Gaussian 16 GINC-IRENE3687 ZOUBRITL MeQHBtBu TS1 init ES64L-G16RevC.01 11-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=(ModRedundant) wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 184.94879999999995 0 1 AuxInfo=1/0/N:15,16,17,28,29,30,1,2,4,14,27,8,7,6,5;9/E:(1,2,3,4,5,6)(10,11);/CRV:8.3,9.3,12.4,13.2,14.2;/rA:39nCC3HC3NN2N2B4H0HHHHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;;s8;s1;s1;s1;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s8;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:1.5897,-.0932,-.046;-.2858,-1.6523,.6168;.3648,-2.4536,.9227;-1.6497,-1.5159,.592;.1991,-.4776,.1374;-.7711,.3643,-.1779;-1.8701,-.2708,.0994;-3.0571,-2.2139,.904;-3.2332,-.4843,.2166;-3.8771,-1.1247,.4872;2.0686,-.7741,-.7488;1.6015,.9182,-.4449;2.1064,-.119,.9129;-3.5193,-3.4331,-.1072;-3.5125,-2.903,-1.5254;-2.534,-4.5731,.0406;-4.9114,-3.8774,.2889;-4.2218,-2.0464,-1.6235;-2.4899,-2.5525,-1.8043;-3.8206,-3.7008,-2.2434;-2.5236,-4.9437,1.0937;-2.813,-5.4215,-.6297;-1.5046,-4.2344,-.2279;-5.2624,-4.7043,-.3745;-4.917,-4.2438,1.3435;-5.6297,-3.027,.2035;-3.4584,-2.3872,2.4951;-4.9586,-2.2309,2.6269;-3.0241,-3.7652,2.9479;-2.7395,-1.3152,3.2864;-5.2772,-1.2228,2.2683;-5.4849,-3.0072,2.0212;-5.272,-2.3421,3.6929;-1.921,-3.885,2.8247;-3.2787,-3.9223,4.0237;-3.5373,-4.5522,2.3448;-2.986,-1.3981,4.3723;-1.6343,-1.4187,3.166;-3.0429,-.3011,2.9316; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBtBu_TS1.log nprocshared=64 mem=60GB chk=MeQHBtBu_TS1_init.chk # opt=(ModRedundant) wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm p 1/6=300,18=120,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,18=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=300,18=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 MeQHBtBu TS1 init Add virtual bond connecting atoms H10 and H9 Dist= 1.79D+00. Add virtual bond connecting atoms H9 and N7 Dist= 2.62D+00. Add virtual bond connecting atoms H10 and B8 Dist= 2.69D+00. The following ModRedundant input section has been read: B 8 10 F B 9 10 F B 7 9 F Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 9 14 14 14 15 15 15 16 16 16 17 17 17 27 27 27 28 28 28 29 29 29 30 30 30 5 11 12 13 3 4 5 7 8 6 7 9 10 14 27 10 15 16 17 18 19 20 21 22 23 24 25 26 28 29 30 31 32 33 34 35 36 37 38 39 1.4544 1.0895 1.0872 1.0896 1.0765 1.371 1.3582 1.357 1.6016 1.3227 1.2993 1.3847 1.4257 1.65 1.65 0.9476 1.5141 1.514 1.514 1.1164 1.1164 1.1166 1.1165 1.1167 1.1165 1.1167 1.1164 1.1165 1.5141 1.514 1.514 1.1164 1.1164 1.1166 1.1165 1.1167 1.1165 1.1167 1.1164 1.1165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|Frozen|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 5 5 5 11 11 12 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 10 10 14 7 8 8 8 8 15 15 16 14 14 14 18 18 19 14 14 14 21 21 22 14 14 14 24 24 25 8 8 8 28 28 29 27 27 27 31 31 32 27 27 27 34 34 35 27 27 27 37 37 38 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 10 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 9 9 10 14 27 14 27 27 10 9 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 109.6597 107.6065 109.6449 109.8721 110.1494 109.8675 132.8742 121.894 105.2318 105.0362 145.8241 109.1396 127.9109 120.1989 111.8901 104.9731 112.8688 89.2962 157.8347 96.632 116.6627 116.5763 102.9546 102.844 116.436 142.8711 102.061 108.3085 108.3146 108.3057 110.6182 110.6028 110.6013 110.3664 110.3674 110.5459 108.6055 108.446 108.4462 110.3714 110.5421 110.3742 108.4467 108.5976 108.4451 110.5421 110.3677 110.3667 108.4512 108.4449 108.6049 108.3085 108.3146 108.3057 110.6182 110.6028 110.6013 110.3664 110.3674 110.5459 108.6055 108.446 108.4462 110.3714 110.5421 110.3742 108.4467 108.5976 108.4451 110.5421 110.3677 110.3667 108.4512 108.4449 108.6049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 11 11 12 12 13 13 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 6 4 14 27 4 4 4 10 10 10 27 27 27 4 4 4 10 10 10 14 14 14 7 8 8 8 16 16 16 17 17 17 8 8 8 15 15 15 17 17 17 8 8 8 15 15 15 16 16 16 8 8 8 29 29 29 30 30 30 8 8 8 28 28 28 30 30 30 8 8 8 28 28 28 29 29 29 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 9 9 10 10 10 14 14 14 14 14 14 14 14 14 27 27 27 27 27 27 27 27 27 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 10 14 27 10 14 27 7 7 4 9 10 10 9 9 9 15 16 17 15 16 17 15 16 17 28 29 30 28 29 30 28 29 30 8 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 60.7872 -119.2179 -179.7357 0.2592 -60.2724 119.7225 -179.9999 0.1589 0.0125 -179.8286 -0.0035 -179.9987 179.9858 -0.0095 -0.0123 -179.9117 179.8932 -0.0062 179.8645 -72.0204 71.9018 0.0269 108.142 -107.9358 -179.9936 0.0021 0.0066 179.7399 -0.0436 -179.7978 -0.0407 -119.4013 119.1995 -55.5474 64.4677 -175.539 48.8187 168.8338 -71.1729 160.4795 -79.5054 40.4879 145.7801 -94.2048 25.7885 41.5092 161.5243 -78.4825 -70.2153 49.7998 169.7931 0.065 -60.0395 60.0161 179.9887 -178.603 -58.5474 61.4253 58.5042 178.5598 -61.4675 60.0107 179.9842 -60.0426 178.5705 -61.456 58.5172 -58.5358 61.4376 -178.5891 179.9689 -60.0544 60.0009 61.4235 -178.5999 -58.5446 -61.4791 58.4975 178.5528 -60.0395 60.0161 179.9887 -178.603 -58.5474 61.4253 58.5042 178.5598 -61.4675 60.0107 179.9842 -60.0426 178.5705 -61.456 58.5172 -58.5358 61.4376 -178.5891 179.9689 -60.0544 60.0009 61.4235 -178.5999 -58.5446 -61.4791 58.4975 178.5528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00247 0.00381 0.00516 0.00559 0.00581 0.00584 0.00586 0.00969 0.01057 0.01197 0.01220 0.01679 0.02102 0.02343 0.02468 0.04298 0.04583 0.04814 0.04958 0.05368 0.05448 0.05474 0.05505 0.05544 0.05603 0.05640 0.05662 0.05670 0.05674 0.05687 0.05711 0.05778 0.05882 0.06063 0.06616 0.07589 0.07881 0.09641 0.13450 0.14128 0.14492 0.14725 0.15479 0.15808 0.15912 0.15966 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16016 0.16025 0.16041 0.16084 0.16141 0.16171 0.16334 0.16691 0.18283 0.20049 0.22834 0.23126 0.23768 0.24125 0.25007 0.30114 0.30750 0.30933 0.30977 0.31004 0.31474 0.31607 0.31897 0.31904 0.31905 0.31906 0.31906 0.31909 0.31923 0.31925 0.31926 0.31927 0.31928 0.31947 0.31989 0.32135 0.32507 0.32589 0.34864 0.34875 0.35133 0.36408 0.36803 0.37682 0.43114 0.47509 0.52086 0.55400 0.58919 0.64613 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -1.72662581e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.74503 2.06166 2.05670 2.06179 2.03750 2.59797 2.57347 2.57530 3.04807 2.50402 2.46555 2.61661 2.69421 3.09637 3.09770 1.79074 2.91271 2.91607 2.90214 2.07170 2.07018 2.07509 2.06753 2.07554 2.07095 2.07607 2.06846 2.07064 2.90905 2.90919 2.91250 2.07231 2.06246 2.07579 2.07343 2.07586 2.06885 2.07496 2.06931 2.07303 1.91743 1.87796 1.91693 1.91684 1.91756 1.91675 2.31880 2.12226 1.84211 1.82697 2.54761 1.90856 2.23608 2.09523 1.95188 1.83095 1.97286 1.53875 2.77155 1.68277 1.96204 1.99014 1.78708 1.74318 2.18371 2.52948 1.76513 1.91697 1.90479 1.99972 1.87331 1.87643 1.88837 1.94355 1.95313 1.93283 1.87748 1.87695 1.87654 1.95939 1.92581 1.94640 1.87450 1.88285 1.87112 1.92782 1.95347 1.94884 1.87036 1.87631 1.88346 1.97611 1.91773 1.92262 1.89979 1.86214 1.88247 1.94027 1.96784 1.92596 1.87930 1.87346 1.87311 1.94839 1.93168 1.95114 1.87412 1.88081 1.87415 1.93152 1.95390 1.94582 1.87830 1.87597 1.87485 1.05726 -2.08281 -3.13969 0.00342 -1.05385 2.08926 3.13784 0.00801 0.00262 -3.12721 0.00408 -3.13893 3.14018 -0.00282 -0.00173 -3.13956 3.13289 -0.00495 3.13899 -1.28962 1.32674 0.00945 1.86403 -1.80279 -3.14112 0.00176 0.00003 3.13124 -0.00514 -3.13717 -0.00995 -2.01155 2.01141 -0.97005 1.07919 -3.08384 0.81682 2.86606 -1.29696 2.76579 -1.46815 0.65201 2.61511 -1.53987 0.53168 0.84112 2.96932 -1.24231 -1.12895 0.99926 3.07081 0.01217 -1.11673 0.98534 3.07882 3.09769 -1.08344 1.01005 1.06964 -3.11149 -1.01800 1.08401 -3.10891 -1.03137 -3.12255 -1.03228 1.04526 -1.10239 0.98787 3.06542 3.06682 -1.13386 0.97984 0.93089 3.01339 -1.15609 -1.08723 0.99527 3.10897 -0.99353 1.11880 -3.07016 -3.13174 -1.01941 1.07482 1.12430 -3.04655 -0.95232 0.93920 3.02569 -1.16914 3.11224 -1.08445 1.00390 -1.15690 0.92959 3.01794 3.09155 -1.09631 1.00451 0.94006 3.03539 -1.14698 -1.09862 0.99671 3.09753 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00002 -0.00017 0.00002 0.00001 0.00626 0.00411 0.00002 0.00001 -0.00687 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00002 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 0.00002 -0.00003 0.00007 0.00011 -0.00018 0.00000 -0.00000 -0.00000 0.00003 -0.00006 0.00011 -0.00005 -0.00011 0.00002 0.00001 0.00004 0.00003 -0.00001 0.00020 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 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0.00001 0.00000 -0.00005 -0.00005 -0.00006 -0.00005 -0.00006 -0.00006 0.00010 0.00053 0.00004 0.00047 -0.00007 -0.00007 -0.00002 -0.00002 -0.00005 0.00032 -0.00030 0.00006 -0.00053 -0.00049 -0.00054 -0.00008 -0.00004 -0.00009 -0.00001 -0.00001 0.00003 -0.00097 -0.00001 0.00091 0.00007 0.00004 0.00007 -0.00021 -0.00024 -0.00026 -0.00015 -0.00018 -0.00019 -0.00016 -0.00020 -0.00021 -0.00014 -0.00013 -0.00005 -0.00019 -0.00018 -0.00009 -0.00019 -0.00017 -0.00009 -0.00004 0.00019 0.00014 0.00016 0.00024 0.00019 0.00021 0.00027 0.00021 0.00023 0.00000 0.00002 0.00002 -0.00004 -0.00003 -0.00003 -0.00004 -0.00002 -0.00002 -0.00004 -0.00005 -0.00007 -0.00007 -0.00008 -0.00009 -0.00006 -0.00007 -0.00008 0.00008 0.00007 0.00007 -0.00005 -0.00006 -0.00006 -0.00003 -0.00004 -0.00004 0.00011 0.00012 0.00011 0.00010 0.00011 0.00010 0.00007 0.00007 0.00007 -0.00009 -0.00007 -0.00010 0.00003 0.00006 0.00002 0.00009 0.00012 0.00008 2.74503 2.06166 2.05670 2.06179 2.03749 2.59795 2.57347 2.57530 3.04810 2.50401 2.46555 2.61661 2.69421 3.09639 3.09772 1.79074 2.91273 2.91609 2.90213 2.07173 2.07020 2.07510 2.06756 2.07556 2.07098 2.07608 2.06848 2.07066 2.90911 2.90915 2.91251 2.07234 2.06247 2.07581 2.07346 2.07587 2.06886 2.07498 2.06933 2.07305 1.91742 1.87796 1.91693 1.91684 1.91757 1.91675 2.31880 2.12226 1.84211 1.82698 2.54761 1.90855 2.23609 2.09522 1.95188 1.83096 1.97286 1.53867 2.77163 1.68283 1.96205 1.99013 1.78709 1.74316 2.18370 2.52968 1.76497 1.91695 1.90476 1.99979 1.87331 1.87645 1.88834 1.94354 1.95308 1.93283 1.87747 1.87698 1.87658 1.95940 1.92580 1.94638 1.87451 1.88285 1.87114 1.92780 1.95346 1.94883 1.87037 1.87635 1.88347 1.97604 1.91790 1.92258 1.89974 1.86213 1.88248 1.94027 1.96783 1.92593 1.87930 1.87348 1.87313 1.94837 1.93160 1.95116 1.87417 1.88081 1.87418 1.93153 1.95386 1.94581 1.87833 1.87598 1.87485 1.05721 -2.08287 -3.13975 0.00336 -1.05391 2.08920 3.13794 0.00854 0.00266 -3.12674 0.00401 -3.13900 3.14016 -0.00284 -0.00177 -3.13925 3.13258 -0.00489 3.13846 -1.29011 1.32620 0.00937 1.86399 -1.80288 -3.14112 0.00175 0.00007 3.13027 -0.00516 -3.13626 -0.00988 -2.01151 2.01148 -0.97026 1.07895 -3.08409 0.81668 2.86588 -1.29716 2.76563 -1.46835 0.65179 2.61497 -1.54000 0.53164 0.84093 2.96915 -1.24241 -1.12914 0.99908 3.07072 0.01213 -1.11653 0.98548 3.07898 3.09793 -1.08324 1.01026 1.06990 -3.11127 -1.01777 1.08401 -3.10889 -1.03135 -3.12260 -1.03232 1.04523 -1.10243 0.98785 3.06540 3.06678 -1.13392 0.97978 0.93082 3.01331 -1.15618 -1.08729 0.99519 3.10889 -0.99345 1.11887 -3.07009 -3.13180 -1.01947 1.07475 1.12427 -3.04658 -0.95236 0.93931 3.02582 -1.16903 3.11234 -1.08434 1.00400 -1.15684 0.92966 3.01801 3.09146 -1.09637 1.00441 0.94009 3.03545 -1.14696 -1.09853 0.99683 3.09761 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.001269 0.000313 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.413088e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 9 14 14 14 15 15 15 16 16 16 17 17 17 27 27 27 28 28 28 29 29 29 30 30 30 5 11 12 13 3 4 5 7 8 6 7 9 10 14 27 10 15 16 17 18 19 20 21 22 23 24 25 26 28 29 30 31 32 33 34 35 36 37 38 39 1.4526 1.091 1.0884 1.0911 1.0782 1.3748 1.3618 1.3628 1.613 1.3251 1.3047 1.3847 1.4257 1.6385 1.6392 0.9476 1.5413 1.5431 1.5357 1.0963 1.0955 1.0981 1.0941 1.0983 1.0959 1.0986 1.0946 1.0957 1.5394 1.5395 1.5412 1.0966 1.0914 1.0985 1.0972 1.0985 1.0948 1.098 1.095 1.097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0063|-DE/DX = 0.0041|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0069|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 5 5 5 11 11 12 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 10 10 14 7 8 8 8 8 15 15 16 14 14 14 18 18 19 14 14 14 21 21 22 14 14 14 24 24 25 8 8 8 28 28 29 27 27 27 31 31 32 27 27 27 34 34 35 27 27 27 37 37 38 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 10 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 9 9 10 14 27 14 27 27 10 9 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 109.8604 107.5992 109.8321 109.8268 109.8683 109.8216 132.8572 121.5964 105.5454 104.6775 145.9676 109.3527 128.1181 120.0476 111.8342 104.9059 113.0368 88.164 158.7982 96.4159 112.4168 114.0268 102.392 99.8767 125.1176 144.9285 101.1346 109.8345 109.1367 114.5757 107.3328 107.5117 108.1957 111.3571 111.9063 110.7432 107.5714 107.5411 107.5177 112.265 110.3411 111.5208 107.4009 107.8794 107.2073 110.4562 111.9255 111.6604 107.1636 107.5048 107.9144 113.223 109.878 110.1581 108.85 106.6928 107.8577 111.1691 112.7492 110.3493 107.6759 107.3411 107.3212 111.6343 110.6771 111.7921 107.3792 107.7626 107.3809 110.6678 111.9503 111.4875 107.6186 107.4854 107.4209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 11 11 12 12 13 13 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 6 4 14 27 4 4 4 10 10 10 27 27 27 4 4 4 10 10 10 14 14 14 7 8 8 8 16 16 16 17 17 17 8 8 8 15 15 15 17 17 17 8 8 8 15 15 15 16 16 16 8 8 8 29 29 29 30 30 30 8 8 8 28 28 28 30 30 30 8 8 8 28 28 28 29 29 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 9 9 10 10 10 14 14 14 14 14 14 14 14 14 27 27 27 27 27 27 