6.3614,4.5037,.7652;2.1141,3.8138,.5848;2.8321,5.3377,1.1137;2.7685,4.9452,-.6053;5.339,2.8237,2.1927;4.2281,4.0967,2.7158;3.5899,2.5422,2.1527;6.4115,6.1339,-1.0917;4.7303,5.817,-1.4673; Me_cycloMe2-TS1 DZ Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 19 20 20 21 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 21 22 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 31 40 41 42 43 44 45 46 47 48 49 1.0858 1.3902 1.3912 1.4079 1.086 1.3882 1.0855 1.4062 1.6006 1.3976 1.0869 1.4432 1.092 1.0948 1.1024 1.4574 1.1024 1.0948 1.092 1.4575 1.8739 0.7773 1.7902 1.9425 1.6205 1.6205 1.5443 1.5373 1.5457 1.5443 1.5458 1.5373 1.53 1.0994 1.1005 1.096 1.0957 1.0978 1.0976 1.094 1.0937 1.53 1.0994 1.1005 1.094 1.0976 1.0937 1.096 1.0979 1.0957 1.096 1.0973 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 9 11 11 15 19 5 5 5 5 20 20 21 21 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 31 31 32 23 23 23 34 34 35 23 23 23 37 37 38 24 24 24 31 31 40 24 24 24 42 42 43 24 24 24 45 45 46 25 25 25 28 28 48 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 21 15 21 21 22 20 21 23 24 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 31 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 28 48 49 48 49 49 119.8287 120.3545 119.8168 122.6668 118.0473 119.2859 118.9926 120.701 120.3064 116.2819 116.4848 127.2333 120.9976 119.7753 119.2271 121.2443 119.493 119.2627 108.5031 108.4601 109.4581 108.0993 109.1755 113.0421 108.1063 108.4619 113.039 108.502 109.1763 109.4529 113.4395 113.4193 97.6593 112.2455 109.6205 109.424 107.87 111.3308 87.7444 117.9749 118.0109 89.8711 89.8424 101.44 101.5095 119.6146 110.6071 111.8725 109.5553 108.7736 109.1261 106.8005 110.5934 109.5657 111.8894 109.1082 108.7752 106.8028 114.1989 109.3638 108.7885 110.1891 108.0588 105.894 111.5587 111.2509 110.7135 107.8978 107.4528 107.7936 109.5381 111.4219 113.2127 107.3611 107.2555 107.8021 114.1932 109.3577 108.7957 110.1894 108.0637 105.894 111.4267 109.5322 113.22 107.3487 107.8063 107.2564 111.5604 110.7118 111.256 107.4481 107.9016 107.7891 111.4643 109.4371 110.1765 109.4406 110.1833 105.9857 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A101 A102 19 19 21 21 20 20 3 3 -1 -2 175.0217 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9235 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 3 9 9 9 9 4 4 10 10 5 5 5 7 7 7 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 9 11 15 19 19 19 5 5 5 20 20 20 21 21 21 24 24 24 5 5 5 20 20 20 21 21 21 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 25 25 25 27 27 27 22 22 22 25 25 25 26 26 26 22 22 22 29 29 29 30 30 30 22 22 22 28 28 28 30 30 30 22 22 22 28 28 28 29 29 29 23 23 23 32 32 32 33 33 33 24 24 24 40 40 40 41 41 41 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 19 19 19 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 22 22 22 22 22 22 22 22 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 5 6 5 6 7 8 7 8 9 22 9 22 9 10 9 10 7 19 7 19 20 21 23 24 20 21 23 24 5 19 5 19 11 15 21 11 15 21 9 15 21 9 15 21 9 15 21 9 11 21 9 11 21 9 11 21 22 22 22 5 23 24 25 26 27 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 31 40 41 31 40 41 31 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 28 48 49 28 48 49 28 48 49 25 48 49 25 48 49 25 48 49 -179.9955 -0.0137 0.0008 179.9827 179.9979 -0.0005 0.0015 -179.9969 0.0008 179.9609 -179.9808 -0.0207 -0.0056 -179.9982 179.9928 0.0002 -0.0049 179.995 -179.9601 0.0399 179.9516 -179.9991 -78.2377 78.1581 -0.0933 -0.044 101.7174 -101.8868 0.0075 -179.9924 -179.9999 0.0001 -115.32 115.0772 -0.0053 64.6799 -64.9228 179.9947 51.1466 -178.6596 -56.8393 169.7806 -60.0256 61.7947 -69.8651 60.3287 -177.851 69.87 -60.3342 177.7335 -169.7682 60.0276 -61.9047 -51.1381 178.6577 56.7254 -0.0198 118.2773 -118.2269 0.0322 -118.0665 118.1723 -170.4562 -49.0268 69.2102 -56.2084 65.221 -176.5421 -76.9007 44.5287 162.7657 33.5371 154.9665 -86.7966 170.4424 -69.248 49.009 56.2028 176.5123 -65.2306 76.8405 -162.85 -44.5929 -33.5594 86.7502 -154.9928 -45.7464 -169.7325 75.0421 -168.9891 67.0248 -48.2006 74.8435 -49.1426 -164.368 -62.0448 58.499 178.3404 60.4365 -179.0197 -59.1783 178.0896 -61.3667 58.4747 177.9827 -63.3744 58.3346 56.7506 175.3935 -62.8975 -60.6703 57.9726 179.6816 45.7951 169.7728 -75.0012 -74.7875 49.1901 164.4161 169.0511 -66.9712 48.2548 63.5507 -177.8227 -58.1727 -175.2388 -56.6122 63.0377 -57.824 60.8027 -179.5474 62.0388 -178.3524 -58.5146 -60.4375 59.1713 179.0092 -178.0717 -58.4629 61.375 60.794 -178.008 -61.8527 -175.6638 -54.4658 61.6896 -60.3992 60.7988 176.9541 -60.8238 177.9803 61.819 175.646 54.45 -61.7113 60.3785 -60.8174 -176.9787 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.00383 0.00118 0.00254 0.00277 0.00323 0.00372 0.00422 0.00438 0.00599 0.00633 0.00649 0.00792 0.01051 0.01315 0.01537 0.01551 0.01740 0.01812 0.01840 0.02028 0.02149 0.02190 0.02289 0.02379 0.02542 0.02738 0.02817 0.02881 0.03030 0.03516 0.03844 0.03953 0.04011 0.04204 0.04474 0.04580 0.04671 0.04677 0.04749 0.04755 0.04807 0.04858 0.04878 0.04888 0.04901 0.04961 0.04992 0.05043 0.05236 0.05336 0.05656 0.06249 0.06449 0.07274 0.07533 0.08100 0.08322 0.09455 0.09952 0.10748 0.10974 0.11212 0.11896 0.12013 0.12018 0.12398 0.12424 0.12436 0.12678 0.12995 0.13064 0.13404 0.13601 0.14125 0.14559 0.14631 0.14889 0.15055 0.15210 0.15513 0.15662 0.15763 0.16520 0.16968 0.17270 0.17488 0.18125 0.18662 0.18883 0.19301 0.19743 0.20093 0.21473 0.23966 0.24085 0.24635 0.25852 0.26695 0.27129 0.27337 0.27742 0.27987 0.28585 0.30227 0.31299 0.31812 0.31978 0.32536 0.32710 0.33217 0.33316 0.33494 0.33523 0.33543 0.33640 0.33676 0.33742 0.34042 0.34066 0.34067 0.34187 0.34241 0.34518 0.34543 0.34569 0.34729 0.34977 0.35084 0.35261 0.35433 0.36391 0.36602 0.36642 0.36842 0.37069 0.38098 0.39703 0.42801 0.47890 0.48735 0.51887 R23 R24 R21 A37 A33 1 0.69005 0.42580 0.30576 -0.22230 0.09795 D83 D70 D82 D71 A45 Angle between quadratic step and forces= 64.77 degrees. 1 2 0.00003652 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 2.05183 2.62719 2.62893 2.66047 2.05221 2.62340 2.05137 2.65734 3.02473 2.64109 2.05401 2.72730 2.06363 2.06884 2.08326 2.75418 2.08326 2.06885 2.06364 2.75423 3.54118 1.46892 3.38304 3.67078 3.06221 3.06236 2.91831 2.90511 2.92103 2.91825 2.92114 2.90506 2.89131 2.07762 2.07972 2.07119 2.07052 2.07463 2.07410 2.06736 2.06679 2.89126 2.07763 2.07973 2.06730 2.07413 2.06679 2.07119 2.07464 2.07051 2.07120 2.07365 2.09140 2.10058 2.09120 2.14094 2.06031 2.08193 2.07681 2.10663 2.09974 2.02950 2.03304 2.22064 2.11181 2.09047 2.08091 2.11611 2.08555 2.08153 1.89374 1.89299 1.91040 1.88669 1.90547 1.97296 1.88681 1.89302 1.97290 1.89372 1.90549 1.91031 1.97989 1.97954 1.70448 1.95905 1.91324 1.90981 1.88269 1.94309 1.53143 2.05905 2.05968 1.56855 1.56805 1.77046 1.77167 2.08767 1.93046 1.95254 1.91210 1.89846 1.90461 1.86402 1.93022 1.91228 1.95284 1.90430 1.89848 1.86406 1.99315 1.90876 1.89872 1.92316 1.88598 1.84820 1.94707 1.94169 1.93232 1.88317 1.87541 1.88135 1.91180 1.94468 1.97593 1.87381 1.87196 1.88150 1.99305 1.90865 1.89884 1.92317 1.88607 1.84820 1.94476 1.91170 1.97606 1.87359 1.88158 1.87198 1.94710 1.93229 1.94178 1.87532 1.88324 1.88127 1.94542 1.91004 1.92294 1.91010 1.92306 1.84980 3.05470 3.14026 -3.14151 -0.00024 0.00001 3.14129 3.14156 -0.00001 0.00003 -3.14154 0.00001 3.14091 -3.14126 -0.00036 -0.00010 -3.14156 3.14147 0.00000 -0.00009 3.14151 -3.14090 0.00070 3.14075 -3.14158 -1.36550 1.36412 -0.00163 -0.00077 1.77530 -1.77826 0.00013 -3.14146 -3.14159 0.00000 -2.01271 2.00848 -0.00009 1.12888 -1.13312 3.14150 0.89268 -3.11820 -0.99203 2.96323 -1.04764 1.07852 -1.21938 1.05293 -3.10409 1.21946 -1.05303 3.10204 -2.96301 1.04768 -1.08044 -0.89253 3.11816 0.99004 -0.00034 2.06433 -2.06345 0.00056 -2.06065 2.06250 -2.97502 -0.85568 1.20795 -0.98102 1.13832 -3.08124 -1.34217 0.77717 2.84080 0.58533 2.70467 -1.51489 2.97478 -1.20861 0.85537 0.98092 3.08072 -1.13849 1.34112 -2.84227 -0.77829 -0.58572 1.51408 -2.70513 -0.79843 -2.96239 1.30973 -2.94942 1.16980 -0.84126 1.30626 -0.85770 -2.86876 -1.08289 1.02100 3.11263 1.05482 -3.12448 -1.03286 3.10825 -1.07105 1.02058 3.10638 -1.10609 1.01813 0.99049 3.06119 -1.09777 -1.05890 1.01181 3.13604 0.79928 2.96309 -1.30902 -1.30529 0.85853 2.86960 2.95050 -1.16887 0.84221 1.10917 -3.10359 -1.01531 -3.05849 -0.98807 1.10022 -1.00922 1.06121 -3.13369 1.08278 -3.11284 -1.02127 -1.05483 1.03273 3.12430 -3.10794 -1.02037 1.07120 1.06106 -3.10683 -1.07953 -3.06591 -0.95061 1.07669 -1.05417 1.06114 3.08843 -1.06158 3.10634 1.07894 3.06560 0.95033 -1.07707 1.05380 -1.06146 -3.08886 -0.00000 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0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 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 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00007 -0.00004 -0.00010 -0.00007 -0.00004 -0.00010 -0.00007 -0.00004 -0.00010 0.00006 0.00003 0.00007 0.00006 0.00004 0.00007 0.00006 0.00004 0.00007 -0.00003 -0.00001 -0.00004 0.00002 0.00003 0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 -0.00004 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00004 0.00004 0.00003 0.00004 0.00004 0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 2.05183 2.62719 2.62893 2.66047 2.05221 2.62340 2.05137 2.65733 3.02472 2.64109 2.05401 2.72730 2.06363 2.06884 2.08326 2.75418 2.08326 2.06885 2.06364 2.75424 3.54089 1.46899 3.38291 3.67094 3.06221 3.06236 2.91831 2.90511 2.92103 2.91825 2.92114 2.90506 2.89131 2.07762 2.07971 2.07119 2.07052 2.07463 2.07410 2.06736 2.06679 2.89126 2.07763 2.07973 2.06730 2.07413 2.06679 2.07119 2.07464 2.07051 2.07121 2.07365 2.09140 2.10058 2.09120 2.14094 2.06031 2.08193 2.07681 2.10663 2.09974 2.02950 2.03305 2.22064 2.11180 2.09048 2.08091 2.11612 2.08555 2.08152 1.89374 1.89299 1.91040 1.88669 1.90547 1.97295 1.88682 1.89302 1.97290 1.89372 1.90549 1.91031 1.97990 1.97955 1.70450 1.95906 1.91323 1.90977 1.88273 1.94303 1.53137 2.05905 2.05968 1.56858 1.56806 1.77049 1.77169 2.08767 1.93046 1.95255 1.91210 1.89846 1.90461 1.86402 1.93022 1.91228 1.95284 1.90429 1.89849 1.86406 1.99315 1.90876 1.89872 1.92316 1.88599 1.84820 1.94706 1.94169 1.93232 1.88317 1.87541 1.88135 1.91180 1.94468 1.97593 1.87380 1.87196 1.88150 1.99305 1.90865 1.89885 1.92316 1.88607 1.84820 1.94476 1.91170 1.97606 1.87359 1.88157 1.87198 1.94709 1.93229 1.94178 1.87532 1.88324 1.88127 1.94543 1.91004 1.92294 1.91010 1.92306 1.84980 3.05456 3.14028 -3.14152 -0.00024 0.00001 3.14129 3.14156 -0.00001 0.00003 -3.14154 0.00002 3.14092 -3.14126 -0.00036 -0.00010 -3.14156 3.14147 0.00001 -0.00009 3.14151 -3.14090 0.00069 3.14073 3.14159 -1.36552 1.36411 -0.00164 -0.00078 1.77529 -1.77826 0.00013 -3.14146 -3.14159 0.00000 -2.01270 2.00847 -0.00007 1.12889 -1.13313 3.14152 0.89260 -3.11824 -0.99213 2.96316 -1.04769 1.07842 -1.21945 1.05289 -3.10418 1.21952 -1.05300 3.10211 -2.96295 1.04772 -1.08037 -0.89247 3.11820 0.99012 -0.00037 2.06432 -2.06349 0.00058 -2.06062 2.06251 -2.97501 -0.85566 1.20796 -0.98106 1.13829 -3.08127 -1.34221 0.77714 2.84076 0.58534 2.70469 -1.51488 2.97477 -1.20863 0.85535 0.98096 3.08076 -1.13846 1.34116 -2.84223 -0.77826 -0.58573 1.51407 -2.70515 -0.79842 -2.96237 1.30975 -2.94941 1.16982 -0.84125 1.30627 -0.85769 -2.86875 -1.08289 1.02100 3.11262 1.05482 -3.12448 -1.03285 3.10825 -1.07105 1.02058 3.10640 -1.10608 1.01814 0.99050 3.06121 -1.09776 -1.05888 1.01182 3.13605 0.79927 2.96308 -1.30903 -1.30529 0.85852 2.86959 2.95050 -1.16888 0.84220 1.10917 -3.10359 -1.01530 -3.05849 -0.98807 1.10022 -1.00921 1.06121 -3.13369 1.08278 -3.11284 -1.02127 -1.05484 1.03273 3.12430 -3.10794 -1.02037 1.07120 1.06104 -3.10684 -1.07955 -3.06593 -0.95063 1.07666 -1.05419 1.06112 3.08841 -1.06156 3.10635 1.07896 3.06562 0.95035 -1.07704 1.05382 -1.06145 -3.08884 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000001 0.000250 0.000037 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.433741e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 19 20 20 21 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 21 22 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 31 40 41 42 43 44 45 46 47 48 49 1.0858 1.3902 1.3912 1.4079 1.086 1.3882 1.0855 1.4062 1.6006 1.3976 1.0869 1.4432 1.092 1.0948 1.1024 1.4574 1.1024 1.0948 1.092 1.4575 1.8739 