Gaussian 16 GINC-IRENE3259 ZOUBRITL MeQHBbicyclo-DZ ES64L-G16RevC.01 22-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=10) Pop=(Regular,Orbitals=20) 184.9488 0 1 AuxInfo=1/0/N:7,17,31,13,15,28,25,1,11,12,3,24,6,5,4/E:(2,3)(4,5,6,7)(9,10)/CRV:8.3,11.3,13.2,14.2/rA:33nC3HC3NN2N2CHHHCCCHCHCHHHHHHBCHHCHHCHH/rB:s1;s1;s1;s4;s3s5;s4;s7;s7;s7;;;s11;s11;s12;s12;s13s15;s13;s13;s15;s15;s17;s17;s3s11s12;s12;s25;s25;s11;s28;s28;s25s28;s31;s31;/rC:2.336,.5838,-.2164;1.793,1.3753,.2697;3.3231,-.2844,.2241;2.1218,.2757,-1.502;2.924,-.7388,-1.8799;3.6371,-1.0725,-.8648;1.1784,.856,-2.4384;1.2838,1.9406,-2.4452;1.4102,.4599,-3.4249;.1583,.5835,-2.1656;5.2942,.0456,2.2346;2.9777,-.8057,2.6411;5.8418,-.9729,3.2136;6.0572,.2494,1.439;3.5251,-1.8248,3.6196;2.0642,-1.219,2.1401;4.81,-1.3408,4.26;6.7545,-.5586,3.7154;6.153,-1.8955,2.6564;2.7623,-2.0282,4.4154;3.7175,-2.7907,3.0825;5.2215,-2.1416,4.9279;4.5933,-.4459,4.9007;4.01,-.4398,1.5937;2.5531,.4618,3.4058;2.1486,.8844,2.5099;1.8017,-.1212,3.896;5.0286,1.3717,2.9713;4.4241,2.0059,2.3572;5.9592,1.8574,3.1783;4.0015,.9926,4.2049;3.5937,.9197,5.1914;4.7408,1.4217,4.8486; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBbicyclo.log NProcShared=64 Mem=60GB Chk=MeQHBbicyclo-DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 MeQHBbicyclo-DZ Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 3 3 4 4 5 7 7 7 11 11 11 11 12 12 12 12 13 13 13 15 15 15 17 17 25 25 25 28 28 28 31 31 2 3 4 6 24 5 7 6 8 9 10 13 14 24 28 15 16 24 25 17 18 19 17 20 21 22 23 26 27 31 29 30 31 32 33 1.0759 1.3864 1.3393 1.3804 1.54 1.3475 1.4504 1.2846 1.0898 1.088 1.0906 1.5151 1.121 1.5152 1.54 1.5151 1.1209 1.5154 1.54 1.515 1.1209 1.1218 1.5151 1.121 1.1218 1.121 1.1218 1.07 1.07 1.7373 1.07 1.07 1.6493 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 6 1 1 5 4 3 4 4 4 8 8 9 13 13 13 14 14 24 15 15 15 16 16 24 11 11 11 17 17 18 12 12 12 17 17 20 13 13 13 15 15 22 3 3 11 12 12 12 26 26 27 11 11 11 29 29 30 25 25 28 28 32 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 24 24 24 25 25 25 25 25 25 28 28 28 28 28 28 31 31 31 31 31 3 4 4 6 24 24 5 7 7 6 5 8 9 10 9 10 10 14 24 28 24 28 28 16 24 25 24 25 25 17 18 19 18 19 19 17 20 21 20 21 21 15 22 23 22 23 23 11 12 12 26 27 31 27 31 31 29 30 31 30 31 31 28 32 32 33 33 132.5712 121.4756 105.9516 105.5939 131.5532 122.8527 110.3183 129.1827 120.4883 107.7214 110.4146 109.8376 107.5305 110.2976 109.639 109.9224 109.5767 109.5595 111.3625 109.3968 109.5638 107.4839 109.3908 109.5746 111.2657 109.4233 109.5868 107.5 109.4111 111.3094 109.5772 109.4042 109.5749 109.4074 107.4863 111.3744 109.5589 109.3871 109.5649 109.3914 107.4801 111.2962 109.5686 109.4108 109.5728 109.42 107.4917 136.2135 109.586 111.2413 90.7707 88.4358 104.4768 109.4713 125.4251 122.7696 109.4712 109.4712 105.5063 109.4712 102.3382 120.0845 104.2028 94.9035 160.4956 85.8461 74.6943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A68 A69 25 25 31 31 33 33 28 28 -1 -2 190.0488 estimate D2E/DX2|estimate D2E/DX2 171.9884 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 2 2 4 4 2 2 3 3 1 24 1 1 6 6 1 7 1 1 1 5 5 5 4 14 14 14 24 24 24 28 28 28 13 13 14 14 28 28 13 13 13 14 14 14 24 24 24 16 16 16 24 24 24 25 25 25 15 15 16 16 25 25 15 15 15 16 16 16 24 24 24 11 11 11 18 18 18 19 19 19 12 12 12 20 20 20 21 21 21 12 12 26 26 27 27 11 11 11 29 29 29 30 30 30 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 3 3 3 3 4 4 4 4 6 6 24 24 24 24 5 5 7 7 7 7 7 7 6 13 13 13 13 13 13 13 13 13 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 15 15 15 15 15 15 15 15 15 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 6 24 6 24 5 7 5 7 5 5 11 12 11 12 6 6 8 9 10 8 9 10 3 17 18 19 17 18 19 17 18 19 3 12 3 12 3 12 29 30 31 29 30 31 29 30 31 17 20 21 17 20 21 17 20 21 3 11 3 11 3 11 26 27 31 26 27 31 26 27 31 15 22 23 15 22 23 15 22 23 13 22 23 13 22 23 13 22 23 28 32 28 32 28 32 25 32 33 25 32 33 25 32 33 -179.5055 0.2978 0.0271 179.8304 179.6505 -1.5554 0.0541 178.8482 -0.1036 -179.9285 -96.4711 61.4905 83.3034 -118.7349 -0.1202 -179.0356 51.604 170.8563 -69.7054 -129.7082 -10.456 108.9823 0.1372 -176.5618 62.0781 -55.5279 -55.1928 -176.5529 65.8411 65.8497 -55.5104 -173.1164 -147.0322 55.2571 -25.6657 176.6237 91.9218 -65.7889 -165.9824 74.0176 -56.5135 75.1341 -44.8659 -175.3969 -43.7511 -163.7511 65.7179 176.5828 -62.0395 55.5383 55.2381 176.6158 -65.8064 -65.785 55.5927 173.1705 140.9384 -55.2366 19.6008 -176.5742 -98.0313 65.7936 -174.3785 -64.9202 58.5958 -55.4531 54.0052 177.5212 63.4801 172.9384 -63.5456 55.0823 176.4253 -65.9633 176.4437 -62.2133 55.3981 -65.9498 55.3933 173.0046 -55.1527 -176.4932 65.8876 -176.5268 62.1326 -55.4866 65.8893 -55.4512 -173.0704 63.7394 -120.2133 -37.8386 138.2087 161.3632 -22.5895 -64.3147 127.5561 123.6969 50.1914 -117.9379 -121.797 171.5943 3.4651 -0.3941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00082 0.00163 0.00315 0.00629 0.00732 0.01024 0.01384 0.01702 0.01881 0.02181 0.02275 0.02672 0.02738 0.03766 0.03942 0.04104 0.04350 0.04411 0.04583 0.04868 0.04903 0.04929 0.05055 0.05356 0.05404 0.05502 0.05751 0.06058 0.07125 0.07512 0.07658 0.07903 0.07942 0.08120 0.08705 0.08845 0.08873 0.08917 0.09051 0.09329 0.09894 0.10446 0.11191 0.12444 0.14124 0.15191 0.16058 0.16131 0.16437 0.16930 0.18936 0.19258 0.21527 0.22044 0.23208 0.23799 0.24464 0.24921 0.25893 0.27306 0.27786 0.28232 0.28608 0.29091 0.29578 0.30507 0.30759 0.31376 0.31412 0.31462 0.31467 0.31479 0.31547 0.31665 0.33615 0.34751 0.34836 0.35063 0.36233 0.36473 0.36688 0.37143 0.37220 0.37255 0.37533 0.37919 0.38772 0.42816 0.46111 0.48584 0.57420 0.65546 -1.45752068e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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 2.03943 2.61911 2.53442 2.60573 2.91237 2.55928 2.73998 2.43565 2.06250 2.05788 2.06247 2.92998 2.07011 2.97086 2.93090 2.93095 2.07528 2.97865 2.93209 2.90816 2.07526 2.07596 2.90781 2.07544 2.07660 2.07190 2.06435 2.07660 2.07544 2.90834 2.07603 2.07523 2.90819 2.06430 2.07185 2.30376 2.13604 1.84338 1.85515 2.26163 2.16641 1.92635 2.26053 2.09631 1.87901 1.92089 1.92397 1.87312 1.92410 1.91330 1.91565 1.91325 1.88070 1.87555 1.99975 1.96148 1.88001 1.86853 1.87150 1.87336 2.00042 1.98236 1.87087 1.86874 2.01365 1.91573 1.87764 1.90622 1.89399 1.84927 2.01246 1.91585 1.87796 1.90733 1.89295 1.85007 1.99217 1.89882 1.91605 1.89667 1.91410 1.83964 2.16649 2.16473 1.95193 1.87791 1.91544 2.01266 1.85022 1.89291 1.90750 1.87826 1.91548 2.01253 1.84940 1.89460 1.90634 1.99212 1.91410 1.91528 1.89913 1.84022 3.89126 2.12150 -3.14152 -0.00112 -0.00004 3.14036 3.14141 -0.00004 -0.00009 -3.14154 0.00016 -3.14032 -3.13977 -0.00601 0.00045 3.13420 0.00019 -3.14153 1.05718 3.13997 -1.06041 -2.08425 -0.00147 2.08134 -0.00021 -3.02035 1.10065 -0.90386 -0.90280 -3.06499 1.21368 1.17096 -0.99123 -2.99574 -2.07687 1.07173 -0.01077 3.13782 2.05005 -1.08455 2.99936 0.99448 -1.16683 0.90710 -1.09778 3.02409 -1.20611 3.07219 0.91087 3.04202 -1.07828 0.92742 0.90604 3.06892 -1.20856 -1.16687 0.99601 3.00172 2.07508 -1.07350 0.00953 -3.13905 -2.05217 1.08243 -2.99859 -0.99296 1.16997 -0.92394 1.08169 -3.03857 1.20909 -3.06847 -0.90554 0.77261 2.89391 -1.38440 2.93978 -1.22210 0.78277 -1.33501 0.78629 2.79117 -0.77514 -2.89763 1.38292 -2.94250 1.21820 -0.78444 1.33131 -0.79117 -2.79381 0.77385 -1.38315 -1.33263 2.79355 2.94095 0.78394 -0.77606 1.38031 -2.89756 1.33206 -2.79475 -0.78944 -2.94218 -0.78581 1.21951 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00007 0.00014 0.00004 0.00017 0.00008 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00018 -0.00008 -0.00014 -0.00004 -0.00019 -0.00009 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00004 0.00005 0.00005 -0.00006 -0.00006 -0.00006 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00003 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 2.03943 2.61911 2.53442 2.60573 2.91237 2.55929 2.73998 2.43565 2.06248 2.05787 2.06249 2.92998 2.07011 2.97086 2.93090 2.93096 2.07528 2.97863 2.93208 2.90817 2.07527 2.07595 2.90781 2.07544 2.07660 2.07189 2.06435 2.07660 2.07544 2.90835 2.07603 2.07523 2.90817 2.06430 2.07186 2.30376 2.13604 1.84338 1.85515 2.26164 2.16639 1.92635 2.26054 2.09630 1.87901 1.92089 1.92388 1.87312 1.92421 1.91331 1.91565 1.91321 1.88069 1.87552 1.99974 1.96148 1.88002 1.86856 1.87150 1.87331 2.00041 1.98237 1.87088 1.86879 2.01365 1.91573 1.87764 1.90621 1.89400 1.84927 2.01247 1.91585 1.87796 1.90732 1.89295 1.85007 1.99219 1.89881 1.91605 1.89666 1.91410 1.83965 2.16647 2.16475 1.95195 1.87791 1.91544 2.01266 1.85022 1.89290 1.90750 1.87826 1.91549 2.01253 1.84940 1.89459 1.90635 1.99212 1.91412 1.91528 1.89913 1.84021 3.89126 2.12149 -3.14145 -0.00105 -0.00010 3.14030 3.14137 -0.00067 -0.00001 3.14114 0.00018 -3.14030 -3.13986 -0.00600 0.00035 3.13420 0.00012 -3.14107 1.05341 3.13616 -1.06421 -2.08867 -0.00591 2.07690 -0.00019 -3.02030 1.10071 -0.90380 -0.90277 -3.06495 1.21372 1.17100 -0.99117 -2.99569 -2.07671 1.07179 -0.01063 3.13787 2.05022 -1.08447 2.99939 0.99451 -1.16682 0.90714 -1.09775 3.02411 -1.20611 3.07219 0.91087 3.04201 -1.07830 0.92740 0.90606 3.06893 -1.20855 -1.16688 0.99600 3.00170 2.07490 -1.07359 0.00939 -3.13909 -2.05236 1.08234 -2.99858 -0.99294 1.16999 -0.92393 1.08170 -3.03855 1.20913 -3.06842 -0.90549 0.77255 2.89385 -1.38446 2.93971 -1.22217 0.78270 -1.33508 0.78622 2.79109 -0.77511 -2.89759 1.38295 -2.94246 1.21824 -0.78440 1.33135 -0.79113 -2.79377 0.77385 -1.38317 -1.33263 2.79354 2.94094 0.78393 -0.77608 1.38031 -2.89757 1.33204 -2.79476 -0.78946 -2.94221 -0.78582 1.21948 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.006709 0.000986 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.388853e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 3 3 4 4 5 7 7 7 11 11 11 11 12 12 12 12 13 13 13 15 15 15 17 17 25 25 25 28 28 28 31 31 2 3 4 6 24 5 7 6 8 9 10 13 14 24 28 15 16 24 25 17 18 19 17 20 21 22 23 26 27 31 29 30 31 32 33 1.0792 1.386 1.3412 1.3789 1.5412 1.3543 1.4499 1.2889 1.0914 1.089 1.0914 1.5505 1.0955 1.5721 1.551 1.551 1.0982 1.5762 1.5516 1.5389 1.0982 1.0985 1.5387 1.0983 1.0989 1.0964 1.0924 1.0989 1.0983 1.539 1.0986 1.0982 1.5389 1.0924 1.0964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 3 1 1 6 1 1 5 4 3 4 4 4 8 8 9 13 13 13 14 14 24 15 15 15 16 16 24 11 11 11 17 17 18 12 12 12 17 17 20 13 13 13 15 15 22 3 3 11 12 12 12 26 26 27 11 11 11 29 29 30 25 25 28 28 32 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 24 24 24 25 25 25 25 25 25 28 28 28 28 28 28 31 31 31 31 31 3 4 4 6 24 24 5 7 7 6 5 8 9 10 9 10 10 14 24 28 24 28 28 16 24 25 24 25 25 17 18 19 18 19 19 17 20 21 20 21 21 15 22 23 22 23 23 11 12 12 26 27 31 27 31 31 29 30 31 30 31 31 28 32 32 33 33 131.9957 122.3862 105.6182 106.2923 129.5817 124.126 110.3715 129.5187 120.1098 107.6593 110.0587 110.2356 107.322 110.2428 109.6239 109.7584 109.6213 107.7559 107.4613 114.5771 112.3846 107.7168 107.059 107.2293 107.3356 114.6155 113.581 107.1927 107.0712 115.3736 109.7632 107.5809 109.2182 108.5178 105.9553 115.3056 109.7703 107.5994 109.2819 108.4579 106.0014 114.1429 108.7942 109.7817 108.6712 109.6701 105.4038 124.1309 124.0302 111.8376 107.5961 109.7466 115.3169 106.0097 108.4555 109.2918 107.6165 109.749 115.3097 105.963 108.5523 109.2252 114.1403 109.6699 109.7374 108.8122 105.4368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A68 25 31 33 28 -1 222.9525 -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 2 2 4 4 2 2 3 3 1 24 1 1 6 6 1 7 1 1 1 5 5 5 4 14 14 14 24 24 24 28 28 28 13 13 14 14 28 28 13 13 13 14 14 14 24 24 24 16 16 16 24 24 24 25 25 25 15 15 16 16 25 25 15 15 15 16 16 16 24 24 24 11 11 11 18 18 18 19 19 19 12 12 12 20 20 20 21 21 21 12 12 26 26 27 27 11 11 11 29 29 29 30 30 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 25 25 25 25 25 25 28 28 28 28 28 28 28 28 3 3 3 3 4 4 4 4 6 6 24 24 24 24 5 5 7 7 7 7 7 7 6 13 13 13 13 13 13 13 13 13 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 15 15 15 15 15 15 15 15 15 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 31 31 31 31 31 31 31 31 31 31 31 31 31 31 6 24 6 24 5 7 5 7 5 5 11 12 11 12 6 6 8 9 10 8 9 10 3 17 18 19 17 18 19 17 18 19 3 12 3 12 3 12 29 30 31 29 30 31 29 30 31 17 20 21 17 20 21 17 20 21 3 11 3 11 3 11 26 27 31 26 27 31 26 27 31 15 22 23 15 22 23 15 22 23 13 22 23 13 22 23 13 22 23 28 32 28 32 28 32 25 32 33 25 32 33 25 32 -179.9959 -0.0642 -0.0022 179.9295 179.9893 -0.0025 -0.0051 180.0031 0.0092 -179.9273 -179.8953 -0.3444 0.0256 179.5765 0.011 -179.9963 60.5722 179.9071 -60.757 -119.4189 -0.084 119.2519 -0.0123 -173.0531 63.0626 -51.7876 -51.7268 -175.611 69.5387 67.0911 -56.7931 -171.6434 -118.9956 61.4053 -0.6169 179.7841 117.459 -62.1401 171.8508 56.9795 -66.8547 51.9733 -62.8981 173.2678 -69.1052 176.0234 52.1893 174.295 -61.781 53.1375 51.9124 175.8364 -69.2451 -66.8569 57.0672 171.9856 118.8932 -61.5072 0.5461 -179.8544 -117.5807 62.0188 -171.8065 -56.8923 67.0342 -52.9378 61.9763 -174.0971 69.2756 -175.8103 -51.8837 44.2672 165.8088 -79.3203 168.4371 -70.0213 44.8496 -76.4904 45.0512 159.9221 -44.4124 -166.0219 79.2353 -168.5927 69.7978 -44.945 76.2787 -45.3308 -160.0736 44.3386 -79.2488 -76.3538 160.0588 168.5038 44.9164 -44.4651 79.0859 -166.018 76.3216 -160.1274 -45.2313 -168.5743 -45.0234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 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 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 5 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 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. 