27 27 27 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 10 14 27 10 14 27 7 7 4 9 10 10 9 9 9 15 16 17 15 16 17 15 16 17 28 29 30 28 29 30 28 29 30 8 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 60.5766 -119.3365 -179.8912 0.1958 -60.3813 119.7057 179.7851 0.4589 0.1503 -179.1759 0.2335 -179.8475 179.9192 -0.1618 -0.0991 -179.8837 179.5012 -0.2835 179.8508 -73.8897 76.0166 0.5417 106.8013 -103.2925 -179.9727 0.101 0.002 179.4068 -0.2945 -179.7466 -0.57 -115.2535 115.2454 -55.5797 61.8331 -176.6907 46.8006 164.2134 -74.3105 158.4682 -84.1189 37.3572 149.8349 -88.2279 30.4632 48.1926 170.1297 -71.1791 -64.6839 57.2532 175.9443 0.6974 -63.9837 56.4556 176.4033 177.4844 -62.0763 57.8714 61.2856 -178.2751 -58.3274 62.109 -178.1274 -59.0929 -178.9091 -59.1456 59.8889 -63.1625 56.601 175.6355 175.7159 -64.9656 56.1409 53.3359 172.6544 -66.2391 -62.2939 57.0246 178.1311 -56.9253 64.1025 -175.9072 -179.4357 -58.4079 61.5824 64.4179 -174.5543 -54.564 53.8122 173.3596 -66.9866 178.3182 -62.1344 57.5194 -66.2857 53.2616 172.9154 177.1326 -62.8137 57.5542 53.8612 173.9149 -65.7172 -62.9462 57.1076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 5 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 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 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.94879999999995 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0.00672 0.52681 0.35223 0.00332 0.00514 0.00299 0.52665 0.36574 0.00257 0.00218 0.00646 0.52700 0.36367 0.00683 0.00223 0.00238 0.52599 0.35845 0.00267 0.00565 0.00298 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 C C H C N N N B H H H H H C C C C H H H H H H H H H C C C C H H H H H H H H H -0.238923 -0.020606 0.183297 0.160098 -0.238918 -0.056504 -0.370364 0.196594 0.265397 -0.103868 0.176844 0.187754 0.176741 -0.040463 -0.346728 -0.351138 -0.338381 0.106096 0.103472 0.098022 0.106138 0.102212 0.095191 0.094084 0.104749 0.107437 -0.040264 -0.340801 -0.348682 -0.341912 0.105339 0.105880 0.095642 0.097991 0.100552 0.109509 0.096393 0.097874 0.104248 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 54 55 56 57 58 59 60 61 62 63 O O O O O V V V V V -0.380416 -0.372673 -0.354098 -0.338342 -0.314721 0.052756 0.111754 0.116910 0.155580 0.179243 1.301435 1.566588 1.356562 1.482282 1.373328 2.002648 1.293634 1.595184 0.982855 0.975333 6.182010503967D+02 5.6634 0.2983 -0.3844 5.6843 -103.2868 -102.1351 -101.2208 -8.9565 3.3545 0.8337 -1.0725 0.0791 0.9934 -8.9565 3.3545 0.8337 755.1826 640.8173 -260.2010 264.7321 238.1108 -97.1583 251.4067 213.8001 -85.3674 -7.4536 -5785.1337 -4134.9446 -1909.5958 -2148.7870 891.1776 -2081.8727 548.7131 848.0348 558.1334 -1701.1299 -1294.9720 -1004.6843 207.5475 291.8210 -690.4459 0 -622.4966554 3.575E-9 0.001571 -0.7974144,0.0588211,0.7385933,-6.6589314,2.4939774,0.6198227 C01 [X(C11H24B1N3)] 2.2281611 0.1173556 -0.1512299 -0.000001149 0.000001852 -0.000000901 -0.000006864 0.000001947 0.000018400 -0.000000295 -0.000001572 -0.000006954 0.000007706 0.000002666 -0.000017217 0.000003334 0.000003096 0.000005055 -0.000004258 0.000002226 0.000018398 0.005978829 0.000880764 -0.000653686 0.002329533 -0.003254716 0.001149648 -0.010931488 -0.005479471 0.002554454 0.002624423 0.007870581 -0.003067431 -0.000000326 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0.000001121 0.000008177 -0.000004847 -0.000004705 -0.000000729 0.000003363 -0.000004048 184.94879999999995 AuxInfo=1/0/N:15,16,17,28,29,30,1,2,4,14,27,8,7,6,5;9/E:(1,2,3,4,5,6)(10,11);/CRV:8.3,9.3,12.4,13.2,14.2;/rA:39nCC3HC3NN2N2B4H0HHHHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;;s8;s1;s1;s1;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s8;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:1.5947,-.2386,-.0329;-.3149,-1.7678,.6167;.3217,-2.5911,.8983;-1.6793,-1.5987,.6151;.199,-.5927,.1588;-.7531,.2836,-.1266;-1.8697,-.3316,.151;-3.1097,-2.2691,.941;-3.2325,-.5329,.2905;-3.9026,-1.1507,.5498;2.0527,-.9151,-.7559;1.6265,.7817,-.4104;2.1256,-.2979,.9184;-3.5338,-3.4039,-.1622;-3.5136,-2.7915,-1.5766;-2.4944,-4.5443,-.1401;-4.9244,-4.0181,.0555;-4.2638,-1.9988,-1.6792;-2.5378,-2.357,-1.8199;-3.7335,-3.5553,-2.3343;-2.4555,-5.0509,.8288;-2.7418,-5.301,-.8968;-1.4879,-4.1753,-.3675;-5.1702,-4.711,-.7608;-4.9783,-4.5869,.9892;-5.7058,-3.2505,.0829;-3.4718,-2.3255,2.5387;-4.9829,-2.2462,2.8218;-2.9176,-3.6225,3.1556;-2.8209,-1.1371,3.2731;-5.4198,-1.3384,2.3888;-5.5323,-3.1009,2.4233;-5.1676,-2.2144,3.9041;-1.8454,-3.7401,2.9546;-3.0486,-3.6202,4.2463;-3.4295,-4.5087,2.7667;-3.0998,-1.138,4.3352;-1.7278,-1.1706,3.2175;-3.1421,-.1778,2.8488; Gaussian 16 GINC-IRENE3687 ZOUBRITL MeQHBtBu TS1 rough ES64L-G16RevC.01 11-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # opt=(calcfc,ts,maxstep=10,noeigentest,NoFreeze) freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 geom=check guess=tcheck 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.94879999999995 AuxInfo=1/0/N:15,16,17,28,29,30,1,2,4,14,27,8,7,6,5;9/E:(1,2,3,4,5,6)(10,11);/CRV:8.3,9.3,12.4,13.2,14.2;/rA:39nCC3HC3NN2N2B4H0HHHHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;;s8;s1;s1;s1;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s8;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:1.5947,-.2386,-.0329;-.3149,-1.7678,.6167;.3217,-2.5911,.8983;-1.6793,-1.5987,.6151;.199,-.5927,.1588;-.7531,.2836,-.1266;-1.8697,-.3316,.151;-3.1097,-2.2691,.941;-3.2325,-.5329,.2905;-3.9026,-1.1507,.5498;2.0527,-.9151,-.7559;1.6265,.7817,-.4104;2.1256,-.2979,.9184;-3.5338,-3.4039,-.1622;-3.5136,-2.7915,-1.5766;-2.4944,-4.5443,-.1401;-4.9244,-4.0181,.0555;-4.2638,-1.9988,-1.6792;-2.5378,-2.357,-1.8199;-3.7335,-3.5553,-2.3343;-2.4555,-5.0509,.8288;-2.7418,-5.301,-.8968;-1.4879,-4.1753,-.3675;-5.1702,-4.711,-.7608;-4.9783,-4.5869,.9892;-5.7058,-3.2505,.0829;-3.4718,-2.3255,2.5387;-4.9829,-2.2462,2.8218;-2.9176,-3.6225,3.1556;-2.8209,-1.1371,3.2731;-5.4198,-1.3384,2.3888;-5.5323,-3.1009,2.4233;-5.1676,-2.2144,3.9041;-1.8454,-3.7401,2.9546;-3.0486,-3.6202,4.2463;-3.4295,-4.5087,2.7666;-3.0998,-1.138,4.3352;-1.7278,-1.1706,3.2175;-3.1421,-.1778,2.8488; nprocshared=64 mem=60GB oldchk=MeQHBtBu_TS1_init.chk chk=MeQHBtBu_TS1_rough.chk # opt=(calcfc,ts,maxstep=10,noeigentest,NoFreeze) freq wb97xd/genecp s 1/5=1,6=300,8=10,10=4,11=1,18=20,26=3,29=2002,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=2,72=13,74=-58,116=-2,140=1/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/28=1,96=20/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,6=300,8=10,10=4,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/5=1,6=300,8=10,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 MeQHBtBu TS1 rough Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MeQHBtBu_TS1_rough.chk" Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 9 14 14 14 15 15 15 16 16 16 17 17 17 27 27 27 28 28 28 29 29 29 30 30 30 5 11 12 13 3 4 5 7 8 6 7 9 10 14 27 10 15 16 17 18 19 20 21 22 23 24 25 26 28 29 30 31 32 33 34 35 36 37 38 39 1.4526 1.091 1.0884 1.0911 1.0782 1.3748 1.3618 1.3628 1.613 1.3251 1.3047 1.3847 1.4257 1.6385 1.6392 0.9476 1.5413 1.5431 1.5357 1.0963 1.0955 1.0981 1.0941 1.0983 1.0959 1.0986 1.0946 1.0957 1.5394 1.5395 1.5412 1.0966 1.0914 1.0985 1.0972 1.0985 1.0948 1.098 1.095 1.097 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 5 5 5 11 11 12 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 10 10 14 7 8 8 8 8 15 15 16 14 14 14 18 18 19 14 14 14 21 21 22 14 14 14 24 24 25 8 8 8 28 28 29 27 27 27 31 31 32 27 27 27 34 34 35 27 27 27 37 37 38 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 10 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 9 9 10 14 27 14 27 27 10 9 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 109.8604 107.5992 109.8321 109.8268 109.8683 109.8216 132.8572 121.5964 105.5454 104.6775 145.9676 109.3527 128.1181 120.0476 111.8342 104.9059 113.0368 88.164 158.7982 96.4159 112.4168 114.0268 102.392 99.8767 125.1176 144.9285 101.1346 109.8345 109.1367 114.5757 107.3328 107.5117 108.1957 111.3571 111.9063 110.7432 107.5714 107.5411 107.5177 112.265 110.3411 111.5208 107.4009 107.8794 107.2073 110.4562 111.9255 111.6604 107.1636 107.5048 107.9144 113.223 109.878 110.1581 108.85 106.6928 107.8577 111.1691 112.7492 110.3493 107.6759 107.3411 107.3212 111.6343 110.6771 111.7921 107.3792 107.7626 107.3809 110.6678 111.9503 111.4875 107.6186 107.4854 107.4209 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 11 11 12 12 13 13 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 6 4 14 27 4 4 4 10 10 10 27 27 27 4 4 4 10 10 10 14 14 14 7 8 8 8 16 16 16 17 17 17 8 8 8 15 15 15 17 17 17 8 8 8 15 15 15 16 16 16 8 8 8 29 29 29 30 30 30 8 8 8 28 28 28 30 30 30 8 8 8 28 28 28 29 29 29 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 9 9 10 10 10 14 14 14 14 14 14 14 14 14 27 27 27 27 27 27 27 27 27 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 10 14 27 10 14 27 7 7 4 9 10 10 9 9 9 15 16 17 15 16 17 15 16 17 28 29 30 28 29 30 28 29 30 8 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 60.5766 -119.3365 -179.8912 0.1958 -60.3813 119.7057 179.7851 0.4589 0.1503 -179.1759 0.2335 -179.8475 179.9192 -0.1618 -0.0991 -179.8837 179.5012 -0.2835 179.8508 -73.8897 76.0166 0.5417 106.8013 -103.2925 -179.9727 0.101 0.002 179.4068 -0.2945 -179.7466 -0.57 -115.2535 115.2454 -55.5797 61.8331 -176.6907 46.8006 164.2134 -74.3105 158.4682 -84.1189 37.3572 149.8349 -88.2279 30.4632 48.1926 170.1297 -71.1791 -64.6839 57.2532 175.9443 0.6974 -63.9837 56.4556 176.4033 177.4844 -62.0763 57.8714 61.2856 -178.2751 -58.3274 62.109 -178.1274 -59.0929 -178.9091 -59.1456 59.8889 -63.1625 56.601 175.6355 175.7159 -64.9656 56.1409 53.3359 172.6544 -66.2391 -62.2939 57.0246 178.1311 -56.9253 64.1025 -175.9072 -179.4357 -58.4079 61.5824 64.4179 -174.5543 -54.564 53.8122 173.3596 -66.9866 178.3182 -62.1344 57.5194 -66.2857 53.2616 172.9154 177.1326 -62.8137 57.5542 53.8612 173.9149 -65.7172 -62.9462 57.1076 177.4754 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 7 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.04396 0.00016 0.00190 0.00231 0.00255 0.00351 0.00367 0.00403 0.00453 0.00465 0.00542 0.00864 0.00985 0.01190 0.01542 0.02278 0.02427 0.03446 0.03601 0.03983 0.04425 0.04545 0.04592 0.04650 0.04657 0.04675 0.04697 0.04722 0.04742 0.04761 0.04792 0.04797 0.04812 0.04839 0.05112 0.05413 0.05440 0.05529 0.05750 0.06123 0.06158 0.08112 0.10137 0.10425 0.11357 0.11944 0.11987 0.12003 0.12095 0.12214 0.12523 0.12696 0.13036 0.13211 0.13672 0.13995 0.14030 0.14081 0.14566 0.14738 0.14782 0.14982 0.15017 0.15691 0.15806 0.16775 0.17052 0.17127 0.18099 0.18241 0.18798 0.19899 0.22465 0.23533 0.23887 0.25718 0.27653 0.27706 0.28093 0.28260 0.30225 0.30913 0.32173 0.33102 0.33251 0.33288 0.33363 0.33405 0.33528 0.33608 0.33803 0.33922 0.33962 0.34096 0.34156 0.34311 0.34528 0.34617 0.34700 0.34785 0.35022 0.35050 0.35328 0.36219 0.37723 0.38160 0.38682 0.40520 0.47094 0.51011 0.58372 1.518229986e-14 0.00000000e+00 Linear search 1 2 0.00008754 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.74644 2.06130 2.05651 2.06153 2.03735 2.59949 2.57542 2.57039 3.05975 2.50081 2.46586 2.47656 2.68959 3.09924 3.10022 1.88492 2.91265 2.91549 2.90214 2.07153 2.07085 2.07554 2.06743 2.07594 2.07148 2.07646 2.06861 2.07062 2.90890 2.90854 2.91268 2.07195 2.06274 2.07628 2.07363 2.07627 2.06894 2.07528 2.06990 2.07320 1.91557 1.87862 1.91559 1.91765 1.91849 1.91753 2.31774 2.12030 1.84512 1.81637 2.57182 1.89496 2.23454 2.09351 1.95513 1.82055 1.98760 1.59703 2.69854 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-0.00002 0.00003 -0.00003 -0.00004 -0.00003 -0.00002 -0.00002 -0.00001 0.00004 -0.00001 0.00001 -0.00011 -0.00007 0.00005 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00006 -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 0.00001 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 2.74644 2.06130 2.05651 2.06153 2.03735 2.59949 2.57542 2.57039 3.05975 2.50081 2.46586 2.47656 2.68960 3.09923 3.10022 1.88492 2.91265 2.91549 2.90214 2.07153 2.07085 2.07554 2.06743 2.07594 2.07148 2.07646 2.06861 2.07062 2.90890 2.90854 2.91268 2.07195 2.06274 2.07628 2.07363 2.07627 2.06894 2.07528 2.06990 2.07320 1.91556 1.87862 1.91560 1.91765 1.91849 1.91753 2.31774 2.12031 1.84512 1.81637 2.57182 1.89496 2.23454 2.09351 1.95513 1.82055 1.98760 1.59704 2.69853 1.65716 1.95476 1.98434 1.81206 1.76752 2.17967 2.46321 1.81235 1.91499 1.91312 1.99517 1.87273 1.87540 1.88825 1.94245 1.95299 1.93441 1.87749 1.87812 1.87500 1.95918 1.92761 1.94641 1.87453 1.88191 1.87037 1.92894 1.95310 1.94790 1.87022 1.87694 1.88322 1.96957 1.92748 1.92172 1.89955 1.86101 1.88136 1.93870 1.96705 1.92719 1.87893 1.87523 1.87297 1.94815 1.93331 1.95080 1.87416 1.88004 1.87378 1.93273 1.95430 1.94513 1.87697 1.87561 1.87556 1.04806 -2.09390 3.13459 -0.00736 -1.06218 2.07905 3.13868 0.00750 0.00289 -3.12830 0.00185 -3.13940 3.13846 -0.00279 -0.00226 -3.13968 3.13341 -0.00401 3.13879 -1.27558 1.31300 0.00785 1.87667 -1.81794 -3.13987 0.00141 0.00059 3.13246 -0.00430 -3.13700 -0.00866 -2.00029 2.00501 -0.98226 1.07001 -3.09008 0.78501 2.83728 -1.32281 2.78588 -1.44504 0.67806 2.62321 -1.52953 0.54614 0.86786 2.99830 -1.20921 -1.15404 0.97641 3.05208 0.01041 -1.10554 0.99568 3.08820 3.10034 -1.08162 1.01089 1.07324 -3.10872 -1.01621 1.08522 -3.10658 -1.02879 -3.11946 -1.02807 1.04972 -1.10086 0.99053 3.06831 3.05903 -1.14132 0.97114 0.92940 3.01223 -1.15850 -1.08745 0.99538 3.10784 -0.98718 1.12299 -3.06582 -3.13327 -1.02309 1.07128 1.12480 -3.04821 -0.95384 0.94085 3.02833 -1.16610 3.11200 -1.08371 1.00505 -1.15919 0.92829 3.01705 3.08460 -1.10385 0.99767 0.94234 3.03707 -1.14459 -1.09492 0.99982 3.10134 