0.7773 1.7902 1.9425 1.6205 1.6205 1.5443 1.5373 1.5457 1.5443 1.5458 1.5373 1.53 1.0994 1.1005 1.096 1.0957 1.0978 1.0976 1.094 1.0937 1.53 1.0994 1.1005 1.094 1.0976 1.0937 1.096 1.0979 1.0957 1.096 1.0973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 9 11 11 15 19 5 5 5 5 20 20 21 21 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 31 31 32 23 23 23 34 34 35 23 23 23 37 37 38 24 24 24 31 31 40 24 24 24 42 42 43 24 24 24 45 45 46 25 25 25 28 28 48 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 21 15 21 21 22 20 21 23 24 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 31 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 28 48 49 48 49 49 119.8287 120.3545 119.8168 122.6668 118.0473 119.2859 118.9926 120.701 120.3064 116.2819 116.4848 127.2333 120.9976 119.7753 119.2271 121.2443 119.493 119.2627 108.5031 108.4601 109.4581 108.0993 109.1755 113.0421 108.1063 108.4619 113.039 108.502 109.1763 109.4529 113.4395 113.4193 97.6593 112.2455 109.6205 109.424 107.87 111.3308 87.7444 117.9749 118.0109 89.8711 89.8424 101.44 101.5095 119.6146 110.6071 111.8725 109.5553 108.7736 109.1261 106.8005 110.5934 109.5657 111.8894 109.1082 108.7752 106.8028 114.1989 109.3638 108.7885 110.1891 108.0588 105.894 111.5587 111.2509 110.7135 107.8978 107.4528 107.7936 109.5381 111.4219 113.2127 107.3611 107.2555 107.8021 114.1932 109.3577 108.7957 110.1894 108.0637 105.894 111.4267 109.5322 113.22 107.3487 107.8063 107.2564 111.5604 110.7118 111.256 107.4481 107.9016 107.7891 111.4643 109.4371 110.1765 109.4406 110.1833 105.9857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A101 19 21 20 3 -1 175.0217 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 3 9 9 9 9 4 4 10 10 5 5 5 7 7 7 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 9 11 15 19 19 19 5 5 5 20 20 20 21 21 21 24 24 24 5 5 5 20 20 20 21 21 21 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 25 25 25 27 27 27 22 22 22 25 25 25 26 26 26 22 22 22 29 29 29 30 30 30 22 22 22 28 28 28 30 30 30 22 22 22 28 28 28 29 29 29 23 23 23 32 32 32 33 33 33 24 24 24 40 40 40 41 41 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 19 19 19 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 22 22 22 22 22 22 22 22 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 5 6 5 6 7 8 7 8 9 22 9 22 9 10 9 10 7 19 7 19 20 21 23 24 20 21 23 24 5 19 5 19 11 15 21 11 15 21 9 15 21 9 15 21 9 15 21 9 11 21 9 11 21 9 11 21 22 22 22 5 23 24 25 26 27 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 31 40 41 31 40 41 31 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 28 48 49 28 48 49 28 48 49 25 48 49 25 48 49 25 48 -179.9955 -0.0137 0.0008 179.9827 179.9979 -0.0005 0.0015 -179.9969 0.0008 179.9609 -179.9808 -0.0207 -0.0056 -179.9982 179.9928 0.0002 -0.0049 179.995 -179.9601 0.0399 179.9516 180.0009 -78.2377 78.1581 -0.0933 -0.044 101.7174 -101.8868 0.0075 -179.9924 -179.9999 0.0001 -115.32 115.0772 -0.0053 64.6799 -64.9228 179.9947 51.1466 -178.6596 -56.8393 169.7806 -60.0256 61.7947 -69.8651 60.3287 -177.851 69.87 -60.3342 177.7335 -169.7682 60.0276 -61.9047 -51.1381 178.6577 56.7254 -0.0198 118.2773 -118.2269 0.0322 -118.0665 118.1723 -170.4562 -49.0268 69.2102 -56.2084 65.221 -176.5421 -76.9007 44.5287 162.7657 33.5371 154.9665 -86.7966 170.4424 -69.248 49.009 56.2028 176.5123 -65.2306 76.8405 -162.85 -44.5929 -33.5594 86.7502 -154.9928 -45.7464 -169.7325 75.0421 -168.9891 67.0248 -48.2006 74.8435 -49.1426 -164.368 -62.0448 58.499 178.3404 60.4365 -179.0197 -59.1783 178.0896 -61.3667 58.4747 177.9827 -63.3744 58.3346 56.7506 175.3935 -62.8975 -60.6703 57.9726 179.6816 45.7951 169.7728 -75.0012 -74.7875 49.1901 164.4161 169.0511 -66.9712 48.2548 63.5507 -177.8227 -58.1727 -175.2388 -56.6122 63.0377 -57.824 60.8027 -179.5474 62.0388 -178.3524 -58.5146 -60.4375 59.1713 179.0092 -178.0717 -58.4629 61.375 60.794 -178.008 -61.8527 -175.6638 -54.4658 61.6896 -60.3992 60.7988 176.9541 -60.8238 177.9803 61.819 175.646 54.45 -61.7113 60.3785 -60.8174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.085784 0.000000 2.147883 1.390249 0.000000 2.154285 1.391169 2.406552 0.000000 3.429557 2.455146 1.407859 2.841957 0.000000 2.441011 2.128837 1.085980 3.377984 2.158055 0.000000 3.384396 2.394731 2.755330 1.388242 2.443249 3.841006 0.000000 2.494101 2.157732 3.395576 1.085540 3.927473 4.276658 2.150940 0.000000 3.868040 2.782369 2.390120 2.424652 1.406201 3.381986 1.397603 3.407690 0.000000 4.287037 3.382125 3.842220 2.146465 3.418972 4.927937 1.086935 2.475811 2.148999 0.000000 6.033698 4.980051 4.625013 4.323728 3.472575 5.524792 3.033690 5.043597 2.424964 2.917166 0.000000 5.828267 4.830153 4.403364 4.357788 3.353003 5.209026 3.271489 5.115523 2.615417 3.375393 1.092024 0.000000 7.079319 6.014256 5.550668 5.385862 4.291831 6.390339 4.063429 6.102948 3.351869 3.867998 1.094783 1.774791 0.000000 6.094310 5.086694 5.030497 4.168148 4.069891 6.021711 2.895953 4.678093 2.814988 2.417149 1.102413 1.780512 1.778692 0.000000 6.033502 4.979830 4.623482 4.324919 3.470531 5.522769 3.035402 5.045578 2.424707 2.920632 2.420070 3.359804 2.665795 2.729669 0.000000 6.093993 5.086357 5.028902 4.169356 4.067954 6.019642 2.897762 4.680260 2.814670 2.421512 2.729673 3.730857 3.074780 2.576697 1.102416 0.000000 7.079157 6.014079 5.549383 5.386842 4.290165 6.388574 4.064738 6.104616 3.351695 3.870661 2.665833 3.651591 2.441255 3.074781 1.094789 1.778780 0.000000 5.827855 4.829696 4.400501 4.359784 3.349249 5.205229 3.274188 5.118866 2.614927 3.380550 3.359760 4.171622 3.651523 3.730852 1.092029 1.780538 1.774787 0.000000 5.311078 4.225329 3.721716 3.733497 2.461417 4.610902 2.451145 4.601191 1.443223 2.652030 1.457449 2.092136 2.090668 2.144115 1.457477 2.144104 2.090707 2.092099 0.000000 6.216618 5.256772 4.106567 5.441640 2.802060 4.447750 4.545892 6.493232 3.150680 5.123108 3.438683 3.442079 3.523208 4.485815 3.434340 4.482256 3.518924 3.434486 2.649156 0.000000 5.885669 4.870148 3.857226 4.887816 2.467899 4.379126 3.887236 5.909579 2.513037 4.392490 2.733105 2.862218 2.905831 3.750294 2.729895 3.747787 2.902782 2.856825 1.873912 0.777318 0.000000 4.706649 3.876115 2.560068 4.437437 1.600621 2.696951 3.962933 5.522627 2.695019 4.840585 4.057744 3.850398 4.569743 4.935890 4.054772 4.933233 4.567075 3.844879 3.085253 1.790227 1.942493 0.000000 5.433629 4.723812 3.439829 5.373868 2.760653 3.331728 4.973365 6.424164 3.777119 5.824940 4.569295 4.005296 4.987377 5.508504 5.256429 6.126305 5.628901 5.261128 4.053202 2.411996 2.765464 1.620452 0.000000 5.433957 4.724473 3.439792 5.375410 2.761242 3.330728 4.975376 6.425879 3.778962 5.827363 5.260704 5.267544 5.633213 6.129711 4.568138 5.506825 4.986611 4.001515 4.055510 2.411445 2.766873 1.620529 2.801307 0.000000 6.872770 6.177636 4.838839 6.825577 4.076016 4.617692 6.322998 7.893515 5.022371 7.112582 5.494982 5.014456 5.644225 6.536741 6.023322 7.014844 6.164087 5.969393 4.993533 2.661064 3.311427 2.602357 1.544303 3.077229 0.000000 5.777151 4.993653 3.967300 5.352264 3.171114 4.151777 4.794602 6.324885 3.717603 5.472887 3.791883 2.975673 4.178023 4.688237 5.164773 5.922120 5.464428 5.481790 3.785801 2.809216 2.904446 2.616360 1.537319 4.077535 2.505259 0.000000 4.976170 4.546896 3.350533 5.496336 3.317017 2.847032 5.479954 6.468567 4.537373 6.448078 5.699366 5.027615 6.278354 6.503803 6.418871 7.182060 6.943564 6.348652 5.187137 3.883992 4.172522 2.586887 1.545743 3.537336 2.517627 2.475149 0.000000 6.873044 6.178048 4.838784 6.826511 4.076172 4.617152 6.324142 7.894621 5.023291 7.114029 6.026978 5.975442 6.167859 7.017761 5.492737 6.534215 5.642176 5.009606 4.994744 2.660047 3.311947 2.602180 3.077070 1.544270 2.528830 4.376088 3.934262 0.000000 4.977492 4.548685 3.351267 5.499258 3.318349 2.846109 5.483241 6.471774 4.540149 6.451844 6.423221 6.354686 6.947857 7.185803 5.699749 6.503584 6.278949 5.026163 5.190119 3.883642 4.174024 2.587163 3.537094 1.545801 3.933567 4.952327 3.613485 2.517368 0.000000 5.777420 4.994599 3.967081 5.355014 3.172142 4.150048 4.798517 6.327958 3.721251 5.477770 5.170791 5.489445 5.470813 5.926696 3.793156 4.687967 4.180022 2.974279 3.790788 2.808989 2.907516 2.616663 4.077788 1.537292 4.376705 5.091914 4.952434 2.505235 2.475211 0.000000 7.181376 6.566269 5.176218 7.341429 4.547140 4.782898 6.929750 8.418214 5.628259 7.775936 6.465383 6.159560 6.617495 7.497579 6.462433 7.494839 6.614573 6.154109 5.676477 3.201361 3.921362 2.968390 2.581253 2.581121 1.530015 3.893931 3.191543 1.529987 3.190508 3.893934 0.000000 7.448553 6.833965 5.534565 7.538007 4.911634 5.218420 7.109686 8.578325 5.870054 7.903982 6.208572 5.586946 6.343668 7.229484 6.996488 7.958823 7.123026 7.010526 5.879690 3.674927 4.283493 3.552298 2.172444 4.099504 1.099429 2.791609 2.657147 3.481348 4.758751 5.455638 2.170431 0.000000 7.462766 6.656824 5.365080 7.110425 4.362889 5.333474 6.404606 8.176237 5.048603 7.064071 5.084929 4.694750 5.033594 6.172606 5.647878 6.673378 5.606410 5.696894 4.703906 2.265482 2.942964 2.943935 2.165833 3.424315 1.100538 2.628961 3.454574 2.749599 4.583146 4.438741 2.143848 1.755746 0.000000 6.415961 5.520347 4.534400 5.657952 3.464548 4.878860 4.847243 6.625260 3.690244 5.361076 3.179882 2.476798 3.327420 4.173475 4.633502 5.432356 4.746451 5.070677 3.336400 2.372264 2.407523 2.886861 2.191555 4.240293 2.765047 1.096029 3.455565 4.420166 5.379582 5.015650 4.136745 3.187970 2.429643 0.000000 5.015257 4.242255 3.437394 4.510946 2.814347 3.782602 4.048452 5.417869 3.202147 4.724610 3.432909 2.520154 4.059654 4.146704 4.978133 5.570704 5.439807 5.362282 3.528931 3.342123 3.201469 2.853343 2.187437 4.455657 3.475393 1.095674 2.730295 5.067427 5.185984 5.347043 4.740970 3.784353 3.667517 1.771975 0.000000 6.504852 5.822112 4.834058 6.241936 4.199539 4.881262 5.770222 7.167179 4.773486 6.427275 4.664067 3.745979 4.961849 5.515694 6.214496 6.955609 6.452438 6.565449 4.830969 3.737347 3.921183 3.577776 2.182317 4.931322 2.742784 1.097845 2.698783 5.017454 5.701602 6.062411 4.228763 2.578466 2.918480 1.768704 1.772270 0.000000 5.836825 5.469690 4.362004 6.388084 4.317498 3.856224 6.364654 7.319496 5.441890 7.287346 6.310469 5.518860 6.815586 7.125435 7.282811 8.052557 7.732082 7.296573 5.988288 4.578522 4.918378 3.547755 2.174568 4.479042 2.719262 2.701974 1.097567 4.608438 4.580465 5.930459 3.558427 2.394442 3.643973 3.709864 3.075239 2.459700 0.000000 4.080896 3.729864 2.729273 4.711789 3.015256 2.288026 4.878526 5.613041 4.166284 5.865426 5.502350 4.799118 6.235379 6.160384 6.316708 6.942419 6.970588 6.294561 5.044721 4.318297 4.421658 2.857209 2.195771 3.998463 3.483843 2.706256 1.094001 4.713649 3.949879 5.255383 4.188015 3.669411 4.306937 3.737794 2.501632 3.016981 1.765808 0.000000 5.062585 4.758477 3.523711 5.862143 3.678854 2.753576 5.962568 6.828624 5.031968 6.986542 6.464919 5.905111 7.043138 7.273490 6.846729 7.636367 7.398154 6.605301 5.754569 4.286194 4.648420 2.842002 2.217693 3.291485 2.822626 3.463647 1.093698 3.648252 2.970616 4.769479 2.938004 3.020652 3.870021 4.351564 3.749490 3.725127 1.764368 1.767663 0.000000 7.449232 6.834820 5.534701 7.539632 4.912009 5.217856 7.111555 8.580249 5.871506 7.906310 7.000340 7.016663 7.127037 7.961790 6.206907 7.227198 6.342213 5.582903 5.881476 3.673640 4.284170 3.552202 4.099515 2.172342 3.481352 5.455161 4.759888 1.099435 2.657044 2.791042 2.170415 4.314662 3.730259 5.518489 6.125953 6.063542 5.417948 5.537809 4.271009 0.000000 7.462707 6.656871 5.364712 7.110951 4.362676 5.332742 6.405344 8.176932 5.049126 7.065129 5.651366 5.702798 5.610170 6.676017 5.082164 6.169612 5.030988 4.689291 4.704795 2.263926 2.943162 2.943449 3.423720 2.165905 2.749502 4.437398 4.583317 1.100548 3.454568 2.629477 2.143895 3.730299 2.510582 4.208068 5.191373 5.103006 5.198181 5.343803 4.503342 1.755759 0.000000 4.084150 3.733870 2.732228 4.716931 3.018616 2.288917 4.883920 5.618366 4.171016 5.871164 6.322485 6.302090 6.976097 6.947585 5.503939 6.161244 6.237038 4.798789 5.049246 4.318985 4.424319 2.859066 4.000267 2.195859 4.714540 5.257575 3.951915 3.483560 1.093970 2.705181 4.187884 5.538425 5.345060 5.722237 5.265562 6.078993 4.995451 3.988610 3.398883 3.668503 4.306824 0.000000 5.839608 5.472992 4.363598 6.393071 4.319607 3.855676 6.370008 7.325087 5.446181 7.293517 7.288222 7.303291 7.737425 8.057421 6.312819 7.127133 6.817989 