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.9488 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3PZ 20 H 1S 2S 3PX 3PY 3PZ 21 H 1S 2S 3PX 3PY 3PZ 22 H 1S 2S 3PX 3PY 3PZ 23 H 1S 2S 3PX 3PY 3PZ 24 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 25 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 26 H 1S 2S 3PX 3PY 3PZ 27 H 1S 2S 3PX 3PY 3PZ 28 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 29 H 1S 2S 3PX 3PY 3PZ 30 H 1S 2S 3PX 3PY 3PZ 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 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 H 1S|2S|3PX|3PY|3PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|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 H 1S|2S|3PX|3PY|3PZ|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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|23 H 1S|2S|3PX|3PY|3PZ|24 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|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 1.99615 0.68880 0.78849 0.59150 0.67974 0.41389 0.23242 0.39331 0.11882 0.01750 0.01122 0.01107 0.00613 0.00484 0.52413 0.28298 0.00673 0.00303 0.00273 1.99703 0.67685 0.68920 0.60211 0.78050 0.52714 0.08327 0.42234 0.08508 0.01086 0.01636 0.00457 0.00642 0.00669 1.99703 0.78394 0.79244 0.88477 0.83162 0.74028 0.29993 0.56248 0.31298 0.01392 0.01847 0.00911 0.00982 0.01032 1.99733 0.84507 0.67701 0.71824 0.91800 0.81929 0.17406 0.45291 0.39771 0.01910 0.01590 0.01070 0.01264 0.01216 1.99759 0.82218 0.95377 0.67141 0.73129 0.89637 0.53485 0.45590 0.19774 0.01025 0.01984 0.01062 0.00733 0.00828 1.99620 0.66020 0.69237 0.75131 0.66762 0.56861 0.26233 0.34871 0.24809 0.00809 0.01400 0.00407 0.00510 0.01109 0.52671 0.29216 0.00448 0.00464 0.00183 0.52262 0.28240 0.00303 0.00255 0.00550 0.52672 0.29218 0.00284 0.00625 0.00186 1.99736 0.64104 0.75077 0.65671 0.68992 0.58193 0.32294 0.23721 0.29717 0.00413 0.00828 0.00836 0.00866 0.00427 1.99737 0.64138 0.71265 0.66188 0.71732 0.58122 0.29494 0.24760 0.31850 0.00519 0.00559 0.00774 0.01068 0.00470 1.99685 0.64790 0.69413 0.68846 0.69163 0.58642 0.31414 0.28207 0.29774 0.00471 0.00793 0.01137 0.00974 0.00460 0.52959 0.34536 0.00451 0.00222 0.00521 1.99686 0.64833 0.68981 0.68585 0.69784 0.58412 0.27177 0.29049 0.32992 0.00453 0.00856 0.01040 0.00897 0.00592 0.53335 0.37325 0.00641 0.00218 0.00325 1.99685 0.64799 0.68221 0.70697 0.69872 0.57408 0.24677 0.33006 0.29923 0.00837 0.00710 0.00669 0.00986 0.00527 0.52981 0.35137 0.00599 0.00224 0.00294 0.53047 0.34349 0.00235 0.00411 0.00467 0.52991 0.35190 0.00360 0.00243 0.00512 0.53081 0.34796 0.00235 0.00455 0.00422 0.53114 0.34551 0.00245 0.00633 0.00239 0.53247 0.34422 0.00224 0.00366 0.00572 1.99713 0.56698 0.64694 0.14592 0.64159 0.31006 0.11924 0.09315 0.09971 0.01455 0.01671 0.00855 0.00746 0.00583 1.99686 0.64831 0.69144 0.69144 0.69030 0.58460 0.28695 0.29288 0.31300 0.00542 0.01013 0.00844 0.00697 0.00741 0.53078 0.34782 0.00313 0.00485 0.00315 0.52985 0.35165 0.00363 0.00242 0.00510 1.99686 0.64788 0.69749 0.69209 0.68442 0.58703 0.31364 0.30356 0.27741 0.00449 0.00966 0.01085 0.00985 0.00351 0.53041 0.34317 0.00239 0.00528 0.00346 0.52976 0.35100 0.00599 0.00229 0.00289 1.99685 0.64804 0.68367 0.70884 0.69538 0.57386 0.25047 0.33519 0.29003 0.00444 0.00892 0.01007 0.00900 0.00484 0.53246 0.34416 0.00265 0.00436 0.00460 0.53112 0.34542 0.00220 0.00592 0.00305 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 C H C N N N C H H H C C C H C H C H H H H H H B C H H C H H C H H 0.046122 0.180397 0.091572 -0.267110 -0.070110 -0.317435 -0.237786 0.170178 0.183909 0.170148 -0.208747 -0.206767 -0.237710 0.113101 -0.233377 0.081559 -0.220186 0.107648 0.114917 0.107030 0.110115 0.112179 0.111689 0.326159 -0.234165 0.110281 0.107346 -0.238746 0.115294 0.108067 -0.219614 0.111757 0.112288 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 51 52 53 54 55 56 57 58 59 60 O O O O O V V V V V -0.361434 -0.353813 -0.343484 -0.340293 -0.326395 0.035492 0.075529 0.156129 0.177360 0.179454 1.229782 1.941994 1.492549 1.347651 1.425150 1.187451 2.017557 0.876327 1.459368 0.854412 6.147549658505D+02 -5.0893 -0.8465 -0.3791 5.1731 -118.8922 -90.3460 -86.5729 -4.2109 8.0365 1.1252 -20.2885 8.2577 12.0308 -4.2109 8.0365 1.1252 -1117.9609 4.1060 -438.9057 -327.8124 -18.2525 -95.6225 -333.7367 0.9679 -140.6230 6.1164 -8817.2069 -658.4249 -4443.4510 -44.1938 -1778.6080 40.5379 122.3490 -1975.9323 116.8781 -1479.4349 -2165.6437 -863.6794 64.9419 -655.8912 8.8007 0 -618.9391304 4.705E-9 2.505E-6 -15.0840068,6.1393737,8.9446331,-3.1306893,5.9749563,0.8365826 C01 [X(C11H18B1N3)] -2.0022729 -0.3330463 -0.1491311 0.000000506 -0.000005662 -0.000003694 -0.000001327 0.000003942 0.000001295 -0.000001842 0.000004722 -0.000000662 -0.000007021 0.000004041 0.000003974 0.000003970 -0.000000189 0.000001153 -0.000000629 -0.000001706 -0.000001951 -0.000002179 0.000002361 0.000002953 -0.000002316 0.000001968 0.000001056 -0.000002035 0.000001147 0.000002494 -0.000002462 0.000000709 -0.000000388 0.000000480 0.000001213 -0.000008567 -0.000000969 0.000002142 -0.000004675 0.000000023 -0.000002017 -0.000002294 -0.000000430 -0.000002489 -0.000000384 -0.000001213 0.000000427 -0.000000211 0.000000705 0.000000076 0.000000620 -0.000000836 -0.000001884 0.000000911 0.000000371 -0.000001848 -0.000000130 -0.000000339 -0.000001198 -0.000000523 0.000000338 0.000000894 0.000001558 -0.000002129 0.000000679 0.000000698 -0.000001302 -0.000001139 -0.000001955 0.000001209 -0.000001126 -0.000001139 0.000000370 -0.000003114 0.000008752 -0.000000770 0.000002553 0.000002299 0.000003201 -0.000000282 0.000000904 0.000002259 0.000000308 -0.000000132 0.000002245 -0.000002655 0.000004483 0.000001193 -0.000000728 -0.000000278 0.000001336 -0.000001704 -0.000001738 0.000003178 0.000000210 -0.000005987 0.000003276 -0.000000138 0.000000291 0.000003137 0.000000488 0.000001267 184.9488 AuxInfo=1/0/N:7,17,31,13,15,28,25,1,11,12,3,24,6,5,4/E:(2,3)(4,5,6,7)(9,10)/CRV:8.3,11.3,13.2,14.2/rA:33nC3HC3NN2N2CHHHCCCHCHCHHHHHHBCHHCHHCHH/rB:s1;s1;s1;s4;s3s5;s4;s7;s7;s7;;;s11;s11;s12;s12;s13s15;s13;s13;s15;s15;s17;s17;s3s11s12;s12;s25;s25;s11;s28;s28;s25s28;s31;s31;/rC:2.0668,-.0156,-.3102;1.1021,-.2532,.1115;3.3212,.1207,.2631;2.2408,.2174,-1.6194;3.5413,.4906,-1.8808;4.1846,.4338,-.7654;1.2688,.2091,-2.6952;.4974,.9594,-2.5128;1.801,.4479,-3.6149;.8105,-.7775,-2.7826;5.2232,.1589,2.2497;2.7586,-.3767,2.9116;5.6713,-1.186,2.8776;5.9202,.3979,1.4391;3.2293,-1.7189,3.5301;1.7197,-.5162,2.5839;4.7143,-1.7741,3.9296;6.6704,-1.0748,3.3199;5.7817,-1.9129,2.0613;2.6095,-1.9632,4.4032;3.038,-2.5101,2.7919;4.9899,-2.8193,4.1128;4.8571,-1.2645,4.8852;3.7492,-.0282,1.7362;2.7728,.8265,3.8912;2.2849,1.6718,3.3863;2.1523,.5983,4.7682;5.2137,1.3584,3.2329;5.026,2.2679,2.646;6.2113,1.4843,3.6743;4.1678,1.2778,4.359;4.525,.611,5.1471;4.0782,2.264,4.8295; Gaussian 16 GINC-IRENE3259 ZOUBRITL MeQHBbicyclo-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 0 184.9488 AuxInfo=1/0/N:7,17,31,13,15,28,25,1,11,12,3,24,6,5,4/E:(2,3)(4,5,6,7)(9,10)/CRV:8.3,11.3,13.2,14.2/rA:33nC3HC3NN2N2CHHHCCCHCHCHHHHHHBCHHCHHCHH/rB:s1;s1;s1;s4;s3s5;s4;s7;s7;s7;;;s11;s11;s12;s12;s13s15;s13;s13;s15;s15;s17;s17;s3s11s12;s12;s25;s25;s11;s28;s28;s25s28;s31;s31;/rC:2.0668,-.0156,-.3102;1.1021,-.2532,.1115;3.3212,.1207,.2631;2.2408,.2174,-1.6194;3.5413,.4906,-1.8808;4.1846,.4338,-.7654;1.2688,.2091,-2.6952;.4974,.9594,-2.5128;1.801,.4479,-3.6149;.8105,-.7775,-2.7826;5.2232,.1589,2.2497;2.7586,-.3767,2.9116;5.6714,-1.186,2.8776;5.9202,.3979,1.4391;3.2293,-1.7189,3.5301;1.7197,-.5162,2.5839;4.7143,-1.7741,3.9296;6.6704,-1.0748,3.3199;5.7817,-1.9129,2.0613;2.6095,-1.9632,4.4032;3.038,-2.5101,2.7919;4.9899,-2.8193,4.1128;4.8571,-1.2645,4.8852;3.7492,-.0282,1.7362;2.7728,.8265,3.8912;2.2849,1.6718,3.3863;2.1523,.5983,4.7682;5.2137,1.3584,3.2329;5.026,2.2679,2.646;6.2113,1.4843,3.6743;4.1678,1.2778,4.359;4.525,.611,5.1471;4.0782,2.264,4.8295; MeQHBbicyclo-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 1 1 1 3 3 4 4 5 7 7 7 11 11 11 11 12 12 12 12 13 13 13 15 15 15 17 17 25 25 25 28 28 28 31 31 2 3 4 6 24 5 7 6 8 9 10 13 14 24 28 15 16 24 25 17 18 19 17 20 21 22 23 26 27 31 29 30 31 32 33 1.0792 1.386 1.3412 1.3789 1.5412 1.3543 1.4499 1.2889 1.0914 1.089 1.0914 1.5505 1.0955 1.5721 1.551 1.551 1.0982 1.5762 1.5516 1.5389 1.0982 1.0985 1.5387 1.0983 1.0989 1.0964 1.0924 1.0989 1.0983 1.539 1.0986 1.0982 1.5389 1.0924 1.0964 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 3 1 1 6 1 1 5 4 3 4 4 4 8 8 9 13 13 13 14 14 24 15 15 15 16 16 24 11 11 11 17 17 18 12 12 12 17 17 20 13 13 13 15 15 22 3 3 11 12 12 12 26 26 27 11 11 11 29 29 30 25 25 28 28 32 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 24 24 24 25 25 25 25 25 25 28 28 28 28 28 28 31 31 31 31 31 3 4 4 6 24 24 5 7 7 6 5 8 9 10 9 10 10 14 24 28 24 28 28 16 24 25 24 25 25 17 18 19 18 19 19 17 20 21 20 21 21 15 22 23 22 23 23 11 12 12 26 27 31 27 31 31 29 30 31 30 31 31 28 32 32 33 33 131.9957 122.3862 105.6182 106.2923 129.5817 124.126 110.3715 129.5187 120.1098 107.6593 110.0587 110.2356 107.322 110.2428 109.6239 109.7584 109.6213 107.7559 107.4613 114.5771 112.3846 107.7168 107.059 107.2293 107.3356 114.6155 113.581 107.1927 107.0712 115.3736 109.7632 107.5809 109.2182 108.5178 105.9553 115.3056 109.7703 107.5994 109.2819 108.4579 106.0014 114.1429 108.7942 109.7817 108.6712 109.6701 105.4038 124.1309 124.0302 111.8376 107.5961 109.7466 115.3169 106.0097 108.4555 109.2918 107.6165 109.749 115.3097 105.963 108.5523 109.2252 114.1403 109.6699 109.7374 108.8122 105.4368 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A68 A69 25 25 31 31 33 33 28 28 -1 -2 222.9525 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 121.5529 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 2 2 4 4 2 2 3 3 1 24 1 1 6 6 1 7 1 1 1 5 5 5 4 14 14 14 24 24 24 28 28 28 13 13 14 14 28 28 13 13 13 14 14 14 24 24 24 16 16 16 24 24 24 25 25 25 15 15 16 16 25 25 15 15 15 16 16 16 24 24 24 11 11 11 18 18 18 19 19 19 12 12 12 20 20 20 21 21 21 12 12 26 26 27 27 11 11 11 29 29 29 30 30 30 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 3 3 3 3 4 4 4 4 6 6 24 24 24 24 5 5 7 7 7 7 7 7 6 13 13 13 13 13 13 13 13 13 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 15 15 15 15 15 15 15 15 15 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 6 24 6 24 5 7 5 7 5 5 11 12 11 12 6 6 8 9 10 8 9 10 3 17 18 19 17 18 19 17 18 19 3 12 3 12 3 12 29 30 31 29 30 31 29 30 31 17 20 21 17 20 21 17 20 21 3 11 3 11 3 11 26 27 31 26 27 31 26 27 31 15 22 23 15 22 23 15 22 23 13 22 23 13 22 23 13 22 23 28 32 28 32 28 32 25 32 33 25 32 33 25 32 33 -179.9959 -0.0642 -0.0022 179.9295 179.9893 -0.0025 -0.0051 -179.9969 0.0092 -179.9273 -179.8953 -0.3444 0.0256 179.5765 0.011 -179.9963 60.5722 179.9071 -60.757 -119.4189 -0.084 119.2519 -0.0123 -173.0531 63.0626 -51.7876 -51.7268 -175.611 69.5387 67.0911 -56.7931 -171.6434 -118.9956 61.4053 -0.6169 179.7841 117.459 -62.1401 171.8508 56.9795 -66.8547 51.9733 -62.8981 173.2678 -69.1052 176.0234 52.1893 174.295 -61.781 53.1375 51.9124 175.8364 -69.2451 -66.8569 57.0672 171.9856 118.8932 -61.5072 0.5461 -179.8544 -117.5807 62.0188 -171.8065 -56.8923 67.0342 -52.9378 61.9763 -174.0971 69.2756 -175.8103 -51.8837 44.2672 165.8088 -79.3203 168.4371 -70.0213 44.8496 -76.4904 45.0512 159.9221 -44.4124 -166.0219 79.2353 -168.5927 69.7978 -44.945 76.2787 -45.3308 -160.0736 44.3386 -79.2488 -76.3538 160.0588 168.5038 44.9164 -44.4651 79.0859 -166.018 76.3216 -160.1274 -45.2313 -168.5743 -45.0234 69.8728 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00036 0.00091 0.00147 0.00270 0.00577 0.00662 0.00727 0.00878 0.00998 0.01740 0.01790 0.02019 0.02188 0.02942 0.02969 0.03447 0.03459 0.03789 0.03912 0.03944 0.04078 0.04342 0.04466 0.04745 0.04772 0.04909 0.05284 0.05549 0.06124 0.06132 0.06139 0.06458 0.06610 0.06696 0.07376 0.07469 0.07736 0.08017 0.08399 0.08722 0.09288 0.09393 0.09514 0.10225 0.10394 0.11042 0.12451 0.13583 0.13971 0.14012 0.14539 0.16880 0.18149 0.19334 0.19415 0.19531 0.21380 0.21899 0.22843 0.23170 0.24557 0.24925 0.26417 0.26522 0.27324 0.27538 0.27908 0.28726 0.30222 0.32794 0.32886 0.32897 0.32950 0.32984 0.33470 0.33516 0.33536 0.33572 0.33667 0.33778 0.34157 0.34561 0.34759 0.34969 0.35554 0.36047 0.36240 0.38294 0.38841 0.43719 0.44262 0.55389 0.60041 Angle between quadratic step and forces= 79.31 degrees. 