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000723 0.000088 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.383477e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 9 14 14 14 15 15 15 16 16 16 17 17 17 27 27 27 28 28 28 29 29 29 30 30 30 5 11 12 13 3 4 5 7 8 6 7 9 10 14 27 10 15 16 17 18 19 20 21 22 23 24 25 26 28 29 30 31 32 33 34 35 36 37 38 39 1.4534 1.0908 1.0883 1.0909 1.0781 1.3756 1.3629 1.3602 1.6192 1.3234 1.3049 1.3105 1.4233 1.64 1.6406 0.9975 1.5413 1.5428 1.5357 1.0962 1.0958 1.0983 1.094 1.0985 1.0962 1.0988 1.0947 1.0957 1.5393 1.5391 1.5413 1.0964 1.0916 1.0987 1.0973 1.0987 1.0948 1.0982 1.0953 1.0971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 5 5 5 11 11 12 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 10 10 14 7 8 8 8 8 15 15 16 14 14 14 18 18 19 14 14 14 21 21 22 14 14 14 24 24 25 8 8 8 28 28 29 27 27 27 31 31 32 27 27 27 34 34 35 27 27 27 37 37 38 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 10 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 9 9 10 14 27 14 27 27 10 9 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 109.7542 107.6368 109.7554 109.8731 109.9215 109.8664 132.7969 121.4845 105.7177 104.0706 147.3543 108.5734 128.0298 119.9495 112.0207 104.3098 113.8809 91.503 154.6151 94.9484 111.9992 113.6941 103.8233 101.2714 124.8857 141.1326 103.8394 109.7209 109.6136 114.3148 107.2993 107.4525 108.189 111.2942 111.8982 110.8334 107.5725 107.6086 107.4296 112.2526 110.4441 111.5208 107.4024 107.8258 107.1642 110.5204 111.9041 111.6062 107.1557 107.5407 107.9004 112.8482 110.4367 110.1064 108.836 106.6281 107.7939 111.0792 112.7038 110.4198 107.6549 107.4429 107.3131 111.6207 110.7706 111.7724 107.3813 107.7186 107.3599 110.737 111.9731 111.4478 107.5424 107.4645 107.4618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 11 11 12 12 13 13 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 6 4 14 27 4 4 4 10 10 10 27 27 27 4 4 4 10 10 10 14 14 14 7 8 8 8 16 16 16 17 17 17 8 8 8 15 15 15 17 17 17 8 8 8 15 15 15 16 16 16 8 8 8 29 29 29 30 30 30 8 8 8 28 28 28 30 30 30 8 8 8 28 28 28 29 29 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 9 9 10 10 10 14 14 14 14 14 14 14 14 14 27 27 27 27 27 27 27 27 27 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 10 14 27 10 14 27 7 7 4 9 10 10 9 9 9 15 16 17 15 16 17 15 16 17 28 29 30 28 29 30 28 29 30 8 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 60.068 -119.9496 179.618 -0.3997 -60.8395 119.1429 179.833 0.4282 0.1649 -179.2398 0.1091 -179.8744 179.8235 -0.1601 -0.1287 -179.893 179.5325 -0.2317 179.8415 -73.0828 75.2311 0.4505 107.5263 -104.1598 -179.904 0.0811 0.0332 179.4834 -0.2423 -179.7394 -0.4957 -114.6072 114.8796 -56.2798 61.3068 -177.0488 44.9776 162.5641 -75.7915 159.6193 -82.7942 38.8502 150.299 -87.6354 31.2916 49.7245 171.79 -69.2829 -66.122 55.9436 174.8706 0.5931 -63.3426 57.0488 176.9408 177.6365 -61.9721 57.9199 61.4921 -178.1166 -58.2245 62.1782 -177.994 -58.9456 -178.7318 -58.904 60.1444 -63.0749 56.7529 175.8013 175.2696 -65.3928 55.642 53.2504 172.588 -66.3772 -62.3064 57.0312 178.066 -56.5617 64.3424 -175.6589 -179.5234 -58.6192 61.3794 64.4458 -174.65 -54.6514 53.9066 173.5103 -66.8124 178.3043 -62.092 57.5852 -66.4168 53.1869 172.8641 176.7343 -63.2461 57.1623 53.9918 174.0114 -65.5803 -62.7345 57.2851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 5 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 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 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this 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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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 H 1S|2S|3PX|3PY|3PZ|4 C 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 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 H 1S|2S|3PX|3PY|3PZ|12 H 1S|2S|3PX|3PY|3PZ|13 H 1S|2S|3PX|3PY|3PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|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 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 H 1S|2S|3PX|3PY|3PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|29 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|30 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ|36 H 1S|2S|3PX|3PY|3PZ|37 H 1S|2S|3PX|3PY|3PZ|38 H 1S|2S|3PX|3PY|3PZ|39 H 1S|2S|3PX|3PY|3PZ 1.99622 0.66101 0.60770 0.75221 0.75186 0.57216 0.15302 0.35389 0.34899 0.00681 0.01111 0.00549 0.01244 0.00600 1.99614 0.68096 0.75812 0.67926 0.63754 0.43255 0.21503 0.17257 0.39952 0.00478 0.00774 0.00751 0.01222 0.01665 0.52401 0.28002 0.00362 0.00567 0.00339 1.99700 0.68671 0.79360 0.67768 0.56908 0.50938 0.12506 0.11269 0.32031 0.00530 0.00754 0.00878 0.01749 0.00927 1.99700 0.78679 0.81310 0.81645 0.87495 0.72801 0.30679 0.31754 0.53360 0.00740 0.01008 0.01069 0.01826 0.01826 1.99731 0.84017 0.68859 0.88958 0.74870 0.83046 0.15049 0.39681 0.44308 0.00833 0.01576 0.00942 0.01211 0.02567 1.99741 0.80815 0.85894 0.80062 0.76339 0.84960 0.39954 0.33316 0.50431 0.00694 0.00904 0.00834 0.01618 0.01473 1.99726 0.53219 0.46161 0.42037 0.59293 0.32554 0.08385 0.16647 0.16391 0.01586 0.00873 0.01252 0.00982 0.01234 0.40194 0.30377 0.01697 0.00908 0.00284 0.53982 0.55532 0.00518 0.00237 0.00118 0.52596 0.28623 0.00247 0.00396 0.00454 0.52274 0.27842 0.00139 0.00679 0.00291 0.52594 0.28635 0.00280 0.00227 0.00590 1.99748 0.64025 0.66427 0.69258 0.69481 0.57372 0.21895 0.25080 0.26788 0.00951 0.00525 0.00781 0.00663 0.01052 1.99660 0.65107 0.70370 0.70242 0.68868 0.60118 0.34672 0.33437 0.28938 0.00797 0.00363 0.00907 0.00319 0.00875 1.99661 0.65028 0.69819 0.69207 0.70445 0.60045 0.31230 0.31483 0.34941 0.00586 0.00218 0.01091 0.00754 0.00606 1.99658 0.65108 0.69652 0.69793 0.70313 0.59817 0.29242 0.33101 0.33889 0.00608 0.00321 0.00970 0.00412 0.00954 0.52635 0.35626 0.00442 0.00467 0.00220 0.52627 0.35881 0.00596 0.00309 0.00241 0.52625 0.36452 0.00252 0.00444 0.00425 0.52644 0.35590 0.00226 0.00319 0.00608 0.52544 0.36110 0.00247 0.00432 0.00446 0.52683 0.36655 0.00600 0.00284 0.00259 0.52691 0.36777 0.00236 0.00406 0.00482 0.52771 0.35604 0.00221 0.00352 0.00577 0.52679 0.35447 0.00446 0.00450 0.00234 1.99751 0.64033 0.66426 0.65839 0.72880 0.57277 0.22249 0.19885 0.31713 0.00741 0.00597 0.00779 0.01028 0.00829 1.99659 0.65073 0.69235 0.70599 0.69938 0.59682 0.27652 0.34784 0.34213 0.00917 0.00544 0.00361 0.00557 0.00867 1.99658 0.65076 0.69961 0.69834 0.69647 0.60142 0.33205 0.29816 0.34257 0.01126 0.00191 0.00498 0.00873 0.00585 1.99659 0.65128 0.70227 0.69761 0.69469 0.59921 0.33075 0.30520 0.33162 0.01073 0.00249 0.00529 0.01041 0.00376 0.52649 0.35686 0.00285 0.00538 0.00308 0.52696 0.35545 0.00329 0.00525 0.00318 0.52653 0.36659 0.00223 0.00236 0.00665 0.52731 0.36344 0.00650 0.00226 0.00249 0.52578 0.36242 0.00236 0.00217 0.00672 0.52681 0.35223 0.00332 0.00514 0.00299 0.52665 0.36574 0.00257 0.00218 0.00646 0.52700 0.36367 0.00683 0.00223 0.00238 0.52599 0.35845 0.00267 0.00565 0.00298 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 C C H C N N N B H H H H H C C C C H H H H H H H H H C C C C H H H H H H H H H -0.238923 -0.020606 0.183296 0.160098 -0.238917 -0.056504 -0.370364 0.196594 0.265397 -0.103868 0.176843 0.187754 0.176741 -0.040463 -0.346729 -0.351139 -0.338381 0.106096 0.103472 0.098022 0.106138 0.102212 0.095191 0.094084 0.104749 0.107437 -0.040264 -0.340802 -0.348682 -0.341912 0.105340 0.105880 0.095642 0.097991 0.100552 0.109509 0.096393 0.097875 0.104248 -0.00000 5.6634 0.2983 -0.3844 5.6843 -103.2868 -102.1351 -101.2208 -8.9565 3.3545 0.8337 -1.0726 0.0791 0.9934 -8.9565 3.3545 0.8337 755.1826 640.8172 -260.2010 264.7321 238.1108 -97.1583 251.4067 213.8001 -85.3674 -7.4536 -5785.1332 -4134.9442 -1909.5957 -2148.7868 891.1775 -2081.8725 548.7130 848.0347 558.1334 -1701.1297 -1294.9719 -1004.6842 207.5475 291.8210 -690.4459 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 114 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 6.85D-02 7.00D-02. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 1.13D-02 2.74D-02. 114 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 2.27D-04 3.25D-03. 114 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 1.60D-06 1.72D-04. 114 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 7.94D-09 9.37D-06. 114 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 4.02D-11 6.45D-07. 79 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 1.78D-13 4.07D-08. 8 vectors produced by pass 7 Test12= 1.58D-14 1.00D-09 XBig12= 7.67D-16 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 771 with 120 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 179.633 4.273 174.354 -3.947 -12.708 145.007 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 6 6 1 6 7 7 7 5 1 1 1 1 1 6 6 6 6 1 1 1 1 1 1 1 1 1 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.000001225 0.000001838 -0.000000887 -0.000006759 0.000002041 0.000018356 -0.000000314 -0.000001574 -0.000006955 0.000007718 0.000002633 -0.000017217 0.000003246 0.000003092 0.000005053 -0.000004146 0.000002132 0.000018470 0.005978784 0.000880837 -0.000653725 0.002329487 -0.003254731 0.001149652 -0.010931446 -0.005479463 0.002554448 0.002624406 0.007870564 -0.003067423 -0.000000322 0.000001648 0.000000215 -0.000000776 0.000000715 0.000000352 -0.000000864 0.000001215 -0.000000070 -0.000019595 -0.000002851 0.000004604 -0.000002695 -0.000001961 -0.000015765 0.000009064 -0.000012200 0.000000061 0.000004542 -0.000010703 -0.000005591 -0.000002801 0.000009437 0.000003400 0.000006055 0.000002889 0.000005033 -0.000003490 -0.000001617 0.000001592 0.000000292 -0.000001476 -0.000002934 -0.000003212 0.000001464 -0.000005636 0.000005362 0.000004403 -0.000000007 0.000002978 -0.000001019 -0.000002820 0.000003616 -0.000003206 -0.000002380 -0.000003419 0.000006202 0.000003095 0.000025910 -0.000029451 -0.000000689 -0.000022072 -0.000007135 0.000005949 -0.000003609 0.000001250 0.000014845 -0.000002212 0.000010156 0.000009074 -0.000000422 0.000004901 -0.000002927 -0.000000902 0.000002386 -0.000001857 0.000004703 -0.000001928 0.000004742 0.000004544 -0.000002256 -0.000007020 -0.000002882 0.000006282 -0.000000117 -0.000002319 -0.000001519 0.000002717 -0.000002683 -0.000001514 0.000001123 0.000008186 -0.000004850 -0.000004707 -0.000000731 0.000003365 -0.000004052 0.010931446 0.001570521 6 -622.495866419 PT80948.500S 2021-03-11T12:42:31.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 14 15 16 17 27 28 29 30 C C C N N N B C C C C C C C C 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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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 H 1S|2S|3PX|3PY|3PZ|4 C 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 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 H 1S|2S|3PX|3PY|3PZ|12 H 1S|2S|3PX|3PY|3PZ|13 H 1S|2S|3PX|3PY|3PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|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 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 H 1S|2S|3PX|3PY|3PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|29 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|30 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ|36 H 1S|2S|3PX|3PY|3PZ|37 H 1S|2S|3PX|3PY|3PZ|38 H 1S|2S|3PX|3PY|3PZ|39 H 1S|2S|3PX|3PY|3PZ 1.99622 0.66118 0.60679 0.75229 0.75284 0.57356 0.15229 0.35314 0.34979 0.00679 0.01097 0.00554 0.01231 0.00609 1.99614 0.68132 0.75913 0.67791 0.63739 0.43497 0.21805 0.17088 0.39789 0.00479 0.00757 0.00754 0.01234 0.01654 0.52379 0.27717 0.00367 0.00563 0.00337 1.99700 0.68855 0.79615 0.67563 0.56263 0.51528 0.12375 0.11263 0.31429 0.00538 0.00757 0.00899 0.01804 0.00884 1.99700 0.78730 0.81365 0.81666 0.87296 0.72819 0.30607 0.31746 0.53181 0.00743 0.01020 0.01075 0.01825 0.01835 1.99731 0.84006 0.68580 0.89107 0.75097 0.83143 0.14680 0.39333 0.44094 0.00837 0.01583 0.00954 0.01191 0.02571 1.99734 0.80679 0.85463 0.80464 0.77867 0.83085 0.39257 0.33171 0.51069 0.00700 0.00874 0.00847 0.01663 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0.00259 0.52701 0.36973 0.00237 0.00406 0.00481 0.52776 0.35704 0.00222 0.00351 0.00578 0.52674 0.35467 0.00442 0.00454 0.00234 1.99750 0.64057 0.66338 0.65705 0.73025 0.57343 0.22235 0.19597 0.31967 0.00733 0.00598 0.00792 0.01026 0.00826 1.99659 0.65098 0.69266 0.70593 0.69868 0.59595 0.27787 0.34819 0.33987 0.00919 0.00547 0.00361 0.00558 0.00865 1.99658 0.65094 0.69898 0.69898 0.69609 0.60045 0.33170 0.29938 0.34140 0.01130 0.00190 0.00498 0.00867 0.00591 1.99659 0.65148 0.70129 0.69784 0.69460 0.59890 0.32960 0.30673 0.33238 0.01084 0.00246 0.00524 0.01049 0.00372 0.52636 0.35750 0.00281 0.00541 0.00309 0.52705 0.35686 0.00330 0.00521 0.00320 0.52671 0.36913 0.00223 0.00236 0.00665 0.52745 0.36557 0.00649 0.00227 0.00250 0.52598 0.36470 0.00236 0.00217 0.00671 0.52688 0.35322 0.00334 0.00511 0.00300 0.52663 0.36673 0.00257 0.00218 0.00646 0.52724 0.36628 0.00681 0.00224 0.00239 0.52607 0.36025 0.00268 0.00565 0.00298 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 C C H C N N N B H H H H H C C C C H H H H H H H H H C C C C H H H H H H H H H -0.239802 -0.022438 0.186373 0.165275 -0.236083 -0.049073 -0.363751 0.220827 0.287266 -0.152354 0.179166 0.189339 0.179297 -0.041138 -0.345060 -0.349782 -0.338219 0.105740 0.099091 0.096154 0.105244 0.100138 0.092145 0.092028 0.103690 0.107282 -0.039932 -0.339206 -0.347280 -0.342160 0.104822 0.104382 0.092922 0.095730 0.098081 0.108445 0.095427 0.095046 0.102367 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 54 55 56 57 58 59 60 61 62 63 O O O O O V V V V V -0.378233 -0.370166 -0.356105 -0.334104 -0.313220 0.047175 0.112353 0.115978 0.157710 0.177406 1.287749 1.467125 1.365504 1.440681 1.362066 2.018006 1.548068 