5.519824 5.992797 4.577788 4.920332 3.547906 4.477885 2.174553 4.606167 5.929587 4.579577 2.717734 1.097580 2.703107 3.555315 5.414950 5.196629 6.285080 6.236685 6.651556 5.471706 4.993003 3.828641 2.392776 3.643238 1.765653 0.000000 5.061702 4.757815 3.522444 5.862142 3.678123 2.751281 5.962855 6.828794 5.032080 6.987149 6.848775 6.608972 7.400298 7.637979 6.463342 7.271499 7.041906 5.901918 5.755050 4.285463 4.648458 2.841125 3.290212 2.217836 3.647244 4.768217 2.969487 2.823553 1.093700 3.463738 2.937869 4.269458 4.502800 5.371909 5.040079 5.348196 3.828825 3.395607 2.110160 3.022616 3.870760 1.767687 1.764390 0.000000 6.415936 5.520871 4.534049 5.660008 3.465249 4.877417 4.850453 6.627594 3.693341 5.365278 4.639860 5.078765 4.753449 5.437004 3.180334 4.172334 3.328896 2.473565 3.341349 2.372185 2.410951 2.887189 4.240804 2.191550 4.421318 5.015758 5.379893 2.765065 3.455631 1.096027 4.137162 5.519660 4.210010 4.704716 5.333568 5.997821 6.286125 5.720428 5.373213 3.187272 2.430167 3.737064 3.710643 4.351701 0.000000 6.505455 5.823472 4.833991 6.245425 4.200700 4.879402 5.774881 7.171184 4.777500 6.433171 6.220734 6.573171 6.459189 6.960406 4.666360 5.516247 4.964906 3.746343 4.836352 3.736905 3.924166 3.578012 4.931410 2.182278 5.017764 6.062272 5.701736 2.742692 2.698718 1.097853 4.228455 6.063660 5.104032 5.997494 6.379122 6.981011 6.652722 6.076799 5.349383 2.577718 2.919160 3.015032 2.460838 3.725645 1.768655 0.000000 5.015608 4.243563 3.437255 4.514673 2.815925 3.780566 4.053799 5.421912 3.207150 4.731087 4.984704 5.370060 5.446621 5.575851 3.436021 4.147837 4.063310 2.521348 3.535232 3.342379 3.204966 2.853903 4.456099 2.187472 5.068142 5.347427 5.185928 3.475394 2.730496 1.095667 4.740978 6.126486 5.192902 5.334031 5.379594 6.379538 6.237027 5.263044 5.041415 3.783855 3.667982 2.500684 3.077100 3.749131 1.772011 1.772219 0.000000 8.275557 7.660135 6.270405 8.411317 5.596960 5.870217 7.942849 9.491474 6.610028 8.747136 7.235894 6.942035 7.256902 8.302367 7.232921 8.299586 7.253895 6.936585 6.516054 3.918964 4.683915 4.001981 3.514544 3.514460 2.158314 4.657552 4.116901 2.158334 4.115840 4.657640 1.096034 2.462768 2.471252 4.784354 5.602408 4.839081 4.282359 5.163861 3.862622 2.462707 2.471483 5.163437 4.278945 3.862757 4.784901 4.838827 5.602480 0.000000 6.891939 6.426591 5.056954 7.374568 4.725687 4.450933 7.167486 8.421759 5.967922 8.101654 7.095595 6.725116 7.378769 8.074503 7.092885 8.071922 7.376125 6.720071 6.258572 3.998130 4.644404 3.282722 2.852279 2.851969 2.168697 4.290785 2.896667 2.168759 2.895204 4.290386 1.097330 2.520358 3.060882 4.767162 5.013381 4.551576 3.243364 3.882249 2.313729 2.520582 3.060984 3.881810 3.239478 2.313372 4.767200 4.550818 5.012915 1.751534 0.000000 0.5206562 0.2920501 0.2830509 1 -745.274016446 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111111 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 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.48D-14 1.00D-09 XBig12= 9.52D+01 3.86D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.48D-14 1.00D-09 XBig12= 5.72D+00 4.03D-01. 147 vectors produced by pass 2 Test12= 2.48D-14 1.00D-09 XBig12= 9.67D-02 4.30D-02. 147 vectors produced by pass 3 Test12= 2.48D-14 1.00D-09 XBig12= 7.12D-04 2.93D-03. 147 vectors produced by pass 4 Test12= 2.48D-14 1.00D-09 XBig12= 3.90D-06 1.81D-04. 147 vectors produced by pass 5 Test12= 2.48D-14 1.00D-09 XBig12= 1.65D-08 1.29D-05. 100 vectors produced by pass 6 Test12= 2.48D-14 1.00D-09 XBig12= 6.87D-11 9.14D-07. 7 vectors produced by pass 7 Test12= 2.48D-14 1.00D-09 XBig12= 2.63D-13 6.03D-08. 3 vectors produced by pass 8 Test12= 2.48D-14 1.00D-09 XBig12= 1.03D-15 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 992 with 150 vectors. Isotropic polarizability for W= 0.000000 223.38 Bohr**3. 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16 H 1S 2S 3PX 3PY 3PZ 17 H 1S 2S 3PX 3PY 3PZ 18 H 1S 2S 3PX 3PY 3PZ 19 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 20 H 1S 2S 3PX 3PY 3PZ 21 H 1S 2S 3PX 3PY 3PZ 22 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 25 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 26 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 27 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 28 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 29 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 30 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 31 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 32 H 1S 2S 3PX 3PY 3PZ 33 H 1S 2S 3PX 3PY 3PZ 34 H 1S 2S 3PX 3PY 3PZ 35 H 1S 2S 3PX 3PY 3PZ 36 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 43 H 1S 2S 3PX 3PY 3PZ 44 H 1S 2S 3PX 3PY 3PZ 45 H 1S 2S 3PX 3PY 3PZ 46 H 1S 2S 3PX 3PY 3PZ 47 H 1S 2S 3PX 3PY 3PZ 48 H 1S 2S 3PX 3PY 3PZ 49 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 1 H 1S|2S|3PX|3PY|3PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 H 1S|2S|3PX|3PY|3PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|10 H 1S|2S|3PX|3PY|3PZ|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 H 1S|2S|3PX|3PY|3PZ|13 H 1S|2S|3PX|3PY|3PZ|14 H 1S|2S|3PX|3PY|3PZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 H 1S|2S|3PX|3PY|3PZ|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|29 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|30 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|31 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ|36 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|43 H 1S|2S|3PX|3PY|3PZ|44 H 1S|2S|3PX|3PY|3PZ|45 H 1S|2S|3PX|3PY|3PZ|46 H 1S|2S|3PX|3PY|3PZ|47 H 1S|2S|3PX|3PY|3PZ|48 H 1S|2S|3PX|3PY|3PZ|49 H 1S|2S|3PX|3PY|3PZ 0.53306 0.32852 0.00695 0.00199 0.00305 1.99655 0.67833 0.73138 0.74308 0.58640 0.48902 0.25846 0.19658 0.40230 0.00329 0.00405 0.00644 0.01194 0.00951 1.99664 0.67671 0.73771 0.72930 0.58847 0.51668 0.21164 0.28595 0.41319 0.00285 0.00610 0.00462 0.01079 0.01154 1.99652 0.67759 0.73818 0.73458 0.59133 0.50103 0.23378 0.24830 0.39439 0.00432 0.00519 0.00427 0.00924 0.01219 1.99720 0.67513 0.74314 0.75049 0.56089 0.53855 0.15994 0.16718 0.34859 0.00376 0.00526 0.00538 0.00927 0.00768 0.53315 0.34065 0.00250 0.00652 0.00343 1.99654 0.67704 0.74739 0.72803 0.59213 0.48324 0.19678 0.24604 0.40771 0.00290 0.00635 0.00441 0.00991 0.01056 0.53289 0.32672 0.00421 0.00529 0.00258 1.99669 0.67609 0.66752 0.75425 0.61137 0.43608 0.12257 0.17237 0.37236 0.00511 0.00832 0.00734 0.01717 0.01844 0.53090 0.33854 0.00255 0.00633 0.00335 1.99639 0.65737 0.70009 0.67850 0.70485 0.55766 0.30152 0.26223 0.29982 0.01185 0.00538 0.00671 0.01519 0.00662 0.52716 0.32273 0.00208 0.00223 0.00676 0.52929 0.32932 0.00659 0.00195 0.00225 0.52764 0.35337 0.00245 0.00634 0.00202 1.99639 0.65737 0.73109 0.72300 0.62932 0.55767 0.35046 0.33959 0.17349 0.01315 0.00785 0.01205 0.00803 0.00467 0.52761 0.35330 0.00284 0.00606 0.00191 0.52929 0.32934 0.00657 0.00233 0.00188 0.52716 0.32283 0.00353 0.00474 0.00280 1.99720 0.75176 0.80265 0.94817 0.74993 0.85678 0.41660 0.58774 0.34527 0.01006 0.00847 0.00810 0.00844 0.00518 0.52942 0.48723 0.00198 0.00607 0.00072 0.47323 0.40416 0.00083 0.01184 0.00109 1.99751 0.54996 0.26844 0.55351 0.57565 0.38631 0.11344 0.14002 0.12653 0.01341 0.00857 0.01331 0.00801 0.01180 1.99764 0.63967 0.66766 0.67173 0.72304 0.57236 0.24134 0.21027 0.29257 0.00685 0.00767 0.00677 0.00703 0.01086 1.99764 0.63966 0.66049 0.70422 0.69769 0.57241 0.23092 0.26076 0.25248 0.00951 0.00524 0.00789 0.00694 0.00959 1.99691 0.65005 0.68939 0.69032 0.70019 0.57522 0.29426 0.25517 0.30992 0.00832 0.00582 0.00830 0.00685 0.00921 1.99660 0.65114 0.70133 0.69778 0.69822 0.59915 0.32964 0.30422 0.33370 0.00790 0.00687 0.00431 0.00394 0.00947 1.99663 0.64942 0.70178 0.70653 0.68831 0.60478 0.30421 0.34015 0.33653 0.00870 0.00608 0.00425 0.00255 0.01086 1.99691 0.65004 0.69590 0.69344 0.69055 0.57525 0.29614 0.29944 0.26378 0.00741 0.00616 0.01018 0.00713 0.00764 1.99663 0.64941 0.69153 0.69929 0.70578 0.60480 0.29158 0.34153 0.34782 0.00663 0.00322 0.00881 0.00493 0.00886 1.99660 0.65113 0.70525 0.70369 0.68840 0.59920 0.34060 0.33842 0.28864 0.00792 0.00335 0.00947 0.00326 0.00849 1.99687 0.64817 0.70478 0.69736 0.68983 0.57390 0.33282 0.28268 0.25759 0.00966 0.00584 0.00780 0.00346 0.01105 0.52999 0.36519 0.00241 0.00261 0.00617 0.52943 0.36281 0.00559 0.00282 0.00290 0.52640 0.36067 0.00516 0.00273 0.00358 0.52493 0.35031 0.00424 0.00482 0.00235 0.52606 0.36016 0.00274 0.00242 0.00609 0.52499 0.35412 0.00276 0.00262 0.00590 0.52499 0.34536 0.00419 0.00496 0.00238 0.52726 0.35403 0.00342 0.00526 0.00297 0.52999 0.36519 0.00242 0.00506 0.00372 0.52943 0.36280 0.00558 0.00291 0.00282 0.52500 0.34530 0.00466 0.00436 0.00251 0.52498 0.35411 0.00219 0.00480 0.00430 0.52726 0.35405 0.00233 0.00308 0.00624 0.52640 0.36063 0.00590 0.00323 0.00235 0.52605 0.36014 0.00242 0.00468 0.00415 0.52492 0.35023 0.00463 0.00453 0.00224 0.53134 0.34904 0.00451 0.00449 0.00217 0.52924 0.35674 0.00556 0.00308 0.00280 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 H C C C C H C H C H C H H H C H H H N H H B C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.126423 -0.117310 -0.192193 -0.150897 0.027534 0.113752 -0.109025 0.128315 0.134314 0.118328 -0.204172 0.139034 0.130595 0.108180 -0.204107 0.108279 0.130585 0.138931 -0.496352 -0.025414 0.108846 0.233516 -0.055453 -0.055432 -0.199921 -0.344263 -0.360768 -0.199956 -0.360801 -0.344413 -0.221810 0.093623 0.096455 0.101459 0.113351 0.102532 0.109609 0.118121 0.107057 0.093628 0.096464 0.118177 0.109624 0.107043 0.101492 0.102553 0.113436 0.108451 0.102582 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 9 11 15 19 22 23 24 25 26 27 28 29 30 31 C C C C C C C C N B C C C C C C C C C 0.009113 -0.078442 -0.022582 0.027534 0.009303 0.134314 0.173636 0.173688 -0.387506 0.208102 -0.055453 -0.055432 -0.009843 -0.026920 -0.025980 -0.009865 -0.025957 -0.026933 -0.010777 -0.00000 228.298 13.714 253.161 9.360 -18.819 188.678 231.222 5.445 236.037 14.110 -17.381 184.590 -361.2062 -0.0006 -0.0005 -0.0003 2.9174 6.2495 9.2082 41.8531 58.8361 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -361.2059 41.8442 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0.0318452 -0.1443589 -0.106759 -0.1558326 0.0557976 -0.0712965 0.0932928 0.0058562 0.0665678 -0.0435654 0.0430959 -0.004153 -0.0903858 -0.1051553 0.0251902 -0.1246713 0.0133524 0.0456376 0.0294377 0.064407 0.0546454 0.0340252 0.0131039 -0.0082979 0.0610154 -0.1281829 -0.1208931 0.0470839 -0.1617878 -0.0555448 0.0560965 0.0150189 -0.0412714 0.0239775 0.0324061 0.0913568 -0.0619376 0.1108747 -0.1291271 -0.1251261 0.1137091 -0.061991 0.0856634 0.0216004 0.0512864 -0.0061099 0.0304132 0.0274843 0.060208 0.0269145 0.026117 0.0217224 -0.1162702 -0.1766149 0.0144101 -0.1021608 -0.113378 -0.0523162 -0.1434764 0.0382957 -0.1042162 -0.0484631 0.0818851 0.0255653 0.0608416 0.0387443 -0.0741381 -0.1741299 0.0360197 -0.1370483 -0.1484464 0.0048518 0.0245431 -0.005423 -0.0004172 -0.1028127 0.1388368 -0.072588 0.0703902 0.0212566 0.0126629 -0.0519277 0.032708 -0.0259492 228.2975663|13.713595|253.1612532|9.3604548|-18.818676|188.678239 0.000000032 0.000000639 -0.000001536 -0.000000087 0.000000637 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0.000000748 -0.000000820 -0.000001158 0.000000109 -0.000000480 0.000000767 -0.000000450 0.000000136 0.000001186 -0.000000448 0.000000378 0.000000749 -0.000000335 0.000000204 0.000000455 -0.000000420 0.000000946 0.000000732 -0.000000439 0.000000255 0.000001334 -0.000000697 0.000000525 0.000001617 -0.000000354 -0.000000385 0.000001207 -0.000000130 -0.000000715 0.000001243 -0.000000023 -0.000000704 -0.000000253 0.000000204 -0.000000324 -0.000000379 0.000000341 0.000000789 -0.000000176 0.000000527 -0.000001108 -0.000000222 0.000000542 -0.000001106 0.000000562 0.000000233 -0.000001129 -0.000000933 0.000000095 0.000000088 -0.000001068 0.000000388 -0.000000221 -0.000001179 0.000000380 -0.000000403 0.000001028 -0.000000425 0.000000343 0.000001075 -0.000000056 -0.000000385 228.99959999999987 