1 2 0.00048503 0.00000044 0.00000042 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 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 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 2.03943 2.61911 2.53442 2.60573 2.91237 2.55928 2.73998 2.43565 2.06250 2.05788 2.06247 2.92998 2.07011 2.97086 2.93090 2.93095 2.07528 2.97865 2.93209 2.90816 2.07526 2.07596 2.90781 2.07544 2.07660 2.07190 2.06435 2.07660 2.07544 2.90834 2.07603 2.07523 2.90819 2.06430 2.07185 2.30376 2.13604 1.84338 1.85515 2.26163 2.16641 1.92635 2.26053 2.09631 1.87901 1.92089 1.92397 1.87312 1.92410 1.91330 1.91565 1.91325 1.88070 1.87555 1.99975 1.96148 1.88001 1.86853 1.87150 1.87336 2.00042 1.98236 1.87087 1.86874 2.01365 1.91573 1.87764 1.90622 1.89399 1.84927 2.01246 1.91585 1.87796 1.90733 1.89295 1.85007 1.99217 1.89882 1.91605 1.89667 1.91410 1.83964 2.16649 2.16473 1.95193 1.87791 1.91544 2.01266 1.85022 1.89291 1.90750 1.87826 1.91548 2.01253 1.84940 1.89460 1.90634 1.99212 1.91410 1.91528 1.89913 1.84022 3.89126 2.12150 -3.14152 -0.00112 -0.00004 3.14036 3.14141 -0.00004 -0.00009 -3.14154 0.00016 -3.14032 -3.13977 -0.00601 0.00045 3.13420 0.00019 -3.14153 1.05718 3.13997 -1.06041 -2.08425 -0.00147 2.08134 -0.00021 -3.02035 1.10065 -0.90386 -0.90280 -3.06499 1.21368 1.17096 -0.99123 -2.99574 -2.07687 1.07173 -0.01077 3.13782 2.05005 -1.08455 2.99936 0.99448 -1.16683 0.90710 -1.09778 3.02409 -1.20611 3.07219 0.91087 3.04202 -1.07828 0.92742 0.90604 3.06892 -1.20856 -1.16687 0.99601 3.00172 2.07508 -1.07350 0.00953 -3.13905 -2.05217 1.08243 -2.99859 -0.99296 1.16997 -0.92394 1.08169 -3.03857 1.20909 -3.06847 -0.90554 0.77261 2.89391 -1.38440 2.93978 -1.22210 0.78277 -1.33501 0.78629 2.79117 -0.77514 -2.89763 1.38292 -2.94250 1.21820 -0.78444 1.33131 -0.79117 -2.79381 0.77385 -1.38315 -1.33263 2.79355 2.94095 0.78394 -0.77606 1.38031 -2.89756 1.33206 -2.79475 -0.78944 -2.94218 -0.78581 1.21951 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00004 -0.00001 0.00006 0.00001 0.00000 -0.00002 -0.00001 -0.00004 -0.00002 0.00001 0.00002 0.00004 -0.00001 -0.00004 -0.00001 0.00000 0.00002 0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00003 -0.00001 -0.00002 -0.00001 -0.00000 0.00000 -0.00003 0.00000 0.00003 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00008 0.00010 -0.00004 -0.00002 -0.00005 -0.00038 0.00006 -0.00027 0.00002 -0.00000 -0.00003 0.00006 -0.00001 0.00009 -0.00005 0.00024 -0.00181 -0.00183 -0.00183 -0.00216 -0.00218 -0.00218 0.00002 0.00005 0.00007 0.00007 0.00003 0.00005 0.00006 0.00004 0.00006 0.00006 0.00016 0.00008 0.00013 0.00005 0.00018 0.00010 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00003 -0.00003 -0.00004 -0.00007 -0.00008 -0.00009 -0.00005 -0.00006 -0.00007 -0.00006 -0.00007 -0.00008 -0.00015 -0.00007 -0.00012 -0.00004 -0.00017 -0.00009 -0.00002 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00009 -0.00009 -0.00010 -0.00011 -0.00011 -0.00011 -0.00011 -0.00011 -0.00012 0.00010 0.00010 0.00010 0.00011 0.00010 0.00011 0.00011 0.00011 0.00011 0.00003 0.00003 0.00004 0.00004 0.00002 0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00004 -0.00001 0.00006 0.00001 0.00000 -0.00002 -0.00001 -0.00004 -0.00002 0.00001 0.00002 0.00004 -0.00001 -0.00004 -0.00001 0.00000 0.00002 0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00003 -0.00001 -0.00002 -0.00001 -0.00000 0.00000 -0.00003 0.00000 0.00003 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00008 0.00010 -0.00004 -0.00002 -0.00005 -0.00038 0.00006 -0.00027 0.00002 -0.00000 -0.00003 0.00006 -0.00001 0.00009 -0.00005 0.00024 -0.00181 -0.00183 -0.00183 -0.00216 -0.00218 -0.00218 0.00002 0.00005 0.00007 0.00007 0.00003 0.00005 0.00006 0.00004 0.00006 0.00006 0.00016 0.00008 0.00013 0.00005 0.00018 0.00010 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00003 -0.00003 -0.00004 -0.00007 -0.00008 -0.00009 -0.00005 -0.00006 -0.00007 -0.00006 -0.00007 -0.00008 -0.00015 -0.00007 -0.00012 -0.00004 -0.00017 -0.00009 -0.00002 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00009 -0.00009 -0.00010 -0.00011 -0.00011 -0.00011 -0.00011 -0.00011 -0.00012 0.00010 0.00010 0.00010 0.00011 0.00010 0.00011 0.00011 0.00011 0.00011 0.00003 0.00003 0.00004 0.00004 0.00002 0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 2.03943 2.61911 2.53441 2.60573 2.91238 2.55929 2.73998 2.43565 2.06249 2.05788 2.06248 2.92999 2.07011 2.97085 2.93090 2.93096 2.07528 2.97863 2.93209 2.90818 2.07527 2.07595 2.90782 2.07544 2.07660 2.07189 2.06435 2.07660 2.07544 2.90834 2.07603 2.07523 2.90817 2.06430 2.07186 2.30376 2.13604 1.84339 1.85515 2.26164 2.16639 1.92634 2.26054 2.09631 1.87901 1.92089 1.92393 1.87311 1.92416 1.91331 1.91565 1.91323 1.88069 1.87551 1.99973 1.96149 1.88003 1.86857 1.87149 1.87332 2.00040 1.98236 1.87089 1.86878 2.01366 1.91572 1.87764 1.90620 1.89401 1.84927 2.01248 1.91585 1.87796 1.90731 1.89296 1.85007 1.99220 1.89881 1.91604 1.89666 1.91410 1.83965 2.16646 2.16474 1.95196 1.87791 1.91543 2.01265 1.85023 1.89290 1.90751 1.87826 1.91549 2.01253 1.84940 1.89459 1.90635 1.99213 1.91411 1.91527 1.89914 1.84021 3.89126 2.12151 -3.14144 -0.00102 -0.00008 3.14034 3.14135 -0.00042 -0.00003 3.14138 0.00018 -3.14033 -3.13980 -0.00595 0.00044 3.13429 0.00014 -3.14129 1.05537 3.13814 -1.06224 -2.08642 -0.00365 2.07916 -0.00019 -3.02030 1.10072 -0.90379 -0.90277 -3.06494 1.21374 1.17100 -0.99116 -2.99568 -2.07670 1.07180 -0.01063 3.13788 2.05023 -1.08445 2.99937 0.99449 -1.16684 0.90712 -1.09777 3.02409 -1.20614 3.07216 0.91084 3.04195 -1.07837 0.92734 0.90600 3.06886 -1.20862 -1.16693 0.99594 3.00164 2.07492 -1.07357 0.00941 -3.13909 -2.05234 1.08234 -2.99861 -0.99296 1.16996 -0.92396 1.08168 -3.03858 1.20910 -3.06844 -0.90552 0.77252 2.89382 -1.38450 2.93967 -1.22221 0.78266 -1.33512 0.78618 2.79105 -0.77504 -2.89753 1.38302 -2.94239 1.21831 -0.78433 1.33142 -0.79106 -2.79370 0.77389 -1.38312 -1.33259 2.79359 2.94097 0.78396 -0.77609 1.38029 -2.89759 1.33203 -2.79478 -0.78948 -2.94221 -0.78583 1.21947 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.003220 0.000485 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.849274e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 3 3 4 4 5 7 7 7 11 11 11 11 12 12 12 12 13 13 13 15 15 15 17 17 25 25 25 28 28 28 31 31 2 3 4 6 24 5 7 6 8 9 10 13 14 24 28 15 16 24 25 17 18 19 17 20 21 22 23 26 27 31 29 30 31 32 33 1.0792 1.386 1.3412 1.3789 1.5412 1.3543 1.4499 1.2889 1.0914 1.089 1.0914 1.5505 1.0955 1.5721 1.551 1.551 1.0982 1.5762 1.5516 1.5389 1.0982 1.0985 1.5387 1.0983 1.0989 1.0964 1.0924 1.0989 1.0983 1.539 1.0986 1.0982 1.5389 1.0924 1.0964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 3 1 1 6 1 1 5 4 3 4 4 4 8 8 9 13 13 13 14 14 24 15 15 15 16 16 24 11 11 11 17 17 18 12 12 12 17 17 20 13 13 13 15 15 22 3 3 11 12 12 12 26 26 27 11 11 11 29 29 30 25 25 28 28 32 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 24 24 24 25 25 25 25 25 25 28 28 28 28 28 28 31 31 31 31 31 3 4 4 6 24 24 5 7 7 6 5 8 9 10 9 10 10 14 24 28 24 28 28 16 24 25 24 25 25 17 18 19 18 19 19 17 20 21 20 21 21 15 22 23 22 23 23 11 12 12 26 27 31 27 31 31 29 30 31 30 31 31 28 32 32 33 33 131.9957 122.3862 105.6182 106.2923 129.5817 124.126 110.3715 129.5187 120.1098 107.6593 110.0587 110.2356 107.322 110.2428 109.6239 109.7584 109.6213 107.7559 107.4613 114.5771 112.3846 107.7168 107.059 107.2293 107.3356 114.6155 113.581 107.1927 107.0712 115.3736 109.7632 107.5809 109.2182 108.5178 105.9553 115.3056 109.7703 107.5994 109.2819 108.4579 106.0014 114.1429 108.7942 109.7817 108.6712 109.6701 105.4038 124.1309 124.0302 111.8376 107.5961 109.7466 115.3169 106.0097 108.4555 109.2918 107.6165 109.749 115.3097 105.963 108.5523 109.2252 114.1403 109.6699 109.7374 108.8122 105.4368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A68 25 31 33 28 -1 222.9525 -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 2 2 4 4 2 2 3 3 1 24 1 1 6 6 1 7 1 1 1 5 5 5 4 14 14 14 24 24 24 28 28 28 13 13 14 14 28 28 13 13 13 14 14 14 24 24 24 16 16 16 24 24 24 25 25 25 15 15 16 16 25 25 15 15 15 16 16 16 24 24 24 11 11 11 18 18 18 19 19 19 12 12 12 20 20 20 21 21 21 12 12 26 26 27 27 11 11 11 29 29 29 30 30 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 25 25 25 25 25 25 28 28 28 28 28 28 28 28 3 3 3 3 4 4 4 4 6 6 24 24 24 24 5 5 7 7 7 7 7 7 6 13 13 13 13 13 13 13 13 13 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 15 15 15 15 15 15 15 15 15 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 31 31 31 31 31 31 31 31 31 31 31 31 31 31 6 24 6 24 5 7 5 7 5 5 11 12 11 12 6 6 8 9 10 8 9 10 3 17 18 19 17 18 19 17 18 19 3 12 3 12 3 12 29 30 31 29 30 31 29 30 31 17 20 21 17 20 21 17 20 21 3 11 3 11 3 11 26 27 31 26 27 31 26 27 31 15 22 23 15 22 23 15 22 23 13 22 23 13 22 23 13 22 23 28 32 28 32 28 32 25 32 33 25 32 33 25 32 -179.9959 -0.0642 -0.0022 179.9295 179.9893 -0.0025 -0.0051 180.0031 0.0092 -179.9273 -179.8953 -0.3444 0.0256 179.5765 0.011 -179.9963 60.5722 179.9071 -60.757 -119.4189 -0.084 119.2519 -0.0123 -173.0531 63.0626 -51.7876 -51.7268 -175.611 69.5387 67.0911 -56.7931 -171.6434 -118.9956 61.4053 -0.6169 179.7841 117.459 -62.1401 171.8508 56.9795 -66.8547 51.9733 -62.8981 173.2678 -69.1052 176.0234 52.1893 174.295 -61.781 53.1375 51.9124 175.8364 -69.2451 -66.8569 57.0672 171.9856 118.8932 -61.5072 0.5461 -179.8544 -117.5807 62.0188 -171.8065 -56.8923 67.0342 -52.9378 61.9763 -174.0971 69.2756 -175.8103 -51.8837 44.2672 165.8088 -79.3203 168.4371 -70.0213 44.8496 -76.4904 45.0512 159.9221 -44.4124 -166.0219 79.2353 -168.5927 69.7978 -44.945 76.2787 -45.3308 -160.0736 44.3386 -79.2488 -76.3538 160.0588 168.5038 44.9164 -44.4651 79.0859 -166.018 76.3216 -160.1274 -45.2313 -168.5743 -45.0234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0.000000 1.079220 0.000000 1.385974 2.255483 0.000000 1.341158 2.124606 2.172672 0.000000 2.213012 3.236021 2.186712 1.354311 0.000000 2.212361 3.277587 1.378891 2.134116 1.288892 0.000000 2.525041 2.849392 3.601686 1.449938 2.430361 3.503809 0.000000 2.874890 2.953429 4.047583 2.094815 3.143909 4.114002 1.091428 0.000000 3.347609 3.855546 4.178154 2.056318 2.457123 3.715022 1.088982 1.781974 0.000000 2.876031 2.955559 4.048061 2.094893 3.143007 4.113494 1.091413 1.785435 1.781933 0.000000 4.067758 4.661047 2.750563 4.885506 4.472166 3.200822 6.331864 6.756874 6.796222 6.758172 0.000000 3.314945 3.255755 2.752926 4.599043 4.932787 4.026309 5.830904 6.026786 6.647697 6.031531 2.607599 0.000000 4.952262 5.422132 3.750496 5.827617 5.476408 4.255092 7.237787 7.773596 7.733158 7.472101 1.550477 3.023325 0.000000 4.252076 5.039906 2.866110 4.788014 4.085330 2.805985 6.226092 6.733474 6.520239 6.731522 1.095456 3.572743 2.154054 0.000000 4.358921 4.284872 3.750417 5.589574 5.852952 4.898761 6.805542 7.152113 7.601651 6.825410 3.023441 1.550993 2.583246 4.011717 0.000000 2.957468 2.561950 2.890761 4.298543 4.925995 4.265687 5.347778 5.444967 6.273805 5.449219 3.583561 1.098191 4.018737 4.448634 2.149561 0.000000 5.298744 5.471602 4.355852 6.393322 6.345476 5.215148 7.726068 8.170518 8.387041 7.828474 2.610988 2.610284 1.538934 3.517647 1.538745 3.515724 0.000000 5.957534 6.478743 4.689314 6.759207 6.268088 5.014409 8.185775 8.732871 8.609307 8.465586 2.182079 3.994511 1.098182 2.503725 3.507112 5.036109 2.164930 0.000000 4.798392 5.334325 3.663744 5.533850 5.131943 4.005985 6.891603 7.556205 7.323835 7.033153 2.154006 3.496043 1.098548 2.397030 2.951208 4.327078 2.156152 1.753871 0.000000 5.128734 4.859607 4.689329 6.415840 6.810190 5.911122 7.543533 7.799622 8.411707 7.501866 3.996552 2.182691 3.508011 5.032040 1.098273 2.489105 2.165651 4.295712 3.943315 0.000000 4.097369 4.003218 3.660045 5.247261 5.575976 4.757661 6.374364 6.828712 7.164204 6.248019 3.491815 2.154949 2.948727 4.312005 1.098889 2.399333 2.155459 3.941186 2.901438 1.754749 0.000000 5.997315 6.140846 5.123274 7.045311 6.998369 5.918419 8.328674 8.852052 8.975512 8.317550 3.520694 3.519638 2.158146 4.285344 2.156390 4.282020 1.096400 2.548740 2.378461 2.546217 2.377020 0.000000 6.028101 6.157244 5.063764 7.165974 7.112755 5.938534 8.515347 8.870369 9.193685 8.683741 3.017628 3.014517 2.167854 3.971070 2.166264 3.962245 1.092406 2.402924 3.041324 2.402538 3.040216 1.741183 0.000000 2.649174 3.114026 1.541159 3.687174 3.659908 2.580876 5.083885 5.440842 5.714510 5.442087 1.572114 1.576231 2.517604 2.232321 2.519322 2.252884 2.964881 3.483802 2.790902 3.486614 2.789321 3.870160 3.559875 0.000000 4.342700 4.271233 3.736560 5.569644 5.832630 4.881757 6.784128 6.797515 7.578185 7.138823 3.024000 1.551596 3.671380 4.012831 2.611089 2.149605 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3.521039 3.520403 4.272090 4.286073 4.274676 4.281914 4.185751 4.488383 5.292553 4.495381 5.293989 5.213934 3.613911 3.864070 2.156620 2.376932 2.547065 2.158373 2.380349 2.548062 1.096378 1.741526 0.000000 1.2364306 0.3443565 0.3346987 1 -618.939130436 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111 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. Keep R1 ints in memory in canonical form, NReq=2125420790. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 6.59D+01 3.32D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 7.03D+00 5.69D-01. 99 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 1.46D-01 7.11D-02. 99 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 1.24D-03 6.16D-03. 99 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 9.96D-06 3.94D-04. 99 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 4.83D-08 2.36D-05. 86 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 2.22D-10 1.16D-06. 16 vectors produced by pass 7 Test12= 1.35D-14 1.00D-09 XBig12= 8.88D-13 8.36D-08. 3 vectors produced by pass 8 Test12= 1.35D-14 1.00D-09 XBig12= 3.47D-15 6.06D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 699 with 102 vectors. Isotropic polarizability for W= 0.000000 157.00 Bohr**3. 