1.355871 0.989156 0.981430 6.181833030095D+02 6.2277 0.8018 -0.5989 6.3076 -105.9467 -103.5060 -101.9697 -10.7747 4.1233 1.1957 -2.1392 0.3014 1.8378 -10.7747 4.1233 1.1957 769.6888 647.3507 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AuxInfo=1/0/N:15,16,17,28,29,30,1,2,4,14,27,8,7,6,5/E:(1,2,3,4,5,6)(10,11)/CRV:8.3,9.3,12.4,14.2/rA:39nCC3HC3NN2NB4HHHHHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s8;s1;s1;s1;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s8;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:1.5869,-.2201,-.0403;-.3099,-1.7642,.614;.3359,-2.5815,.892;-1.6768,-1.6096,.6192;.1933,-.584,.1542;-.7625,.2866,-.1281;-1.8684,-.3452,.1559;-3.1218,-2.2657,.9404;-3.1689,-.4659,.2634;-3.8678,-1.1219,.5393;2.0489,-.9001,-.7572;1.6112,.797,-.4265;2.1168,-.2678,.912;-3.5357,-3.4091,-.1601;-3.5076,-2.802,-1.5765;-2.5019,-4.554,-.1311;-4.9299,-4.0166,.0531;-4.2521,-2.0044,-1.6826;-2.528,-2.3746,-1.8187;-3.7293,-3.5662,-2.3336;-2.4707,-5.0595,.8386;-2.7464,-5.311,-.8886;-1.492,-4.1895,-.3522;-5.1766,-4.7103,-.7626;-4.99,-4.583,.9879;-5.7071,-3.2446,.0765;-3.4741,-2.3331,2.5412;-4.9845,-2.2449,2.8251;-2.9278,-3.6333,3.1575;-2.8169,-1.1499,3.2787;-5.4143,-1.3333,2.3934;-5.539,-3.0948,2.4232;-5.17,-2.2158,3.9076;-1.8563,-3.7574,2.9556;-3.0583,-3.6323,4.2484;-3.4447,-4.5161,2.7674;-3.0936,-1.1521,4.3415;-1.7237,-1.1879,3.222;-3.1352,-.1881,2.8576; Gaussian 16 GINC-IRENE3687 ZOUBRITL MeQHBtBu TS1 rough ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.94879999999995 AuxInfo=1/0/N:15,16,17,28,29,30,1,2,4,14,27,8,7,6,5/E:(1,2,3,4,5,6)(10,11)/CRV:8.3,9.3,12.4,14.2/rA:39nCC3HC3NN2NB4HHHHHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s8;s1;s1;s1;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s8;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:1.5869,-.2201,-.0403;-.3099,-1.7642,.614;.3359,-2.5815,.892;-1.6768,-1.6096,.6192;.1933,-.584,.1542;-.7625,.2866,-.1281;-1.8684,-.3452,.1559;-3.1218,-2.2657,.9404;-3.1689,-.4659,.2634;-3.8678,-1.1219,.5393;2.0489,-.9001,-.7572;1.6112,.797,-.4265;2.1168,-.2678,.912;-3.5357,-3.4091,-.1601;-3.5076,-2.802,-1.5765;-2.5019,-4.554,-.1311;-4.9299,-4.0166,.0531;-4.2521,-2.0044,-1.6826;-2.528,-2.3746,-1.8187;-3.7293,-3.5662,-2.3336;-2.4707,-5.0595,.8386;-2.7464,-5.311,-.8886;-1.492,-4.1895,-.3522;-5.1766,-4.7103,-.7626;-4.99,-4.583,.9879;-5.7071,-3.2446,.0765;-3.4741,-2.3331,2.5412;-4.9845,-2.2449,2.8251;-2.9278,-3.6333,3.1575;-2.8169,-1.1499,3.2787;-5.4143,-1.3333,2.3934;-5.539,-3.0948,2.4232;-5.17,-2.2159,3.9076;-1.8563,-3.7574,2.9556;-3.0583,-3.6323,4.2484;-3.4447,-4.5161,2.7674;-3.0936,-1.1521,4.3415;-1.7237,-1.1879,3.222;-3.1352,-.1881,2.8576; MeQHBtBu TS1 rough Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 9 14 14 14 15 15 15 16 16 16 17 17 17 27 27 27 28 28 28 29 29 29 30 30 30 5 11 12 13 3 4 5 7 8 6 7 9 10 14 27 10 15 16 17 18 19 20 21 22 23 24 25 26 28 29 30 31 32 33 34 35 36 37 38 39 1.4534 1.0908 1.0883 1.0909 1.0781 1.3756 1.3629 1.3602 1.6192 1.3234 1.3049 1.3105 1.4233 1.64 1.6406 0.9975 1.5413 1.5428 1.5357 1.0962 1.0958 1.0983 1.094 1.0985 1.0962 1.0988 1.0947 1.0957 1.5393 1.5391 1.5413 1.0964 1.0916 1.0987 1.0973 1.0987 1.0948 1.0982 1.0953 1.0971 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 5 5 5 11 11 12 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 10 10 14 7 8 8 8 8 15 15 16 14 14 14 18 18 19 14 14 14 21 21 22 14 14 14 24 24 25 8 8 8 28 28 29 27 27 27 31 31 32 27 27 27 34 34 35 27 27 27 37 37 38 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 10 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 9 9 10 14 27 14 27 27 10 9 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 109.7542 107.6368 109.7554 109.8731 109.9215 109.8664 132.7969 121.4845 105.7177 104.0706 147.3543 108.5734 128.0298 119.9495 112.0207 104.3098 113.8809 91.503 154.6151 94.9484 111.9992 113.6941 103.8233 101.2714 124.8857 141.1326 103.8394 109.7209 109.6136 114.3148 107.2993 107.4525 108.189 111.2942 111.8982 110.8334 107.5725 107.6086 107.4296 112.2526 110.4441 111.5208 107.4024 107.8258 107.1642 110.5204 111.9041 111.6062 107.1557 107.5407 107.9004 112.8482 110.4367 110.1064 108.836 106.6281 107.7939 111.0792 112.7038 110.4198 107.6549 107.4429 107.3131 111.6207 110.7706 111.7724 107.3813 107.7186 107.3599 110.737 111.9731 111.4478 107.5424 107.4645 107.4618 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 11 11 12 12 13 13 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 6 4 14 27 4 4 4 10 10 10 27 27 27 4 4 4 10 10 10 14 14 14 7 8 8 8 16 16 16 17 17 17 8 8 8 15 15 15 17 17 17 8 8 8 15 15 15 16 16 16 8 8 8 29 29 29 30 30 30 8 8 8 28 28 28 30 30 30 8 8 8 28 28 28 29 29 29 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 9 9 10 10 10 14 14 14 14 14 14 14 14 14 27 27 27 27 27 27 27 27 27 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 10 14 27 10 14 27 7 7 4 9 10 10 9 9 9 15 16 17 15 16 17 15 16 17 28 29 30 28 29 30 28 29 30 8 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 60.068 -119.9496 179.618 -0.3997 -60.8395 119.1429 179.833 0.4282 0.1649 -179.2398 0.1091 -179.8744 179.8235 -0.1601 -0.1287 -179.893 179.5325 -0.2317 179.8415 -73.0828 75.2311 0.4505 107.5263 -104.1598 -179.904 0.0811 0.0332 179.4834 -0.2423 -179.7394 -0.4957 -114.6072 114.8796 -56.2798 61.3068 -177.0488 44.9776 162.5641 -75.7915 159.6193 -82.7942 38.8502 150.299 -87.6354 31.2916 49.7245 171.79 -69.2829 -66.122 55.9436 174.8706 0.5931 -63.3426 57.0488 176.9408 177.6365 -61.9721 57.9199 61.4921 -178.1166 -58.2245 62.1782 -177.994 -58.9456 -178.7318 -58.904 60.1444 -63.0749 56.7529 175.8013 175.2696 -65.3928 55.642 53.2504 172.588 -66.3772 -62.3064 57.0312 178.066 -56.5617 64.3424 -175.6589 -179.5234 -58.6192 61.3794 64.4458 -174.65 -54.6514 53.9066 173.5103 -66.8124 178.3043 -62.092 57.5852 -66.4168 53.1869 172.8641 176.7343 -63.2461 57.1623 53.9918 174.0114 -65.5803 -62.7345 57.2851 177.6934 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.04317 0.00027 0.00184 0.00255 0.00261 0.00352 0.00392 0.00445 0.00464 0.00480 0.00548 0.00918 0.01059 0.01193 0.01583 0.02383 0.02620 0.03509 0.03619 0.03982 0.04461 0.04552 0.04599 0.04659 0.04663 0.04681 0.04707 0.04730 0.04753 0.04780 0.04791 0.04808 0.04833 0.04863 0.05178 0.05416 0.05479 0.05641 0.05777 0.06127 0.06150 0.08756 0.10074 0.10498 0.11371 0.11935 0.11959 0.11988 0.12080 0.12113 0.12500 0.12683 0.13008 0.13213 0.13687 0.13979 0.14059 0.14094 0.14523 0.14726 0.14777 0.15031 0.15086 0.15684 0.15784 0.16748 0.17036 0.17122 0.18116 0.18331 0.18661 0.19966 0.22500 0.23473 0.23903 0.25975 0.27618 0.27682 0.28085 0.28233 0.30132 0.30872 0.32102 0.33092 0.33198 0.33235 0.33313 0.33356 0.33482 0.33566 0.33778 0.33903 0.33927 0.34108 0.34136 0.34289 0.34474 0.34563 0.34673 0.34762 0.35041 0.35112 0.35372 0.36235 0.37614 0.37987 0.38681 0.40577 0.47608 0.50783 0.58486 R12 R16 A19 R13 A18 1 0.66238 -0.57252 0.23267 0.20229 -0.17876 A26 A11 A27 D42 D49 Angle between quadratic step and forces= 74.38 degrees. 1 2 0.00004078 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.74644 2.06130 2.05651 2.06153 2.03735 2.59949 2.57542 2.57039 3.05975 2.50081 2.46586 2.47656 2.68959 3.09924 3.10022 1.88492 2.91265 2.91549 2.90214 2.07153 2.07085 2.07554 2.06743 2.07594 2.07148 2.07646 2.06861 2.07062 2.90890 2.90854 2.91268 2.07195 2.06274 2.07628 2.07363 2.07627 2.06894 2.07528 2.06990 2.07320 1.91557 1.87862 1.91559 1.91765 1.91849 1.91753 2.31774 2.12030 1.84512 1.81637 2.57182 1.89496 2.23454 2.09351 1.95513 1.82055 1.98760 1.59703 2.69854 1.65716 1.95476 1.98434 1.81206 1.76752 2.17967 2.46323 1.81234 1.91499 1.91312 1.99517 1.87273 1.87540 1.88825 1.94245 1.95299 1.93441 1.87749 1.87812 1.87500 1.95918 1.92761 1.94641 1.87453 1.88191 1.87037 1.92894 1.95310 1.94790 1.87022 1.87694 1.88322 1.96957 1.92748 1.92172 1.89955 1.86101 1.88136 1.93870 1.96705 1.92719 1.87893 1.87523 1.87297 1.94815 1.93331 1.95080 1.87416 1.88004 1.87378 1.93273 1.95430 1.94513 1.87697 1.87561 1.87556 1.04838 -2.09352 3.13492 -0.00698 -1.06185 2.07944 3.13868 0.00747 0.00288 -3.12833 0.00190 -3.13940 3.13851 -0.00279 -0.00225 -3.13972 3.13343 -0.00404 3.13883 -1.27554 1.31303 0.00786 1.87669 -1.81793 -3.13992 0.00141 0.00058 3.13258 -0.00423 -3.13704 -0.00865 -2.00027 2.00503 -0.98227 1.07000 -3.09009 0.78501 2.83728 -1.32281 2.78588 -1.44503 0.67806 2.62321 -1.52953 0.54614 0.86786 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0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00014 -0.00017 -0.00014 -0.00017 -0.00014 -0.00017 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00003 -0.00000 -0.00001 0.00003 -0.00002 0.00002 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00000 0.00002 -0.00000 0.00001 -0.00008 -0.00004 0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00004 -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 0.00001 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 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.74644 2.06130 2.05651 2.06153 2.03735 2.59949 2.57542 2.57039 3.05975 2.50081 2.46586 2.47656 2.68959 3.09923 3.10022 1.88492 2.91265 2.91549 2.90214 2.07153 2.07085 2.07554 2.06743 2.07594 2.07148 2.07646 2.06861 2.07062 2.90890 2.90854 2.91268 2.07195 2.06274 2.07628 2.07363 2.07627 2.06894 2.07528 2.06990 2.07320 1.91557 1.87862 1.91560 1.91765 1.91849 1.91753 2.31774 2.12031 1.84512 1.81637 2.57182 1.89496 2.23454 2.09351 1.95513 1.82055 1.98760 1.59703 2.69854 1.65716 1.95476 1.98434 1.81206 1.76752 2.17967 2.46322 1.81235 1.91499 1.91312 1.99517 1.87273 1.87540 1.88825 1.94245 1.95299 1.93441 1.87749 1.87812 1.87500 1.95918 1.92761 1.94641 1.87453 1.88191 1.87037 1.92894 1.95310 1.94790 1.87022 1.87694 1.88322 1.96958 1.92748 1.92172 1.89955 1.86101 1.88136 1.93870 1.96705 1.92719 1.87893 1.87523 1.87297 1.94815 1.93331 1.95080 1.87416 1.88004 1.87378 1.93272 1.95430 1.94513 1.87697 1.87561 1.87556 1.04825 -2.09368 3.13478 -0.00714 -1.06199 2.07927 3.13868 0.00750 0.00288 -3.12830 0.00188 -3.13940 3.13849 -0.00279 -0.00225 -3.13969 3.13341 -0.00403 3.13880 -1.27557 1.31301 0.00786 1.87667 -1.81794 -3.13990 0.00141 0.00059 3.13250 -0.00427 -3.13701 -0.00866 -2.00028 2.00502 -0.98227 1.07001 -3.09009 0.78501 2.83728 -1.32282 2.78588 -1.44504 0.67806 2.62321 -1.52953 0.54614 0.86786 2.99831 -1.20921 -1.15403 0.97641 3.05208 0.01039 -1.10554 0.99568 3.08819 3.10034 -1.08162 1.01089 1.07324 -3.10872 -1.01621 1.08521 -3.10658 -1.02880 -3.11946 -1.02807 1.04972 -1.10087 0.99052 3.06831 3.05903 -1.14132 0.97114 0.92940 3.01223 -1.15850 -1.08745 0.99538 3.10784 -0.98718 1.12300 -3.06582 -3.13326 -1.02309 1.07128 1.12480 -3.04821 -0.95384 0.94085 3.02833 -1.16610 3.11200 -1.08371 1.00505 -1.15919 0.92829 3.01705 3.08460 -1.10385 0.99768 0.94234 3.03707 -1.14459 -1.09492 0.99982 3.10134 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000317 0.000041 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.179117e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 9 14 14 14 15 15 15 16 16 16 17 17 17 27 27 27 28 28 28 29 29 29 30 30 30 5 11 12 13 3 4 5 7 8 6 7 9 10 14 27 10 15 16 17 18 19 20 21 22 23 24 25 26 28 29 30 31 32 33 34 35 36 37 38 39 1.4534 1.0908 1.0883 1.0909 1.0781 1.3756 1.3629 1.3602 1.6192 1.3234 1.3049 1.3105 1.4233 1.64 1.6406 0.9975 1.5413 1.5428 1.5357 1.0962 1.0958 1.0983 1.094 1.0985 1.0962 1.0988 1.0947 1.0957 1.5393 1.5391 1.5413 1.0964 1.0916 1.0987 1.0973 1.0987 1.0948 1.0982 1.0953 1.0971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 5 5 5 11 11 12 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 10 10 14 7 8 8 8 8 15 15 16 14 14 14 18 18 19 14 14 14 21 21 22 14 14 14 24 24 25 8 8 8 28 28 29 27 27 27 31 31 32 27 27 27 34 34 35 27 27 27 37 37 38 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 10 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 9 9 10 14 27 14 27 27 10 9 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 109.7542 107.6368 109.7554 109.8731 109.9215 109.8664 132.7969 121.4845 105.7177 104.0706 147.3543 108.5734 128.0298 119.9495 112.0207 104.3098 113.8809 91.503 154.6151 94.9484 111.9992 113.6941 103.8233 101.2714 124.8857 141.1326 103.8394 109.7209 109.6136 114.3148 107.2993 107.4525 108.189 111.2942 111.8982 110.8334 107.5725 107.6086 107.4296 112.2526 110.4441 111.5208 107.4024 107.8258 107.1642 110.5204 111.9041 111.6062 107.1557 107.5407 107.9004 112.8482 110.4367 110.1064 108.836 106.6281 107.7939 111.0792 112.7038 110.4198 107.6549 107.4429 107.3131 111.6207 110.7706 111.7724 107.3813 107.7186 107.3599 110.737 111.9731 111.4478 107.5424 107.4645 107.4618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 11 11 12 12 13 13 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 6 4 14 27 4 4 4 10 10 10 27 27 27 4 4 4 10 10 10 14 14 14 7 8 8 8 16 16 16 17 17 17 8 8 8 15 15 15 17 17 17 8 8 8 15 15 15 16 16 16 8 8 8 29 29 29 30 30 30 8 8 8 28 28 28 30 30 30 8 8 8 28 28 28 29 29 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 9 9 10 10 10 14 14 14 14 14 14 14 14 14 27 27 27 27 27 27 27 27 27 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 10 14 27 10 14 27 7 7 4 9 10 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178.3043 -62.092 57.5852 -66.4168 53.1869 172.8641 176.7343 -63.2461 57.1623 53.9918 174.0114 -65.5803 -62.7345 57.2851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2.531822 0.000000 2.830282 1.078122 0.000000 3.607928 1.375589 2.251615 0.000000 1.453353 1.362855 2.134123 2.182966 0.000000 2.404982 2.227364 3.236190 2.233811 1.323372 0.000000 3.463053 2.156884 3.225152 1.360194 2.075487 1.304878 0.000000 5.226637 2.874846 3.472410 1.619150 3.799480 3.636192 2.423791 0.000000 4.771781 3.159477 4.141792 1.913412 3.366077 2.551504 1.310537 1.923481 0.000000 5.559014 3.616185 4.463848 