AuxInfo=1/0/N:26,27,29,30,11,15,2,4,31,3,7,25,28,5,9,23,24,22,19;20;21/E:(1,2,3,4)(5,6)(12,13)(16,17);;/CRV:7.3,8.3,10.3,11.3,14.3,15.3;;/rA:49nHC3C3C3C3HC3HC3HCHHHCHHHNH0H0BCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;;s5;s22;s22;s23;s23;s23;s24;s24;s24;s25s28;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;/rC:.3061,.5475,-1.0712;1.3311,.4117,-.7398;2.2285,1.4708,-.816;1.7513,-.8164,-.2393;3.5701,1.3612,-.4035;1.8699,2.4165,-1.2116;3.0682,-.9586,.1764;1.0627,-1.653,-.1734;3.967,.1088,.0979;3.4101,-1.9125,.5695;6.0689,-1.046,-.2611;5.9733,-.7905,-1.3186;7.1281,-1.0026,.0124;5.7208,-2.0823,-.1195;5.4403,-.3472,1.9689;5.0514,-1.3383,2.2549;6.494,-.2976,2.262;4.8897,.4141,2.5255;5.3276,-.0806,.5405;6.1474,2.3814,.0068;5.9511,1.649,.1782;4.4738,2.6733,-.5577;5.0386,3.0383,-2.032;4.3094,3.845,.5496;6.0719,4.183,-1.9501;5.6966,1.8254,-2.7097;3.8677,3.477,-2.9407;5.4141,4.9109,.3806;2.9274,4.5188,.3892;4.3705,3.292,1.9827;5.641,5.3549,-1.0658;6.3036,4.5382,-2.9645;7.0147,3.7815,-1.5488;6.5644,1.469,-2.1429;4.9912,.9923,-2.8045;6.0458,2.0857,-3.7174;4.255,3.7586,-3.9283;3.1518,2.6635,-3.0907;3.3182,4.3382,-2.5501;5.1814,5.7801,1.0123;6.3614,4.5037,.7652;2.1141,3.8138,.5848;2.8321,5.3377,1.1137;2.7685,4.9452,-.6053;5.339,2.8237,2.1927;4.2281,4.0967,2.7158;3.5899,2.5422,2.1527;6.4115,6.1339,-1.0917;4.7303,5.817,-1.4673; Gaussian 16 GINC-IRENE3275 ZOUBRITL Me_cycloMe2-TS1 ES64L-G16RevC.01 16-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=6,ReadFC,TS,NoEigenTest) Pop=(Regular,Orbitals=20,CHelpG) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.99959999999987 AuxInfo=1/0/N:26,27,29,30,11,15,2,4,31,3,7,25,28,5,9,23,24,22,19;20;21/E:(1,2,3,4)(5,6)(12,13)(16,17);;/CRV:7.3,8.3,10.3,11.3,14.3,15.3;;/rA:49nHC3C3C3C3HC3HC3HCHHHCHHHNH0H0BCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;;s5;s22;s22;s23;s23;s23;s24;s24;s24;s25s28;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;/rC:.3061,.5475,-1.0712;1.3311,.4117,-.7398;2.2285,1.4708,-.816;1.7513,-.8164,-.2393;3.5701,1.3612,-.4035;1.8699,2.4165,-1.2116;3.0682,-.9586,.1764;1.0627,-1.653,-.1734;3.967,.1088,.0979;3.4101,-1.9125,.5695;6.0689,-1.046,-.2611;5.9733,-.7905,-1.3186;7.1281,-1.0026,.0124;5.7208,-2.0823,-.1195;5.4403,-.3472,1.9689;5.0514,-1.3383,2.2549;6.494,-.2976,2.262;4.8897,.4141,2.5255;5.3276,-.0806,.5405;6.1474,2.3814,.0068;5.9511,1.649,.1782;4.4738,2.6733,-.5577;5.0386,3.0383,-2.032;4.3094,3.845,.5496;6.0719,4.183,-1.9501;5.6966,1.8254,-2.7097;3.8677,3.477,-2.9407;5.4141,4.9109,.3806;2.9274,4.5188,.3892;4.3705,3.292,1.9827;5.641,5.3549,-1.0658;6.3036,4.5382,-2.9645;7.0147,3.7815,-1.5488;6.5644,1.469,-2.1429;4.9912,.9923,-2.8045;6.0458,2.0857,-3.7174;4.255,3.7586,-3.9283;3.1518,2.6635,-3.0907;3.3182,4.3382,-2.5501;5.1814,5.7801,1.0123;6.3614,4.5037,.7652;2.1141,3.8138,.5848;2.8321,5.3377,1.1137;2.7685,4.9452,-.6053;5.339,2.8237,2.1927;4.2281,4.0967,2.7158;3.5899,2.5422,2.1527;6.4115,6.1339,-1.0917;4.7303,5.817,-1.4673; NProcShared=64 Mem=60GB OldChk=Me_cycloMe2-TS1_DZ.chk Chk=Me_cycloMe2-TS1.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/5=1,6=300,8=6,10=3,11=1,18=20,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/5=1,6=300,8=6,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/5=1,6=300,8=6,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 Me_cycloMe2-TS1 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_cycloMe2-TS1.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. saddle point Step number 3 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00365 0.00116 0.00254 0.00279 0.00324 0.00372 0.00425 0.00440 0.00601 0.00634 0.00647 0.00799 0.01051 0.01269 0.01537 0.01551 0.01740 0.01812 0.01843 0.02028 0.02152 0.02190 0.02289 0.02379 0.02542 0.02738 0.02816 0.02881 0.03030 0.03499 0.03844 0.03953 0.04011 0.04204 0.04474 0.04580 0.04671 0.04677 0.04749 0.04755 0.04808 0.04858 0.04878 0.04888 0.04901 0.04961 0.04992 0.05043 0.05237 0.05336 0.05656 0.06250 0.06449 0.07273 0.07533 0.08100 0.08321 0.09453 0.09952 0.10748 0.10974 0.11212 0.11896 0.12012 0.12017 0.12398 0.12424 0.12436 0.12674 0.12995 0.13064 0.13403 0.13599 0.14124 0.14558 0.14631 0.14885 0.15054 0.15210 0.15513 0.15662 0.15763 0.16520 0.16968 0.17270 0.17486 0.18125 0.18661 0.18883 0.19301 0.19742 0.20092 0.21471 0.23961 0.24071 0.24635 0.25851 0.26695 0.27129 0.27337 0.27742 0.27986 0.28586 0.30227 0.31297 0.31812 0.31978 0.32536 0.32710 0.33217 0.33313 0.33494 0.33523 0.33543 0.33640 0.33676 0.33741 0.34042 0.34066 0.34067 0.34185 0.34239 0.34518 0.34543 0.34568 0.34728 0.34977 0.35084 0.35258 0.35431 0.36388 0.36601 0.36641 0.36842 0.37069 0.38098 0.39703 0.42801 0.47890 0.48735 0.51834 9.080362202e-10 0.00000000e+00 Linear search 1 2 0.00009876 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 2.04965 2.62246 2.62572 2.65717 2.04907 2.61889 2.04914 2.65231 3.02491 2.63791 2.05139 2.72525 2.06153 2.06691 2.08187 2.75252 2.08189 2.06694 2.06154 2.75257 3.59332 1.46730 3.39219 3.64443 3.05875 3.05889 2.91623 2.90285 2.91893 2.91618 2.91910 2.90279 2.88838 2.07529 2.07746 2.06875 2.06848 2.07305 2.07231 2.06508 2.06414 2.88830 2.07529 2.07748 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2.06414 2.88831 2.07529 2.07748 2.06502 2.07233 2.06416 2.06875 2.07306 2.06847 2.06904 2.07114 2.09181 2.10035 2.09103 2.14052 2.05967 2.08299 2.07638 2.10667 2.10013 2.03110 2.02887 2.22321 2.11330 2.08847 2.08141 2.11404 2.08856 2.08059 1.89336 1.89321 1.91198 1.88717 1.90565 1.97090 1.88737 1.89321 1.97077 1.89334 1.90566 1.91193 1.98080 1.98035 1.69689 1.95960 1.91636 1.91128 1.87644 1.95369 1.53967 2.05865 2.05956 1.56450 1.56381 1.76753 1.76924 2.08718 1.93042 1.95187 1.91452 1.89800 1.90276 1.86458 1.93010 1.91467 1.95230 1.90243 1.89805 1.86459 1.99329 1.90634 1.89917 1.92314 1.88768 1.84842 1.94722 1.94240 1.92941 1.88363 1.87696 1.88149 1.90860 1.94542 1.97579 1.87385 1.87340 1.88270 1.99316 1.90625 1.89930 1.92318 1.88776 1.84841 1.94551 1.90846 1.97604 1.87356 1.88273 1.87344 1.94729 1.92939 1.94241 1.87682 1.88372 1.88148 1.94585 1.90961 1.92308 1.90970 1.92318 1.84992 3.07121 3.13990 -3.14144 -0.00026 0.00003 3.14121 3.14157 -0.00003 0.00010 -3.14150 -0.00008 3.14050 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1.10545 -1.00313 1.06565 -3.12966 1.07458 -3.12096 -1.03065 -1.06222 1.02542 3.11573 -3.11319 -1.02554 1.06477 1.05959 -3.10881 -1.08154 -3.07049 -0.95570 1.07157 -1.05754 1.05725 3.08452 -1.06027 3.10818 1.08080 3.06999 0.95525 -1.07212 1.05699 -1.05776 -3.08513 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000458 0.000099 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.199081e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 19 20 20 21 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 21 22 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 31 40 41 42 43 44 45 46 47 48 49 1.0846 1.3877 1.3895 1.4061 1.0843 1.3859 1.0844 1.4035 1.6007 1.3959 1.0855 1.4421 1.0909 1.0938 1.1017 1.4566 1.1017 1.0938 1.0909 1.4566 1.9015 0.7765 1.7951 1.9285 1.6186 1.6187 1.5432 1.5361 1.5446 1.5432 1.5447 1.5361 1.5285 1.0982 1.0993 1.0947 1.0946 1.097 1.0966 1.0928 1.0923 1.5284 1.0982 1.0994 1.0928 1.0966 1.0923 1.0947 1.097 1.0946 1.0949 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 9 11 11 15 19 5 5 5 5 20 20 21 21 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 31 31 32 23 23 23 34 34 35 23 23 23 37 37 38 24 24 24 31 31 40 24 24 24 42 42 43 24 24 24 45 45 46 25 25 25 28 28 48 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 21 15 21 21 22 20 21 23 24 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 31 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 28 48 49 48 49 49 119.8519 120.341 119.8071 122.6427 118.0106 119.3467 118.9681 120.7032 120.3288 116.3735 116.2472 127.3792 121.0831 119.6609 119.256 121.1256 119.6647 119.2097 108.4812 108.4734 109.5479 108.1269 109.1856 112.9248 108.1382 108.4732 112.9179 108.4799 109.1865 109.5445 113.4914 113.466 97.2225 112.2787 109.7911 109.5153 107.518 111.939 88.2155 117.9523 118.0029 89.6382 89.603 101.2755 101.3706 119.5856 110.6041 111.834 109.6951 108.7473 109.0197 106.8322 110.5868 109.702 111.8589 109.0018 108.7497 106.8328 114.2068 109.225 108.8146 110.1877 108.1564 105.9068 111.5681 111.2911 110.5464 107.9241 107.5421 107.8016 109.3545 111.4645 113.2045 107.3638 107.3384 107.8708 114.1999 109.2199 108.8214 110.19 108.1604 105.9065 111.4693 109.3467 113.2189 107.3473 107.8725 107.3401 111.5718 110.5454 111.2923 107.5341 107.9282 107.8013 111.4887 109.4126 110.1843 109.4176 110.19 105.9926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A101 19 21 20 3 -1 175.971 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 3 9 9 9 9 4 4 10 10 5 5 5 7 7 7 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 9 11 15 19 19 19 5 5 5 20 20 20 21 21 21 24 24 24 5 5 5 20 20 20 21 21 21 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 25 25 25 27 27 27 22 22 22 25 25 25 26 26 26 22 22 22 29 29 29 30 30 30 22 22 22 28 28 28 30 30 30 22 22 22 28 28 28 29 29 29 23 23 23 32 32 32 33 33 33 24 24 24 40 40 40 41 41 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 19 19 19 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 22 22 22 22 22 22 22 22 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 5 6 5 6 7 8 7 8 9 22 9 22 9 10 9 10 7 19 7 19 20 21 23 24 20 21 23 24 5 19 5 19 11 15 21 11 15 21 9 15 21 9 15 21 9 15 21 9 11 21 9 11 21 9 11 21 22 22 22 5 23 24 25 26 27 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 31 40 41 31 40 41 31 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 28 48 49 28 48 49 28 48 49 25 48 49 25 48 49 25 48 -179.9917 -0.0144 0.0016 179.9788 179.9993 -0.0013 0.0061 -179.9945 -0.0051 179.9387 -179.9821 -0.0382 -0.01 -179.9996 179.9906 0.0009 0.0012 -179.9987 -179.9354 0.0647 179.9296 179.9943 -78.1806 78.0572 -0.1337 -0.069 101.7561 -102.0061 0.0064 -179.9938 179.9961 -0.0041 -115.3031 114.9558 -0.0116 64.697 -65.044 179.9885 50.9008 -178.7621 -56.6825 169.5671 -60.0958 61.9838 -70.1131 60.2241 -177.6963 70.1083 -60.2419 177.5218 -169.5614 60.0884 -62.1478 -50.8982 178.7516 56.5154 -0.0277 118.1771 -118.1119 0.0483 -118.1148 118.2699 -170.465 -49.0978 69.2452 -55.6544 65.7129 -175.9441 -76.4597 44.9076 163.2506 33.6836 155.0509 -86.6061 170.4494 -69.2897 49.074 55.6472 175.908 -65.7282 76.38 -163.3591 -44.9954 -33.7113 86.5495 -155.0867 -45.7758 -169.658 75.1622 -168.9506 67.1672 -48.0126 74.9169 -48.9653 -164.1451 -61.506 59.1054 178.8722 60.928 -178.4606 -58.6938 178.4595 -60.9291 58.8377 177.7615 -63.6836 58.1412 56.5131 175.068 -63.1072 -60.839 57.7159 179.5407 45.8369 169.7131 -75.1065 -74.842 49.0342 164.2147 169.0333 -67.0905 48.09 63.9547 -177.5128 -57.8864 -174.8252 -56.2927 63.3338 -57.4793 61.0533 -179.3203 61.5742 -178.8123 -59.0458 -60.856 58.7574 178.524 -178.368 -58.7545 61.012 60.7109 -178.1206 -61.9668 -175.9255 -54.757 61.3969 -60.5916 60.5769 176.7307 -60.748 178.0863 61.9263 175.8984 54.7328 -61.4273 60.5614 -60.6043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 5 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 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. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 1 No pseudopotential on this center. 