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2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 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 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 18 H 1S 2S 3PX 3PY 3PZ 19 H 1S 2S 3PX 3PY 3PZ 20 H 1S 2S 3PX 3PY 3PZ 21 H 1S 2S 3PX 3PY 3PZ 22 H 1S 2S 3PX 3PY 3PZ 23 H 1S 2S 3PX 3PY 3PZ 24 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 25 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 26 H 1S 2S 3PX 3PY 3PZ 27 H 1S 2S 3PX 3PY 3PZ 28 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 29 H 1S 2S 3PX 3PY 3PZ 30 H 1S 2S 3PX 3PY 3PZ 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 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 H 1S|2S|3PX|3PY|3PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|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 H 1S|2S|3PX|3PY|3PZ|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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|23 H 1S|2S|3PX|3PY|3PZ|24 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|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 1.99615 0.68880 0.78849 0.59150 0.67974 0.41389 0.23242 0.39331 0.11882 0.01750 0.01122 0.01107 0.00613 0.00484 0.52413 0.28298 0.00673 0.00303 0.00273 1.99703 0.67685 0.68920 0.60211 0.78050 0.52714 0.08327 0.42234 0.08508 0.01086 0.01636 0.00457 0.00642 0.00669 1.99703 0.78394 0.79244 0.88477 0.83162 0.74028 0.29993 0.56248 0.31298 0.01392 0.01847 0.00911 0.00982 0.01032 1.99733 0.84507 0.67701 0.71824 0.91800 0.81929 0.17406 0.45291 0.39771 0.01910 0.01590 0.01070 0.01264 0.01216 1.99759 0.82218 0.95377 0.67141 0.73129 0.89637 0.53485 0.45590 0.19774 0.01025 0.01984 0.01062 0.00733 0.00828 1.99620 0.66020 0.69237 0.75131 0.66762 0.56861 0.26233 0.34871 0.24809 0.00809 0.01400 0.00407 0.00510 0.01109 0.52671 0.29216 0.00448 0.00464 0.00183 0.52262 0.28240 0.00303 0.00255 0.00550 0.52672 0.29218 0.00284 0.00625 0.00186 1.99736 0.64104 0.75077 0.65671 0.68992 0.58193 0.32294 0.23721 0.29717 0.00413 0.00828 0.00836 0.00866 0.00427 1.99737 0.64138 0.71265 0.66188 0.71732 0.58122 0.29494 0.24760 0.31850 0.00519 0.00559 0.00774 0.01068 0.00470 1.99685 0.64790 0.69413 0.68846 0.69163 0.58642 0.31414 0.28207 0.29774 0.00471 0.00793 0.01137 0.00974 0.00460 0.52959 0.34536 0.00451 0.00222 0.00521 1.99686 0.64833 0.68981 0.68585 0.69784 0.58412 0.27177 0.29049 0.32992 0.00453 0.00856 0.01040 0.00897 0.00592 0.53335 0.37325 0.00641 0.00218 0.00325 1.99685 0.64799 0.68221 0.70697 0.69872 0.57408 0.24677 0.33006 0.29923 0.00837 0.00710 0.00669 0.00986 0.00527 0.52981 0.35137 0.00599 0.00224 0.00294 0.53047 0.34349 0.00235 0.00411 0.00467 0.52991 0.35190 0.00360 0.00243 0.00512 0.53081 0.34796 0.00235 0.00455 0.00422 0.53114 0.34551 0.00245 0.00633 0.00239 0.53247 0.34422 0.00224 0.00366 0.00572 1.99713 0.56698 0.64694 0.14592 0.64159 0.31006 0.11924 0.09315 0.09971 0.01455 0.01671 0.00855 0.00746 0.00583 1.99686 0.64831 0.69144 0.69144 0.69030 0.58460 0.28695 0.29288 0.31300 0.00542 0.01013 0.00844 0.00697 0.00741 0.53078 0.34782 0.00313 0.00485 0.00315 0.52985 0.35165 0.00363 0.00242 0.00510 1.99686 0.64788 0.69749 0.69209 0.68442 0.58703 0.31364 0.30356 0.27741 0.00449 0.00966 0.01085 0.00985 0.00351 0.53041 0.34317 0.00239 0.00528 0.00346 0.52976 0.35100 0.00599 0.00229 0.00289 1.99685 0.64804 0.68367 0.70884 0.69538 0.57386 0.25047 0.33519 0.29003 0.00444 0.00892 0.01007 0.00900 0.00484 0.53246 0.34416 0.00265 0.00436 0.00460 0.53112 0.34542 0.00220 0.00592 0.00305 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 C H C N N N C H H H C C C H C H C H H H H H H B C H H C H H C H H 0.046122 0.180397 0.091571 -0.267109 -0.070110 -0.317435 -0.237786 0.170178 0.183909 0.170148 -0.208747 -0.206767 -0.237710 0.113101 -0.233377 0.081559 -0.220186 0.107648 0.114917 0.107030 0.110115 0.112179 0.111689 0.326159 -0.234165 0.110281 0.107346 -0.238746 0.115294 0.108067 -0.219614 0.111757 0.112288 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 11 12 13 15 17 24 25 28 31 C C N N N C C C C C C B C C C 0.226519 0.091571 -0.267109 -0.070110 -0.317435 0.286448 -0.095646 -0.125209 -0.015145 -0.016231 0.003682 0.326159 -0.016538 -0.015386 0.004431 -0.00000 157.392 2.678 127.595 19.159 -5.733 186.021 159.798 4.727 128.649 7.593 -5.026 168.725 -5.4080 0.0000 0.0006 0.0010 9.0222 13.5239 20.2686 53.4492 72.8350 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.7543 53.4252 72.6517 90.7418 93.1039 132.8937 217.4940 219.6112 251.7563 270.1161 315.3162 340.6912 352.5403 371.4313 443.3411 487.8871 569.4804 593.2812 639.8529 697.5856 708.7889 740.5641 752.7281 785.0421 791.9840 839.2434 857.2482 866.3191 892.5784 898.7330 918.9118 950.0346 952.0679 1021.0890 1025.6925 1039.8571 1080.5287 1091.3862 1093.9422 1101.1998 1108.3256 1124.2020 1146.2577 1159.8337 1163.3419 1164.9547 1190.4069 1190.8957 1267.6476 1271.6134 1295.0086 1297.3925 1303.7574 1326.4697 1339.4055 1358.2601 1362.1942 1371.5693 1393.7923 1395.9862 1403.8635 1406.1891 1409.3788 1435.8441 1464.5870 1496.2230 1497.1088 1499.8964 1506.0044 1507.4863 1513.8792 1514.8340 1545.2780 1549.6905 1588.0853 3028.5354 3033.3620 3035.3902 3037.0179 3053.2054 3072.2328 3074.4370 3076.7880 3078.4923 3079.1551 3079.4217 3092.0698 3092.7870 3126.5989 3152.8954 3180.3246 3210.8850 3313.6207 3.6061 4.2257 1.0769 2.3473 3.6301 3.9847 1.7987 4.0404 2.6902 5.0246 4.6165 2.7500 2.7772 1.7915 3.6314 2.1296 3.5703 4.5289 3.9172 5.0628 3.0813 1.7873 5.2582 3.9630 2.5121 2.9047 1.3633 1.4429 2.6848 2.1277 1.5456 2.3411 3.2486 1.6539 1.9783 3.0148 3.6462 1.9412 2.1990 2.2357 1.4559 1.6922 1.7162 1.3178 1.0931 1.3793 1.6775 1.7871 1.5083 1.5132 3.2544 1.2820 1.4793 4.4508 1.2027 1.7196 1.3198 1.6922 1.5446 1.3250 1.4410 1.8760 1.4444 3.1040 1.3834 1.0726 1.0842 1.0391 1.3319 1.1048 1.0820 1.1026 2.8577 1.0878 5.1403 1.0642 1.0609 1.0612 1.0608 1.0809 1.0846 1.1004 1.0894 1.0835 1.0993 1.0950 1.0843 1.0335 1.0994 1.0910 1.1071 1.1050 1.1002 0.0008 0.0071 0.0033 0.0114 0.0185 0.0415 0.0501 0.1148 0.1005 0.2160 0.2704 0.1881 0.2034 0.1456 0.4205 0.2987 0.6822 0.9392 0.9449 1.4516 0.9120 0.5775 1.7553 1.4390 0.9284 1.2054 0.5903 0.6381 1.2602 1.0126 0.7689 1.2449 1.7349 1.0160 1.2263 1.9207 2.5082 1.3623 1.5505 1.5973 1.0537 1.2601 1.3286 1.0445 0.8716 1.1028 1.4006 1.4933 1.4280 1.4417 3.2157 1.2714 1.4815 4.6141 1.2713 1.8691 1.4429 1.8756 1.7679 1.5214 1.6733 2.1856 1.6904 3.7704 1.7483 1.4147 1.4318 1.3773 1.7797 1.4793 1.4611 1.4907 4.0205 1.5392 7.6381 5.7508 5.7513 5.7605 5.7648 5.9365 6.0316 6.1280 6.0761 6.0501 6.1407 6.1177 6.1081 5.8243 6.3320 6.3897 6.5973 6.7119 7.1176 0.5082 10.3705 0.5158 0.7609 3.8429 0.1526 0.2189 0.3125 2.2472 2.1238 0.0048 2.0027 1.1593 0.1125 4.6956 1.7894 3.0070 0.5294 0.5316 11.1413 5.0572 1.1955 6.7251 0.8320 0.0411 0.0576 0.0049 12.6581 29.5653 1.1752 12.2053 0.3227 72.6032 0.7894 0.8368 34.5647 4.8534 9.6800 0.9776 22.3734 22.0757 0.0045 10.1404 0.0054 0.6488 12.8191 25.0437 40.9719 37.7717 46.8052 1.5599 0.0746 5.3938 69.4993 0.3203 16.5100 0.0132 55.3768 22.4761 5.1661 1.3623 4.5696 0.0888 40.5334 0.9435 0.3160 0.0629 13.4496 40.8423 7.7749 1.1858 11.2137 4.3408 7.6960 178.6709 27.4494 48.4308 69.6067 32.9276 118.8121 68.5394 67.3372 30.8957 49.4467 30.4815 63.9976 34.6300 36.2858 70.2964 66.9693 9.9311 1.0884 0.7098 0.00 -0.00 0.00 0.00 -0.02 -0.00 0.01 -0.06 -0.01 -0.01 0.08 0.01 -0.01 0.08 0.01 0.00 -0.01 -0.00 -0.03 0.17 0.03 -0.01 0.18 0.08 -0.04 0.21 0.03 -0.06 0.19 -0.03 0.02 -0.10 -0.02 0.02 -0.12 -0.02 0.05 -0.02 0.13 0.03 -0.15 -0.02 0.05 -0.04 0.12 0.03 -0.19 -0.03 0.05 0.05 0.16 0.04 0.06 0.14 0.10 -0.10 0.20 0.04 0.02 0.13 0.10 -0.12 0.19 0.08 0.08 0.27 0.00 0.15 0.12 0.02 -0.14 -0.02 -0.04 -0.03 -0.13 -0.06 -0.09 -0.22 -0.05 0.04 -0.12 -0.05 -0.00 -0.13 -0.07 -0.07 -0.23 -0.06 0.08 -0.13 -0.07 0.07 -0.15 -0.06 0.16 -0.08 -0.11 0.11 -0.24 0.02 -0.16 -0.03 0.06 -0.38 -0.07 -0.01 0.04 0.01 0.01 -0.04 -0.01 -0.04 0.24 0.04 -0.05 0.28 0.05 0.04 -0.18 -0.03 -0.13 -0.36 -0.01 0.01 -0.01 -0.01 0.25 -0.28 -0.11 0.01 -0.07 -0.01 -0.00 0.01 0.01 -0.05 -0.10 -0.02 0.01 -0.10 -0.02 -0.04 0.03 0.09 -0.01 0.02 0.01 -0.03 -0.02 0.03 -0.02 -0.16 -0.07 -0.13 -0.12 -0.02 -0.02 0.13 0.13 -0.11 -0.01 0.15 -0.07 -0.02 0.06 0.03 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MeQHBbicyclo ES64L-G16RevC.01 22-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=6,ReadFC) Pop=(Regular,Orbitals=20,CHelpG) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.9488 AuxInfo=1/0/N:7,17,31,13,15,28,25,1,11,12,3,24,6,5,4/E:(2,3)(4,5,6,7)(9,10)/CRV:8.3,11.3,13.2,14.2/rA:33nC3HC3NN2N2CHHHCCCHCHCHHHHHHBCHHCHHCHH/rB:s1;s1;s1;s4;s3s5;s4;s7;s7;s7;;;s11;s11;s12;s12;s13s15;s13;s13;s15;s15;s17;s17;s3s11s12;s12;s25;s25;s11;s28;s28;s25s28;s31;s31;/rC:2.0668,-.0156,-.3102;1.1021,-.2532,.1115;3.3212,.1207,.2631;2.2408,.2174,-1.6194;3.5413,.4906,-1.8808;4.1846,.4338,-.7654;1.2688,.2091,-2.6952;.4974,.9594,-2.5128;1.801,.4479,-3.6149;.8105,-.7775,-2.7826;5.2232,.1589,2.2497;2.7586,-.3767,2.9116;5.6714,-1.186,2.8776;5.9202,.3979,1.4391;3.2293,-1.7189,3.5301;1.7197,-.5162,2.5839;4.7143,-1.7741,3.9296;6.6704,-1.0748,3.3199;5.7817,-1.9129,2.0613;2.6095,-1.9632,4.4032;3.038,-2.5101,2.7919;4.9899,-2.8193,4.1128;4.8571,-1.2645,4.8852;3.7492,-.0282,1.7362;2.7728,.8265,3.8912;2.2849,1.6718,3.3863;2.1523,.5983,4.7682;5.2137,1.3584,3.2329;5.026,2.2679,2.646;6.2113,1.4843,3.6743;4.1678,1.2778,4.359;4.525,.611,5.1471;4.0782,2.264,4.8295; NProcShared=64 Mem=60GB OldChk=MeQHBbicyclo-DZ.chk Chk=MeQHBbicyclo.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=6,10=3,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/6=300,8=6,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=6,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 MeQHBbicyclo Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MeQHBbicyclo.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 3 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00091 0.00147 0.00269 0.00577 0.00660 0.00727 0.00878 0.00996 0.01740 0.01790 0.02018 0.02187 0.02942 0.02968 0.03447 0.03459 0.03789 0.03912 0.03944 0.04077 0.04342 0.04466 0.04745 0.04772 0.04908 0.05283 0.05547 0.06124 0.06132 0.06139 0.06457 0.06610 0.06696 0.07376 0.07468 0.07734 0.08015 0.08399 0.08722 0.09288 0.09393 0.09514 0.10225 0.10394 0.11042 0.12452 0.13584 0.13971 0.14003 0.14526 0.16879 0.18149 0.19333 0.19415 0.19532 0.21400 0.21900 0.22847 0.23170 0.24557 0.24925 0.26417 0.26522 0.27316 0.27538 0.27906 0.28738 0.30243 0.32794 0.32886 0.32898 0.32951 0.32984 0.33470 0.33516 0.33537 0.33572 0.33667 0.33779 0.34192 0.34561 0.34761 0.34969 0.35554 0.36041 0.36237 0.38274 0.38855 0.43729 0.44286 0.55391 0.60038 -1.37442643e-11 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 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 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 2.03692 2.61572 2.53077 2.60208 2.91289 2.55104 2.74121 2.43002 2.06014 2.05591 2.06010 2.92883 2.06737 2.96506 2.92962 2.92945 2.07253 2.97306 2.93048 2.90536 2.07302 2.07395 2.90504 2.07324 2.07466 2.06971 2.06160 2.07464 2.07323 2.90555 2.07404 2.07299 2.90533 2.06157 2.06968 2.30304 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-0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.03692 2.61572 2.53077 2.60208 2.91289 2.55104 2.74121 2.43002 2.06014 2.05591 2.06010 2.92884 2.06737 2.96506 2.92962 2.92946 2.07253 2.97306 2.93048 2.90536 2.07302 2.07395 2.90504 2.07324 2.07466 2.06971 2.06160 2.07464 2.07323 2.90555 2.07404 2.07299 2.90533 2.06157 2.06968 2.30304 2.13546 1.84468 1.85335 2.26127 2.16857 1.92448 2.25783 2.10088 1.88209 1.92019 1.92166 1.87491 1.92173 1.91306 1.91892 1.91305 1.87976 1.87549 1.99874 1.96345 1.87934 1.86935 1.87142 1.87420 1.99921 1.98098 1.87093 1.87039 2.01371 1.91287 1.87775 1.90766 1.89517 1.84937 2.01179 1.91348 1.87878 1.90864 1.89377 1.85027 1.99206 1.89815 1.91640 1.89625 1.91451 1.84010 2.17054 2.16041 1.95222 1.87877 1.91311 2.01194 1.85039 1.89369 1.90882 1.87840 1.91267 2.01256 1.84946 1.89576 1.90780 1.99199 1.91450 1.91562 1.89849 1.84066 3.89048 2.12045 -3.14136 -0.00039 -0.00005 3.14091 3.14127 -0.00025 -0.00007 -3.14158 0.00016 -3.14085 -3.14097 -0.00594 -0.00011 3.13493 0.00017 -3.14149 1.05821 3.14048 -1.06042 -2.08330 -0.00103 2.08126 -0.00020 -3.02194 1.09941 -0.90381 -0.90261 -3.06445 1.21552 1.17152 -0.99031 -2.99354 -2.07532 1.07215 -0.00926 3.13820 2.05236 -1.08336 2.99721 0.99363 -1.16737 0.90725 -1.09633 3.02586 -1.20839 3.07122 0.91022 3.04027 -1.08071 0.92444 0.90550 3.06771 -1.21032 -1.16933 0.99288 2.99803 2.07314 -1.07428 0.00795 -3.13947 -2.05412 1.08164 -2.99507 -0.98997 1.17230 -0.92121 1.08389 -3.03702 1.21114 -3.06694 -0.90467 0.77177 2.89198 -1.38597 2.93634 -1.22664 0.77860 -1.33692 0.78329 2.78853 -0.77379 -2.89505 1.38497 -2.93854 1.22339 -0.77979 1.33389 -0.78737 -2.79054 0.77274 -1.38493 -1.33496 2.79055 2.93727 0.77960 -0.77538 1.38169 -2.89583 1.33383 -2.79230 -0.78663 -2.93894 -0.78187 1.22380 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000415 0.000050 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.074191e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 3 3 4 4 5 7 7 7 11 11 11 11 12 12 12 12 13 13 13 15 15 15 17 