2.246086 4.114661 3.474485 2.178993 1.423268 0.997458 0.000000 1.090793 2.861968 2.912296 4.034664 2.091336 3.115750 4.060345 5.610933 5.334352 6.061126 0.000000 1.088260 3.366476 3.844415 4.206689 2.062753 2.446217 3.708246 5.800839 4.991995 5.885090 1.783592 0.000000 1.090916 2.866553 2.919865 4.034582 2.091443 3.111224 4.057045 5.606766 5.329071 6.056777 1.786294 1.783619 0.000000 6.035248 3.702759 4.096394 2.702008 4.688821 4.620547 3.502449 1.640045 2.996067 2.414718 6.151297 6.652239 6.554994 0.000000 5.914360 4.012580 4.573224 3.097573 4.648845 4.378700 3.424066 2.602180 2.992925 2.725669 5.929813 6.362174 6.652021 1.541307 0.000000 5.958909 3.625319 3.604183 3.148493 4.806865 5.143588 4.265852 2.601675 4.160902 3.754267 5.869596 6.755575 6.386871 1.542811 2.483972 0.000000 7.542597 5.170358 5.521935 4.086205 6.167701 5.993148 4.781533 2.668783 3.969042 3.121552 7.685879 8.135551 8.027974 1.535745 2.480721 2.493588 0.000000 6.322506 4.568691 5.292530 3.476554 5.015290 4.454487 3.437317 2.868082 2.706914 2.421437 6.463563 6.618416 7.093031 2.191911 1.096207 3.459865 2.742477 0.000000 4.973588 3.348226 3.948711 2.693151 3.808432 3.613457 2.907304 2.824325 2.896367 2.987351 4.924286 5.397226 5.785323 2.199179 1.095847 2.756503 3.459607 1.768590 0.000000 6.687088 4.860850 5.281975 4.093908 5.519933 5.339524 4.476116 3.574806 4.082976 3.774580 6.555925 7.155102 7.455926 2.187715 1.098330 2.707924 2.709317 1.771002 1.768685 0.000000 6.376230 3.946988 3.744342 3.546876 5.253124 5.695026 4.801442 2.870540 4.681890 4.188891 6.346171 7.249930 6.634119 2.203535 3.464765 1.094039 2.784342 4.343250 3.778018 3.725131 0.000000 6.739058 4.557950 4.485695 4.137431 5.663425 5.987324 5.149923 3.572182 4.998141 4.565704 6.516798 7.517377 7.233825 2.184273 2.710712 1.098540 2.707381 3.719052 3.087976 2.469443 1.767091 0.000000 5.033204 2.865899 2.734010 2.762959 4.012043 4.540737 3.896018 2.833465 4.130003 3.981223 4.849960 5.873767 5.477416 2.196059 2.736243 1.096181 3.466068 3.763387 2.553049 3.052832 1.769966 1.766111 0.000000 8.150375 5.853184 6.136532 4.875723 6.833977 6.697484 5.553605 3.619216 4.806145 4.035452 8.168572 8.747464 8.702594 2.179218 2.662685 2.752718 1.098818 3.003875 3.685937 2.423144 3.163537 2.506512 3.743835 0.000000 7.959096 5.476193 5.690337 4.467023 6.599509 6.544458 5.328769 2.976976 4.559827 3.666058 8.133561 8.632543 8.314682 2.193419 3.456273 2.728316 1.094659 3.784889 4.337661 3.695302 2.568333 3.014124 3.766547 1.765014 0.000000 7.897086 5.622346 6.133739 4.383107 6.473051 6.079542 4.811366 2.896315 3.768175 2.846653 8.145402 8.375310 8.412757 2.190522 2.786828 3.468593 1.095725 2.598043 3.802028 3.134275 3.788064 3.737287 4.341008 1.770238 1.770938 0.000000 6.061573 3.748329 4.159060 2.729103 4.712440 4.619592 3.495717 1.640565 2.961108 2.372744 6.590657 6.668245 6.178886 2.908425 4.144538 3.608203 3.338371 4.307476 4.461586 5.034844 3.367412 4.600203 3.968322 4.411946 3.126173 3.448545 0.000000 7.449350 5.193395 5.670647 4.026199 6.058179 5.740600 4.521465 2.649927 3.608808 2.780845 8.006835 7.957949 7.615606 3.516519 4.676107 4.498250 3.290313 4.573165 5.255056 5.471137 4.264681 5.310542 5.106331 4.357392 2.973566 3.012755 1.539321 0.000000 6.500614 4.100736 4.109757 3.478967 5.297064 5.554178 4.576436 2.612231 4.297287 3.747828 6.896555 7.285282 6.466610 3.380278 4.841318 3.441488 3.713884 5.275788 5.148443 5.549648 2.760468 4.383903 3.832611 4.645901 3.140353 4.167580 1.539135 2.503657 0.000000 5.592279 3.709828 4.205477 2.929857 4.375381 4.229647 3.361420 2.608764 3.111858 2.934202 6.326687 6.093207 5.542675 4.176835 5.174916 4.828441 4.804955 5.234930 5.250376 6.178080 4.621612 5.889550 4.917177 5.880220 4.664366 4.795368 1.541323 2.470438 2.488883 0.000000 7.495209 5.422766 6.072611 4.146445 6.084450 5.533600 4.307704 2.869863 3.214195 2.423649 8.112506 7.864303 7.749036 3.789299 4.642542 5.022771 3.593364 4.291302 5.211195 5.492710 4.996729 5.806200 5.575071 4.628331 3.565990 3.017835 2.187623 1.096427 3.472303 2.750197 0.000000 8.069138 5.690965 6.092803 4.514080 6.656718 6.384182 5.116123 2.954495 4.146498 3.199146 8.515148 8.625116 8.299875 3.284126 4.495556 4.228182 2.614957 4.438776 5.251478 5.111144 3.973101 4.866004 5.027891 3.590287 2.139164 2.357463 2.204096 1.091553 2.765480 3.453202 1.766235 0.000000 8.076194 5.888336 6.288298 4.835701 6.746585 6.478835 5.336292 3.605877 4.510817 3.773396 8.695094 8.593442 8.115855 4.543305 5.760520 5.375619 4.261244 5.669088 6.308420 6.546151 4.979149 6.201465 5.964056 5.294681 3.763075 4.003102 2.181024 1.098722 2.756749 2.658752 1.769620 1.764226 0.000000 5.774403 3.442007 3.232192 3.178687 4.703088 5.201859 4.413820 2.808555 4.450287 4.102548 6.099187 6.648716 5.669191 3.556598 4.917333 3.252596 4.235458 5.506917 5.015722 5.614288 2.560250 4.240820 3.355813 5.075220 3.791252 4.835429 2.194913 3.477063 1.097319 2.797535 4.341831 3.779517 3.776658 0.000000 7.184301 4.924674 4.887760 4.378491 6.052068 6.307318 5.382396 3.579814 5.091095 4.551452 7.655379 7.954783 7.016681 4.439924 5.900985 4.509911 4.609954 6.265203 6.218754 6.616435 3.742856 5.413363 4.891799 5.546151 3.907214 4.957017 2.185296 2.767874 1.098717 2.676072 3.778574 3.126436 2.565543 1.769635 0.000000 7.187200 4.694376 4.642484 4.023442 5.960303 6.216425 5.167352 2.916656 4.769765 4.082230 7.461778 7.999552 7.240274 3.131178 4.670360 3.048263 3.134183 5.173353 5.143819 5.196478 2.228095 3.806080 3.694863 3.936804 2.357790 3.738527 2.194920 2.744565 1.094835 3.462228 3.761599 2.554349 3.093208 1.770321 1.767393 0.000000 6.478804 4.692237 5.069834 4.008957 5.353423 5.242145 4.435221 3.578871 4.136072 3.880340 7.246017 6.976197 6.300106 5.055075 6.157636 5.650396 5.474324 6.193408 6.305686 7.126604 5.284533 6.691146 5.815676 6.561390 5.158896 5.422160 2.186409 2.658792 2.754265 1.098193 3.035368 3.665315 2.373083 3.199832 2.482287 3.730639 0.000000 4.747553 3.022003 3.407806 2.637166 3.667545 3.784294 3.183108 2.884827 3.370941 3.434920 5.490862 5.326652 4.575200 4.433479 5.367848 4.814524 5.322014 5.578071 5.240586 6.367379 4.607424 5.911336 4.673216 6.340937 5.214099 5.476539 2.199743 3.450712 2.726571 1.095345 3.785240 4.339504 3.661134 2.586681 2.968181 3.774338 1.769447 0.000000 5.540444 3.936963 4.651905 3.026217 4.306258 3.843044 2.988102 2.827061 2.609249 2.604492 6.359891 5.855237 5.601363 4.431910 5.160703 5.328636 5.073875 5.015991 5.197782 6.221996 5.314961 6.358460 5.386536 6.141987 5.123612 4.867463 2.194516 2.766116 3.464478 1.097090 2.592535 3.796894 3.058602 3.792738 3.715269 4.340006 1.769972 1.767645 0.000000 0.8260678 0.4222482 0.3470129 1 -622.495866419 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 6.81D+01 2.75D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 8.69D+00 7.19D-01. 117 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 1.39D-01 3.50D-02. 117 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 1.05D-03 3.68D-03. 117 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 5.70D-06 2.35D-04. 117 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 2.26D-08 1.21D-05. 75 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 9.96D-11 7.12D-07. 9 vectors produced by pass 7 Test12= 1.58D-14 1.00D-09 XBig12= 4.02D-13 5.09D-08. 3 vectors produced by pass 8 Test12= 1.58D-14 1.00D-09 XBig12= 1.52D-15 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 5.63D-15 Solved reduced A of dimension 789 with 120 vectors. Isotropic polarizability for W= 0.000000 169.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 54 55 56 57 58 59 60 61 62 63 O O O O O V V V V V -0.378233 -0.370166 -0.356105 -0.334104 -0.313220 0.047175 0.112353 0.115978 0.157710 0.177406 1.287749 1.467125 1.365504 1.440681 1.362066 2.018006 1.548069 1.355871 0.989156 0.981430 6.181833039914D+02 PT49831.400S 2021-03-11T12:55:40.000 -10.31149 -10.26552 -10.26478 -10.26318 -10.26288 -10.26169 -10.26154 -10.26063 -10.25886 -6.81032 -1.23449 -1.04320 -0.93216 -0.88604 -0.87370 -0.86216 -0.76654 -0.76474 -0.75721 -0.75343 -0.74953 -0.71139 -0.66298 -0.63153 -0.61244 -0.60607 -0.58353 -0.55891 -0.53262 -0.52589 -0.51885 -0.51240 -0.50639 -0.50204 -0.49592 -0.48964 -0.46715 -0.45946 -0.44711 -0.44569 -0.43892 -0.43190 -0.42658 -0.42343 -0.39677 -0.39554 -0.39264 -0.38088 -0.37823 -0.37017 -0.35611 -0.33410 -0.31322 0.04718 0.11235 0.11598 0.15771 0.17741 0.19851 0.19909 0.20422 0.21022 0.21504 0.22792 0.22891 0.23749 0.23913 0.24193 0.24642 0.25416 0.25564 0.26632 0.26655 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0.14326 -0.25692 0.01871 -0.00272 -0.00219 0.00041 -0.00067 -0.00030 -0.00086 -0.00057 -0.00074 0.00213 -0.00020 0.00015 -0.00071 -0.00115 -0.00021 -0.00119 0.00014 0.00023 -0.00061 0.00015 -0.00039 -0.00132 -0.00087 -0.00199 0.00037 -0.00201 0.00180 -0.00063 -0.00112 0.00024 -0.00026 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 3 H 1S 2S 3PX 3PY 3PZ 4 C 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 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 8 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 9 H 1S 2S 3PX 3PY 3PZ 10 H 1S 2S 3PX 3PY 3PZ 11 H 1S 2S 3PX 3PY 3PZ 12 H 1S 2S 3PX 3PY 3PZ 13 H 1S 2S 3PX 3PY 3PZ 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 16 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 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 H 1S 2S 3PX 3PY 3PZ 25 H 1S 2S 3PX 3PY 3PZ 26 H 1S 2S 3PX 3PY 3PZ 27 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 28 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 29 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 30 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 31 H 1S 2S 3PX 3PY 3PZ 32 H 1S 2S 3PX 3PY 3PZ 33 H 1S 2S 3PX 3PY 3PZ 34 H 1S 2S 3PX 3PY 3PZ 35 H 1S 2S 3PX 3PY 3PZ 36 H 1S 2S 3PX 3PY 3PZ 37 H 1S 2S 3PX 3PY 3PZ 38 H 1S 2S 3PX 3PY 3PZ 39 H 1S 2S 3PX 3PY 3PZ 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 H 1S|2S|3PX|3PY|3PZ|4 C 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 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 H 1S|2S|3PX|3PY|3PZ|12 H 1S|2S|3PX|3PY|3PZ|13 H 1S|2S|3PX|3PY|3PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|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 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 H 1S|2S|3PX|3PY|3PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|29 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|30 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ|36 H 1S|2S|3PX|3PY|3PZ|37 H 1S|2S|3PX|3PY|3PZ|38 H 1S|2S|3PX|3PY|3PZ|39 H 1S|2S|3PX|3PY|3PZ 1.99622 0.66118 0.60679 0.75229 0.75284 0.57356 0.15229 0.35314 0.34979 0.00679 0.01097 0.00554 0.01231 0.00609 1.99614 0.68132 0.75913 0.67791 0.63739 0.43497 0.21805 0.17088 0.39789 0.00479 0.00757 0.00754 0.01234 0.01654 0.52379 0.27717 0.00367 0.00563 0.00337 1.99700 0.68855 0.79615 0.67563 0.56263 0.51528 0.12375 0.11263 0.31429 0.00538 0.00757 0.00899 0.01804 0.00884 1.99700 0.78730 0.81365 0.81666 0.87296 0.72819 0.30607 0.31746 0.53181 0.00743 0.01020 0.01075 0.01825 0.01835 1.99731 0.84006 0.68580 0.89107 0.75097 0.83143 0.14680 0.39333 0.44094 0.00837 0.01583 0.00954 0.01191 0.02571 1.99734 0.80679 0.85463 0.80464 0.77867 0.83085 0.39257 0.33171 0.51069 0.00700 0.00874 0.00847 0.01663 0.01501 1.99723 0.52908 0.45447 0.43235 0.59028 0.31186 0.08351 0.16303 0.15908 0.01582 0.00823 0.01227 0.01033 0.01162 0.39767 0.28370 0.01959 0.00865 0.00313 0.53733 0.60728 0.00457 0.00211 0.00106 0.52568 0.28417 0.00249 0.00398 0.00451 0.52265 0.27691 0.00139 0.00677 0.00294 0.52565 0.28408 0.00280 0.00226 0.00591 1.99747 0.64047 0.66331 0.69312 0.69450 0.57444 0.21841 0.25073 0.26897 0.00963 0.00520 0.00773 0.00667 0.01049 1.99660 0.65137 0.70254 0.70203 0.68935 0.60003 0.34529 0.33484 0.29034 0.00797 0.00366 0.00911 0.00328 0.00865 1.99661 0.65047 0.69770 0.69243 0.70411 0.59949 0.31239 0.31503 0.34897 0.00589 0.00211 0.01096 0.00766 0.00598 1.99657 0.65120 0.69682 0.69782 0.70250 0.59784 0.29352 0.33106 0.33818 0.00608 0.00325 0.00967 0.00413 0.00957 0.52624 0.35673 0.00439 0.00471 0.00220 0.52664 0.36282 0.00597 0.00306 0.00242 0.52634 0.36630 0.00252 0.00444 0.00424 0.52646 0.35676 0.00226 0.00318 0.00609 0.52558 0.36304 0.00246 0.00432 0.00446 0.52709 0.36935 0.00601 0.00282 0.00259 0.52701 0.36973 0.00237 0.00406 0.00481 0.52776 0.35704 0.00222 0.00351 0.00578 0.52674 0.35467 0.00442 0.00454 0.00234 1.99750 0.64057 0.66338 0.65705 0.73025 0.57343 0.22235 0.19597 0.31967 0.00733 0.00598 0.00792 0.01026 0.00826 1.99659 0.65098 0.69266 0.70593 0.69868 0.59595 0.27787 0.34819 0.33987 0.00919 0.00547 0.00361 0.00558 0.00865 1.99658 0.65094 0.69898 0.69898 0.69609 0.60045 0.33170 0.29938 0.34140 0.01130 0.00190 0.00498 0.00867 0.00591 1.99659 0.65148 0.70129 0.69784 0.69460 0.59890 0.32960 0.30673 0.33238 0.01084 0.00246 0.00524 0.01049 0.00372 0.52636 0.35750 0.00281 0.00541 0.00309 0.52705 0.35686 0.00330 0.00521 0.00320 0.52671 0.36913 0.00223 0.00236 0.00665 0.52745 0.36557 0.00649 0.00227 0.00250 0.52598 0.36470 0.00236 0.00217 0.00671 0.52688 0.35322 0.00334 0.00511 0.00300 0.52663 0.36673 0.00257 0.00218 0.00646 0.52724 0.36628 0.00681 0.00224 0.00239 0.52607 0.36025 0.00268 0.00565 0.00298 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 C C H C N N N B H H H H H C C C C H H H H H H H H H C C C C H H H H H H H H H -0.239802 -0.022438 0.186373 0.165276 -0.236084 -0.049073 -0.363752 0.220827 0.287266 -0.152354 0.179166 0.189339 0.179297 -0.041137 -0.345060 -0.349782 -0.338219 0.105740 0.099091 0.096154 0.105244 0.100138 0.092145 0.092028 0.103690 0.107282 -0.039932 -0.339206 -0.347280 -0.342161 0.104822 0.104382 0.092922 0.095730 0.098081 0.108445 0.095427 0.095046 0.102367 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 14 15 