49 49 49 1.00e+00 60 F 0.000000 1.085784 0.000000 2.147883 1.390249 0.000000 2.154285 1.391169 2.406552 0.000000 3.429557 2.455146 1.407859 2.841957 0.000000 2.441011 2.128837 1.085980 3.377984 2.158055 0.000000 3.384396 2.394731 2.755330 1.388242 2.443249 3.841006 0.000000 2.494101 2.157732 3.395576 1.085540 3.927473 4.276658 2.150940 0.000000 3.868040 2.782369 2.390120 2.424652 1.406201 3.381986 1.397603 3.407690 0.000000 4.287037 3.382125 3.842220 2.146465 3.418972 4.927937 1.086935 2.475811 2.148999 0.000000 6.033698 4.980051 4.625013 4.323728 3.472575 5.524792 3.033690 5.043597 2.424964 2.917166 0.000000 5.828267 4.830153 4.403364 4.357788 3.353003 5.209026 3.271489 5.115523 2.615417 3.375393 1.092024 0.000000 7.079319 6.014256 5.550668 5.385862 4.291831 6.390339 4.063429 6.102948 3.351869 3.867998 1.094783 1.774791 0.000000 6.094310 5.086694 5.030497 4.168148 4.069891 6.021711 2.895953 4.678093 2.814988 2.417149 1.102413 1.780512 1.778692 0.000000 6.033502 4.979830 4.623482 4.324919 3.470531 5.522769 3.035402 5.045578 2.424707 2.920632 2.420070 3.359804 2.665795 2.729669 0.000000 6.093993 5.086357 5.028902 4.169356 4.067954 6.019642 2.897762 4.680260 2.814670 2.421512 2.729673 3.730857 3.074780 2.576697 1.102416 0.000000 7.079157 6.014079 5.549383 5.386842 4.290165 6.388574 4.064738 6.104616 3.351695 3.870661 2.665833 3.651591 2.441255 3.074781 1.094789 1.778780 0.000000 5.827855 4.829696 4.400501 4.359784 3.349249 5.205229 3.274188 5.118866 2.614927 3.380550 3.359760 4.171622 3.651523 3.730852 1.092029 1.780538 1.774787 0.000000 5.311078 4.225329 3.721716 3.733497 2.461417 4.610902 2.451145 4.601191 1.443223 2.652030 1.457449 2.092136 2.090668 2.144115 1.457477 2.144104 2.090707 2.092099 0.000000 6.216618 5.256772 4.106567 5.441640 2.802060 4.447750 4.545892 6.493232 3.150680 5.123108 3.438683 3.442079 3.523208 4.485815 3.434340 4.482256 3.518924 3.434486 2.649156 0.000000 5.885669 4.870148 3.857226 4.887816 2.467899 4.379126 3.887236 5.909579 2.513037 4.392490 2.733105 2.862218 2.905831 3.750294 2.729895 3.747787 2.902782 2.856825 1.873912 0.777318 0.000000 4.706649 3.876115 2.560068 4.437437 1.600621 2.696951 3.962933 5.522627 2.695019 4.840585 4.057744 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201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 1 H 1S|2S|3S|4S|5PX|5PY|5PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|29 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|31 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 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|43 H 1S|2S|3S|4S|5PX|5PY|5PZ|44 H 1S|2S|3S|4S|5PX|5PY|5PZ|45 H 1S|2S|3S|4S|5PX|5PY|5PZ|46 H 1S|2S|3S|4S|5PX|5PY|5PZ|47 H 1S|2S|3S|4S|5PX|5PY|5PZ|48 H 1S|2S|3S|4S|5PX|5PY|5PZ|49 H 1S|2S|3S|4S|5PX|5PY|5PZ 0.27258 0.49442 0.03179 -0.05112 0.01335 0.00451 0.00654 1.10440 0.88465 0.22768 0.23415 0.17776 0.75308 0.51457 0.52552 0.44412 0.46400 0.26078 0.17169 0.34873 0.08692 0.05536 0.10265 0.03812 0.00506 0.00657 0.01101 0.02070 0.01586 1.10442 0.88461 0.23109 0.22771 0.17851 0.75301 0.51868 0.51449 0.44316 0.45661 0.19103 0.27810 0.36849 -0.35532 -0.02590 0.16806 0.00652 0.00439 0.01016 0.00746 0.01850 0.01932 1.10440 0.88467 0.23115 0.22950 0.17932 0.75293 0.52151 0.51845 0.44823 0.45783 0.21040 0.23107 0.33740 0.31108 0.02334 0.10181 0.00977 0.00680 0.00884 0.00711 0.01530 0.02116 1.10450 0.88449 0.22950 0.23155 0.16903 0.75439 0.53022 0.53236 0.42435 0.48416 0.21281 0.18326 0.32646 -0.20358 -0.18079 -0.17514 -0.12376 0.00606 0.00899 0.00917 0.01520 0.01459 0.27516 0.48106 0.04070 -0.05919 0.00530 0.01260 0.00705 1.10438 0.88463 0.23539 0.22674 0.17967 0.75312 0.52490 0.51311 0.44772 0.44220 0.16077 0.24378 0.35672 -0.13418 0.00534 0.01123 0.05900 0.00447 0.01061 0.00717 0.01632 0.01812 0.27246 0.49448 0.02854 -0.04566 0.00850 0.01036 0.00571 1.10450 0.88469 0.20287 0.23672 0.18563 0.75383 0.48542 0.52982 0.46144 0.40692 0.08517 0.22233 0.34136 -0.10441 0.40841 -0.20068 -0.02637 0.00806 0.01350 0.01244 0.02943 0.03186 0.27282 0.48763 0.04494 -0.04196 0.00551 0.01227 0.00702 1.10438 0.88484 0.21427 0.20518 0.21586 0.73818 0.50951 0.49522 0.51189 0.49729 0.29125 0.26563 0.29952 0.03548 0.02478 -0.01606 -0.01679 0.01679 0.00785 0.00951 0.02189 0.00954 0.27319 0.47397 0.04357 0.02833 0.00438 0.00473 0.01272 0.27298 0.48144 0.04939 -0.00675 0.01225 0.00414 0.00470 0.27231 0.47957 0.06817 0.00464 0.00499 0.01170 0.00429 1.10438 0.88484 0.22530 0.22183 0.18816 0.73821 0.52962 0.52403 0.46296 0.49709 0.34706 0.34661 0.16271 0.03511 0.03804 -0.00657 -0.03909 0.01845 0.01174 0.01770 0.01110 0.00659 0.27229 0.47955 0.06791 0.00443 0.00581 0.01148 0.00368 0.27298 0.48143 0.04929 -0.00687 0.01235 0.00494 0.00381 0.27319 0.47399 0.04378 0.02889 0.00711 0.00925 0.00548 1.09537 0.89599 0.25046 0.30866 0.22992 0.83904 0.58247 0.67540 0.54848 0.73978 0.36857 0.56816 0.32620 -0.52682 0.02157 -0.02551 -0.06366 0.00876 0.00729 0.00695 0.00714 0.00421 0.26250 0.52080 0.16885 -0.06785 0.00361 0.01083 0.00136 0.23894 0.44280 0.21729 -0.09821 0.00177 0.02001 0.00190 1.13297 0.85353 0.07884 0.17669 0.18695 0.64449 0.19958 0.38122 0.39234 0.43114 0.07865 0.07727 0.07618 0.51729 0.33101 0.36404 0.42311 0.02798 0.01838 0.02833 0.01771 0.02383 1.10441 0.88503 0.20083 0.20227 0.22066 0.72079 0.49370 0.49109 0.52800 0.51370 0.28189 0.29327 0.32412 -0.30386 0.07324 -0.01283 0.09038 0.01208 0.01287 0.01193 0.01234 0.01820 1.10441 0.88503 0.19840 0.21407 0.21128 0.72078 0.48861 0.51423 0.50991 0.51373 0.27182 0.31604 0.31151 -0.30619 -0.04173 0.15213 0.03993 0.01605 0.00963 0.01366 0.01219 0.01587 1.10437 0.88489 0.20997 0.20972 0.21461 0.73461 0.50104 0.50641 0.50806 0.47889 0.29245 0.23337 0.33184 -0.12097 0.00012 -0.00598 -0.00184 0.01288 0.00893 0.01286 0.01102 0.01421 1.10431 0.88486 0.21493 0.21306 0.21382 0.73550 0.50667 0.50626 0.50473 0.48096 0.32908 0.28492 0.33698 0.09049 0.01166 -0.03595 0.00580 0.01135 0.00995 0.00645 0.00593 0.01355 1.10431 0.88483 0.21464 0.21724 0.21001 0.73449 0.50769 0.50999 0.49910 0.49235 0.29461 0.34241 0.33588 -0.01148 0.01681 0.02474 0.00910 0.01253 0.00886 0.00612 0.00389 0.01540 1.10437 0.88489 0.21252 0.21163 0.21017 0.73460 0.50610 0.50452 0.50488 0.47895 0.28760 0.30848 0.26163 -0.12092 -0.00527 0.05652 -0.05891 0.01150 0.01008 0.01584 0.01098 0.01151 1.10431 0.88483 0.21031 0.21429 0.21727 0.73448 0.50129 0.50571 0.50975 0.49247 0.27700 0.34861 0.34742 -0.01063 0.02056 0.04790 -0.01833 0.00927 0.00503 0.01236 0.00747 0.01266 1.10431 0.88486 0.21677 0.21616 0.20888 0.73549 0.50929 0.50967 0.49868 0.48095 0.34420 0.34343 0.26355 0.09107 0.00303 0.00139 -0.02198 0.01156 0.00523 0.01394 0.00462 0.01188 1.10432 0.88493 0.21648 0.21242 0.20906 0.73299 0.51210 0.50638 0.50943 0.46508 0.35108 0.29958 0.21664 0.16368 0.01701 0.00779 -0.00132 0.01523 0.00946 0.01232 0.00543 0.01624 0.27402 0.47655 0.06771 -0.02576 0.00478 0.00505 0.01133 0.27427 0.47628 0.06841 0.00201 0.01009 0.00552 0.00556 0.27321 0.47792 0.06883 -0.00756 0.00965 0.00554 0.00715 0.27245 0.47298 0.06289 -0.03907 0.00817 0.00918 0.00486 0.27181 0.47931 0.05753 -0.01452 0.00557 0.00496 0.01121 0.27162 0.47764 0.05611 -0.01170 0.00552 0.00539 0.01094 0.27277 0.47215 0.04799 -0.00683 0.00810 0.00954 0.00490 0.27373 0.47877 0.06133 -0.02637 0.00684 0.00994 0.00611 0.27402 0.47652 0.06776 -0.02576 0.00491 0.00931 0.00694 0.27427 0.47630 0.06854 0.00213 0.01017 0.00573 0.00527 0.27278 0.47213 0.04815 -0.00673 0.00884 0.00848 0.00522 0.27162 0.47762 0.05610 -0.01164 0.00447 0.00911 0.00827 0.27373 0.47872 0.06135 -0.02624 0.00489 0.00605 0.01195 0.27321 0.47791 0.06878 -0.00791 0.01102 0.00645 0.00487 0.27181 0.47932 0.05757 -0.01444 0.00502 0.00890 0.00783 0.27245 0.47296 0.06271 -0.03902 0.00883 0.00868 0.00470 0.27380 0.48484 0.04101 -0.05310 0.00859 0.00865 0.00458 0.27435 0.48038 0.06383 0.02749 0.01063 0.00583 0.00564 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 H C C C C H C H C H C H H H C H H H N H H B C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.227933 -0.453356 -0.003103 -0.612046 0.562203 0.237319 -0.071212 0.225609 -0.072925 0.211767 -0.326016 0.159122 0.181846 0.154318 -0.325890 0.154841 0.182070 0.158310 0.131558 0.099902 0.175506 -1.461530 -0.174087 -0.171370 -0.141482 -0.435309 -0.433528 -0.141647 -0.434028 -0.436982 -0.466316 0.186319 0.157857 0.165275 0.208548 0.184131 0.184476 0.191370 0.189650 0.186293 0.157598 0.191131 0.184459 0.189558 0.165676 0.184008 0.208697 0.231629 0.131846 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 68 69 70 71 72 73 74 75 76 77 O O O O O V V V V V -0.352607 -0.346980 -0.326229 -0.310244 -0.307880 0.037268 0.044791 0.047195 0.049227 0.054204 1.230745 1.443860 1.180248 1.269210 1.718890 0.149841 0.131821 0.128953 0.303697 1.145525 7.417685547890D+02 0.6489 -1.6321 0.6932 1.8882 -112.8286 -123.4711 -125.1711 -7.9107 5.7178 -1.5771 7.6617 -2.9809 -4.6809 -7.9107 5.7178 -1.5771 -1508.5213 -760.5455 153.5858 -540.7291 -290.8115 81.2738 -536.5742 -251.4665 48.5593 -2.5443 -14923.8677 -6630.8236 -1816.4977 -3703.1234 879.8117 -3546.7755 536.5022 703.3707 537.1946 -3757.4201 -2910.0577 -1407.3348 179.3468 229.0341 -1177.3918 0 -745.4255664 6.11E-9 1.425E-6 5.6962979,-2.2161917,-3.4801062,-5.8814308,4.2510091,-1.172503 C01 [X(C17H30B1N1)] 0.2552823 -0.6421108 0.2727444 -0.000000651 0.000000138 -0.000001998 -0.000001667 -0.000000156 -0.000001636 0.000000050 0.000000213 -0.000001261 -0.000001713 -0.000000808 -0.000000695 0.000000180 0.000004154 -0.000001283 0.000000304 0.000000702 -0.000001969 0.000000861 -0.000002315 0.000001139 -0.000000741 -0.000000650 -0.000000735 -0.000000601 0.000000011 -0.000000697 -0.000000275 -0.000000603 0.000000530 0.000000751 -0.000002228 0.000001344 -0.000000182 -0.000001603 0.000001299 0.000000105 0.000000211 0.000001930 -0.000000815 0.000000377 0.000001547 -0.000000794 0.000000378 0.000003952 -0.000001399 0.000000372 0.000000282 -0.000000970 0.000000422 0.000001422 -0.000001148 -0.000001505 0.000000722 0.000001242 0.000000914 0.000000282 -0.000001035 0.000005194 -0.000000611 -0.000002028 -0.000004752 0.000003404 0.000005548 0.000002269 0.000000732 -0.000000423 -0.000000433 0.000000381 -0.000000893 -0.000000071 -0.000001014 0.000000064 -0.000001116 0.000000177 -0.000000085 0.000001193 0.000000816 0.000002595 -0.000001311 -0.000000645 -0.000001116 -0.000001328 -0.000000135 0.000000869 0.000000187 0.000000407 -0.000002584 -0.000001188 -0.000002922 0.000000729 -0.000000329 0.000000090 0.000001821 -0.000000127 -0.000000184 0.000001059 -0.000000380 0.000000973 0.000001834 -0.000000349 0.000002254 0.000000471 -0.000001141 0.000000224 0.000002368 -0.000001346 0.000000030 0.000001323 -0.000000275 -0.000001361 0.000000785 -0.000001078 -0.000000939 0.000000394 0.000000388 -0.000000920 -0.000000388 0.000001269 0.000000108 -0.000000092 0.000000025 0.000000649 -0.000000911 0.000001250 -0.000000917 -0.000001298 0.000000917 -0.000001388 -0.000000113 0.000000246 -0.000002268 0.000000781 0.000000323 -0.000000425 -0.000001214 0.000000436 0.000000596 -0.000002093 0.000002826 -0.000000324 0.000000896 0.000000432 0.000000028 0.000000197 0.000000244 -0.000000990 228.99959999999987 AuxInfo=1/0/N:26,27,29,30,11,15,2,4,31,3,7,25,28,5,9,23,24,22,19;20;21/E:(1,2,3,4)(5,6)(12,13)(16,17);;/CRV:7.3,8.3,10.3,11.3,14.3,15.3;;/rA:49nHC3C3C3C3HC3HC3HCHHHCHHHNH0H0BCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;;s5;s22;s22;s23;s23;s23;s24;s24;s24;s25s28;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;/rC:.3132,.5534,-1.0707;1.3368,.416,-.7393;2.2345,1.4716,-.8139;1.7543,-.8118,-.2406;3.574,1.3587,-.4013;1.8778,2.4166,-1.2081;3.0686,-.9558,.1747;1.0651,-1.6465,-.1759;3.9692,.108,.0983;3.4068,-1.9101,.5662;6.0671,-1.0524,-.2596;5.9715,-.7992,-1.3164;7.1256,-1.0099,.0127;5.7173,-2.087,-.1155;5.4392,-.3529,1.9694;5.0499,-1.3438,2.2527;6.4917,-.3039,2.2629;4.8892,.4069,2.5264;5.3276,-.0866,.5417;6.1589,2.4003,.0048;5.9537,1.6704,.1723;4.4757,2.6722,-.5564;5.0369,3.0375,-2.03;4.3086,3.8436,.5481;6.0679,4.1829,-1.9499;5.6962,1.8263,-2.7068;3.8672,3.4757,-2.9387;5.4107,4.9104,.3787;2.9277,4.5172,.388;4.3711,3.2921,1.9805;5.637,5.3534,-1.0665;6.2944,4.5372,-2.9644;7.0118,3.7832,-1.5526;6.5588,1.4668,-2.1365;4.9906,.9957,-2.8098;6.0506,2.0916,-3.7104;4.2583,3.76,-3.9229;3.1545,2.6619,-3.0936;3.3162,4.3337,-2.5471;5.1736,5.7782,1.0085;6.3573,4.5069,.7657;2.1146,3.8157,.5905;2.8383,5.3384,1.1093;2.7669,4.9387,-.6067;5.3366,2.8197,2.1881;4.2347,4.0998,2.7102;3.5875,2.548,2.1545;6.4068,6.1315,-1.0923;4.7274,5.815,-1.4674; Gaussian 16 GINC-IRENE3275 ZOUBRITL Me_cycloMe2-TS1 ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.99959999999987 AuxInfo=1/0/N:26,27,29,30,11,15,2,4,31,3,7,25,28,5,9,23,24,22,19;20;21/E:(1,2,3,4)(5,6)(12,13)(16,17);;/CRV:7.3,8.3,10.3,11.3,14.3,15.3;;/rA:49nHC3C3C3C3HC3HC3HCHHHCHHHNH0H0BCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;;s5;s22;s22;s23;s23;s23;s24;s24;s24;s25s28;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;/rC:.3132,.5534,-1.0707;1.3368,.416,-.7393;2.2345,1.4716,-.8139;1.7543,-.8118,-.2406;3.574,1.3587,-.4013;1.8778,2.4166,-1.2081;3.0686,-.9558,.1747;1.0651,-1.6465,-.1759;3.9692,.108,.0983;3.4068,-1.9101,.5662;6.0671,-1.0524,-.2596;5.9715,-.7992,-1.3164;7.1256,-1.0099,.0127;5.7173,-2.087,-.1155;5.4392,-.3529,1.9694;5.0499,-1.3438,2.2527;6.4917,-.3039,2.2629;4.8892,.4069,2.5264;5.3276,-.0866,.5417;6.1589,2.4003,.0048;5.9537,1.6704,.1723;4.4757,2.6722,-.5564;5.0369,3.0375,-2.03;4.3086,3.8436,.5481;6.0679,4.1829,-1.9499;5.6962,1.8263,-2.7068;3.8672,3.4757,-2.9387;5.4107,4.9104,.3787;2.9277,4.5172,.388;4.3711,3.2921,1.9805;5.637,5.3534,-1.0665;6.2944,4.5372,-2.9644;7.0118,3.7832,-1.5526;6.5588,1.4668,-2.1365;4.9906,.9957,-2.8098;6.0506,2.0917,-3.7104;4.2583,3.76,-3.9229;3.1545,2.6619,-3.0936;3.3162,4.3337,-2.5471;5.1736,5.7782,1.0085;6.3573,4.5069,.7657;2.1146,3.8157,.5905;2.8383,5.3384,1.1093;2.7669,4.9387,-.6067;5.3366,2.8197,2.1881;4.2347,4.0998,2.7102;3.5875,2.548,2.1545;6.4068,6.1315,-1.0923;4.7274,5.815,-1.4674; Me_cycloMe2-TS1 