17 25 25 25 28 28 28 31 31 2 3 4 6 24 5 7 6 8 9 10 13 14 24 28 15 16 24 25 17 18 19 17 20 21 22 23 26 27 31 29 30 31 32 33 1.0779 1.3842 1.3392 1.377 1.5414 1.3499 1.4506 1.2859 1.0902 1.0879 1.0902 1.5499 1.094 1.569 1.5503 1.5502 1.0967 1.5733 1.5507 1.5374 1.097 1.0975 1.5373 1.0971 1.0979 1.0952 1.091 1.0979 1.0971 1.5376 1.0975 1.097 1.5374 1.0909 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 3 1 1 6 1 1 5 4 3 4 4 4 8 8 9 13 13 13 14 14 24 15 15 15 16 16 24 11 11 11 17 17 18 12 12 12 17 17 20 13 13 13 15 15 22 3 3 11 12 12 12 26 26 27 11 11 11 29 29 30 25 25 28 28 32 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 24 24 24 25 25 25 25 25 25 28 28 28 28 28 28 31 31 31 31 31 3 4 4 6 24 24 5 7 7 6 5 8 9 10 9 10 10 14 24 28 24 28 28 16 24 25 24 25 25 17 18 19 18 19 19 17 20 21 20 21 21 15 22 23 22 23 23 11 12 12 26 27 31 27 31 31 29 30 31 30 31 31 28 32 32 33 33 131.9546 122.3531 105.6923 106.189 129.5612 124.2498 110.2644 129.3641 120.3715 107.8356 110.0186 110.1028 107.4246 110.1076 109.6105 109.9462 109.6095 107.7023 107.458 114.5195 112.4975 107.6782 107.1053 107.2248 107.3839 114.5461 113.502 107.1965 107.1654 115.3771 109.5993 107.5872 109.3008 108.5853 105.9612 115.2672 109.6342 107.646 109.3572 108.5052 106.0126 114.1367 108.7563 109.8017 108.6474 109.6935 105.4299 124.3626 123.7823 111.8542 107.6454 109.6133 115.2759 106.0195 108.5006 109.3676 107.6247 109.5877 115.3109 105.966 108.6193 109.3087 114.1327 109.6925 109.7572 108.7753 105.4619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A68 25 31 33 28 -1 222.908 -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 2 2 4 4 2 2 3 3 1 24 1 1 6 6 1 7 1 1 1 5 5 5 4 14 14 14 24 24 24 28 28 28 13 13 14 14 28 28 13 13 13 14 14 14 24 24 24 16 16 16 24 24 24 25 25 25 15 15 16 16 25 25 15 15 15 16 16 16 24 24 24 11 11 11 18 18 18 19 19 19 12 12 12 20 20 20 21 21 21 12 12 26 26 27 27 11 11 11 29 29 29 30 30 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 25 25 25 25 25 25 28 28 28 28 28 28 28 28 3 3 3 3 4 4 4 4 6 6 24 24 24 24 5 5 7 7 7 7 7 7 6 13 13 13 13 13 13 13 13 13 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 15 15 15 15 15 15 15 15 15 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 31 31 31 31 31 31 31 31 31 31 31 31 31 31 6 24 6 24 5 7 5 7 5 5 11 12 11 12 6 6 8 9 10 8 9 10 3 17 18 19 17 18 19 17 18 19 3 12 3 12 3 12 29 30 31 29 30 31 29 30 31 17 20 21 17 20 21 17 20 21 3 11 3 11 3 11 26 27 31 26 27 31 26 27 31 15 22 23 15 22 23 15 22 23 13 22 23 13 22 23 13 22 23 28 32 28 32 28 32 25 32 33 25 32 33 25 32 -179.9863 -0.0228 -0.0031 179.9604 179.9815 -0.0154 -0.0037 -180.0006 0.0093 -179.9568 -179.9635 -0.3406 -0.0058 179.6171 0.0096 -179.9932 60.6218 179.9268 -60.7667 -119.3748 -0.0699 119.2366 -0.0115 -173.144 62.9918 -51.7844 -51.7152 -175.5794 69.6444 67.1235 -56.7407 -171.5169 -118.9088 61.4288 -0.5324 179.8052 117.5896 -62.0727 171.7275 56.9313 -66.8848 51.9815 -62.8147 173.3692 -69.2353 175.9684 52.1523 174.1949 -61.9195 52.9671 51.8816 175.7672 -69.3462 -66.9973 56.8883 171.7749 118.7841 -61.5513 0.4571 -179.8783 -117.6906 61.9741 -171.6048 -56.7211 67.1681 -52.7812 62.1025 -174.0083 69.3933 -175.723 -51.8338 44.2192 165.6982 -79.4101 168.24 -70.281 44.6107 -76.5997 44.8793 159.7709 -44.3352 -165.8744 79.3524 -168.3664 70.0944 -44.6788 76.4258 -45.1133 -159.8866 44.2747 -79.3508 -76.4879 159.8867 168.293 44.6676 -44.426 79.1646 -165.919 76.4225 -159.987 -45.0706 -168.3887 -44.7982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 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 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 5 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 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. 33 33 33 1.00e+00 60 F 0.000000 1.079220 0.000000 1.385974 2.255483 0.000000 1.341158 2.124606 2.172672 0.000000 2.213012 3.236021 2.186712 1.354311 0.000000 2.212361 3.277587 1.378891 2.134116 1.288892 0.000000 2.525041 2.849392 3.601686 1.449938 2.430361 3.503809 0.000000 2.874890 2.953429 4.047583 2.094815 3.143909 4.114002 1.091428 0.000000 3.347609 3.855546 4.178154 2.056318 2.457123 3.715022 1.088982 1.781974 0.000000 2.876031 2.955559 4.048061 2.094893 3.143007 4.113494 1.091413 1.785435 1.781933 0.000000 4.067758 4.661047 2.750563 4.885506 4.472166 3.200822 6.331864 6.756874 6.796222 6.758172 0.000000 3.314945 3.255755 2.752926 4.599043 4.932787 4.026309 5.830904 6.026786 6.647697 6.031531 2.607599 0.000000 4.952262 5.422132 3.750496 5.827617 5.476408 4.255092 7.237787 7.773596 7.733158 7.472101 1.550477 3.023325 0.000000 4.252076 5.039906 2.866110 4.788014 4.085330 2.805985 6.226092 6.733474 6.520239 6.731522 1.095456 3.572743 2.154054 0.000000 4.358921 4.284872 3.750417 5.589574 5.852952 4.898761 6.805542 7.152113 7.601651 6.825410 3.023441 1.550993 2.583246 4.011717 0.000000 2.957468 2.561950 2.890761 4.298543 4.925995 4.265687 5.347778 5.444967 6.273805 5.449219 3.583561 1.098191 4.018737 4.448634 2.149561 0.000000 5.298744 5.471602 4.355852 6.393322 6.345476 5.215148 7.726068 8.170518 8.387041 7.828474 2.610988 2.610284 1.538934 3.517647 1.538745 3.515724 0.000000 5.957534 6.478743 4.689314 6.759207 6.268088 5.014409 8.185775 8.732871 8.609307 8.465586 2.182079 3.994511 1.098182 2.503725 3.507112 5.036109 2.164930 0.000000 4.798392 5.334325 3.663744 5.533850 5.131943 4.005985 6.891603 7.556205 7.323835 7.033153 2.154006 3.496043 1.098548 2.397030 2.951208 4.327078 2.156152 1.753871 0.000000 5.128734 4.859607 4.689329 6.415840 6.810190 5.911122 7.543533 7.799622 8.411707 7.501866 3.996552 2.182691 3.508011 5.032040 1.098273 2.489105 2.165651 4.295712 3.943315 0.000000 4.097369 4.003218 3.660045 5.247261 5.575976 4.757661 6.374364 6.828712 7.164204 6.248019 3.491815 2.154949 2.948727 4.312005 1.098889 2.399333 2.155459 3.941186 2.901438 1.754749 0.000000 5.997315 6.140846 5.123274 7.045311 6.998369 5.918419 8.328674 8.852052 8.975512 8.317550 3.520694 3.519638 2.158146 4.285344 2.156390 4.282020 1.096400 2.548740 2.378461 2.546217 2.377020 0.000000 6.028101 6.157244 5.063764 7.165974 7.112755 5.938534 8.515347 8.870369 9.193685 8.683741 3.017628 3.014517 2.167854 3.971070 2.166264 3.962245 1.092406 2.402924 3.041324 2.402538 3.040216 1.741183 0.000000 2.649174 3.114026 1.541159 3.687174 3.659908 2.580876 5.083885 5.440842 5.714510 5.442087 1.572114 1.576231 2.517604 2.232321 2.519322 2.252884 2.964881 3.483802 2.790902 3.486614 2.789321 3.870160 3.559875 0.000000 4.342700 4.271233 3.736560 5.569644 5.832630 4.881757 6.784128 6.797515 7.578185 7.138823 3.024000 1.551596 3.671380 4.012831 2.611089 2.149605 3.245535 4.374007 4.461614 2.841009 3.523021 4.272733 3.115234 2.515523 0.000000 4.069177 3.978534 3.637826 5.212866 5.542175 4.730545 6.336897 6.204932 7.123748 6.799063 3.494889 2.155433 4.460255 4.316265 3.522679 2.397980 4.250975 5.174964 5.180054 3.788515 4.290515 5.292882 4.181519 2.785081 1.098891 0.000000 5.116025 4.849021 4.678695 6.399553 6.793385 5.897309 7.525592 7.475379 8.391744 7.791479 3.995812 2.182921 4.375182 5.031959 2.839480 2.490051 3.591035 5.030909 5.177480 2.627557 3.788524 4.490222 3.286382 3.483637 1.098275 1.754847 0.000000 4.934006 5.407936 3.732690 5.803871 5.449789 4.230901 7.212901 7.444157 7.705053 7.754762 1.550968 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7.097440 5.924950 8.500953 8.661190 9.177072 8.865932 3.014420 3.015475 3.113529 3.967550 3.118000 3.963565 2.684537 3.283781 4.179875 3.293761 4.183238 3.612899 1.922620 3.555951 2.166492 3.040349 2.402798 2.167281 3.041701 2.403267 1.092380 0.000000 5.971487 6.119926 5.100846 7.010941 6.961435 5.887632 8.290781 8.272443 8.932614 8.824546 3.521039 3.520403 4.272090 4.286073 4.274676 4.281914 4.185751 4.488383 5.292553 4.495381 5.293989 5.213934 3.613911 3.864070 2.156620 2.376932 2.547065 2.158373 2.380349 2.548062 1.096378 1.741526 0.000000 1.2364306 0.3443565 0.3346987 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.9488 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45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|5 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|6 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 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|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 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|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 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|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 1.10443 0.88456 0.24918 0.17980 0.21049 0.76183 0.54170 0.45218 0.47853 0.45757 0.21023 0.33511 0.10470 -0.02566 0.11944 0.04445 0.01923 0.02487 0.01732 0.01675 0.00988 0.00799 0.26901 0.48044 0.02427 -0.07814 0.01312 0.00659 0.00586 1.10447 0.88454 0.21259 0.18038 0.24075 0.75733 0.49401 0.46243 0.55310 0.51225 0.16153 0.40346 0.16921 0.29178 0.31797 0.03742 0.31287 0.01941 0.02714 0.00775 0.00983 0.01066 1.09539 0.89596 0.24490 0.28421 0.26065 0.86838 0.57653 0.64297 0.59721 0.61764 0.27825 0.52104 0.31120 -0.28984 -0.09267 -0.07103 -0.08505 0.01264 0.01477 0.00755 0.00808 0.00836 1.09596 0.89538 0.20664 0.22840 0.29662 0.93561 0.50337 0.53098 0.65393 0.80941 0.13472 0.40568 0.30281 -0.28793 0.04197 0.02436 0.08043 0.01705 0.01333 0.00880 0.01019 0.00999 1.09582 0.89545 0.30924 0.21161 0.22618 0.91554 0.67803 0.49926 0.53007 0.80095 0.40201 0.40683 0.16948 -0.05172 -0.03017 -0.03816 0.02004 0.00817 0.01865 0.00886 0.00593 0.00664 1.10433 0.88494 0.20828 0.23095 0.20067 0.73900 0.50555 0.54716 0.49101 0.48895 0.24586 0.33779 0.22916 0.07679 0.00027 0.01685 -0.00873 0.01082 0.01935 0.00604 0.00729 0.01491 0.27114 0.47703 0.03686 -0.00336 0.00879 0.00917 0.00394 0.26967 0.46677 0.02875 0.00187 0.00605 0.00547 0.01049 0.27115 0.47705 0.03685 -0.00336 0.00586 0.01201 0.00404 1.10430 0.88493 0.23179 0.19605 0.21007 0.71927 0.54302 0.49118 0.50254 0.50744 0.33877 0.21624 0.36027 -0.68633 0.00802 -0.03584 0.05770 0.00717 0.01351 0.01316 0.01422 0.00751 1.10432 0.88493 0.21860 0.19798 0.21976 0.71966 0.51288 0.49485 0.52402 0.50784 0.35699 0.22583 0.33808 -0.63593 0.02067 -0.06616 -0.09344 0.00912 0.00914 0.01238 0.01701 0.00805 1.10438 0.88495 0.21188 0.20881 0.21089 0.73375 0.50504 0.50584 0.50736 0.49247 0.31881 0.25756 0.29509 0.40412 0.03947 0.03025 0.01174 0.00780 0.01200 0.01724 0.01472 0.00738 0.27409 0.47096 0.04061 -0.01818 0.00857 0.00445 0.00972 1.10438 0.88495 0.20945 0.20814 0.21383 0.73435 0.50799 0.50200 0.50762 0.48840 0.24933 0.27401 0.34585 0.41984 -0.01541 0.03090 0.07649 0.00709 0.01327 0.01537 0.01362 0.00985 0.27516 0.48248 0.07828 -0.05254 0.01195 0.00434 0.00622 1.10433 0.88494 0.20599 0.21729 0.21349 0.73196 0.50619 0.51125 0.50953 0.47659 0.21122 0.36589 0.30037 -0.06445 -0.06800 0.08828 -0.07414 0.01270 0.01149 0.00983 0.01519 0.00870 0.27332 0.48329 0.05514 -0.00914 0.01112 0.00454 0.00585 0.27378 0.48233 0.04449 0.00571 0.00457 0.00782 0.00888 0.27340 0.48349 0.05577 -0.00658 0.00699 0.00482 0.00967 0.27392 0.48341 0.04916 -0.00703 0.00464 0.00848 0.00813 0.27387 0.48364 0.04631 -0.02758 0.00502 0.01183 0.00485 0.27627 0.48251 0.07355 0.00880 0.00456 0.00714 0.01067 1.13270 0.85337 0.21708 0.04206 0.21084 0.65757 0.43689 0.11758 0.41675 0.30881 0.02516 0.01861 0.04489 -0.29412 -0.11034 0.03391 -0.11049 0.02940 0.03636 0.01942 0.01557 0.01271 1.10438 0.88495 0.21036 0.21038 0.21057 0.73437 0.50692 0.50661 0.50400 0.48927 0.27272 0.27706 0.32013 0.41317 -0.01726 0.04237 0.06488 0.00856 0.01551 0.01269 0.01079 0.01161 0.27392 0.48323 0.04922 -0.00696 0.00590 0.00916 0.00620 0.27337 0.48342 0.05582 -0.00675 0.00701 0.00488 0.00959 1.10438 0.88495 0.21315 0.21070 0.20765 0.73378 0.50818 0.50543 0.50459 0.49360 0.31718 0.29089 0.26431 0.40146 0.04395 0.02493 0.00824 0.00772 0.01475 0.01644 0.01453 0.00571 0.27375 0.48214 0.04431 0.00630 0.00475 0.00978 0.00674 0.27331 0.48315 0.05498 -0.00903 0.01119 0.00460 0.00572 1.10433 0.88494 0.20667 0.21826 0.21183 0.73205 0.50723 0.51264 0.50712 0.47607 0.21262 0.36624 0.29788 -0.06753 -0.07139 0.07217 -0.04957 0.00724 0.01388 0.01476 0.01400 0.00800 0.27626 0.48254 0.07397 0.00872 0.00532 0.00848 0.00857 0.27386 0.48364 0.04629 -0.02799 0.00458 0.01107 0.00604 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 C H C N N N C H H H C C C H C H C H H H H H H B C H H C H H C H H -0.204578 0.278850 -1.170871 0.292864 0.082309 -0.088707 -0.357246 0.196436 0.210933 0.196406 0.295019 0.413408 -0.781550 0.209761 -0.801312 0.194103 -0.178629 0.175869 0.172420 0.172432 0.179280 0.202063 0.136522 0.885275 -0.794032 0.179337 0.172647 -0.776537 0.172235 0.176087 -0.179430 0.136137 0.202499 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 51 52 53 54 55 56 57 58 59 60 O O O O O V V V V V -0.366733 -0.363982 -0.350528 -0.349753 -0.333965 0.024318 0.034774 0.044007 0.048406 0.053564 1.238924 2.017892 1.469501 1.360180 1.418669 1.131426 0.135527 0.138488 0.816276 0.124613 6.163244003702D+02 -5.3192 -0.9170 -0.2114 5.4018 -121.9235 -91.9954 -88.3381 -4.5442 9.1380 1.2786 -21.1712 8.7570 12.4142 -4.5442 9.1380 1.2786 -1143.6930 3.6972 -443.5280 -334.3495 -19.9120 -91.9532 -341.2007 0.3454 -142.7301 6.8692 -9017.1789 -675.3841 -4520.8707 -52.4467 -1778.0743 37.8515 124.6029 -1996.5196 118.4146 -1512.5742 -2211.7035 -880.6379 