16 17 27 28 29 30 C C C N N N B C C C C C C C C 0.307999 0.163934 0.165276 -0.236084 -0.049073 -0.076486 0.068474 -0.041137 -0.044075 -0.052254 -0.035219 -0.039932 -0.037079 -0.045024 -0.049320 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AuxInfo=1/0/N:15,16,17,28,29,30,1,2,4,14,27,8,7,6,5/E:(1,2,3,4,5,6)(10,11)/CRV:8.3,9.3,12.4,14.2/rA:39nCC3HC3NN2NB4HHHHHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s8;s1;s1;s1;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s8;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:1.5869,-.2201,-.0403;-.3099,-1.7642,.614;.3359,-2.5815,.892;-1.6768,-1.6096,.6192;.1933,-.584,.1542;-.7625,.2866,-.1281;-1.8684,-.3452,.1559;-3.1218,-2.2657,.9404;-3.1689,-.4659,.2634;-3.8678,-1.1219,.5393;2.0489,-.9001,-.7572;1.6112,.797,-.4265;2.1168,-.2678,.912;-3.5357,-3.4091,-.1601;-3.5076,-2.802,-1.5765;-2.5019,-4.554,-.1311;-4.9299,-4.0166,.0531;-4.2521,-2.0044,-1.6826;-2.528,-2.3746,-1.8187;-3.7293,-3.5662,-2.3336;-2.4707,-5.0595,.8386;-2.7464,-5.311,-.8886;-1.492,-4.1895,-.3522;-5.1766,-4.7103,-.7626;-4.99,-4.583,.9879;-5.7071,-3.2446,.0765;-3.4741,-2.3331,2.5412;-4.9845,-2.2449,2.8251;-2.9278,-3.6333,3.1575;-2.8169,-1.1499,3.2787;-5.4143,-1.3333,2.3934;-5.539,-3.0948,2.4232;-5.17,-2.2158,3.9076;-1.8563,-3.7574,2.9556;-3.0583,-3.6323,4.2484;-3.4447,-4.5161,2.7674;-3.0936,-1.1521,4.3415;-1.7237,-1.1879,3.222;-3.1352,-.1881,2.8576; Gaussian 16 GINC-IRENE3687 ZOUBRITL MeQHBtBu TS1 ES64L-G16RevC.01 11-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # opt=(calcfc,ts,maxstep=10,noeigentest,NoFreeze) freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,chelpg) optcyc=300 scfcyc=300 geom=check guess=tcheck 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.94879999999995 AuxInfo=1/0/N:15,16,17,28,29,30,1,2,4,14,27,8,7,6,5/E:(1,2,3,4,5,6)(10,11)/CRV:8.3,9.3,12.4,14.2/rA:39nCC3HC3NN2NB4HHHHHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s8;s1;s1;s1;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s8;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:1.5869,-.2201,-.0403;-.3099,-1.7642,.614;.3359,-2.5815,.892;-1.6768,-1.6096,.6192;.1933,-.584,.1542;-.7625,.2866,-.1281;-1.8684,-.3452,.1559;-3.1218,-2.2657,.9404;-3.1689,-.4659,.2634;-3.8678,-1.1219,.5393;2.0489,-.9001,-.7572;1.6112,.797,-.4265;2.1168,-.2678,.912;-3.5357,-3.4091,-.1601;-3.5076,-2.802,-1.5765;-2.5019,-4.554,-.1311;-4.9299,-4.0166,.0531;-4.2521,-2.0044,-1.6826;-2.528,-2.3746,-1.8187;-3.7293,-3.5662,-2.3336;-2.4707,-5.0595,.8386;-2.7464,-5.311,-.8886;-1.492,-4.1895,-.3522;-5.1766,-4.7103,-.7626;-4.99,-4.583,.9879;-5.7071,-3.2446,.0765;-3.4741,-2.3331,2.5412;-4.9845,-2.2449,2.8251;-2.9278,-3.6333,3.1575;-2.8169,-1.1499,3.2787;-5.4143,-1.3333,2.3934;-5.539,-3.0948,2.4232;-5.17,-2.2159,3.9076;-1.8563,-3.7574,2.9556;-3.0583,-3.6323,4.2484;-3.4447,-4.5161,2.7674;-3.0936,-1.1521,4.3415;-1.7237,-1.1879,3.222;-3.1352,-.1881,2.8576; nprocshared=64 mem=60GB oldchk=MeQHBtBu_TS1_rough.chk chk=MeQHBtBu_TS1.chk # opt=(calcfc,ts,maxstep=10,noeigentest,NoFreeze) freq wb97xd/genecp s 1/5=1,6=300,8=10,10=4,11=1,18=20,26=3,29=2002,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=2,72=13,74=-58,116=-2,140=1/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/15=8,20=3,28=1,96=20/1,2 7/10=1,25=1,30=1/1,2,3,16 1/5=1,6=300,8=10,10=4,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/5=1,6=300,8=10,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 MeQHBtBu TS1 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MeQHBtBu_TS1.chk" Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 9 14 14 14 15 15 15 16 16 16 17 17 17 27 27 27 28 28 28 29 29 29 30 30 30 5 11 12 13 3 4 5 7 8 6 7 9 10 14 27 10 15 16 17 18 19 20 21 22 23 24 25 26 28 29 30 31 32 33 34 35 36 37 38 39 1.4534 1.0908 1.0883 1.0909 1.0781 1.3756 1.3629 1.3602 1.6192 1.3234 1.3049 1.3105 1.4233 1.64 1.6406 0.9975 1.5413 1.5428 1.5357 1.0962 1.0958 1.0983 1.094 1.0985 1.0962 1.0988 1.0947 1.0957 1.5393 1.5391 1.5413 1.0964 1.0916 1.0987 1.0973 1.0987 1.0948 1.0982 1.0953 1.0971 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 5 5 5 11 11 12 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 10 10 14 7 8 8 8 8 15 15 16 14 14 14 18 18 19 14 14 14 21 21 22 14 14 14 24 24 25 8 8 8 28 28 29 27 27 27 31 31 32 27 27 27 34 34 35 27 27 27 37 37 38 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 10 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 9 9 10 14 27 14 27 27 10 9 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 109.7542 107.6368 109.7554 109.8731 109.9215 109.8664 132.7969 121.4845 105.7177 104.0706 147.3543 108.5734 128.0298 119.9495 112.0207 104.3098 113.8809 91.503 154.6151 94.9484 111.9992 113.6941 103.8233 101.2714 124.8857 141.1326 103.8394 109.7209 109.6136 114.3148 107.2993 107.4525 108.189 111.2942 111.8982 110.8334 107.5725 107.6086 107.4296 112.2526 110.4441 111.5208 107.4024 107.8258 107.1642 110.5204 111.9041 111.6062 107.1557 107.5407 107.9004 112.8482 110.4367 110.1064 108.836 106.6281 107.7939 111.0792 112.7038 110.4198 107.6549 107.4429 107.3131 111.6207 110.7706 111.7724 107.3813 107.7186 107.3599 110.737 111.9731 111.4478 107.5424 107.4645 107.4618 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 11 11 12 12 13 13 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 6 4 14 27 4 4 4 10 10 10 27 27 27 4 4 4 10 10 10 14 14 14 7 8 8 8 16 16 16 17 17 17 8 8 8 15 15 15 17 17 17 8 8 8 15 15 15 16 16 16 8 8 8 29 29 29 30 30 30 8 8 8 28 28 28 30 30 30 8 8 8 28 28 28 29 29 29 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 9 9 10 10 10 14 14 14 14 14 14 14 14 14 27 27 27 27 27 27 27 27 27 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 10 14 27 10 14 27 7 7 4 9 10 10 9 9 9 15 16 17 15 16 17 15 16 17 28 29 30 28 29 30 28 29 30 8 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 60.068 -119.9496 179.618 -0.3997 -60.8395 119.1429 179.833 0.4282 0.1649 -179.2398 0.1091 -179.8744 179.8235 -0.1601 -0.1287 -179.893 179.5325 -0.2317 179.8415 -73.0828 75.2311 0.4505 107.5263 -104.1598 -179.904 0.0811 0.0332 179.4834 -0.2423 -179.7394 -0.4957 -114.6072 114.8796 -56.2798 61.3068 -177.0488 44.9776 162.5641 -75.7915 159.6193 -82.7942 38.8502 150.299 -87.6354 31.2916 49.7245 171.79 -69.2829 -66.122 55.9436 174.8706 0.5931 -63.3426 57.0488 176.9408 177.6365 -61.9721 57.9199 61.4921 -178.1166 -58.2245 62.1782 -177.994 -58.9456 -178.7318 -58.904 60.1444 -63.0749 56.7529 175.8013 175.2696 -65.3928 55.642 53.2504 172.588 -66.3772 -62.3064 57.0312 178.066 -56.5617 64.3424 -175.6589 -179.5234 -58.6192 61.3794 64.4458 -174.65 -54.6514 53.9066 173.5103 -66.8124 178.3043 -62.092 57.5852 -66.4168 53.1869 172.8641 176.7343 -63.2461 57.1623 53.9918 174.0114 -65.5803 -62.7345 57.2851 177.6934 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 3 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.04422 0.00006 0.00177 0.00243 0.00249 0.00348 0.00374 0.00436 0.00453 0.00491 0.00536 0.00919 0.01040 0.01208 0.01572 0.02345 0.02602 0.03486 0.03627 0.03949 0.04382 0.04464 0.04501 0.04551 0.04558 0.04575 0.04595 0.04622 0.04647 0.04672 0.04678 0.04724 0.04784 0.04801 0.05142 0.05356 0.05418 0.05650 0.05756 0.06007 0.06028 0.08716 0.09925 0.10292 0.11248 0.11622 0.11656 0.11685 0.11771 0.11958 0.12191 0.12383 0.12852 0.13070 0.13486 0.13727 0.13814 0.14045 0.14259 0.14458 0.14509 0.14907 0.15085 0.15383 0.15458 0.16469 0.16746 0.16862 0.17964 0.18293 0.18610 0.19839 0.22088 0.23112 0.23489 0.25188 0.27172 0.27243 0.27635 0.27777 0.29756 0.30535 0.31603 0.32204 0.32503 0.32539 0.32614 0.32662 0.32782 0.32875 0.33066 0.33166 0.33212 0.33397 0.33440 0.33608 0.33834 0.33937 0.34020 0.34114 0.34379 0.34500 0.34682 0.35533 0.36667 0.37396 0.37800 0.39441 0.46340 0.49444 0.57209 1.953402717e-13 0.00000000e+00 Linear search 1 2 0.00029356 0.00000019 0.00000018 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.74733 2.05911 2.05471 2.05935 2.03493 2.59559 2.57221 2.56625 3.05751 2.49357 2.46106 2.47042 2.68393 3.09681 3.09802 1.89743 2.91064 2.91329 2.90033 2.06958 2.06896 2.07389 2.06507 2.07434 2.06939 2.07471 2.06614 2.06871 2.90714 2.90641 2.91086 2.07013 2.06035 2.07458 2.07164 2.07468 2.06650 2.07355 2.06808 2.07120 1.91427 1.87971 1.91418 1.91717 1.92100 1.91708 2.31860 2.11895 1.84561 1.81681 2.57165 1.89468 2.23214 2.09822 1.95282 1.82453 1.98500 1.59982 2.69835 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-0.00006 -0.00005 -0.00006 -0.00001 -0.00000 -0.00000 -0.00015 0.00001 -0.00000 -0.00009 -0.00001 0.00007 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 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 0.00001 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 2.74733 2.05911 2.05471 2.05934 2.03493 2.59559 2.57221 2.56625 3.05751 2.49356 2.46106 2.47041 2.68392 3.09681 3.09802 1.89743 2.91064 2.91329 2.90033 2.06958 2.06896 2.07389 2.06507 2.07434 2.06939 2.07471 2.06614 2.06871 2.90714 2.90641 2.91086 2.07013 2.06035 2.07458 2.07164 2.07468 2.06650 2.07355 2.06808 2.07120 1.91430 1.87971 1.91415 1.91717 1.92099 1.91708 2.31860 2.11895 1.84561 1.81681 2.57164 1.89469 2.23214 2.09822 1.95283 1.82453 1.98499 1.59982 2.69835 1.66008 1.95493 1.98353 1.81213 1.76865 2.17804 2.45939 1.81070 1.91475 1.91537 1.99478 1.87220 1.87517 1.88733 1.94257 1.95320 1.93194 1.87912 1.87858 1.87517 1.95949 1.92480 1.94687 1.87522 1.88310 1.87061 1.92624 1.95307 1.94831 1.87155 1.87768 1.88359 1.96920 1.92974 1.92204 1.89844 1.86026 1.88087 1.93890 1.96734 1.92485 1.87961 1.87548 1.87398 1.94859 1.93024 1.95085 1.87513 1.88076 1.87483 1.93023 1.95461 1.94515 1.87738 1.87595 1.87710 1.05129 -2.09043 3.13717 -0.00455 -1.06032 2.08114 3.13852 0.00988 0.00304 -3.12560 0.00229 -3.13918 3.13864 -0.00283 -0.00249 -3.13986 3.13173 -0.00564 3.13908 -1.27385 1.31080 0.01074 1.88099 -1.81754 -3.14017 0.00131 0.00079 3.13254 -0.00527 -3.13785 -0.01160 -2.00433 2.00222 -0.98258 1.07023 -3.08964 0.78808 2.84089 -1.31899 2.78959 -1.44078 0.68252 2.62583 -1.52694 0.54974 0.86687 2.99727 -1.20923 -1.15521 0.97520 3.05188 0.01359 -1.10259 1.00094 3.09213 3.10104 -1.07861 1.01257 1.07539 -3.10426 -1.01307 1.08284 -3.10979 -1.03325 -3.12119 -1.03063 1.04590 -1.10360 0.98695 3.06349 3.05727 -1.14323 0.96998 0.92838 3.01106 -1.15892 -1.08727 0.99541 3.10862 -0.98488 1.12652 -3.06244 -3.13280 -1.02141 1.07282 1.12677 -3.04501 -0.95078 0.94142 3.02835 -1.16679 3.11285 -1.08341 1.00464 -1.16005 0.92688 3.01493 3.08318 -1.10624 0.99748 0.94166 3.03542 -1.14404 -1.09370 1.00006 3.10378 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.002439 0.000294 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.236580e-10 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 9 14 14 14 15 15 15 16 16 16 17 17 17 27 27 27 28 28 28 29 29 29 30 30 30 5 11 12 13 3 4 5 7 8 6 7 9 10 14 27 10 15 16 17 18 19 20 21 22 23 24 25 26 28 29 30 31 32 33 34 35 36 37 38 39 1.4538 1.0896 1.0873 1.0898 1.0768 1.3735 1.3612 1.358 1.618 1.3195 1.3023 1.3073 1.4203 1.6388 1.6394 1.0041 1.5402 1.5416 1.5348 1.0952 1.0948 1.0975 1.0928 1.0977 1.0951 1.0979 1.0934 1.0947 1.5384 1.538 1.5404 1.0955 1.0903 1.0978 1.0963 1.0979 1.0935 1.0973 1.0944 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 5 5 5 11 11 12 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 10 10 14 7 8 8 8 8 15 15 16 14 14 14 18 18 19 14 14 14 21 21 22 14 14 14 24 24 25 8 8 8 28 28 29 27 27 27 31 31 32 27 27 27 34 34 35 27 27 27 37 37 38 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 10 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 9 9 10 14 27 14 27 27 10 9 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 109.6797 107.6992 109.6744 109.8455 110.0651 109.8404 132.846 121.4071 105.7459 104.0955 147.3444 108.5574 127.8923 120.2191 111.8886 104.5377 113.7319 91.6629 154.6041 95.1156 112.0093 113.648 103.827 101.3364 124.7925 140.9126 103.7456 109.7068 109.7425 114.2922 107.2689 107.4393 108.1361 111.3011 111.9101 110.6917 107.6659 107.6348 107.4395 112.2706 110.2832 111.5473 107.4423 107.8936 107.1778 110.3653 111.9029 111.6299 107.2319 107.5832 107.9216 112.8266 110.5664 110.1249 108.7729 106.5851 107.7659 111.0907 112.7205 110.2861 107.6937 107.4568 107.371 111.6457 110.5943 111.7756 107.4369 107.7596 107.4199 110.5939 111.9909 111.4487 107.5658 107.4841 107.55 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 11 11 12 12 13 13 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 6 4 14 27 4 4 4 10 10 10 27 27 27 4 4 4 10 10 10 14 14 14 7 8 8 8 16 16 16 17 17 17 8 8 8 15 15 15 17 17 17 8 8 8 15 15 15 16 16 16 8 8 8 29 29 29 30 30 30 8 8 8 28 28 28 30 30 30 8 8 8 28 28 28 29 29 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 9 9 10 10 10 14 14 14 14 14 14 14 14 14 27 27 27 27 27 27 27 27 27 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 10 14 27 10 14 27 7 7 4 9 10 10 9 9 9 15 16 17 15 16 17 15 16 17 28 29 30 28 29 30 28 29 30 8 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 60.1663 -119.8519 179.6776 -0.3407 -60.8203 119.1614 179.8253 0.5645 0.1737 -179.0871 0.1206 -179.8624 179.8213 -0.1617 -0.1422 -179.9025 179.437 -0.3233 179.8594 -72.9833 75.1067 0.6157 107.773 -104.137 -179.9097 0.0747 0.0456 179.4869 -0.3014 -179.7898 -0.6649 -114.8395 114.7191 -56.2967 61.3207 -177.0227 45.1544 162.7719 -75.5715 159.8324 -82.5502 39.1064 150.4488 -87.4878 31.4973 49.6672 171.7306 -69.2842 -66.1886 55.8748 174.8599 0.7782 -63.173 57.3509 177.167 177.6771 -61.7991 58.0171 61.6161 -177.8601 -58.044 62.041 -178.1788 -59.2022 -178.832 -59.0518 59.9248 -63.2328 56.5474 175.524 175.1683 -65.5029 55.5752 53.1916 172.5204 -66.4016 -62.2962 57.0326 178.1107 -56.4287 64.5454 -175.4641 -179.496 -58.5218 61.4687 64.5598 -174.466 -54.4755 53.9389 173.5111 -66.8526 178.3526 -62.0752 57.5611 -66.4663 53.106 172.7422 