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 19 20 20 21 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 21 22 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 31 40 41 42 43 44 45 46 47 48 49 1.0846 1.3877 1.3895 1.4061 1.0843 1.3859 1.0844 1.4035 1.6007 1.3959 1.0855 1.4421 1.0909 1.0938 1.1017 1.4566 1.1017 1.0938 1.0909 1.4566 1.9015 0.7765 1.7951 1.9285 1.6186 1.6187 1.5432 1.5361 1.5446 1.5432 1.5447 1.5361 1.5285 1.0982 1.0993 1.0947 1.0946 1.097 1.0966 1.0928 1.0923 1.5284 1.0982 1.0994 1.0928 1.0966 1.0923 1.0947 1.097 1.0946 1.0949 1.096 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 9 11 11 15 19 5 5 5 5 20 20 21 21 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 31 31 32 23 23 23 34 34 35 23 23 23 37 37 38 24 24 24 31 31 40 24 24 24 42 42 43 24 24 24 45 45 46 25 25 25 28 28 48 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 21 15 21 21 22 20 21 23 24 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 31 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 28 48 49 48 49 49 119.8519 120.341 119.8071 122.6427 118.0106 119.3467 118.9681 120.7032 120.3288 116.3735 116.2472 127.3792 121.0831 119.6609 119.256 121.1256 119.6647 119.2097 108.4812 108.4734 109.5479 108.1269 109.1856 112.9248 108.1382 108.4732 112.9179 108.4799 109.1865 109.5445 113.4914 113.466 97.2225 112.2787 109.7911 109.5153 107.518 111.939 88.2155 117.9523 118.0029 89.6382 89.603 101.2755 101.3706 119.5856 110.6041 111.834 109.6951 108.7473 109.0197 106.8322 110.5868 109.702 111.8589 109.0018 108.7497 106.8328 114.2068 109.225 108.8146 110.1877 108.1564 105.9068 111.5681 111.2911 110.5464 107.9241 107.5421 107.8016 109.3545 111.4645 113.2045 107.3638 107.3384 107.8708 114.1999 109.2199 108.8214 110.19 108.1604 105.9065 111.4693 109.3467 113.2189 107.3473 107.8725 107.3401 111.5718 110.5454 111.2923 107.5341 107.9282 107.8013 111.4887 109.4126 110.1843 109.4176 110.19 105.9926 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A101 A102 19 19 21 21 20 20 3 3 -1 -2 175.971 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9055 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 3 9 9 9 9 4 4 10 10 5 5 5 7 7 7 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 9 11 15 19 19 19 5 5 5 20 20 20 21 21 21 24 24 24 5 5 5 20 20 20 21 21 21 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 25 25 25 27 27 27 22 22 22 25 25 25 26 26 26 22 22 22 29 29 29 30 30 30 22 22 22 28 28 28 30 30 30 22 22 22 28 28 28 29 29 29 23 23 23 32 32 32 33 33 33 24 24 24 40 40 40 41 41 41 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 19 19 19 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 22 22 22 22 22 22 22 22 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 5 6 5 6 7 8 7 8 9 22 9 22 9 10 9 10 7 19 7 19 20 21 23 24 20 21 23 24 5 19 5 19 11 15 21 11 15 21 9 15 21 9 15 21 9 15 21 9 11 21 9 11 21 9 11 21 22 22 22 5 23 24 25 26 27 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 31 40 41 31 40 41 31 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 28 48 49 28 48 49 28 48 49 25 48 49 25 48 49 25 48 49 -179.9917 -0.0144 0.0016 179.9788 179.9993 -0.0013 0.0061 -179.9945 -0.0051 179.9387 -179.9821 -0.0382 -0.01 -179.9996 179.9906 0.0009 0.0012 -179.9987 -179.9354 0.0647 179.9296 179.9943 -78.1806 78.0572 -0.1337 -0.069 101.7561 -102.0061 0.0064 -179.9938 179.9961 -0.0041 -115.3031 114.9558 -0.0116 64.697 -65.044 179.9885 50.9008 -178.7621 -56.6825 169.5671 -60.0958 61.9838 -70.1131 60.2241 -177.6963 70.1083 -60.2419 177.5218 -169.5614 60.0884 -62.1478 -50.8982 178.7516 56.5154 -0.0277 118.1771 -118.1119 0.0483 -118.1148 118.2699 -170.465 -49.0978 69.2452 -55.6544 65.7129 -175.9441 -76.4597 44.9076 163.2506 33.6836 155.0509 -86.6061 170.4494 -69.2897 49.074 55.6472 175.908 -65.7282 76.38 -163.3591 -44.9954 -33.7113 86.5495 -155.0867 -45.7758 -169.658 75.1622 -168.9506 67.1672 -48.0126 74.9169 -48.9653 -164.1451 -61.506 59.1054 178.8722 60.928 -178.4606 -58.6938 178.4595 -60.9291 58.8377 177.7615 -63.6836 58.1412 56.5131 175.068 -63.1072 -60.839 57.7159 179.5407 45.8369 169.7131 -75.1065 -74.842 49.0342 164.2147 169.0333 -67.0905 48.09 63.9547 -177.5128 -57.8864 -174.8252 -56.2927 63.3338 -57.4793 61.0533 -179.3203 61.5742 -178.8123 -59.0458 -60.856 58.7574 178.524 -178.368 -58.7545 61.012 60.7109 -178.1206 -61.9668 -175.9255 -54.757 61.3969 -60.5916 60.5769 176.7307 -60.748 178.0863 61.9263 175.8984 54.7328 -61.4273 60.5614 -60.6043 -176.7643 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.00346 0.00091 0.00229 0.00273 0.00285 0.00340 0.00380 0.00407 0.00541 0.00616 0.00635 0.00791 0.00859 0.01247 0.01363 0.01509 0.01676 0.01774 0.01811 0.01995 0.02020 0.02109 0.02229 0.02327 0.02527 0.02705 0.02792 0.02909 0.02979 0.03377 0.03785 0.03884 0.03942 0.04127 0.04394 0.04498 0.04568 0.04576 0.04616 0.04626 0.04717 0.04763 0.04774 0.04784 0.04805 0.04855 0.04863 0.04922 0.05059 0.05223 0.05510 0.06175 0.06206 0.07162 0.07409 0.07854 0.08230 0.08998 0.09277 0.10616 0.10783 0.11048 0.11621 0.11746 0.11868 0.12164 0.12174 0.12288 0.12441 0.12710 0.12882 0.13174 0.13319 0.13964 0.14169 0.14357 0.14716 0.14789 0.14966 0.15217 0.15426 0.15529 0.16255 0.16671 0.17060 0.17234 0.17895 0.18458 0.18736 0.19254 0.19561 0.19934 0.21033 0.23207 0.23975 0.24420 0.25237 0.26077 0.26921 0.27082 0.27483 0.27740 0.28303 0.30064 0.31109 0.31295 0.31466 0.32088 0.32260 0.32850 0.32918 0.32962 0.32990 0.33044 0.33093 0.33129 0.33251 0.33522 0.33546 0.33568 0.33767 0.33813 0.34024 0.34114 0.34134 0.34230 0.34472 0.34571 0.34714 0.35030 0.35884 0.36071 0.36151 0.36393 0.36509 0.37601 0.39122 0.42016 0.46956 0.47884 0.50953 R23 R24 R21 A37 A33 1 0.68416 0.43630 0.29205 -0.22247 0.10116 D83 D70 D82 D71 A45 Angle between quadratic step and forces= 82.16 degrees. 1 2 0.00010761 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 2.04965 2.62246 2.62572 2.65717 2.04907 2.61889 2.04914 2.65231 3.02491 2.63791 2.05139 2.72525 2.06153 2.06691 2.08187 2.75252 2.08189 2.06694 2.06154 2.75257 3.59332 1.46730 3.39219 3.64443 3.05875 3.05889 2.91623 2.90285 2.91893 2.91618 2.91910 2.90279 2.88838 2.07529 2.07746 2.06875 2.06848 2.07305 2.07231 2.06508 2.06414 2.88830 2.07529 2.07748 2.06502 2.07233 2.06416 2.06874 2.07306 2.06847 2.06904 2.07114 2.09181 2.10035 2.09103 2.14052 2.05967 2.08299 2.07638 2.10667 2.10013 2.03110 2.02890 2.22319 2.11330 2.08848 2.08141 2.11404 2.08854 2.08060 1.89335 1.89322 1.91197 1.88717 1.90565 1.97091 1.88737 1.89321 1.97079 1.89333 1.90566 1.91191 1.98080 1.98035 1.69685 1.95963 1.91622 1.91140 1.87654 1.95370 1.53965 2.05866 2.05954 1.56448 1.56387 1.76759 1.76925 2.08716 1.93041 1.95187 1.91454 1.89800 1.90275 1.86457 1.93010 1.91466 1.95231 1.90244 1.89804 1.86458 1.99329 1.90634 1.89917 1.92314 1.88769 1.84842 1.94723 1.94240 1.92940 1.88363 1.87696 1.88149 1.90860 1.94542 1.97579 1.87385 1.87341 1.88270 1.99316 1.90625 1.89929 1.92318 1.88775 1.84842 1.94551 1.90846 1.97604 1.87356 1.88273 1.87344 1.94730 1.92938 1.94242 1.87682 1.88370 1.88149 1.94585 1.90961 1.92308 1.90970 1.92318 1.84992 3.07127 3.13994 -3.14145 -0.00025 0.00003 3.14122 3.14158 -0.00002 0.00011 -3.14150 -0.00009 3.14052 -3.14128 -0.00067 -0.00017 -3.14159 3.14143 0.00002 0.00002 -3.14157 -3.14047 0.00113 3.14036 3.14149 -1.36451 1.36236 -0.00233 -0.00120 1.77598 -1.78034 0.00011 -3.14148 3.14152 -0.00007 -2.01242 2.00636 -0.00020 1.12918 -1.13523 3.14139 0.88839 -3.11999 -0.98930 2.95950 -1.04887 1.08182 -1.22370 1.05111 -3.10139 1.22362 -1.05142 3.09834 -2.95940 1.04874 -1.08468 -0.88834 3.11980 0.98638 -0.00048 2.06258 -2.06144 0.00084 -2.06149 2.06420 -2.97518 -0.85692 1.20856 -0.97135 1.14691 -3.07080 -1.33447 0.78379 2.84926 0.58789 2.70615 -1.51156 2.97490 -1.20933 0.85650 0.97123 3.07017 -1.14717 1.33308 -2.85115 -0.78532 -0.58837 1.51057 -2.70677 -0.79894 -2.96109 1.31183 -2.94874 1.17229 -0.83798 1.30755 -0.85461 -2.86487 -1.07348 1.03158 3.12191 1.06339 -3.11472 -1.02440 3.11471 -1.06341 1.02691 3.10252 -1.11149 1.01476 0.98634 3.05551 -1.10143 -1.06184 1.00733 3.13358 0.80001 2.96205 -1.31086 -1.30624 0.85581 2.86609 2.95019 -1.17095 0.83933 1.11622 -3.09818 -1.01031 -3.05128 -0.98249 1.10538 -1.00320 1.06558 -3.12973 1.07467 -3.12086 -1.03054 -1.06214 1.02551 3.11583 -3.11311 -1.02546 1.06486 1.05960 -3.10879 -1.08152 -3.07048 -0.95569 1.07158 -1.05752 1.05727 3.08453 -1.06025 3.10819 1.08082 3.07001 0.95527 -1.07211 1.05700 -1.05774 -3.08512 0.00000 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-0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00007 -0.00006 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00002 -0.00013 -0.00005 -0.00012 -0.00005 -0.00017 -0.00010 -0.00016 -0.00009 0.00002 0.00002 0.00001 0.00001 -0.00014 -0.00008 0.00008 -0.00014 -0.00008 0.00008 -0.00010 -0.00015 -0.00025 -0.00009 -0.00014 -0.00024 -0.00010 -0.00014 -0.00024 0.00003 0.00007 -0.00001 0.00002 0.00007 -0.00002 0.00004 0.00008 -0.00000 -0.00012 -0.00005 -0.00008 0.00012 0.00012 0.00014 0.00002 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00005 -0.00004 -0.00005 -0.00004 -0.00005 -0.00004 0.00001 0.00000 0.00001 -0.00007 -0.00007 -0.00007 0.00002 0.00002 0.00002 0.00005 0.00004 0.00004 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00004 0.00003 0.00004 0.00005 0.00005 0.00005 0.00006 0.00006 0.00006 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00002 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00008 0.00007 0.00007 0.00007 0.00007 0.00007 0.00008 0.00007 0.00007 -0.00008 -0.00008 -0.00009 -0.00007 -0.00008 -0.00008 -0.00006 -0.00007 -0.00008 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 2.04966 2.62246 2.62572 2.65718 2.04907 2.61889 2.04914 2.65232 3.02491 2.63792 2.05139 2.72526 2.06153 2.06692 2.08187 2.75253 2.08189 2.06694 2.06153 2.75258 3.59350 1.46730 3.39251 3.64471 3.05873 3.05888 2.91623 2.90285 2.91893 2.91618 2.91910 2.90278 2.88838 2.07529 2.07746 2.06875 2.06848 2.07305 2.07231 2.06508 2.06414 2.88831 2.07529 2.07748 2.06502 2.07233 2.06416 2.06875 2.07306 2.06847 2.06904 2.07114 2.09181 2.10035 2.09103 2.14052 2.05967 2.08299 2.07638 2.10667 2.10013 2.03110 2.02887 2.22322 2.11330 2.08847 2.08141 2.11404 2.08856 2.08059 1.89336 1.89321 1.91198 1.88717 1.90565 1.97090 1.88737 1.89321 1.97077 1.89334 1.90566 1.91192 1.98080 1.98035 1.69689 1.95960 1.91638 1.91125 1.87643 1.95369 1.53968 2.05865 2.05956 1.56450 1.56380 1.76752 1.76924 2.08718 1.93042 1.95187 1.91452 1.89800 1.90276 1.86458 1.93010 1.91467 1.95230 1.90243 1.89805 1.86459 1.99329 1.90634 1.89917 1.92314 1.88768 1.84842 1.94722 1.94240 1.92941 1.88363 1.87696 1.88149 1.90860 1.94542 1.97579 1.87385 1.87340 1.88270 1.99316 1.90625 1.89930 1.92318 1.88776 1.84841 1.94551 1.90846 1.97604 1.87356 1.88273 1.87344 1.94729 1.92939 1.94242 1.87682 1.88372 1.88148 1.94584 1.90961 1.92308 1.90970 1.92318 1.84992 3.07120 3.13989 -3.14144 -0.00026 0.00003 3.14121 3.14157 -0.00003 0.00009 -3.14150 -0.00008 3.14050 -3.14125 -0.00068 -0.00017 -3.14158 3.14142 0.00002 -0.00000 3.14159 -3.14045 0.00115 3.14023 3.14144 -1.36463 1.36230 -0.00251 -0.00130 1.77582 -1.78044 0.00013 -3.14147 3.14153 -0.00006 -2.01256 2.00628 -0.00013 1.12904 -1.13531 3.14147 0.88828 -3.12014 -0.98954 2.95941 -1.04901 1.08158 -1.22380 1.05096 -3.10163 1.22365 -1.05135 3.09833 -2.95938 1.04881 -1.08470 -0.88830 3.11989 0.98638 -0.00061 2.06253 -2.06152 0.00096 -2.06137 2.06434 -2.97515 -0.85689 1.20858 -0.97134 1.14693 -3.07079 -1.33446 0.78380 2.84927 0.58784 2.70611 -1.51161 2.97486 -1.20938 0.85646 0.97123 3.07018 -1.14717 1.33302 -2.85123 -0.78538 -0.58835 1.51059 -2.70675 -0.79889 -2.96105 1.31187 -2.94870 1.17233 -0.83794 1.30758 -0.85458 -2.86484 -1.07344 1.03162 3.12195 1.06344 -3.11468 -1.02435 3.11477 -1.06336 1.02697 3.10256 -1.11145 1.01479 0.98637 3.05555 -1.10140 -1.06182 1.00736 3.13360 0.80001 2.96206 -1.31085 -1.30624 0.85581 2.86608 2.95019 -1.17095 0.83932 1.11630 -3.09811 -1.01024 -3.05120 -0.98242 1.10545 -1.00312 1.06565 -3.12966 1.07460 -3.12095 -1.03063 -1.06221 1.02543 3.11575 -3.11317 -1.02553 