68.5675 -664.9318 6.7671 0 -619.0720405 5.904E-9 1.187E-6 -15.7402486,6.510588,9.2296605,-3.3784777,6.7938731,0.950627 C01 [X(C11H18B1N3)] -2.0927152 -0.3607814 -0.0831761 -0.000001266 0.000001338 0.000000939 -0.000000880 0.000001826 0.000001116 -0.000000536 0.000000304 0.000000411 -0.000002019 0.000001012 0.000000479 -0.000000607 0.000000475 -0.000000526 -0.000000347 -0.000000226 -0.000000181 -0.000001815 0.000001993 0.000000974 -0.000001315 0.000002648 0.000001478 -0.000001997 0.000001385 0.000000736 -0.000002753 0.000002157 0.000001217 0.000000414 -0.000001192 -0.000000807 0.000000023 0.000000590 0.000000465 -0.000000269 -0.000001816 -0.000000949 0.000000299 -0.000001533 -0.000001080 -0.000000390 -0.000000061 -0.000000066 -0.000000176 0.000001263 0.000000768 -0.000000404 -0.000000815 -0.000000585 -0.000000043 -0.000002264 -0.000001399 -0.000001236 -0.000001680 -0.000001132 -0.000000330 0.000000625 0.000000409 -0.000001430 0.000000262 0.000000128 -0.000000982 -0.000001273 -0.000000788 0.000000507 -0.000001074 -0.000000624 -0.000000080 -0.000000088 -0.000000069 0.000001460 0.000000583 0.000000358 0.000001898 0.000000875 0.000000567 0.000001727 0.000000848 0.000000775 0.000001569 -0.000001193 -0.000000537 0.000001981 -0.000001071 -0.000000655 0.000001984 -0.000002037 -0.000000986 0.000002068 -0.000000433 -0.000000124 0.000001992 -0.000001010 -0.000000266 0.000002952 -0.000000417 -0.000000045 184.9488 AuxInfo=1/0/N:7,17,31,13,15,28,25,1,11,12,3,24,6,5,4/E:(2,3)(4,5,6,7)(9,10)/CRV:8.3,11.3,13.2,14.2/rA:33nC3HC3NN2N2CHHHCCCHCHCHHHHHHBCHHCHHCHH/rB:s1;s1;s1;s4;s3s5;s4;s7;s7;s7;;;s11;s11;s12;s12;s13s15;s13;s13;s15;s15;s17;s17;s3s11s12;s12;s25;s25;s11;s28;s28;s25s28;s31;s31;/rC:2.0722,-.0148,-.309;1.1097,-.2521,.1143;3.3257,.1228,.2619;2.2426,.2162,-1.6171;3.5386,.4889,-1.8788;4.1845,.4346,-.7682;1.2647,.2047,-2.6884;.4959,.9548,-2.502;1.7898,.4416,-3.6113;.8093,-.7824,-2.7696;5.225,.1605,2.2517;2.7625,-.3731,2.9048;5.6704,-1.185,2.879;5.925,.3997,1.4458;3.2286,-1.716,3.5234;1.7263,-.5108,2.5729;4.711,-1.7734,3.9264;6.667,-1.0717,3.3233;5.7845,-1.9097,2.0628;2.6056,-1.9569,4.3937;3.0372,-2.5064,2.7859;4.9847,-2.8184,4.1069;4.852,-1.2671,4.8824;3.7551,-.0249,1.7349;2.7737,.8269,3.887;2.2867,1.6728,3.3845;2.1513,.5941,4.76;5.2144,1.3574,3.2369;5.0312,2.2678,2.6518;6.2108,1.4784,3.6793;4.1665,1.276,4.359;4.5205,.6091,5.1465;4.0762,2.261,4.8292; Gaussian 16 GINC-IRENE3259 ZOUBRITL MeQHBbicyclo 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 0 184.9488 AuxInfo=1/0/N:7,17,31,13,15,28,25,1,11,12,3,24,6,5,4/E:(2,3)(4,5,6,7)(9,10)/CRV:8.3,11.3,13.2,14.2/rA:33nC3HC3NN2N2CHHHCCCHCHCHHHHHHBCHHCHHCHH/rB:s1;s1;s1;s4;s3s5;s4;s7;s7;s7;;;s11;s11;s12;s12;s13s15;s13;s13;s15;s15;s17;s17;s3s11s12;s12;s25;s25;s11;s28;s28;s25s28;s31;s31;/rC:2.0722,-.0148,-.309;1.1097,-.2521,.1143;3.3257,.1228,.2619;2.2426,.2162,-1.6171;3.5386,.4889,-1.8788;4.1845,.4346,-.7682;1.2647,.2047,-2.6884;.4959,.9548,-2.502;1.7898,.4416,-3.6113;.8093,-.7824,-2.7696;5.225,.1605,2.2517;2.7625,-.3731,2.9048;5.6704,-1.185,2.879;5.925,.3997,1.4458;3.2286,-1.716,3.5234;1.7263,-.5108,2.5729;4.711,-1.7734,3.9264;6.667,-1.0717,3.3233;5.7845,-1.9097,2.0628;2.6056,-1.9569,4.3937;3.0372,-2.5064,2.7859;4.9847,-2.8184,4.1069;4.852,-1.2671,4.8824;3.7551,-.0249,1.7349;2.7737,.8269,3.887;2.2867,1.6728,3.3845;2.1513,.5941,4.76;5.2144,1.3574,3.2369;5.0312,2.2678,2.6518;6.2108,1.4784,3.6793;4.1665,1.2759,4.359;4.5205,.6091,5.1465;4.0762,2.261,4.8292; MeQHBbicyclo 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 1 1 1 3 3 4 4 5 7 7 7 11 11 11 11 12 12 12 12 13 13 13 15 15 15 17 17 25 25 25 28 28 28 31 31 2 3 4 6 24 5 7 6 8 9 10 13 14 24 28 15 16 24 25 17 18 19 17 20 21 22 23 26 27 31 29 30 31 32 33 1.0779 1.3842 1.3392 1.377 1.5414 1.3499 1.4506 1.2859 1.0902 1.0879 1.0902 1.5499 1.094 1.569 1.5503 1.5502 1.0967 1.5733 1.5507 1.5374 1.097 1.0975 1.5373 1.0971 1.0979 1.0952 1.091 1.0979 1.0971 1.5376 1.0975 1.097 1.5374 1.0909 1.0952 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 3 1 1 6 1 1 5 4 3 4 4 4 8 8 9 13 13 13 14 14 24 15 15 15 16 16 24 11 11 11 17 17 18 12 12 12 17 17 20 13 13 13 15 15 22 3 3 11 12 12 12 26 26 27 11 11 11 29 29 30 25 25 28 28 32 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 24 24 24 25 25 25 25 25 25 28 28 28 28 28 28 31 31 31 31 31 3 4 4 6 24 24 5 7 7 6 5 8 9 10 9 10 10 14 24 28 24 28 28 16 24 25 24 25 25 17 18 19 18 19 19 17 20 21 20 21 21 15 22 23 22 23 23 11 12 12 26 27 31 27 31 31 29 30 31 30 31 31 28 32 32 33 33 131.9546 122.3531 105.6923 106.189 129.5612 124.2498 110.2644 129.3641 120.3715 107.8356 110.0186 110.1028 107.4246 110.1076 109.6105 109.9462 109.6095 107.7023 107.458 114.5195 112.4975 107.6782 107.1053 107.2248 107.3839 114.5461 113.502 107.1965 107.1654 115.3771 109.5993 107.5872 109.3008 108.5853 105.9612 115.2672 109.6342 107.646 109.3572 108.5052 106.0126 114.1367 108.7563 109.8017 108.6474 109.6935 105.4299 124.3626 123.7823 111.8542 107.6454 109.6133 115.2759 106.0195 108.5006 109.3676 107.6247 109.5877 115.3109 105.966 108.6193 109.3087 114.1327 109.6925 109.7572 108.7753 105.4619 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A68 A69 25 25 31 31 33 33 28 28 -1 -2 222.908 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 121.4931 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 2 2 4 4 2 2 3 3 1 24 1 1 6 6 1 7 1 1 1 5 5 5 4 14 14 14 24 24 24 28 28 28 13 13 14 14 28 28 13 13 13 14 14 14 24 24 24 16 16 16 24 24 24 25 25 25 15 15 16 16 25 25 15 15 15 16 16 16 24 24 24 11 11 11 18 18 18 19 19 19 12 12 12 20 20 20 21 21 21 12 12 26 26 27 27 11 11 11 29 29 29 30 30 30 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 3 3 3 3 4 4 4 4 6 6 24 24 24 24 5 5 7 7 7 7 7 7 6 13 13 13 13 13 13 13 13 13 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 15 15 15 15 15 15 15 15 15 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 6 24 6 24 5 7 5 7 5 5 11 12 11 12 6 6 8 9 10 8 9 10 3 17 18 19 17 18 19 17 18 19 3 12 3 12 3 12 29 30 31 29 30 31 29 30 31 17 20 21 17 20 21 17 20 21 3 11 3 11 3 11 26 27 31 26 27 31 26 27 31 15 22 23 15 22 23 15 22 23 13 22 23 13 22 23 13 22 23 28 32 28 32 28 32 25 32 33 25 32 33 25 32 33 -179.9863 -0.0228 -0.0031 179.9604 179.9815 -0.0154 -0.0037 179.9994 0.0093 -179.9568 -179.9635 -0.3406 -0.0058 179.6171 0.0096 -179.9932 60.6218 179.9268 -60.7667 -119.3748 -0.0699 119.2366 -0.0115 -173.144 62.9918 -51.7844 -51.7152 -175.5794 69.6444 67.1235 -56.7407 -171.5169 -118.9088 61.4288 -0.5324 179.8052 117.5896 -62.0727 171.7275 56.9313 -66.8848 51.9815 -62.8147 173.3692 -69.2353 175.9684 52.1523 174.1949 -61.9195 52.9671 51.8816 175.7672 -69.3462 -66.9973 56.8883 171.7749 118.7841 -61.5513 0.4571 -179.8783 -117.6906 61.9741 -171.6048 -56.7211 67.1681 -52.7812 62.1025 -174.0083 69.3933 -175.723 -51.8338 44.2192 165.6982 -79.4101 168.24 -70.281 44.6107 -76.5997 44.8793 159.7709 -44.3352 -165.8744 79.3524 -168.3664 70.0944 -44.6788 76.4258 -45.1133 -159.8866 44.2747 -79.3508 -76.4879 159.8867 168.293 44.6676 -44.426 79.1646 -165.919 76.4225 -159.987 -45.0706 -168.3887 -44.7982 70.1182 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00021 0.00082 0.00143 0.00263 0.00564 0.00606 0.00721 0.00869 0.00957 0.01710 0.01770 0.01994 0.02170 0.02925 0.02945 0.03406 0.03434 0.03722 0.03838 0.03875 0.03995 0.04260 0.04387 0.04672 0.04714 0.04817 0.05194 0.05457 0.06003 0.06015 0.06064 0.06376 0.06537 0.06624 0.07266 0.07378 0.07598 0.07886 0.08266 0.08576 0.09188 0.09298 0.09404 0.10054 0.10296 0.10934 0.12595 0.13409 0.13869 0.13908 0.14524 0.16591 0.17989 0.19155 0.19272 0.19343 0.21228 0.21690 0.22693 0.22948 0.24316 0.24749 0.26183 0.26258 0.27001 0.27326 0.27395 0.28254 0.29842 0.32299 0.32385 0.32409 0.32487 0.32586 0.33024 0.33085 0.33092 0.33176 0.33241 0.33369 0.33791 0.34125 0.34251 0.34484 0.35031 0.35518 0.35766 0.37682 0.38188 0.42810 0.43755 0.54684 0.59158 Angle between quadratic step and forces= 79.83 degrees. 1 2 0.00013367 0.00000003 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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 2.03692 2.61572 2.53077 2.60208 2.91289 2.55104 2.74121 2.43002 2.06014 2.05591 2.06010 2.92883 2.06737 2.96506 2.92962 2.92945 2.07253 2.97306 2.93048 2.90536 2.07302 2.07395 2.90504 2.07324 2.07466 2.06971 2.06160 2.07464 2.07323 2.90555 2.07404 2.07299 2.90533 2.06157 2.06968 2.30304 2.13546 1.84468 1.85335 2.26127 2.16857 1.92448 2.25783 2.10088 1.88209 1.92019 1.92166 1.87491 1.92174 1.91306 1.91892 1.91305 1.87976 1.87550 1.99874 1.96345 1.87934 1.86934 1.87142 1.87420 1.99921 1.98098 1.87093 1.87039 2.01371 1.91287 1.87775 1.90766 1.89517 1.84937 2.01179 1.91348 1.87878 1.90864 1.89377 1.85027 1.99206 1.89815 1.91640 1.89625 1.91451 1.84010 2.17054 2.16041 1.95222 1.87877 1.91311 2.01194 1.85039 1.89369 1.90882 1.87841 1.91267 2.01256 1.84946 1.89576 1.90780 1.99199 1.91450 1.91562 1.89849 1.84066 3.89048 2.12045 -3.14135 -0.00040 -0.00005 3.14090 3.14127 -0.00027 -0.00006 3.14158 0.00016 -3.14084 -3.14096 -0.00594 -0.00010 3.13491 0.00017 -3.14147 1.05805 3.14031 -1.06058 -2.08348 -0.00122 2.08107 -0.00020 -3.02193 1.09941 -0.90381 -0.90260 -3.06444 1.21552 1.17153 -0.99031 -2.99354 -2.07535 1.07214 -0.00929 3.13819 2.05233 -1.08337 2.99721 0.99364 -1.16736 0.90725 -1.09632 3.02586 -1.20838 3.07123 0.91023 3.04028 -1.08070 0.92445 0.90550 3.06772 -1.21032 -1.16932 0.99289 2.99804 2.07317 -1.07427 0.00798 -3.13947 -2.05409 1.08165 -2.99507 -0.98997 1.17230 -0.92121 1.08389 -3.03702 1.21114 -3.06694 -0.90467 0.77177 2.89198 -1.38597 2.93634 -1.22663 0.77860 -1.33692 0.78329 2.78853 -0.77380 -2.89505 1.38496 -2.93855 1.22338 -0.77979 1.33388 -0.78738 -2.79055 0.77274 -1.38493 -1.33497 2.79055 2.93727 0.77960 -0.77538 1.38168 -2.89583 1.33382 -2.79230 -0.78663 -2.93894 -0.78188 1.22379 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00002 0.00001 -0.00005 0.00049 0.00050 0.00049 0.00057 0.00057 0.00057 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00006 0.00003 0.00005 0.00002 0.00006 0.00003 -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 -0.00001 -0.00001 -0.00001 -0.00005 -0.00002 -0.00004 -0.00001 -0.00005 -0.00002 -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 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00007 -0.00001 0.00006 0.00000 -0.00002 -0.00005 -0.00001 -0.00002 0.00002 0.00001 -0.00005 0.00049 0.00050 0.00049 0.00057 0.00057 0.00057 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00006 0.00003 0.00005 0.00002 0.00006 0.00003 -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 -0.00001 -0.00001 -0.00001 -0.00005 -0.00002 -0.00004 -0.00001 -0.00005 -0.00002 -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 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 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 2.03692 2.61572 2.53077 2.60208 2.91289 2.55104 2.74121 2.43002 2.06014 2.05591 2.06010 2.92884 2.06737 2.96506 2.92962 2.92946 2.07253 2.97306 2.93047 2.90536 2.07302 2.07395 2.90505 2.07324 2.07466 2.06971 2.06160 2.07464 2.07323 2.90555 2.07404 2.07299 2.90533 2.06157 2.06968 2.30304 2.13546 1.84468 1.85335 2.26127 2.16857 1.92448 2.25783 2.10088 1.88209 1.92019 1.92167 1.87491 1.92173 1.91306 1.91892 1.91305 1.87976 1.87548 1.99874 1.96345 1.87934 1.86936 1.87142 1.87419 1.99921 1.98098 1.87093 1.87040 2.01371 1.91287 1.87775 1.90766 1.89517 1.84937 2.01179 1.91348 1.87878 1.90864 1.89377 1.85027 1.99206 1.89815 1.91640 1.89625 1.91451 1.84010 2.17054 2.16041 1.95222 1.87877 1.91311 2.01194 1.85039 1.89369 1.90882 1.87840 1.91267 2.01256 1.84946 1.89576 1.90780 1.99199 1.91449 1.91563 1.89849 1.84066 3.89048 2.12045 -3.14136 -0.00038 -0.00005 3.14093 3.14128 -0.00020 -0.00007 -3.14154 0.00016 -3.14086 -3.14100 -0.00595 -0.00012 3.13493 0.00017 -3.14153 1.05855 3.14082 -1.06009 -2.08292 -0.00065 2.08164 -0.00021 -3.02194 1.09941 -0.90382 -0.90262 -3.06446 1.21551 1.17152 -0.99032 -2.99354 -2.07529 1.07217 -0.00924 3.13821 2.05239 -1.08334 2.99720 0.99363 -1.16737 0.90724 -1.09633 3.02585 -1.20840 3.07121 0.91021 3.04026 -1.08071 0.92444 0.90550 3.06771 -1.21033 -1.16934 0.99287 2.99802 2.07312 -1.07429 0.00793 -3.13948 -2.05414 1.08163 -2.99508 -0.98998 1.17229 -0.92122 1.08388 -3.03703 1.21114 -3.06695 -0.90468 0.77178 2.89199 -1.38596 2.93635 -1.22663 0.77861 -1.33691 0.78329 2.78853 -0.77379 -2.89504 1.38497 -2.93854 1.22339 -0.77978 1.33389 -0.78737 -2.79054 0.77275 -1.38492 -1.33496 2.79056 2.93728 0.77960 -0.77537 1.38169 -2.89583 1.33383 -2.79230 -0.78663 -2.93893 -0.78187 1.22380 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.001119 0.000134 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.097250e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 3 3 4 4 5 7 7 7 11 11 11 11 12 12 12 12 13 13 13 15 15 15 17 17 25 25 25 28 28 28 31 31 2 3 4 6 24 5 7 6 8 9 10 13 14 24 28 15 16 24 25 17 18 19 17 20 21 22 23 26 27 31 29 30 31 32 33 1.0779 1.3842 1.3392 1.377 1.5414 1.3499 1.4506 1.2859 1.0902 1.0879 1.0902 1.5499 1.094 1.569 1.5503 1.5502 1.0967 1.5733 1.5507 1.5374 1.097 1.0975 1.5373 1.0971 1.0979 1.0952 1.091 1.0979 1.0971 1.5376 1.0975 1.097 1.5374 1.0909 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 3 1 1 6 1 1 5 4 3 4 4 4 8 8 9 13 13 13 14 14 24 15 15 15 16 16 24 11 11 11 17 17 18 12 12 12 17 17 20 13 13 13 15 15 22 3 3 11 12 12 12 26 26 27 11 11 11 29 29 30 25 25 28 28 32 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 24 24 24 25 25 25 25 25 25 28 28 28 28 28 28 31 31 31 31 31 3 4 4 6 24 24 5 7 7 6 5 8 9 10 9 10 10 14 24 28 24 28 28 16 24 25 24 25 25 17 18 19 18 19 19 17 20 21 20 21 21 15 22 23 22 23 23 11 12 12 26 27 31 27 31 31 29 30 31 30 31 31 28 32 32 33 33 131.9546 122.3531 105.6923 106.189 129.5612 124.2498 110.2644 129.3641 120.3715 107.8356 110.0186 110.1028 107.4246 110.1076 109.6105 109.9462 109.6095 107.7023 107.458 114.5195 112.4975 107.6782 107.1053 107.2248 107.3839 114.5461 113.502 107.1965 107.1654 115.3771 109.5993 107.5872 109.3008 108.5853 105.9612 115.2672 109.6342 107.646 109.3572 108.5052 106.0126 114.1367 108.7563 109.8017 108.6474 109.6935 105.4299 124.3626 123.7823 111.8542 107.6454 109.6133 115.2759 106.0195 108.5006 109.3676 107.6247 109.5877 115.3109 105.966 108.6193 109.3087 114.1327 109.6925 109.7572 108.7753 105.4619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A68 25 31 33 28 -1 222.908 -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 2 2 4 4 2 2 3 3 1 24 1 1 6 6 1 7 1 1 1 5 5 5 4 14 14 14 24 24 24 28 28 28 13 13 14 14 28 28 13 13 13 14 14 14 24 24 24 16 16 16 24 24 24 25 25 25 15 15 16 16 25 25 15 15 15 16 16 16 24 24 24 11 11 11 18 18 18 19 19 19 12 12 12 20 20 20 21 21 21 12 12 26 26 27 27 11 11 11 29 29 29 30 30 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 25 25 25 25 25 25 28 28 28 28 28 28 28 28 3 3 3 3 4 4 4 4 6 6 24 24 24 24 5 5 7 7 7 7 7 7 6 13 13 13 13 13 13 13 13 13 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 15 15 15 15 15 15 15 15 15 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 31 31 31 31 31 31 31 31 31 31 31 31 31 31 6 24 6 24 5 7 5 7 5 5 11 12 11 12 6 6 8 9 10 8 9 10 3 17 18 19 17 18 19 17 18 19 3 12 3 12 3 12 29 30 31 29 30 31 29 30 31 17 20 21 17 20 21 17 20 21 3 11 3 11 3 11 26 27 31 26 27 31 26 27 31 15 22 23 15 22 23 15 22 23 13 22 23 13 22 23 13 22 23 28 32 28 32 28 32 25 32 33 25 32 33 25 32 -179.9863 -0.0228 -0.0031 179.9604 179.9815 -0.0154 -0.0037 -180.0006 0.0093 -179.9568 -179.9635 -0.3406 -0.0058 179.6171 0.0096 -179.9932 60.6218 179.9268 -60.7667 -119.3748 -0.0699 119.2366 -0.0115 -173.144 62.9918 -51.7844 -51.7152 -175.5794 69.6444 67.1235 -56.7407 -171.5169 -118.9088 61.4288 -0.5324 179.8052 117.5896 -62.0727 171.7275 56.9313 -66.8848 51.9815 -62.8147 173.3692 -69.2353 175.9684 52.1523 174.1949 -61.9195 52.9671 51.8816 175.7672 -69.3462 -66.9973 56.8883 171.7749 118.7841 -61.5513 0.4571 -179.8783 -117.6906 61.9741 -171.6048 -56.7211 67.1681 -52.7812 62.1025 -174.0083 69.3933 -175.723 -51.8338 44.2192 165.6982 -79.4101 168.24 -70.281 44.6107 -76.5997 44.8793 159.7709 -44.3352 -165.8744 79.3524 -168.3664 70.0944 -44.6788 76.4258 -45.1133 -159.8866 44.2747 -79.3508 -76.4879 159.8867 168.293 44.6676 -44.426 79.1646 -165.919 76.4225 -159.987 -45.0706 -168.3887 -44.7982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.077893 0.000000 1.384180 2.252273 0.000000 1.339226 2.121406 2.170771 0.000000 2.206406 3.228116 2.182172 1.349950 0.000000 2.207888 3.271829 1.376961 2.130567 1.285913 0.000000 2.522298 2.843908 3.599802 1.450588 2.430378 3.502201 0.000000 2.869508 2.945847 4.042145 2.092789 3.140630 4.108875 1.090180 0.000000 3.345704 3.850196 4.178825 2.057422 2.462175 3.717298 1.087942 1.779957 0.000000 2.870387 2.947635 4.042474 2.092834 3.139869 4.108402 1.090160 1.785442 1.779930 0.000000 4.065426 4.655553 2.751021 4.885175 4.473542 3.205847 6.331693 6.752237 6.801087 6.752848 0.000000 3.306588 3.245569 2.747382 4.589694 4.922217 4.020657 5.819095 6.011213 6.638573 6.015172 2.602861 0.000000 4.947707 5.414272 3.749304 5.824742 5.475650 4.258250 7.234472 7.765912 7.734959 7.463216 1.549872 3.019229 0.000000 4.253833 5.038348 2.869657 4.793195 4.093357 2.816406 6.232809 6.735603 6.532702 6.733318 1.094005 3.567559 2.151766 0.000000 4.349542 4.272583 3.745369 5.579414 5.843029 4.894543 6.792103 7.134841 7.591449 6.806384 3.020560 1.550200 2.580683 4.007923 0.000000 2.944610 2.547926 2.880938 4.283783 4.909255 4.254323 5.329763 5.423659 6.257460 5.427466 3.576882 1.096734 4.013013 4.441650 2.147755 0.000000 5.290945 5.460391 4.352330 6.385992 6.339709 5.214504 7.716550 8.156822 8.381934 7.812922 2.609273 2.607828 1.537449 3.514173 1.537283 3.512033 0.000000 5.951710 6.469428 4.686531 6.755813 6.267680 5.017147 8.182582 8.724872 8.611997 8.456954 2.178563 3.988529 1.096996 2.498145 3.504004 5.028751 2.163808 0.000000 4.795521 5.328971 3.663322 5.532210 5.131583 4.008737 6.890055 7.550602 7.326802 7.026747 2.152790 3.493171 1.097489 2.394599 2.950139 4.322690 2.154946 1.752146 0.000000 5.115836 4.843333 4.681391 6.401854 6.796804 5.904038 7.525117 7.776857 8.396411 7.477965 3.991560 2.179383 3.504814 5.026194 1.097109 2.485928 2.164471 4.292414 3.942170 0.000000 4.088663 3.991780 3.655931 5.237288 5.566112 4.753613 6.360751 6.811663 7.153375 6.228866 3.490530 2.154122 2.947716 4.310554 1.097862 2.397085 2.154037 3.939931 2.902830 1.753127 0.000000 5.986874 6.127186 5.117286 7.034991 6.989802 5.915104 8.315856 8.835338 8.966950 8.298521 3.517535 3.515977 2.155501 4.280430 2.153949 4.277265 1.095242 2.548590 2.375646 2.546456 2.373878 0.000000 6.020447 6.145721 5.060662 7.159044 7.107869 5.938885 8.505992 8.856708 9.189142 8.667857 3.016217 3.012589 2.165720 3.967375 2.164197 3.959227 1.090954 2.400744 3.038543 2.400176 3.037248 1.739408 0.000000 2.647600 3.110675 1.541433 3.685325 3.656448 2.580915 5.081409 5.434492 5.715125 5.435316 1.569040 1.573275 2.514579 2.229882 2.517075 2.248152 2.961972 3.478217 2.788964 3.481844 2.788827 3.865437 3.557070 0.000000 4.336677 4.262240 3.733868 5.563283 5.826102 4.880083 6.774999 6.784119 7.572444 7.124603 3.021042 1.550741 3.668023 4.009051 2.608687 2.147854 3.242791 4.368085 4.458824 2.834486 3.520276 4.268995 3.113585 2.513977 0.000000 4.066395 3.972994 3.637677 5.209574 5.538148 4.730758 6.330891 6.194619 7.120719 6.788543 3.493389 2.154579 4.457804 4.314719 3.519967 2.395936 4.248146 5.169484 5.178389 3.780811 4.287969 5.288793 4.179362 2.785596 1.097852 0.000000 5.105989 4.835646 4.672664 6.388897 6.782953 5.892371 7.511079 7.456980 8.380506 7.771166 3.990809 2.179591 4.368902 5.026160 2.833042 2.486904 3.584925 5.023018 5.171415 2.616864 3.780828 4.483220 3.282135 3.479397 1.097107 1.753198 0.000000 4.932474 5.402733 3.733931 5.804727 5.452769 4.237101 7.213728 7.440497 7.711340 7.749969 1.550291 3.019376 2.607644 2.151815 3.670325 4.012160 3.245077 2.831695 3.518223 4.373630 4.457864 4.271656 3.118823 2.509224 2.580841 2.948324 3.504938 0.000000 4.767832 5.307281 3.636189 5.496281 5.091054 3.971668 6.852822 6.989651 7.284850 7.518031 2.153682 3.490772 3.518740 2.396451 4.458655 4.318441 4.249441 3.778749 4.285549 5.173565 5.175591 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3.517810 3.516700 4.268410 4.281309 4.270796 4.277265 4.182574 4.481880 5.288275 4.488049 5.289815 5.210274 3.612750 3.860383 2.154201 2.373863 2.547211 2.155723 2.377581 2.547820 1.095226 1.739749 0.000000 1.2386797 0.3448951 0.3352322 1 -619.072040467 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.21D-14 1.00D-09 XBig12= 7.27D+01 3.23D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 2.21D-14 1.00D-09 XBig12= 8.64D+00 4.54D-01. 99 vectors produced by pass 2 Test12= 2.21D-14 1.00D-09 XBig12= 1.78D-01 7.09D-02. 99 vectors produced by pass 3 Test12= 2.21D-14 1.00D-09 XBig12= 2.17D-03 7.45D-03. 99 vectors produced by pass 4 Test12= 2.21D-14 1.00D-09 XBig12= 1.95D-05 5.94D-04. 99 vectors produced by pass 5 Test12= 2.21D-14 1.00D-09 XBig12= 1.22D-07 3.47D-05. 98 vectors produced by pass 6 Test12= 2.21D-14 1.00D-09 XBig12= 7.31D-10 2.53D-06. 34 vectors produced by pass 7 Test12= 2.21D-14 1.00D-09 XBig12= 4.30D-12 2.01D-07. 3 vectors produced by pass 8 Test12= 2.21D-14 1.00D-09 XBig12= 2.43D-14 1.86D-08. 3 vectors produced by pass 9 Test12= 2.21D-14 1.00D-09 XBig12= 1.55D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 732 with 102 vectors. Isotropic polarizability for W= 0.000000 176.19 Bohr**3. 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0.57653 0.64297 0.59721 0.61764 0.27825 0.52104 0.31120 -0.28984 -0.09267 -0.07103 -0.08505 0.01264 0.01477 0.00755 0.00808 0.00836 1.09596 0.89538 0.20664 0.22840 0.29662 0.93561 0.50337 0.53098 0.65393 0.80941 0.13472 0.40568 0.30281 -0.28793 0.04197 0.02436 0.08043 0.01705 0.01333 0.00880 0.01019 0.00999 1.09582 0.89545 0.30924 0.21161 0.22618 0.91554 0.67803 0.49926 0.53007 0.80095 0.40201 0.40683 0.16948 -0.05172 -0.03017 -0.03816 0.02004 0.00817 0.01865 0.00886 0.00593 0.00664 1.10433 0.88494 0.20828 0.23095 0.20067 0.73900 0.50555 0.54716 0.49101 0.48895 0.24586 0.33779 0.22916 0.07679 0.00027 0.01685 -0.00873 0.01082 0.01935 0.00604 0.00729 0.01491 0.27114 0.47703 0.03686 -0.00336 0.00879 0.00917 0.00394 0.26967 0.46677 0.02875 0.00187 0.00605 0.00547 0.01049 0.27115 0.47705 0.03685 -0.00336 0.00586 0.01201 0.00404 1.10430 0.88493 0.23179 0.19605 0.21007 0.71927 0.54302 0.49118 0.50254 0.50744 0.33877 0.21624 0.36027 -0.68633 0.00802 -0.03584 0.05770 0.00717 0.01351 0.01316 0.01422 0.00751 1.10432 0.88493 0.21860 0.19798 0.21976 0.71966 0.51288 0.49485 0.52402 0.50784 0.35699 0.22583 0.33808 -0.63593 0.02067 -0.06616 -0.09344 0.00912 0.00914 0.01238 0.01701 0.00805 1.10438 0.88495 0.21188 0.20881 0.21089 0.73375 0.50504 0.50584 0.50736 0.49247 0.31881 0.25756 0.29509 0.40412 0.03947 0.03025 0.01174 0.00780 0.01200 0.01724 0.01472 0.00738 0.27409 0.47096 0.04061 -0.01818 0.00857 0.00445 0.00972 1.10438 0.88495 0.20945 0.20814 0.21383 0.73435 0.50799 0.50200 0.50762 0.48840 0.24933 0.27401 0.34585 0.41984 -0.01541 0.03090 0.07649 0.00709 0.01327 0.01537 0.01362 0.00985 0.27516 0.48248 0.07828 -0.05254 0.01195 0.00434 0.00622 1.10433 0.88494 0.20599 0.21729 0.21349 0.73196 0.50619 0.51125 0.50953 0.47659 0.21122 0.36589 0.30037 -0.06445 -0.06800 0.08828 -0.07414 0.01270 0.01149 0.00983 0.01519 0.00870 0.27332 0.48329 0.05514 -0.00914 0.01112 0.00454 0.00585 0.27378 0.48233 0.04449 0.00571 0.00457 0.00782 0.00888 0.27340 0.48349 0.05577 -0.00658 0.00699 0.00482 0.00967 0.27392 0.48341 0.04916 -0.00703 0.00464 0.00848 0.00813 0.27387 0.48364 0.04631 -0.02758 0.00502 0.01183 0.00485 0.27627 0.48251 0.07355 0.00880 0.00456 0.00714 0.01067 1.13270 0.85337 0.21708 0.04206 0.21084 0.65757 0.43689 0.11758 0.41675 0.30881 0.02516 0.01861 0.04489 -0.29412 -0.11034 0.03391 -0.11049 0.02940 0.03636 0.01942 0.01557 0.01271 1.10438 0.88495 0.21036 0.21038 0.21057 0.73437 0.50692 0.50661 0.50400 0.48927 0.27272 0.27706 0.32013 0.41317 -0.01726 0.04237 0.06488 0.00856 0.01551 0.01269 0.01079 0.01161 0.27392 0.48323 0.04922 -0.00696 0.00590 0.00916 0.00620 0.27337 0.48342 0.05582 -0.00675 0.00701 0.00488 0.00959 1.10438 0.88495 0.21315 0.21070 0.20765 0.73378 0.50818 0.50543 0.50459 0.49360 0.31718 0.29089 0.26431 0.40146 0.04395 0.02493 0.00824 0.00772 0.01475 0.01644 0.01453 0.00571 0.27375 0.48214 0.04431 0.00630 0.00475 0.00978 0.00674 0.27331 0.48315 0.05498 -0.00903 0.01119 0.00460 0.00572 1.10433 0.88494 0.20667 0.21826 0.21183 0.73205 0.50723 0.51264 0.50712 0.47607 0.21262 0.36624 0.29788 -0.06753 -0.07139 0.07217 -0.04957 0.00724 0.01388 0.01476 0.01400 0.00800 0.27626 0.48254 0.07397 0.00872 0.00532 0.00848 0.00857 0.27386 0.48364 0.04629 -0.02799 0.00458 0.01107 0.00604 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 C H C N N N C H H H C C C H C H C H H H H H H B C H H C H H C H H -0.204578 0.278850 -1.170871 0.292863 0.082310 -0.088707 -0.357246 0.196436 0.210933 0.196406 0.295019 0.413408 -0.781550 0.209761 -0.801312 0.194103 -0.178629 0.175869 0.172420 0.172432 0.179280 0.202063 0.136522 0.885275 -0.794032 0.179337 0.172647 -0.776537 0.172235 0.176087 -0.179431 0.136137 0.202499 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 11 12 13 15 17 24 25 28 31 C C N N N C C C C C C B C C C 0.074272 -1.170871 0.292863 0.082310 -0.088707 0.246529 0.504780 0.607511 -0.433261 -0.449601 0.159956 0.885275 -0.442047 -0.428215 0.159206 0.00000 176.282 2.660 148.082 17.516 -5.606 204.192 173.745 4.057 147.083 6.555 -4.252 181.411 -10.6498 -0.0003 -0.0003 0.0005 7.5032 12.7159 18.9554 51.0080 56.4252 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.5677 50.9666 56.0179 89.5909 93.8133 129.9994 215.6679 218.8760 251.3681 268.9036 316.2363 338.3334 348.9972 370.1194 443.7942 486.2344 566.3126 591.7618 637.0605 693.7099 705.0050 734.8333 748.5205 781.1393 787.8157 835.0074 851.4799 868.7948 890.1868 893.6172 914.7840 945.7164 948.2744 1015.5232 1021.2921 1034.6797 1077.0950 1085.9120 1089.8657 1095.9856 1101.9064 1119.8435 1140.7553 1154.2006 1158.9991 1163.4914 1182.7042 1183.1224 1261.4854 1265.6104 1285.4705 1290.3860 1293.9299 1312.2980 1332.3151 1350.3426 1355.4325 1361.4663 1385.4229 1387.1165 1392.7351 1394.6308 1399.1366 1425.1839 1454.9779 1483.1092 1484.0584 1489.3328 1492.9921 1494.5609 1499.9916 1500.8498 1533.0804 1535.1460 1574.0790 3009.2979 3013.9673 3015.9218 3017.7212 3036.3395 3049.1734 3050.5827 3054.5470 3055.1203 3056.1995 3058.3372 3072.9897 3075.3275 3102.5400 3130.2380 3157.7148 3186.1295 3288.1821 3.6033 4.0836 1.0867 2.3443 3.6438 3.9944 1.7123 4.5252 2.6962 4.9985 4.6222 2.7996 2.6219 