1.06478 1.05959 -3.10881 -1.08154 -3.07049 -0.95570 1.07157 -1.05754 1.05726 3.08452 -1.06027 3.10818 1.08080 3.06999 0.95525 -1.07212 1.05699 -1.05775 -3.08513 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000550 0.000108 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.159468e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 19 20 20 21 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 21 22 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 31 40 41 42 43 44 45 46 47 48 49 1.0846 1.3877 1.3895 1.4061 1.0843 1.3859 1.0844 1.4035 1.6007 1.3959 1.0855 1.4421 1.0909 1.0938 1.1017 1.4566 1.1017 1.0938 1.0909 1.4566 1.9015 0.7765 1.7951 1.9285 1.6186 1.6187 1.5432 1.5361 1.5446 1.5432 1.5447 1.5361 1.5285 1.0982 1.0993 1.0947 1.0946 1.097 1.0966 1.0928 1.0923 1.5284 1.0982 1.0994 1.0928 1.0966 1.0923 1.0947 1.097 1.0946 1.0949 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 9 11 11 15 19 5 5 5 5 20 20 21 21 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 31 31 32 23 23 23 34 34 35 23 23 23 37 37 38 24 24 24 31 31 40 24 24 24 42 42 43 24 24 24 45 45 46 25 25 25 28 28 48 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 21 15 21 21 22 20 21 23 24 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 31 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 28 48 49 48 49 49 119.8519 120.341 119.8071 122.6427 118.0106 119.3467 118.9681 120.7032 120.3288 116.3735 116.2472 127.3792 121.0831 119.6609 119.256 121.1256 119.6647 119.2097 108.4812 108.4734 109.5479 108.1269 109.1856 112.9248 108.1382 108.4732 112.9179 108.4799 109.1865 109.5445 113.4914 113.466 97.2225 112.2787 109.7911 109.5153 107.518 111.939 88.2155 117.9523 118.0029 89.6382 89.603 101.2755 101.3706 119.5856 110.6041 111.834 109.6951 108.7473 109.0197 106.8322 110.5868 109.702 111.8589 109.0018 108.7497 106.8328 114.2068 109.225 108.8146 110.1877 108.1564 105.9068 111.5681 111.2911 110.5464 107.9241 107.5421 107.8016 109.3545 111.4645 113.2045 107.3638 107.3384 107.8708 114.1999 109.2199 108.8214 110.19 108.1604 105.9065 111.4693 109.3467 113.2189 107.3473 107.8725 107.3401 111.5718 110.5454 111.2923 107.5341 107.9282 107.8013 111.4887 109.4126 110.1843 109.4176 110.19 105.9926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A101 19 21 20 3 -1 175.971 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 3 9 9 9 9 4 4 10 10 5 5 5 7 7 7 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 9 11 15 19 19 19 5 5 5 20 20 20 21 21 21 24 24 24 5 5 5 20 20 20 21 21 21 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 25 25 25 27 27 27 22 22 22 25 25 25 26 26 26 22 22 22 29 29 29 30 30 30 22 22 22 28 28 28 30 30 30 22 22 22 28 28 28 29 29 29 23 23 23 32 32 32 33 33 33 24 24 24 40 40 40 41 41 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 19 19 19 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 22 22 22 22 22 22 22 22 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 5 6 5 6 7 8 7 8 9 22 9 22 9 10 9 10 7 19 7 19 20 21 23 24 20 21 23 24 5 19 5 19 11 15 21 11 15 21 9 15 21 9 15 21 9 15 21 9 11 21 9 11 21 9 11 21 22 22 22 5 23 24 25 26 27 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 31 40 41 31 40 41 31 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 28 48 49 28 48 49 28 48 49 25 48 49 25 48 49 25 48 -179.9917 -0.0144 0.0016 179.9788 179.9993 -0.0013 0.0061 -179.9945 -0.0051 179.9387 -179.9821 -0.0382 -0.01 -179.9996 179.9906 0.0009 0.0012 180.0013 -179.9354 0.0647 179.9296 179.9943 -78.1806 78.0572 -0.1337 -0.069 101.7561 -102.0061 0.0064 -179.9938 179.9961 -0.0041 -115.3031 114.9558 -0.0116 64.697 -65.044 179.9885 50.9008 -178.7621 -56.6825 169.5671 -60.0958 61.9838 -70.1131 60.2241 -177.6963 70.1083 -60.2419 177.5218 -169.5614 60.0884 -62.1478 -50.8982 178.7516 56.5154 -0.0277 118.1771 -118.1119 0.0483 -118.1148 118.2699 -170.465 -49.0978 69.2452 -55.6544 65.7129 -175.9441 -76.4597 44.9076 163.2506 33.6836 155.0509 -86.6061 170.4494 -69.2897 49.074 55.6472 175.908 -65.7282 76.38 -163.3591 -44.9954 -33.7113 86.5495 -155.0867 -45.7758 -169.658 75.1622 -168.9506 67.1672 -48.0126 74.9169 -48.9653 -164.1451 -61.506 59.1054 178.8722 60.928 -178.4606 -58.6938 178.4595 -60.9291 58.8377 177.7615 -63.6836 58.1412 56.5131 175.068 -63.1072 -60.839 57.7159 179.5407 45.8369 169.7131 -75.1065 -74.842 49.0342 164.2147 169.0333 -67.0905 48.09 63.9547 -177.5128 -57.8864 -174.8252 -56.2927 63.3338 -57.4793 61.0533 -179.3203 61.5742 -178.8123 -59.0458 -60.856 58.7574 178.524 -178.368 -58.7545 61.012 60.7109 -178.1206 -61.9668 -175.9255 -54.757 61.3969 -60.5916 60.5769 176.7307 -60.748 178.0863 61.9263 175.8984 54.7328 -61.4273 60.5614 -60.6043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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2.155777 0.000000 3.379476 2.390909 2.750505 1.385855 2.438041 3.834512 0.000000 2.491031 2.155238 3.390740 1.084357 3.921294 4.270215 2.148045 0.000000 3.864088 2.779567 2.387565 2.422133 1.403542 3.377923 1.395922 3.404016 0.000000 4.280036 3.376429 3.836020 2.141955 3.413091 4.920059 1.085547 2.470625 2.146658 0.000000 6.028595 4.976160 4.622362 4.319573 3.471133 5.521224 3.031363 5.037905 2.424045 2.914648 0.000000 5.822947 4.826018 4.401603 4.352320 3.352910 5.206900 3.267282 5.108027 2.614204 3.369945 1.090917 0.000000 7.072936 6.009071 5.546485 5.380915 4.288977 6.385208 4.060593 6.096777 3.349636 3.866040 1.093764 1.772821 0.000000 6.090088 5.083663 5.028087 4.165048 4.067996 6.018223 2.894800 4.673482 2.814278 2.415521 1.101676 1.779166 1.777582 0.000000 6.028247 4.975798 4.620130 4.321288 3.468250 5.518229 3.033861 5.040751 2.423714 2.919701 2.419079 3.358449 2.665337 2.726048 0.000000 6.089401 5.082976 5.025629 4.166627 4.065155 6.015033 2.897295 4.676436 2.813746 2.421750 2.726092 3.726255 3.072074 2.570298 1.101686 0.000000 7.072667 6.008798 5.544662 5.382307 4.286684 6.382663 4.062470 6.099139 3.349423 3.869846 2.665303 3.650752 2.442086 3.071847 1.093775 1.777726 0.000000 5.822390 4.825433 4.397563 4.355352 3.347722 5.201405 3.271369 5.112992 2.613683 3.377600 3.358415 4.170580 3.650700 3.726281 1.090918 1.779172 1.772816 0.000000 5.306001 4.221399 3.719237 3.729126 2.460336 4.607533 2.448100 4.595344 1.442140 2.648619 1.456570 2.091659 2.089264 2.141354 1.456596 2.141302 2.089306 2.091640 0.000000 6.224183 5.267275 4.115034 5.456997 2.816322 4.449673 4.565344 6.508179 3.171475 5.144819 3.463964 3.466613 3.544557 4.510605 3.457984 4.505691 3.538758 3.456130 2.676604 0.000000 5.882909 4.870408 3.852861 4.895650 2.467654 4.367586 3.901412 5.917945 2.526856 4.411613 2.759146 2.883697 2.929646 3.775867 2.754612 3.772310 2.925427 2.876054 1.901503 0.776464 0.000000 4.698927 3.869917 2.555431 4.432140 1.600711 2.690527 3.959357 5.516118 2.694449 4.837380 4.061139 3.855583 4.572052 4.938241 4.057002 4.934470 4.568434 3.847950 3.089122 1.795072 1.928549 0.000000 5.422588 4.714732 3.432787 5.366072 2.758831 3.322767 4.968033 6.415013 3.775140 5.820364 4.574112 4.012833 4.991677 5.512641 5.258515 6.126807 5.631283 5.263411 4.056902 2.409464 2.749535 1.618621 0.000000 5.422979 4.715624 3.432602 5.368328 2.759628 3.321028 4.970978 6.417540 3.777781 5.823938 5.264497 5.272309 5.637237 6.131642 4.572589 5.510320 4.990831 4.007698 4.060160 2.408774 2.751436 1.618696 2.797726 0.000000 6.860282 6.167546 4.830776 6.817379 4.073582 4.607281 6.317941 7.883986 5.020439 7.108995 5.501384 5.023151 5.651201 6.542205 6.027427 7.017342 6.169254 5.973770 4.998538 2.647065 3.290854 2.599891 1.543200 3.074226 0.000000 5.768311 4.986338 3.961243 5.346008 3.168169 4.144184 4.790284 6.317583 3.715286 5.469391 3.796377 2.983584 4.181217 4.693502 5.165372 5.921431 5.465221 5.481996 3.787803 2.810007 2.894792 2.613250 1.536121 4.073007 2.502977 0.000000 4.965912 4.538907 3.346124 5.488801 3.317533 2.841478 5.474411 6.459199 4.535983 6.442327 5.702673 5.033365 6.280820 6.506743 6.420181 7.181720 6.944847 6.350574 5.190004 3.882351 4.158271 2.586698 1.544631 3.533840 2.514160 2.473803 0.000000 6.860622 6.168118 4.830629 6.818793 4.073824 4.606294 6.319690 7.885663 5.021829 7.111220 6.032600 5.982231 6.174495 7.021522 5.498428 6.538813 5.648677 5.016573 5.000335 2.645787 3.291615 2.599661 3.074020 1.543175 2.526625 4.371901 3.930112 0.000000 4.967380 4.541078 3.346701 5.492728 3.319140 2.839415 5.478906 6.463561 4.539710 6.447564 6.426108 6.358752 6.950655 7.186868 5.703148 6.506255 6.281757 5.031367 5.194040 3.881881 4.160219 2.586941 3.533454 1.544719 3.929227 4.948053 3.610304 2.513930 0.000000 5.768623 4.987659 3.960781 5.350091 3.169620 4.141311 4.796063 6.322176 3.720562 5.476632 5.173891 5.492729 5.474206 5.927990 3.798331 4.693252 4.184318 2.981832 3.794885 2.809834 2.898989 2.613672 4.073384 1.536089 4.372731 5.086738 4.948311 2.502969 2.473858 0.000000 7.168161 6.555618 5.168007 7.332596 4.544860 4.772408 6.924062 8.407918 5.626004 7.771599 6.470656 6.166729 6.623592 7.501372 6.466604 7.497567 6.619710 6.159232 5.681164 3.184454 3.898610 2.966079 2.579144 2.578986 1.528466 3.890340 3.187944 1.528424 3.186695 3.890364 0.000000 7.431833 6.820056 5.523139 7.526221 4.906436 5.204597 7.101619 8.565007 5.865554 7.897579 6.213740 5.594373 6.350148 7.233931 6.999056 7.959481 7.127464 7.013131 5.882805 3.660726 4.263067 3.547479 2.168776 4.094267 1.098198 2.788089 2.649320 3.478096 4.751258 5.449911 2.168127 0.000000 7.452200 6.648684 5.358281 7.104715 4.361433 5.323912 6.402382 8.169456 5.048762 7.063952 5.093795 4.704913 5.043509 6.180659 5.655495 6.679482 5.615464 5.704720 4.711502 2.250613 2.925535 2.942564 2.164324 3.424080 1.099345 2.625374 3.450268 2.750315 4.580914 4.438145 2.142891 1.753959 0.000000 6.401374 5.506832 4.521967 5.645323 3.454193 4.865742 4.836541 6.611884 3.680606 5.351963 3.179725 2.480346 3.327854 4.174010 4.628522 5.426018 4.742934 5.065009 3.331943 2.369911 2.395492 2.879043 2.189629 4.233189 2.766418 1.094733 3.453084 4.416197 5.372414 5.006751 4.135247 3.191006 2.431439 0.000000 5.009872 4.239500 3.435994 4.510205 2.817685 3.778092 4.050916 5.415574 3.207572 4.727580 3.443356 2.532567 4.067792 4.158205 4.986020 5.577256 5.447469 5.369560 3.537989 3.355502 3.205572 2.855376 2.186063 4.455444 3.472468 1.094591 2.725646 5.066292 5.184812 5.348264 4.737722 3.776987 3.665443 1.770348 0.000000 6.500209 5.818523 4.830808 6.239262 4.197758 4.876414 5.768344 7.163927 4.772199 6.426035 4.668314 3.754256 4.963569 5.522329 6.213692 6.954350 6.450946 6.563996 4.832007 3.729585 3.906751 3.572835 2.178520 4.923355 2.733697 1.097010 2.697897 5.007592 5.695020 6.053800 4.219076 2.568377 2.905408 1.767996 1.770810 0.000000 5.829406 5.463780 4.358724 6.382123 4.317000 3.852481 6.359633 7.312102 5.439771 7.282039 6.312714 5.524050 6.816338 7.128341 7.282162 8.050715 7.731023 7.296289 5.989394 4.570340 4.900198 3.544555 2.170529 4.472130 2.710377 2.699227 1.096619 4.599508 4.574749 5.922994 3.549488 2.380830 3.633247 3.707016 3.068658 2.457814 0.000000 4.075690 3.727005 2.731318 4.708167 3.020375 2.290231 4.876128 5.607166 4.168221 5.861822 5.505433 4.803380 6.236992 6.163520 6.319995 6.944115 6.973183 6.299101 5.048926 4.323735 4.414145 2.860530 2.194406 3.998801 3.479838 2.703264 1.092794 4.711995 3.951637 5.255814 4.185209 3.659549 4.302366 3.732658 2.495551 3.015423 1.764102 0.000000 5.048644 4.747059 3.516489 5.851183 3.677226 2.745369 5.953889 6.815626 5.028071 6.977605 6.466096 5.908677 7.044075 7.273572 6.846235 7.634052 7.397910 6.605743 5.755554 4.281574 4.630938 2.840448 2.215524 3.287232 2.819846 3.460828 1.092295 3.644201 2.966456 4.764158 2.935684 3.014228 3.866508 4.347681 3.743681 3.722554 1.763412 1.766325 0.000000 7.432733 6.821257 5.523234 7.528661 4.906993 5.203479 7.104450 8.567906 5.867724 7.901131 7.004526 7.021723 7.133070 7.963761 6.211641 7.230926 6.348510 5.588971 5.885432 3.659084 4.264033 3.547367 4.094296 2.168687 3.478107 5.449269 4.752752 1.098196 2.649414 2.787351 2.168118 4.310553 3.730756 5.513481 6.122512 6.052153 5.406482 5.533144 4.263725 0.000000 7.452074 6.648741 5.357693 7.105552 4.361145 5.322677 6.403559 8.170555 5.049590 7.065635 5.660441 5.713013 5.620703 6.683254 5.090111 6.176639 5.040216 4.697440 4.712848 2.248573 2.925834 2.941880 3.423249 2.164398 2.750122 4.436295 4.581063 1.099357 3.450337 2.626078 2.142914 3.730762 2.515264 4.207797 5.194205 5.095386 5.190987 5.343743 4.500346 1.753965 