1.8202 3.6288 2.1293 3.5633 4.5422 3.7969 4.8133 3.0049 1.8164 5.5682 3.9983 2.5070 2.9132 1.3652 1.4600 2.6758 2.1223 1.5614 2.3580 3.2631 1.6544 2.0184 3.0158 3.5824 1.9711 2.2975 2.2622 1.4440 1.7330 1.7252 1.3232 1.0860 1.3870 1.7301 1.7215 1.5884 1.4476 3.2297 1.4070 1.3351 4.8385 1.1935 1.6974 1.3199 1.6199 1.5520 1.3253 1.4491 1.8842 1.4393 2.9711 1.3868 1.0810 1.0731 1.0390 1.1144 1.3534 1.0831 1.1017 2.5861 1.0922 5.0648 1.0636 1.0608 1.0608 1.0605 1.0809 1.0954 1.1015 1.0963 1.1027 1.0824 1.0730 1.0842 1.0331 1.0981 1.0898 1.1068 1.1046 1.1008 0.0007 0.0062 0.0020 0.0111 0.0189 0.0398 0.0469 0.1277 0.1004 0.2130 0.2723 0.1888 0.1882 0.1469 0.4211 0.2966 0.6733 0.9371 0.9079 1.3647 0.8800 0.5779 1.8381 1.4374 0.9168 1.1967 0.5832 0.6493 1.2493 0.9985 0.7698 1.2425 1.7288 1.0053 1.2404 1.9023 2.4487 1.3695 1.6079 1.6010 1.0330 1.2805 1.3227 1.0385 0.8595 1.1063 1.4258 1.4197 1.4892 1.3662 3.1444 1.3803 1.3170 4.9094 1.2482 1.8236 1.4287 1.7691 1.7551 1.5024 1.6561 2.1593 1.6600 3.5556 1.7297 1.4010 1.3925 1.3578 1.4636 1.7811 1.4358 1.4622 3.5812 1.5166 7.3937 5.6752 5.6774 5.6848 5.6900 5.8715 6.0003 6.0397 6.0264 6.0638 5.9568 5.9132 6.0322 5.7568 6.2278 6.2913 6.5024 6.6065 7.0127 0.4939 11.5549 0.8477 0.7091 4.2604 0.1424 0.1128 0.3093 2.3877 1.6182 0.0044 1.2320 1.9957 0.2245 4.7748 1.6336 3.3682 0.4269 0.2666 13.5977 5.0636 0.7436 7.3176 0.9514 0.0030 0.0057 0.0013 15.0361 25.8515 2.2269 12.2830 0.2224 78.5056 0.3368 1.1381 30.3161 4.0712 9.8841 3.3091 20.5642 19.7697 0.0039 6.4537 0.0179 0.2361 12.7643 33.3072 33.9106 52.6138 28.9036 0.2003 1.3539 4.2874 79.0384 0.1904 22.8324 0.0201 42.4350 18.5897 1.0534 2.1268 1.9728 0.0384 49.2503 1.2700 0.1598 0.7179 15.6540 21.6313 33.3153 1.0354 16.0442 6.4461 11.3790 182.3791 25.2094 59.9271 73.1845 25.3894 129.6653 34.2078 94.5496 23.1242 53.6291 54.1092 73.1061 36.7380 37.1360 65.7259 71.9327 9.3735 1.3864 0.9754 0.00 -0.01 -0.00 0.00 -0.02 -0.00 0.01 -0.06 -0.01 -0.01 0.08 0.01 -0.01 0.08 0.01 0.00 -0.01 -0.00 -0.03 0.17 0.03 -0.00 0.18 0.08 -0.04 0.21 0.03 -0.06 0.19 -0.03 0.02 -0.10 -0.02 0.02 -0.12 -0.02 0.05 -0.02 0.13 0.03 -0.15 -0.02 0.05 -0.04 0.12 0.03 -0.19 -0.03 0.04 0.05 0.16 0.03 0.06 0.15 0.10 -0.10 0.21 0.04 0.01 0.12 0.10 -0.12 0.19 0.08 0.08 0.27 -0.00 0.15 0.12 0.02 -0.14 -0.02 -0.04 -0.03 -0.13 -0.07 -0.09 -0.22 -0.05 0.03 -0.12 -0.05 0.00 -0.14 -0.07 -0.06 -0.23 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AuxInfo=1/0/N:7,17,31,13,15,28,25,1,11,12,3,24,6,5,4/E:(2,3)(4,5,6,7)(9,10)/CRV:8.3,11.3,13.2,14.2/rA:33nC3HC3NN2N2CHHHCCCHCHCHHHHHHBCHHCHHCHH/rB:s1;s1;s1;s4;s3s5;s4;s7;s7;s7;;;s11;s11;s12;s12;s13s15;s13;s13;s15;s15;s17;s17;s3s11s12;s12;s25;s25;s11;s28;s28;s25s28;s31;s31;/rC:2.0722,-.0148,-.309;1.1097,-.2521,.1143;3.3257,.1228,.2619;2.2426,.2162,-1.6171;3.5386,.4889,-1.8788;4.1845,.4346,-.7682;1.2647,.2047,-2.6884;.4959,.9548,-2.502;1.7898,.4416,-3.6113;.8093,-.7824,-2.7696;5.225,.1605,2.2517;2.7625,-.3731,2.9048;5.6704,-1.185,2.879;5.925,.3997,1.4458;3.2286,-1.716,3.5234;1.7263,-.5108,2.5729;4.711,-1.7734,3.9264;6.667,-1.0717,3.3233;5.7845,-1.9097,2.0628;2.6056,-1.9569,4.3937;3.0372,-2.5064,2.7859;4.9847,-2.8184,4.1069;4.852,-1.2671,4.8824;3.7551,-.0249,1.7349;2.7737,.8269,3.887;2.2867,1.6728,3.3845;2.1513,.5941,4.76;5.2144,1.3574,3.2369;5.0312,2.2678,2.6518;6.2108,1.4784,3.6793;4.1665,1.276,4.359;4.5205,.6091,5.1465;4.0762,2.261,4.8292; Gaussian 16 22-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP SP # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Pop=(Regular,Orbitals=20,NBO,SaveNBOs) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.9488 AuxInfo=1/0/N:7,17,31,13,15,28,25,1,11,12,3,24,6,5,4/E:(2,3)(4,5,6,7)(9,10)/CRV:8.3,11.3,13.2,14.2/rA:33nC3HC3NN2N2CHHHCCCHCHCHHHHHHBCHHCHHCHH/rB:s1;s1;s1;s4;s3s5;s4;s7;s7;s7;;;s11;s11;s12;s12;s13s15;s13;s13;s15;s15;s17;s17;s3s11s12;s12;s25;s25;s11;s28;s28;s25s28;s31;s31;/rC:2.0722,-.0148,-.309;1.1097,-.2521,.1143;3.3257,.1228,.2619;2.2426,.2162,-1.6171;3.5386,.4889,-1.8788;4.1845,.4346,-.7682;1.2647,.2047,-2.6884;.4959,.9548,-2.502;1.7898,.4416,-3.6113;.8093,-.7824,-2.7696;5.225,.1605,2.2517;2.7625,-.3731,2.9048;5.6704,-1.185,2.879;5.925,.3997,1.4458;3.2286,-1.716,3.5234;1.7263,-.5108,2.5729;4.711,-1.7734,3.9264;6.667,-1.0717,3.3233;5.7845,-1.9097,2.0628;2.6056,-1.9569,4.3937;3.0372,-2.5064,2.7859;4.9847,-2.8184,4.1069;4.852,-1.2671,4.8824;3.7551,-.0249,1.7349;2.7737,.8269,3.887;2.2867,1.6728,3.3845;2.1513,.5941,4.76;5.2144,1.3574,3.2369;5.0312,2.2678,2.6518;6.2108,1.4784,3.6793;4.1665,1.2759,4.359;4.5205,.6091,5.1465;4.0762,2.261,4.8292; NProcShared=64 Mem=60GB OldChk=MeQHBbicyclo.chk Chk=MeQHBbicyclo-NBO.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,29=2,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/28=1,40=1,73=1,96=20/1,7 99/5=1,9=1/99 MeQHBbicyclo-NBO Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MeQHBbicyclo-NBO.chk" Charge = 0 Multiplicity = 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 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 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 5 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 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. 33 33 33 1.00e+00 60 F 0.000000 1.077893 0.000000 1.384180 2.252273 0.000000 1.339226 2.121406 2.170771 0.000000 2.206406 3.228116 2.182172 1.349950 0.000000 2.207888 3.271829 1.376961 2.130567 1.285913 0.000000 2.522298 2.843908 3.599802 1.450588 2.430378 3.502201 0.000000 2.869508 2.945847 4.042145 2.092789 3.140630 4.108875 1.090180 0.000000 3.345704 3.850196 4.178825 2.057422 2.462175 3.717298 1.087942 1.779957 0.000000 2.870387 2.947635 4.042474 2.092834 3.139869 4.108402 1.090160 1.785442 1.779930 0.000000 4.065426 4.655553 2.751021 4.885175 4.473542 3.205847 6.331693 6.752237 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4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 13 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 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 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 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 H 1S 2S 3S 4S 5PX 5PY 5PZ 23 H 1S 2S 3S 4S 5PX 5PY 5PZ 24 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 25 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 H 1S 2S 3S 4S 5PX 5PY 5PZ 28 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 29 H 1S 2S 3S 4S 5PX 5PY 5PZ 30 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|5 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|6 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 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|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 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|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 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|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 1.10443 0.88456 0.24918 0.17980 0.21049 0.76183 0.54170 0.45218 0.47853 0.45757 0.21023 0.33511 0.10470 -0.02566 0.11944 0.04445 0.01923 0.02487 0.01732 0.01675 0.00988 0.00799 0.26901 0.48044 0.02427 -0.07814 0.01312 0.00659 0.00586 1.10447 0.88454 0.21259 0.18038 0.24075 0.75733 0.49401 0.46243 0.55310 0.51225 0.16153 0.40346 0.16921 0.29178 0.31797 0.03742 0.31287 0.01941 0.02714 0.00775 0.00983 0.01066 1.09539 0.89596 0.24490 0.28421 0.26065 0.86838 0.57653 0.64297 0.59721 0.61764 0.27825 0.52104 0.31120 -0.28984 -0.09267 -0.07103 -0.08505 0.01264 0.01477 0.00755 0.00808 0.00836 1.09596 0.89538 0.20664 0.22840 0.29662 0.93561 0.50337 0.53098 0.65393 0.80941 0.13472 0.40568 0.30281 -0.28793 0.04197 0.02436 0.08043 0.01705 0.01333 0.00880 0.01019 0.00999 1.09582 0.89545 0.30924 0.21161 0.22618 0.91554 0.67803 0.49926 0.53007 0.80095 0.40201 0.40683 0.16948 -0.05172 -0.03017 -0.03816 0.02004 0.00817 0.01865 0.00886 0.00593 0.00664 1.10433 0.88494 0.20828 0.23095 0.20067 0.73900 0.50555 0.54716 0.49101 0.48895 0.24586 0.33779 0.22916 0.07679 0.00027 0.01685 -0.00873 0.01082 0.01935 0.00604 0.00729 0.01491 0.27114 0.47703 0.03686 -0.00336 0.00879 0.00917 0.00394 0.26967 0.46677 0.02875 0.00187 0.00605 0.00547 0.01049 0.27115 0.47705 0.03685 -0.00336 0.00586 0.01201 0.00404 1.10430 0.88493 0.23179 0.19605 0.21007 0.71927 0.54302 0.49118 0.50254 0.50744 0.33877 0.21624 0.36027 -0.68633 0.00802 -0.03584 0.05770 0.00717 0.01351 0.01316 0.01422 0.00751 1.10432 0.88493 0.21860 0.19798 0.21976 0.71966 0.51288 0.49485 0.52402 0.50784 0.35699 0.22583 0.33808 -0.63593 0.02067 -0.06616 -0.09344 0.00912 0.00914 0.01238 0.01701 0.00805 1.10438 0.88495 0.21188 0.20881 0.21089 0.73375 0.50504 0.50584 0.50736 0.49247 0.31881 0.25756 0.29509 0.40412 0.03947 0.03025 0.01174 0.00780 0.01200 0.01724 0.01472 0.00738 0.27409 0.47096 0.04061 -0.01818 0.00857 0.00445 0.00972 1.10438 0.88495 0.20945 0.20814 0.21383 0.73435 0.50799 0.50200 0.50762 0.48840 0.24933 0.27401 0.34585 0.41984 -0.01541 0.03090 0.07649 0.00709 0.01327 0.01537 0.01362 0.00985 0.27516 0.48248 0.07828 -0.05254 0.01195 0.00434 0.00622 1.10433 0.88494 0.20599 0.21729 0.21349 0.73196 0.50619 0.51125 0.50953 0.47659 0.21122 0.36589 0.30037 -0.06445 -0.06800 0.08828 -0.07414 0.01270 0.01149 0.00983 0.01519 0.00870 0.27332 0.48329 0.05514 -0.00914 0.01112 0.00454 0.00585 0.27378 0.48233 0.04449 0.00571 0.00457 0.00782 0.00888 0.27340 0.48349 0.05577 -0.00658 0.00699 0.00482 0.00967 0.27392 0.48341 0.04916 -0.00703 0.00464 0.00848 0.00813 0.27387 0.48364 0.04631 -0.02758 0.00502 0.01183 0.00485 0.27627 0.48251 0.07355 0.00880 0.00456 0.00714 0.01067 1.13270 0.85337 0.21708 0.04206 0.21084 0.65757 0.43689 0.11758 0.41675 0.30881 0.02516 0.01861 0.04489 -0.29412 -0.11034 0.03391 -0.11049 0.02940 0.03636 0.01942 0.01557 0.01271 1.10438 0.88495 0.21036 0.21038 0.21057 0.73437 0.50692 0.50661 0.50400 0.48927 0.27272 0.27706 0.32013 0.41317 -0.01726 0.04237 0.06488 0.00856 0.01551 0.01269 0.01079 0.01161 0.27392 0.48323 0.04922 -0.00696 0.00590 0.00916 0.00620 0.27337 0.48342 0.05582 -0.00675 0.00701 0.00488 0.00959 1.10438 0.88495 0.21315 0.21070 0.20765 0.73378 0.50818 0.50543 0.50459 0.49360 0.31718 0.29089 0.26431 0.40146 0.04395 0.02493 0.00824 0.00772 0.01475 0.01644 0.01453 0.00571 0.27375 0.48214 0.04431 0.00630 0.00475 0.00978 0.00674 0.27331 0.48315 0.05498 -0.00903 0.01119 0.00460 0.00572 1.10433 0.88494 0.20667 0.21826 0.21183 0.73205 0.50723 0.51264 0.50712 0.47607 0.21262 0.36624 0.29788 -0.06753 -0.07139 0.07217 -0.04957 0.00724 0.01388 0.01476 0.01400 0.00800 0.27626 0.48254 0.07397 0.00872 0.00532 0.00848 0.00857 0.27386 0.48364 0.04629 -0.02799 0.00458 0.01107 0.00604 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 C H C N N N C H H H C C C H C H C H H H H H H B C H H C H H C H H -0.204578 0.278850 -1.170871 0.292864 0.082309 -0.088707 -0.357246 0.196436 0.210933 0.196406 0.295019 0.413408 -0.781550 0.209761 -0.801312 0.194103 -0.178629 0.175869 0.172420 0.172432 0.179280 0.202063 0.136522 0.885275 -0.794032 0.179337 0.172647 -0.776537 0.172235 0.176087 -0.179431 0.136137 0.202499 0.00000 alpha 51 52 53 54 55 56 57 58 59 60 O O O O O V V V V V -0.366733 -0.363982 -0.350528 -0.349753 -0.333965 0.024318 0.034774 0.044007 0.048406 0.053564 1.238924 2.017892 1.469501 1.360179 1.418669 1.131426 0.135527 0.138488 0.816276 0.124613 6.163244000496D+02 -5.3192 -0.9170 -0.2114 5.4018 -121.9235 -91.9954 -88.3381 -4.5442 9.1380 1.2786 -21.1712 8.7570 12.4142 -4.5442 9.1380 1.2786 -1143.6930 3.6972 -443.5280 -334.3495 -19.9120 -91.9532 -341.2007 0.3454 -142.7301 6.8692 -9017.1789 -675.3841 -4520.8707 -52.4467 -1778.0743 37.8515 124.6029 -1996.5196 118.4146 -1512.5742 -2211.7035 -880.6379 68.5675 -664.9318 6.7671 GINC-IRENE3259 ZOUBRITL 2021-03-22T00:00:00.000 0 MeQHBbicyclo-NBO 0 1 Version=ES64L-G16RevC.01 HF=-619.0720405 RMSD=2.103e-09 Dipole=-2.0927154,-0.3607815,-0.0831761 Quadrupole=-15.7402504,6.510589,9.2296615,-3.3784787,6.7938731,0.9506265 PG=C01 [X(C11H18B1N3)] 0 2.0722036865 -0.0147578135 -0.308964809 0 1.1097025771 -0.2520587026 0.1142774462 0 3.3256561123 0.1227591049 0.2619126152 0 2.242641819 0.2161521202 -1.6170774438 0 3.5385996584 0.4888780838 -1.8787612099 0 4.1845467164 0.4345672664 -0.7681871083 0 1.2647402625 0.2047147771 -2.6884232808 0 0.4958875867 0.9547784831 -2.5019773615 0 1.7898170914 0.4416457828 -3.6113407669 0 0.8093386478 -0.7824324824 -2.7696497776 0 5.2249555274 0.1604725211 2.2517263365 0 2.7625207718 -0.3731369154 2.9048416719 0 5.6704457093 -1.1849545137 2.8789963949 0 5.9250098579 0.39973019 1.4457948301 0 3.2285910101 -1.7159990458 3.5234051874 0 1.7263309322 -0.5107684328 2.5728876349 0 4.7110085091 -1.7733594042 3.9263783503 0 6.6670366224 -1.07172741 3.3232771024 0 5.7844517023 -1.9097393919 2.0628027337 0 2.6055808893 -1.9568880398 4.3937380892 0 3.0371527319 -2.5063646678 2.7858584444 0 4.984654145 -2.818386653 4.1069103382 0 4.8519599374 -1.2670874576 4.8824128549 0 3.7551112231 -0.0249056973 1.7349293214 0 2.7737449714 0.826862966 3.8870194803 0 2.2866677611 1.6727556451 3.384525307 0 2.1513245522 0.5940911777 4.7599769386 0 5.2143611785 1.3574235874 3.2369149224 0 5.0312359573 2.2677751042 2.6518445613 0 6.2108486168 1.4784243158 3.679330521 0 4.1664633535 1.2759504588 4.3589575352 0 4.5204760223 0.6091235281 5.1464556391 0 4.0761573695 2.260979205 4.8291520711