0.000000 4.080088 3.732463 2.735199 4.715329 3.024939 2.290960 4.883624 5.614623 4.174711 5.869839 6.327924 6.309445 6.980678 6.951265 5.507401 6.164328 6.239183 4.802715 5.055062 4.324684 4.417672 2.863144 4.001550 2.194518 4.713499 5.259001 3.954997 3.479514 1.092760 2.701465 4.185317 5.534329 5.345674 5.718762 5.271187 6.079657 4.996946 3.998155 3.399525 3.658369 4.302166 0.000000 5.833013 5.468216 4.360599 6.389196 4.319836 3.850911 6.367308 7.320084 5.445848 7.290979 7.289762 7.305554 7.738486 8.057649 6.316257 7.130889 6.820120 5.525765 5.995791 4.569378 4.902853 3.544632 4.470303 2.170514 4.596167 5.921569 4.573222 2.708182 1.096630 2.701026 3.545005 5.402088 5.188728 6.274287 6.233014 6.640059 5.461801 4.992812 3.821956 2.378553 3.632223 1.763897 0.000000 5.046425 4.745218 3.513775 5.850418 3.675561 2.740938 5.953659 6.815097 5.027669 6.977889 6.848651 6.610301 7.400485 7.635884 6.463615 7.270325 7.042311 5.904068 5.755831 4.280559 4.630795 2.838901 3.285276 2.215787 3.643065 4.762104 2.964565 2.821608 1.092306 3.460962 2.936087 4.261841 4.499874 5.363969 5.034380 5.340507 3.822375 3.393887 2.105402 3.017645 3.867921 1.766325 1.763449 0.000000 6.402336 5.508697 4.522359 5.649693 3.456300 4.864145 4.842675 6.616704 3.686440 5.359609 4.638705 5.077509 4.753796 5.433907 3.181757 4.173810 3.331196 2.477167 3.340265 2.370447 2.401036 2.880160 4.234367 2.189646 4.417744 5.007570 5.373377 2.765886 3.453154 1.094731 4.135446 5.515053 4.210411 4.693228 5.331515 5.986021 6.276247 5.716842 5.366261 3.189193 2.431422 3.731660 3.707970 4.347914 0.000000 6.500011 5.819585 4.829834 6.243681 4.199015 4.872533 5.774715 7.169080 4.777717 6.434359 6.222734 6.575012 6.460883 6.961310 4.671848 5.523242 4.968601 3.754975 4.839752 3.729699 3.911269 3.573146 4.923654 2.178484 5.008484 6.053831 5.695155 2.734209 2.697221 1.097015 4.219173 6.052764 5.097511 5.985422 6.377871 6.968169 6.641907 6.076088 5.342140 2.568004 2.907338 3.011423 2.459064 3.722969 1.767908 0.000000 5.010093 4.240903 3.435163 4.515015 2.818987 3.774595 4.057730 5.420968 3.213544 4.736023 4.993900 5.379100 5.455651 5.583250 3.446512 4.158630 4.071846 2.533221 3.545479 3.354926 3.209098 2.855426 4.455417 2.186048 5.066739 5.347830 5.184522 3.472471 2.726399 1.094589 4.737629 6.122737 5.195607 5.330145 5.387240 6.377514 6.233301 5.267147 5.036648 3.776701 3.665784 2.494481 3.072427 3.743401 1.770390 1.770809 0.000000 8.261222 7.648296 6.260967 8.401263 5.593036 5.858785 7.935928 9.480019 6.606220 8.741791 7.239965 6.948003 7.262102 8.305093 7.235887 8.301254 7.258113 6.940498 6.519231 3.897091 4.658997 3.997941 3.511278 3.511189 2.155789 4.652622 4.112406 2.155815 4.111158 4.652762 1.094887 2.461592 2.468337 4.782606 5.597463 4.827222 4.272255 5.159517 3.860098 2.461514 2.468620 5.159210 4.267392 3.860996 4.782763 4.827582 5.597499 0.000000 6.879448 6.416781 5.050356 7.366066 4.724978 4.442530 7.161809 8.411517 5.966219 8.096722 7.100280 6.731863 7.383855 8.077727 7.096561 8.074124 7.380357 6.724952 6.263063 3.984586 4.622795 3.281851 2.850759 2.850349 2.166438 4.287707 2.894243 2.166474 2.892410 4.287167 1.096001 2.515837 3.058429 4.765326 5.009628 4.543697 3.236096 3.880768 2.313305 2.516113 3.058507 3.880557 3.230428 2.313481 4.765060 4.542873 5.009088 1.749636 0.000000 0.5216374 0.2922651 0.2832808 1 -745.425566384 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111111 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 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 3.98D-14 1.00D-09 XBig12= 1.06D+02 3.63D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 3.98D-14 1.00D-09 XBig12= 8.21D+00 4.02D-01. 147 vectors produced by pass 2 Test12= 3.98D-14 1.00D-09 XBig12= 2.00D-01 5.57D-02. 147 vectors produced by pass 3 Test12= 3.98D-14 1.00D-09 XBig12= 1.97D-03 7.21D-03. 147 vectors produced by pass 4 Test12= 3.98D-14 1.00D-09 XBig12= 1.77D-05 6.20D-04. 147 vectors produced by pass 5 Test12= 3.98D-14 1.00D-09 XBig12= 1.11D-07 2.97D-05. 143 vectors produced by pass 6 Test12= 3.98D-14 1.00D-09 XBig12= 6.66D-10 1.72D-06. 34 vectors produced by pass 7 Test12= 3.98D-14 1.00D-09 XBig12= 3.44D-12 1.41D-07. 3 vectors produced by pass 8 Test12= 3.98D-14 1.00D-09 XBig12= 1.67D-14 9.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 1062 with 150 vectors. Isotropic polarizability for W= 0.000000 252.93 Bohr**3. 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339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 1 H 1S|2S|3S|4S|5PX|5PY|5PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|29 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|31 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 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|43 H 1S|2S|3S|4S|5PX|5PY|5PZ|44 H 1S|2S|3S|4S|5PX|5PY|5PZ|45 H 1S|2S|3S|4S|5PX|5PY|5PZ|46 H 1S|2S|3S|4S|5PX|5PY|5PZ|47 H 1S|2S|3S|4S|5PX|5PY|5PZ|48 H 1S|2S|3S|4S|5PX|5PY|5PZ|49 H 1S|2S|3S|4S|5PX|5PY|5PZ 0.27258 0.49442 0.03179 -0.05112 0.01335 0.00451 0.00654 1.10440 0.88465 0.22768 0.23415 0.17776 0.75308 0.51457 0.52552 0.44412 0.46400 0.26078 0.17169 0.34873 0.08692 0.05536 0.10265 0.03812 0.00506 0.00657 0.01101 0.02070 0.01586 1.10442 0.88461 0.23109 0.22771 0.17851 0.75301 0.51868 0.51449 0.44316 0.45661 0.19103 0.27810 0.36849 -0.35532 -0.02590 0.16806 0.00652 0.00439 0.01016 0.00746 0.01850 0.01932 1.10440 0.88467 0.23115 0.22950 0.17932 0.75293 0.52151 0.51845 0.44823 0.45783 0.21040 0.23107 0.33740 0.31108 0.02334 0.10181 0.00977 0.00680 0.00884 0.00711 0.01530 0.02116 1.10450 0.88449 0.22950 0.23155 0.16903 0.75439 0.53022 0.53236 0.42435 0.48416 0.21281 0.18326 0.32646 -0.20358 -0.18079 -0.17514 -0.12376 0.00606 0.00899 0.00917 0.01520 0.01459 0.27516 0.48106 0.04070 -0.05919 0.00530 0.01260 0.00705 1.10438 0.88463 0.23539 0.22674 0.17967 0.75312 0.52490 0.51311 0.44772 0.44220 0.16077 0.24378 0.35672 -0.13418 0.00534 0.01123 0.05900 0.00447 0.01061 0.00717 0.01632 0.01812 0.27246 0.49448 0.02854 -0.04566 0.00850 0.01036 0.00571 1.10450 0.88469 0.20287 0.23672 0.18563 0.75383 0.48542 0.52982 0.46144 0.40692 0.08517 0.22233 0.34136 -0.10441 0.40841 -0.20068 -0.02637 0.00806 0.01350 0.01244 0.02943 0.03186 0.27282 0.48763 0.04494 -0.04196 0.00551 0.01227 0.00702 1.10438 0.88484 0.21427 0.20518 0.21586 0.73818 0.50951 0.49522 0.51189 0.49729 0.29125 0.26563 0.29952 0.03548 0.02478 -0.01606 -0.01679 0.01679 0.00785 0.00951 0.02189 0.00954 0.27319 0.47397 0.04357 0.02833 0.00438 0.00473 0.01272 0.27298 0.48144 0.04939 -0.00675 0.01225 0.00414 0.00470 0.27231 0.47957 0.06817 0.00464 0.00499 0.01170 0.00429 1.10438 0.88484 0.22530 0.22183 0.18816 0.73821 0.52962 0.52403 0.46296 0.49709 0.34706 0.34661 0.16271 0.03511 0.03804 -0.00657 -0.03909 0.01845 0.01174 0.01770 0.01110 0.00659 0.27229 0.47955 0.06791 0.00443 0.00581 0.01148 0.00368 0.27298 0.48143 0.04929 -0.00687 0.01235 0.00494 0.00381 0.27319 0.47399 0.04378 0.02889 0.00711 0.00925 0.00548 1.09537 0.89599 0.25046 0.30866 0.22992 0.83904 0.58247 0.67540 0.54848 0.73978 0.36857 0.56816 0.32620 -0.52682 0.02157 -0.02551 -0.06366 0.00876 0.00729 0.00695 0.00714 0.00421 0.26250 0.52080 0.16885 -0.06785 0.00361 0.01083 0.00136 0.23894 0.44280 0.21729 -0.09821 0.00177 0.02001 0.00190 1.13297 0.85353 0.07884 0.17669 0.18695 0.64449 0.19958 0.38122 0.39234 0.43114 0.07865 0.07727 0.07618 0.51729 0.33101 0.36404 0.42311 0.02798 0.01838 0.02833 0.01771 0.02383 1.10441 0.88503 0.20083 0.20227 0.22066 0.72079 0.49370 0.49109 0.52800 0.51370 0.28189 0.29327 0.32412 -0.30386 0.07324 -0.01283 0.09038 0.01208 0.01287 0.01193 0.01234 0.01820 1.10441 0.88503 0.19840 0.21407 0.21128 0.72078 0.48861 0.51423 0.50991 0.51373 0.27182 0.31604 0.31151 -0.30619 -0.04173 0.15213 0.03993 0.01605 0.00963 0.01366 0.01219 0.01587 1.10437 0.88489 0.20997 0.20972 0.21461 0.73461 0.50104 0.50641 0.50806 0.47889 0.29245 0.23337 0.33184 -0.12097 0.00012 -0.00598 -0.00184 0.01288 0.00893 0.01286 0.01102 0.01421 1.10431 0.88486 0.21493 0.21306 0.21382 0.73550 0.50667 0.50626 0.50473 0.48096 0.32908 0.28492 0.33698 0.09049 0.01166 -0.03595 0.00580 0.01135 0.00995 0.00645 0.00593 0.01355 1.10431 0.88483 0.21464 0.21724 0.21001 0.73449 0.50769 0.50999 0.49910 0.49235 0.29461 0.34241 0.33588 -0.01148 0.01681 0.02474 0.00910 0.01253 0.00886 0.00612 0.00389 0.01540 1.10437 0.88489 0.21252 0.21163 0.21017 0.73460 0.50610 0.50452 0.50488 0.47895 0.28760 0.30848 0.26163 -0.12092 -0.00527 0.05652 -0.05891 0.01150 0.01008 0.01584 0.01098 0.01151 1.10431 0.88483 0.21031 0.21429 0.21727 0.73448 0.50129 0.50571 0.50975 0.49247 0.27700 0.34861 0.34742 -0.01063 0.02056 0.04790 -0.01833 0.00927 0.00503 0.01236 0.00747 0.01266 1.10431 0.88486 0.21677 0.21616 0.20888 0.73549 0.50929 0.50967 0.49868 0.48095 0.34420 0.34343 0.26355 0.09107 0.00303 0.00139 -0.02198 0.01156 0.00523 0.01394 0.00462 0.01188 1.10432 0.88493 0.21648 0.21242 0.20906 0.73299 0.51210 0.50638 0.50943 0.46508 0.35108 0.29958 0.21664 0.16368 0.01701 0.00779 -0.00132 0.01523 0.00946 0.01232 0.00543 0.01624 0.27402 0.47655 0.06771 -0.02576 0.00478 0.00505 0.01133 0.27427 0.47628 0.06841 0.00201 0.01009 0.00552 0.00556 0.27321 0.47792 0.06883 -0.00756 0.00965 0.00554 0.00715 0.27245 0.47298 0.06289 -0.03907 0.00817 0.00918 0.00486 0.27181 0.47931 0.05753 -0.01452 0.00557 0.00496 0.01121 0.27162 0.47764 0.05611 -0.01170 0.00552 0.00539 0.01094 0.27277 0.47215 0.04799 -0.00683 0.00810 0.00954 0.00490 0.27373 0.47877 0.06133 -0.02637 0.00684 0.00994 0.00611 0.27402 0.47652 0.06776 -0.02576 0.00491 0.00931 0.00694 0.27427 0.47630 0.06854 0.00213 0.01017 0.00573 0.00527 0.27278 0.47213 0.04815 -0.00673 0.00884 0.00848 0.00522 0.27162 0.47762 0.05610 -0.01164 0.00447 0.00911 0.00827 0.27373 0.47872 0.06135 -0.02624 0.00489 0.00605 0.01195 0.27321 0.47791 0.06878 -0.00791 0.01102 0.00645 0.00487 0.27181 0.47932 0.05757 -0.01444 0.00502 0.00890 0.00783 0.27245 0.47296 0.06271 -0.03902 0.00883 0.00868 0.00470 0.27380 0.48484 0.04101 -0.05310 0.00859 0.00865 0.00458 0.27435 0.48038 0.06383 0.02749 0.01063 0.00583 0.00564 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 H C C C C H C H C H C H H H C H H H N H H B C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.227933 -0.453356 -0.003103 -0.612046 0.562203 0.237319 -0.071212 0.225609 -0.072924 0.211767 -0.326016 0.159122 0.181846 0.154318 -0.325890 0.154841 0.182070 0.158310 0.131558 0.099902 0.175506 -1.461530 -0.174087 -0.171370 -0.141482 -0.435310 -0.433528 -0.141647 -0.434028 -0.436982 -0.466316 0.186319 0.157857 0.165275 0.208548 0.184131 0.184476 0.191370 0.189650 0.186293 0.157598 0.191131 0.184459 0.189558 0.165676 0.184008 0.208697 0.231629 0.131846 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 9 11 15 19 22 23 24 25 26 27 28 29 30 31 C C C C C C C C N B C C C C C C C C C -0.225423 0.234216 -0.386436 0.562203 0.140556 -0.072924 0.169270 0.169331 0.307064 -1.361628 -0.174087 -0.171370 0.202694 0.122645 0.131969 0.202245 0.131119 0.121399 -0.102841 -0.00000 254.839 11.733 279.395 6.876 -15.848 224.565 252.531 3.664 256.231 11.145 -13.629 216.358 -345.4189 -6.3807 -0.0006 -0.0005 0.0003 1.9455 4.8900 36.5394 55.9513 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -345.4184 36.5369 55.9440 72.5155 90.1224 132.1890 132.9954 157.1564 190.6774 201.0994 217.9320 229.3499 238.3554 241.1014 269.3190 272.1425 280.1560 289.1055 296.1973 311.5561 319.7438 331.0241 359.6033 369.3103 382.5759 397.1583 432.3129 458.3605 463.3836 481.3329 511.0417 543.4977 554.1262 568.9775 587.7866 597.2723 628.0887 645.7036 706.9134 756.0388 758.2751 780.4784 799.0683 803.3654 818.3329 880.8433 885.8859 907.3816 922.9520 932.8010 960.0341 961.7143 972.4698 977.9823 983.5398 996.3875 997.9247 1007.2778 1019.3053 1021.7871 1029.2663 1055.5277 1072.9056 1081.6826 1087.2121 1093.0976 1119.5315 1128.2202 1174.1948 1178.2464 1190.0254 1196.7456 1199.3595 1203.6235 1215.7515 1220.1848 1246.4465 1254.5797 1264.5508 1289.5489 1311.4434 1315.8104 1324.4166 1342.5518 1368.6798 1379.3701 1390.6330 1394.7201 1401.2570 1417.3172 1424.5374 1444.5817 1468.7315 1475.0355 1481.0086 1484.6171 1488.3081 1489.0407 1490.6760 1496.0639 1499.1972 1501.0174 1501.7425 1505.1585 1508.9612 1515.0063 1515.8123 1517.4962 1525.0655 1533.4940 1634.6436 1667.4702 2975.6434 2978.9526 3001.4909 3003.1406 3016.9489 3017.8180 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