176.6532 -63.3834 57.1511 53.9532 173.9165 -65.549 -62.6642 57.2992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 5 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 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 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 39 39 39 1.00e+00 60 F 0.000000 2.531822 0.000000 2.830282 1.078122 0.000000 3.607928 1.375589 2.251615 0.000000 1.453353 1.362855 2.134123 2.182966 0.000000 2.404982 2.227364 3.236190 2.233811 1.323372 0.000000 3.463053 2.156884 3.225152 1.360194 2.075487 1.304878 0.000000 5.226637 2.874846 3.472410 1.619150 3.799480 3.636192 2.423791 0.000000 4.771781 3.159477 4.141792 1.913412 3.366077 2.551504 1.310537 1.923481 0.000000 5.559014 3.616185 4.463848 2.246086 4.114661 3.474485 2.178993 1.423268 0.997458 0.000000 1.090793 2.861968 2.912296 4.034664 2.091336 3.115750 4.060345 5.610933 5.334352 6.061126 0.000000 1.088260 3.366476 3.844415 4.206689 2.062753 2.446217 3.708246 5.800839 4.991995 5.885090 1.783592 0.000000 1.090916 2.866553 2.919865 4.034582 2.091443 3.111224 4.057045 5.606766 5.329071 6.056777 1.786294 1.783619 0.000000 6.035248 3.702759 4.096394 2.702008 4.688821 4.620547 3.502449 1.640045 2.996067 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0.00240 0.00107 0.00043 0.00088 0.00105 0.00048 0.00024 -0.00030 0.00037 0.00050 0.00413 0.00151 0.00014 0.00038 -0.00091 0.00131 0.04936 -0.00335 0.00361 -0.01668 -0.00933 -0.00521 -0.00069 -0.00117 0.00141 0.00487 0.07730 -0.00414 0.01075 -0.02785 -0.01420 -0.00347 -0.00017 -0.00754 0.00843 0.01478 0.04959 -0.00201 0.00071 -0.02671 -0.00966 -0.04750 -0.16777 -0.14737 -0.08101 -0.21895 0.00792 -0.01274 -0.03569 0.00172 0.01900 -0.33567 -0.38761 -0.31040 -2.79324 -2.25296 0.00365 -0.00301 -0.00029 -0.00067 0.00112 0.00194 0.00145 0.00089 0.00149 0.00055 -0.00059 -0.00138 0.00100 0.00025 0.00220 0.00110 -0.00104 -0.00121 -0.00371 -0.00212 0.00198 -0.00126 0.00292 0.00040 0.00297 -0.00246 0.00114 0.00133 0.00206 0.00079 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 H 1S 2S 3S 4S 5PX 5PY 5PZ 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 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 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 8 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 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 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 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 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 17 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 28 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 29 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 30 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 31 H 1S 2S 3S 4S 5PX 5PY 5PZ 32 H 1S 2S 3S 4S 5PX 5PY 5PZ 33 H 1S 2S 3S 4S 5PX 5PY 5PZ 34 H 1S 2S 3S 4S 5PX 5PY 5PZ 35 H 1S 2S 3S 4S 5PX 5PY 5PZ 36 H 1S 2S 3S 4S 5PX 5PY 5PZ 37 H 1S 2S 3S 4S 5PX 5PY 5PZ 38 H 1S 2S 3S 4S 5PX 5PY 5PZ 39 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 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 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|8 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|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 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|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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|29 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|30 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10433 0.88493 0.17771 0.23093 0.23083 0.74026 0.44931 0.54686 0.54762 0.48987 0.13125 0.34074 0.33995 0.07131 -0.01686 0.01066 0.01516 0.00944 0.01522 0.00745 0.01682 0.00871 1.10438 0.88461 0.23851 0.20793 0.19457 0.75196 0.52725 0.47676 0.48164 0.48684 0.19527 0.16401 0.33961 0.11213 0.08183 0.01733 0.05287 0.00721 0.01173 0.01098 0.01735 0.02589 0.26866 0.47942 0.01699 -0.06888 0.00757 0.01113 0.00721 1.10459 0.88435 0.24865 0.20761 0.16951 0.76820 0.55016 0.48530 0.42477 0.53058 0.20132 0.16697 0.32489 0.38071 0.01512 0.24132 0.11946 0.00829 0.01268 0.01328 0.02778 0.01488 1.09541 0.89595 0.25228 0.25481 0.27948 0.87099 0.58656 0.58958 0.63428 0.61443 0.29340 0.30483 0.49498 -0.33713 -0.07407 -0.06995 -0.07790 0.00589 0.00838 0.00865 0.01472 0.01600 1.09593 0.89536 0.20834 0.28571 0.23984 0.93053 0.50472 0.63806 0.55211 0.82921 0.11201 0.30796 0.39453 -0.19769 0.12937 0.10531 0.03569 0.00675 0.01292 0.00779 0.00946 0.02243 1.09562 0.89564 0.26887 0.25291 0.24633 0.89571 0.61594 0.57878 0.56945 0.72808 0.31655 0.28655 0.45998 -0.53972 0.21206 -0.01114 -0.04064 0.00570 0.00723 0.00675 0.01461 0.01269 1.13252 0.85429 0.13802 0.13070 0.18861 0.62379 0.32934 0.31911 0.40870 0.20783 0.02341 0.10689 0.11623 -0.12797 0.07876 0.04503 0.02720 0.03354 0.01778 0.02576 0.01996 0.02288 0.18826 0.42751 0.01257 -0.03392 0.03537 0.01623 0.00599 0.25816 0.57201 0.26259 0.02163 0.00727 0.00510 0.00213 0.27042 0.47503 0.03142 -0.00245 0.00501 0.00795 0.00896 0.26927 0.46841 0.01804 0.00071 0.00298 0.01291 0.00615 0.27038 0.47514 0.02995 -0.00244 0.00557 0.00499 0.01135 1.10444 0.88514 0.19920 0.20989 0.21001 0.72159 0.48976 0.50864 0.51054 0.52422 0.26418 0.29848 0.31000 -0.45302 -0.14010 0.02654 0.01956 0.01612 0.00965 0.01332 0.01181 0.01748 1.10433 0.88488 0.21570 0.21548 0.20904 0.73593 0.50774 0.50769 0.49911 0.49609 0.35063 0.33137 0.27385 0.25340 0.02207 0.00143 0.01586 0.01157 0.00561 0.01333 0.00459 0.01210 1.10432 0.88489 0.21315 0.21083 0.21634 0.73485 0.50515 0.50217 0.50908 0.49353 0.30056 0.30339 0.35214 0.20068 0.00495 0.04329 0.00082 0.00825 0.00320 0.01567 0.01130 0.00859 1.10432 0.88490 0.21181 0.21332 0.21589 0.73523 0.50493 0.50479 0.50736 0.48365 0.26435 0.33286 0.34370 0.07553 -0.02592 0.02932 -0.00266 0.00854 0.00517 0.01354 0.00624 0.01383 0.27214 0.48201 0.05727 -0.00015 0.00839 0.00897 0.00451 0.27267 0.47974 0.05993 -0.02193 0.01120 0.00615 0.00496 0.27194 0.47973 0.07052 0.00313 0.00520 0.00845 0.00803 0.27305 0.47667 0.07011 0.01031 0.00476 0.00627 0.01157 0.27156 0.47952 0.07026 -0.00560 0.00502 0.00817 0.00854 0.27290 0.48019 0.08107 -0.00573 0.01118 0.00571 0.00532 0.27205 0.48049 0.07428 -0.00861 0.00483 0.00781 0.00907 0.27327 0.48044 0.07516 -0.00835 0.00466 0.00692 0.01098 0.27247 0.47940 0.06130 -0.01125 0.00837 0.00868 0.00480 1.10444 0.88514 0.19926 0.19694 0.22288 0.72203 0.49000 0.48408 0.53509 0.52434 0.26766 0.26878 0.34506 -0.40314 -0.08940 -0.01855 0.11941 0.01263 0.01066 0.01357 0.01716 0.01432 1.10432 0.88491 0.21012 0.21692 0.21421 0.73495 0.50272 0.50982 0.50540 0.48600 0.24776 0.34244 0.34463 0.12785 -0.01036 -0.00546 0.01298 0.01297 0.00839 0.00494 0.00802 0.01257 1.10433 0.88488 0.21404 0.21300 0.21298 0.73505 0.50551 0.50644 0.50359 0.49058 0.33039 0.28101 0.34789 0.10915 -0.00268 0.04255 0.03559 0.01629 0.00272 0.00735 0.01247 0.00857 1.10433 0.88489 0.21496 0.21288 0.21231 0.73625 0.50705 0.50553 0.50224 0.48710 0.32550 0.28801 0.33837 0.17302 -0.01558 -0.01193 0.04948 0.01566 0.00365 0.00761 0.01501 0.00551 0.27207 0.48215 0.05881 -0.00552 0.00558 0.01018 0.00617 0.27374 0.47680 0.08007 0.02329 0.00657 0.01003 0.00649 0.27197 0.48136 0.07618 -0.00216 0.00458 0.00496 0.01222 0.27242 0.48246 0.06829 -0.01787 0.01192 0.00470 0.00511 0.27157 0.47976 0.06922 -0.00871 0.00490 0.00448 0.01232 0.27309 0.47703 0.07264 -0.01864 0.00665 0.00971 0.00604 0.27208 0.47937 0.06705 -0.00835 0.00526 0.00455 0.01186 0.27293 0.48218 0.06621 -0.00153 0.01263 0.00470 0.00491 0.27221 0.48015 0.05860 -0.00349 0.00542 0.01046 0.00597 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 C C H C N N N B H H H H H C C C C H H H H H H H H H C C C C H H H H H H H H H -0.352513 -0.390666 0.277905 -0.900419 0.338423 -0.126337 0.122050 0.277634 0.347979 -0.128895 0.203660 0.221537 0.205053 0.242518 -0.671806 -0.627153 -0.430703 0.166864 0.187270 0.153005 0.147272 0.162542 0.149362 0.160073 0.156924 0.176235 0.077647 -0.476090 -0.561683 -0.561868 0.170566 0.123006 0.150887 0.172970 0.166443 0.173478 0.168174 0.157972 0.170684 -0.00000 6.1438 0.6940 -0.5480 6.2071 -107.1959 -105.6258 -104.0158 -10.6872 4.0782 1.2032 -1.5834 -0.0133 1.5967 -10.6872 4.0782 1.2032 782.5504 661.1691 -268.2790 275.3081 249.4827 -102.2131 260.1967 220.6150 -88.1958 -8.6870 -5977.0078 -4282.3207 -1980.1158 -2229.3054 927.5881 -2151.6733 566.9001 876.5922 579.1426 -1760.4571 -1340.2335 -1041.3514 217.0078 302.0140 -714.2589 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 114 vectors produced by pass 0 Test12= 2.55D-14 1.00D-09 XBig12= 1.02D-01 6.48D-02. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.55D-14 1.00D-09 XBig12= 1.69D-02 2.87D-02. 114 vectors produced by pass 2 Test12= 2.55D-14 1.00D-09 XBig12= 4.06D-04 3.06D-03. 114 vectors produced by pass 3 Test12= 2.55D-14 1.00D-09 XBig12= 3.85D-06 1.97D-04. 114 vectors produced by pass 4 Test12= 2.55D-14 1.00D-09 XBig12= 2.70D-08 1.52D-05. 114 vectors produced by pass 5 Test12= 2.55D-14 1.00D-09 XBig12= 1.90D-10 1.54D-06. 108 vectors produced by pass 6 Test12= 2.55D-14 1.00D-09 XBig12= 1.14D-12 1.04D-07. 31 vectors produced by pass 7 Test12= 2.55D-14 1.00D-09 XBig12= 6.35D-15 8.21D-09. InvSVY: IOpt=1 It= 1 EMax= 7.49D-16 Solved reduced A of dimension 823 with 120 vectors. 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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 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|8 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|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 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|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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|29 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|30 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10433 0.88492 0.17742 0.23131 0.23117 0.74031 0.44886 0.54740 0.54809 0.48931 0.13064 0.34086 0.33963 0.07039 -0.01689 0.01075 0.01511 0.00951 0.01512 0.00744 0.01692 0.00860 1.10437 0.88460 0.23899 0.20841 0.19488 0.75186 0.52740 0.47704 0.48230 0.48627 0.19503 0.16343 0.34004 0.11497 0.08290 0.01784 0.05307 0.00721 0.01175 0.01101 0.01741 0.02608 0.26915 0.47946 0.01705 -0.06886 0.00758 0.01114 0.00723 1.10459 0.88434 0.24923 0.20821 0.16954 0.76806 0.55059 0.48582 0.42481 0.52960 0.20055 0.16613 0.32442 0.38023 0.01269 0.24053 0.11952 0.00831 0.01276 0.01335 0.02791 0.01498 1.09540 0.89594 0.25256 0.25529 0.27959 0.87086 0.58693 0.59017 0.63464 0.61243 0.29207 0.30379 0.49457 -0.33685 -0.07326 -0.06956 -0.07838 0.00589 0.00843 0.00874 0.01487 0.01610 1.09591 0.89537 0.20894 0.28694 0.23987 0.92911 0.50561 0.64000 0.55240 0.82781 0.11072 0.30752 0.39353 -0.19595 0.13034 0.10632 0.03543 0.00677 0.01306 0.00784 0.00956 0.02257 1.09561 0.89564 0.26879 0.25351 0.24692 0.89511 0.61571 0.57973 0.57077 0.72579 0.31418 0.28575 0.46023 -0.54313 0.21436 -0.01093 -0.04140 0.00570 0.00727 0.00679 0.01477 0.01278 1.13250 0.85428 0.13824 0.13149 0.18883 0.62328 0.32955 0.32035 0.40871 0.20559 0.02338 0.10815 0.11663 -0.13136 0.07800 0.04457 0.02786 0.03362 0.01779 0.02578 0.01993 0.02299 0.18774 0.42747 0.01119 -0.03303 0.03547 0.01622 0.00598 0.25785 0.57200 0.26430 0.02155 0.00723 0.00507 0.00212 0.27073 0.47485 0.03090 -0.00238 0.00500 0.00796 0.00900 0.26955 0.46834 0.01789 0.00060 0.00298 0.01294 0.00614 0.27070 0.47496 0.02949 -0.00240 0.00555 0.00502 0.01139 1.10443 0.88514 0.19937 0.21015 0.21021 0.72149 0.48997 0.50897 0.51076 0.52338 0.26409 0.29842 0.30994 -0.45143 -0.13731 0.02800 0.02047 0.01620 0.00968 0.01335 0.01186 0.01751 1.10432 0.88487 0.21588 0.21569 0.20926 0.73594 0.50790 0.50790 0.49941 0.49506 0.35024 0.33115 0.27348 0.25155 0.02174 0.00100 0.01589 0.01154 0.00568 0.01335 0.00466 0.01206 1.10432 0.88488 0.21340 0.21103 0.21657 0.73484 0.50542 0.50242 0.50933 0.49235 0.30047 0.30293 0.35166 0.19864 0.00509 0.04328 0.00007 0.00825 0.00328 0.01565 0.01134 0.00859 1.10431 0.88490 0.21203 0.21351 0.21613 0.73521 0.50522 0.50501 0.50759 0.48270 0.26414 0.33261 0.34324 0.07364 -0.02543 0.02886 -0.00322 0.00857 0.00518 0.01356 0.00626 0.01384 0.27244 0.48195 0.05717 -0.00020 0.00839 0.00900 0.00453 0.27298 0.47976 0.06006 -0.02150 0.01122 0.00614 0.00499 0.27222 0.47965 0.07068 0.00324 0.00522 0.00848 0.00802 0.27342 0.47658 0.07009 0.01053 0.00478 0.00628 0.01160 0.27183 0.47945 0.07046 -0.00543 0.00506 0.00819 0.00852 0.27323 0.48019 0.08083 -0.00547 0.01119 0.00571 0.00535 0.27235 0.48040 0.07464 -0.00821 0.00485 0.00782 0.00908 0.27366 0.48036 0.07495 -0.00821 0.00468 0.00694 0.01100 0.27277 0.47934 0.06117 -0.01115 0.00838 0.00869 0.00481 1.10443 0.88514 0.19938 0.19709 0.22319 0.72194 0.49013 0.48424 0.53548 0.52344 0.26721 0.26832 0.34553 -0.40016 -0.08919 -0.01754 0.12165 0.01266 0.01070 0.01365 0.01719 0.01434 1.10431 0.88490 0.21036 0.21716 0.21437 0.73495 0.50301 0.51006 0.50554 0.48501 0.24759 0.34223 0.34417 0.12616 -0.01025 -0.00554 0.01252 0.01305 0.00836 0.00492 0.00800 0.01264 1.10432 0.88487 0.21427 0.21328 0.21313 0.73504 0.50575 0.50677 0.50378 0.48944 0.33001 0.28083 0.34736 0.10655 -0.00282 0.04250 0.03460 0.01633 0.00272 0.00733 0.01252 0.00858 1.10433 0.88488 0.21516 0.21312 0.21248 0.73624 0.50725 0.50581 0.50243 0.48628 0.32541 0.28764 0.33811 0.17110 -0.01548 -0.01192 0.04901 0.01568 0.00367 0.00760 0.01502 0.00556 0.27236 0.48205 0.05869 -0.00572 0.00561 0.01017 0.00619 0.27412 0.47673 0.07990 0.02345 0.00658 0.01007 0.00649 0.27226 0.48130 0.07642 -0.00202 0.00459 0.00498 0.01223 0.27273 0.48240 0.06827 -0.01782 0.01193 0.00472 0.00512 0.27184 0.47970 0.06951 -0.00835 0.00492 0.00450 0.01233 0.27347 0.47697 0.07243 -0.01854 0.00666 0.00974 0.00605 0.27237 0.47927 0.06727 -0.00799 0.00528 0.00457 0.01186 0.27322 0.48215 0.06615 -0.00140 0.01263 0.00471 0.00493 0.27252 0.48011 0.05851 -0.00336 0.00544 0.01046 0.00598 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 C C H C N N N B H H H H H C C C C H H H H H H H H H C C C C H H H H H H H H H -0.351218 -0.396869 0.277250 -0.896172 0.339771 -0.129664 0.126033 0.279839 0.348969 -0.130122 0.203939 0.221557 0.205292 0.235342 -0.668587 -0.623810 -0.427844 0.166721 0.186343 0.152483 0.146733 0.161917 0.148979 0.159067 0.156625 0.175994 0.071181 -0.473499 -0.557168 -0.559355 0.170653 0.122650 0.150237 0.172651 0.165552 0.173220 0.167371 0.157600 0.170338 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 54 55 56 57 58 59 60 61 62 63 O O O O O V V V V V -0.384750 -0.376592 -0.363042 -0.340814 -0.320570 0.032346 0.034179 0.046451 0.053245 0.054495 1.299058 1.471150 1.377516 1.448395 1.374522 1.611621 0.147310 0.150647 0.322090 0.131393 6.197440781672D+02 6.1841 0.7378 -0.5658 6.2536 -107.3325 -105.7685 -104.0537 -10.8367 4.1369 1.2482 -1.6143 -0.0502 1.6645 -10.8367 4.1369 1.2482 783.3580 661.6323 -268.4540 275.7572 250.0280 -102.3946 260.4558 220.7769 -88.2884 -8.7572 -5977.3436 -4282.2991 -1978.5296 -2231.0247 927.3617 -2152.4979 566.3979 876.2234 578.9707 -1761.1779 -1340.1906 -1041.2320 217.0821 301.6918 -714.6864 0 -622.6307194 5.518E-9 8.115E-7 -1.2001845,-0.0373451,1.2375296,-8.0568165,3.0756963,0.9280405 C01 [X(C11H24B1N3)] 2.4330297 0.290271 -0.2226107 -0.000000673 0.000001638 0.000000470 -0.000000340 0.000000965 0.000000018 0.000000036 0.000000862 -0.000000309 -0.000000095 0.000000838 0.000000289 -0.000001519 0.000001723 0.000000289 -0.000000143 -0.000000065 0.000001421 -0.000000232 0.000000498 0.000000924 0.000000022 -0.000000290 0.000000008 -0.000000618 -0.000000158 0.000000879 -0.000000140 -0.000000008 0.000000759 -0.000000463 0.000002197 0.000000344 -0.000000967 0.000001795 0.000001226 -0.000000593 0.000001133 0.000000714 0.000000130 0.000000327 -0.000000484 -0.000000111 0.000000848 -0.000000166 0.000000499 0.000000518 -0.000001100 0.000000412 -0.000000213 -0.000000496 -0.000000305 0.000000766 0.000000270 -0.000000236 0.000001371 -0.000000006 0.000000127 0.000001216 -0.000000498 0.000000686 0.000000075 -0.000001257 0.000000707 0.000000825 -0.000001408 0.000000401 0.000000890 -0.000000864 0.000000507 0.000000072 -0.000000892 0.000000618 -0.000000629 -0.000000846 0.000000182 -0.000000442 -0.000000190 0.000000026 -0.000000893 0.000000074 0.000000135 -0.000001520 0.000000241 0.000000527 -0.000001088 -0.000000556 -0.000000146 -0.000001174 0.000000565 -0.000000161 -0.000001425 0.000000693 0.000000316 -0.000001475 -0.000000155 0.000000177 -0.000002119 0.000000249 0.000000528 -0.000000733 -0.000000713 0.000000593 -0.000001674 -0.000000543 0.000000731 -0.000001095 -0.000001032 -0.000000050 -0.000001712 0.000000599 -0.000000142 -0.000000803 0.000000448 -0.000000427 -0.000001040 0.000001035 184.94879999999995 AuxInfo=1/0/N:15,16,17,28,29,30,1,2,4,14,27,8,7,6,5/E:(1,2,3,4,5,6)(10,11)/CRV:8.3,9.3,12.4,14.2/rA:39nCC3HC3NN2NB4HHHHHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s8;s1;s1;s1;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s8;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:1.5854,-.2228,-.0359;-.3136,-1.7626,.612;.3319,-2.5793,.8877;-1.6784,-1.608,.6171;.1901,-.5832,.1559;-.7643,.2843,-.123;-1.8698,-.3445,.1575;-3.1224,-2.2634,.9382;-3.1675,-.462,.2629;-3.8703,-1.1241,.5384;2.0442,-.9013,-.7546;1.6144,.7946,-.4184;2.1122,-.275,.9166;-3.5352,-3.4079,-.1596;-3.5068,-2.8032,-1.5759;-2.504,-4.5535,-.1304;-4.9289,-4.0141,.0539;-4.2487,-2.0047,-1.6826;-2.5267,-2.3809,-1.8203;-3.732,-3.569,-2.3291;-2.4713,-5.0566,.8392;-2.7541,-5.31,-.8854;-1.4951,-4.1924,-.3562;-5.1733,-4.7068,-.7621;-4.9891,-4.5795,.9878;-5.7053,-3.2427,.0765;-3.4718,-2.3329,2.5384;-4.9811,-2.248,2.824;-2.9236,-3.6308,3.1553;-2.8176,-1.1492,3.2757;-5.4135,-1.3388,2.3921;-5.5336,-3.0993,2.4256;-5.1626,-2.2169,3.9063;-1.853,-3.7534,2.9539;-3.0549,-3.6258,4.2453;-3.4393,-4.5136,2.7674;-3.0952,-1.1547,4.3372;-1.7252,-1.1849,3.2198;-3.1388,-.1889,2.8563; Gaussian 16 GINC-IRENE3687 ZOUBRITL MeQHBtBu TS1 ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.94879999999995 AuxInfo=1/0/N:15,16,17,28,29,30,1,2,4,14,27,8,7,6,5/E:(1,2,3,4,5,6)(10,11)/CRV:8.3,9.3,12.4,14.2/rA:39nCC3HC3NN2NB4HHHHHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s8;s1;s1;s1;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s8;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:1.5854,-.2228,-.036;-.3136,-1.7626,.612;.3319,-2.5793,.8877;-1.6784,-1.608,.6171;.1901,-.5832,.1559;-.7643,.2843,-.123;-1.8698,-.3445,.1575;-3.1224,-2.2634,.9382;-3.1675,-.462,.2629;-3.8703,-1.1241,.5384;2.0442,-.9013,-.7546;1.6144,.7946,-.4184;2.1122,-.275,.9166;-3.5352,-3.4079,-.1596;-3.5068,-2.8032,-1.5759;-2.504,-4.5535,-.1304;-4.9289,-4.0141,.0539;-4.2487,-2.0047,-1.6826;-2.5267,-2.3809,-1.8203;-3.732,-3.569,-2.3291;-2.4713,-5.0566,.8392;-2.7541,-5.31,-.8854;-1.4951,-4.1924,-.3562;-5.1733,-4.7068,-.7621;-4.9891,-4.5795,.9878;-5.7053,-3.2427,.0765;-3.4718,-2.3329,2.5384;-4.9811,-2.248,2.824;-2.9236,-3.6308,3.1553;-2.8176,-1.1492,3.2757;-5.4135,-1.3388,2.3921;-5.5336,-3.0993,2.4256;-5.1626,-2.2169,3.9063;-1.853,-3.7534,2.9539;-3.0549,-3.6258,4.2453;-3.4393,-4.5136,2.7674;-3.0952,-1.1547,4.3372;-1.7252,-1.1849,3.2198;-3.1388,-.1889,2.8563; MeQHBtBu TS1 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 9 14 14 14 15 15 15 16 16 16 17 17 17 27 27 27 28 28 28 29 29 29 30 30 30 5 11 12 13 3 4 5 7 8 6 7 9 10 14 27 10 15 16 17 18 19 20 21 22 23 24 25 26 28 29 30 31 32 33 34 35 36 37 38 39 1.4538 1.0896 1.0873 1.0898 1.0768 1.3735 1.3612 1.358 1.618 1.3195 1.3023 1.3073 1.4203 1.6388 1.6394 1.0041 1.5402 1.5416 1.5348 1.0952 1.0948 1.0975 1.0928 1.0977 1.0951 1.0979 1.0934 1.0947 1.5384 1.538 1.5404 1.0955 1.0903 1.0978 1.0963 1.0979 1.0935 1.0973 1.0944 1.096 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 5 5 5 11 11 12 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 10 10 14 7 8 8 8 8 15 15 16 14 14 14 18 18 19 14 14 14 21 21 22 14 14 14 24 24 25 8 8 8 28 28 29 27 27 27 31 31 32 27 27 27 34 34 35 27 27 27 37 37 38 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 10 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 9 9 10 14 27 14 27 27 10 9 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 109.6797 107.6992 109.6744 109.8455 110.0651 109.8404 132.846 121.4071 105.7459 104.0955 147.3444 108.5574 127.8923 120.2191 111.8886 104.5377 113.7319 91.6629 154.6041 95.1156 112.0093 113.648 103.827 101.3364 124.7925 140.9126 103.7456 109.7068 109.7425 114.2922 107.2689 107.4393 108.1361 111.3011 111.9101 110.6917 107.6659 107.6348 107.4395 112.2706 110.2832 111.5473 107.4423 107.8936 107.1778 110.3653 111.9029 111.6299 107.2319 107.5832 107.9216 112.8266 110.5664 110.1249 108.7729 106.5851 107.7659 111.0907 112.7205 110.2861 107.6937 107.4568 107.371 111.6457 110.5943 111.7756 107.4369 107.7596 107.4199 110.5939 111.9909 111.4487 107.5658 107.4841 107.55 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 11 11 12 12 13 13 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 6 4 14 27 4 4 4 10 10 10 27 27 27 4 4 4 10 10 10 14 14 14 7 8 8 8 16 16 16 17 17 17 8 8 8 15 15 15 17 17 17 8 8 8 15 15 15 16 16 16 8 8 8 29 29 29 30 30 30 8 8 8 28 28 28 30 30 30 8 8 8 28 28 28 29 29 29 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 9 9 10 10 10 14 14 14 14 14 14 14 14 14 27 27 27 27 27 27 27 27 27 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 10 14 27 10 14 27 7 7 4 9 10 10 9 9 9 15 16 17 15 16 17 15 16 17 28 29 30 28 29 30 28 29 30 8 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 60.1663 -119.8519 179.6776 -0.3407 -60.8203 119.1614 179.8253 0.5645 0.1737 -179.0871 0.1206 -179.8624 179.8213 -0.1617 -0.1422 -179.9025 179.437 -0.3233 179.8594 -72.9833 75.1067 0.6157 107.773 -104.137 -179.9097 0.0747 0.0456 179.4869 -0.3014 -179.7898 -0.6649 -114.8395 114.7191 -56.2967 61.3207 -177.0227 45.1544 162.7719 -75.5715 159.8324 -82.5502 39.1064 150.4488 -87.4878 31.4973 49.6672 171.7306 -69.2842 -66.1886 55.8748 174.8599 0.7782 -63.173 57.3509 177.167 177.6771 -61.7991 58.0171 61.6161 -177.8601 -58.044 62.041 -178.1788 -59.2022 -178.832 -59.0518 59.9248 -63.2328 56.5474 175.524 175.1683 -65.5029 55.5752 53.1916 172.5204 -66.4016 -62.2962 57.0326 178.1107 -56.4287 64.5454 -175.4641 -179.496 -58.5218 61.4687 64.5598 -174.466 -54.4755 53.9389 173.5111 -66.8526 178.3526 -62.0752 57.5611 -66.4663 53.106 172.7422 176.6532 -63.3834 57.1511 53.9532 173.9165 -65.549 -62.6642 57.2992 177.8337 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.04465 0.00015 0.00178 0.00244 0.00254 0.00350 0.00379 0.00441 0.00457 0.00492 0.00544 0.00932 0.01052 0.01213 0.01579 0.02361 0.02617 0.03500 0.03647 0.03962 0.04391 0.04468 0.04507 0.04562 0.04568 0.04582 0.04601 0.04628 0.04660 0.04686 0.04691 0.04735 0.04793 0.04823 0.05166 0.05389 0.05445 0.05702 0.05814 0.06007 0.06036 0.08761 0.09951 0.10354 0.11314 0.11655 0.11685 0.11717 0.11805 0.11961 0.12223 0.12406 0.12878 0.13089 0.13499 0.13748 0.13828 0.14056 0.14293 0.14481 0.14536 0.14916 0.15080 0.15418 0.15503 0.16502 0.16772 0.16896 0.17984 0.18327 0.18601 0.19886 0.22266 0.23210 0.23622 0.25525 0.27335 0.27402 0.27807 0.27939 0.29913 0.30702 0.31779 0.32566 0.32672 0.32710 0.32778 0.32829 0.32953 0.33048 0.33264 0.33365 0.33409 0.33599 0.33637 0.33803 0.34022 0.34114 0.34245 0.34342 0.34618 0.34715 0.34917 0.35735 0.36914 0.37616 0.38036 0.39814 0.47031 0.49975 0.57806 R12 R16 A19 R13 A18 1 0.66295 -0.57564 0.23465 0.19499 -0.18159 A26 A11 A27 D42 D49 Angle between quadratic step and forces= 82.66 degrees. 1 2 0.00011850 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 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.74733 2.05911 2.05471 2.05935 2.03493 2.59559 2.57221 2.56625 3.05751 2.49357 2.46106 2.47042 2.68393 3.09681 3.09802 1.89743 2.91064 2.91329 2.90033 2.06958 2.06896 2.07389 2.06507 2.07434 2.06939 2.07471 2.06614 2.06871 2.90714 2.90641 2.91086 2.07013 2.06035 2.07458 2.07164 2.07468 2.06650 2.07355 2.06808 2.07120 1.91427 1.87971 1.91418 1.91717 1.92100 1.91708 2.31860 2.11895 1.84561 1.81681 2.57165 1.89468 2.23214 2.09822 1.95282 1.82453 1.98500 1.59982 2.69835 1.66008 1.95493 1.98353 1.81212 1.76865 2.17804 2.45939 1.81070 1.91475 1.91537 1.99478 1.87219 1.87517 1.88733 1.94257 1.95320 1.93193 1.87913 1.87858 1.87517 1.95949 1.92480 1.94687 1.87522 1.88310 1.87061 1.92624 1.95307 1.94831 1.87155 1.87768 1.88359 1.96919 1.92975 1.92204 1.89844 1.86026 1.88087 1.93890 1.96734 1.92485 1.87961 1.87548 1.87398 1.94859 1.93023 1.95085 1.87513 1.88076 1.87483 1.93023 1.95461 1.94515 1.87738 1.87595 1.87710 1.05010 -2.09181 3.13596 -0.00595 -1.06152 2.07976 3.13854 0.00985 0.00303 -3.12566 0.00211 -3.13919 3.13847 -0.00282 -0.00248 -3.13989 3.13177 -0.00564 3.13914 -1.27380 1.31086 0.01075 1.88099 -1.81753 -3.14002 0.00130 0.00080 3.13264 -0.00526 -3.13792 -0.01160 -2.00433 2.00223 -0.98256 1.07025 -3.08963 0.78809 2.84091 -1.31897 2.78960 -1.44077 0.68254 2.62583 -1.52695 0.54973 0.86686 2.99727 -1.20924 -1.15521 0.97520 3.05188 0.01358 -1.10258 1.00096 3.09215 3.10105 -1.07860 1.01259 1.07540 -3.10424 -1.01306 1.08282 -3.10981 -1.03327 -3.12121 -1.03065 1.04588 -1.10362 0.98694 3.06347 3.05726 -1.14324 0.96997 0.92837 3.01105 -1.15893 -1.08727 0.99541 3.10862 -0.98487 1.12653 -3.06243 -3.13280 -1.02140 1.07283 1.12678 -3.04501 -0.95078 0.94141 3.02834 -1.16680 3.11284 -1.08342 1.00463 -1.16006 0.92687 3.01492 3.08318 -1.10625 0.99747 0.94166 3.03542 -1.14405 -1.09370 1.00006 3.10378 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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 0.00048 0.00055 0.00049 0.00056 0.00048 0.00056 -0.00001 0.00001 0.00000 0.00003 0.00007 0.00001 0.00006 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00000 0.00000 0.00000 -0.00006 0.00000 -0.00000 -0.00004 -0.00000 0.00003 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 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 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00048 0.00055 0.00049 0.00056 0.00048 0.00056 -0.00001 0.00001 0.00000 0.00003 0.00007 0.00001 0.00006 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00000 0.00000 0.00000 -0.00006 0.00000 -0.00000 -0.00004 -0.00000 0.00003 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.74733 2.05911 2.05471 2.05935 2.03493 2.59559 2.57221 2.56625 3.05751 2.49356 2.46106 2.47042 2.68392 3.09681 3.09802 1.89743 2.91064 2.91329 2.90033 2.06958 2.06896 2.07389 2.06507 2.07434 2.06939 2.07471 2.06614 2.06871 2.90714 2.90641 2.91086 2.07013 2.06035 2.07458 2.07164 2.07468 2.06650 2.07355 2.06808 2.07120 1.91428 1.87971 1.91417 1.91717 1.92100 1.91708 2.31860 2.11895 1.84561 1.81681 2.57165 1.89468 2.23214 2.09822 1.95283 1.82453 1.98500 1.59982 2.69835 1.66008 1.95493 1.98353 1.81213 1.76865 2.17804 2.45939 1.81070 1.91475 1.91537 1.99478 1.87220 1.87517 1.88733 1.94257 1.95320 1.93194 1.87912 1.87858 1.87517 1.95949 1.92480 1.94687 1.87522 1.88310 1.87061 1.92624 1.95307 1.94831 1.87155 1.87768 1.88359 1.96920 1.92975 1.92204 1.89844 1.86026 1.88087 1.93890 1.96734 1.92485 1.87961 1.87548 1.87398 1.94859 1.93023 1.95085 1.87513 1.88076 1.87483 1.93023 1.95461 1.94515 1.87738 1.87595 1.87710 1.05058 -2.09126 3.13645 -0.00538 -1.06103 2.08032 3.13853 0.00987 0.00304 -3.12563 0.00218 -3.13919 3.13854 -0.00283 -0.00248 -3.13988 3.13175 -0.00564 3.13912 -1.27382 1.31084 0.01074 1.88099 -1.81753 -3.14008 0.00131 0.00079 3.13260 -0.00526 -3.13789 -0.01160 -2.00433 2.00222 -0.98257 1.07024 -3.08964 0.78809 2.84090 -1.31898 2.78960 -1.44078 0.68253 2.62583 -1.52695 0.54973 0.86686 2.99727 -1.20923 -1.15521 0.97520 3.05188 0.01358 -1.10259 1.00095 3.09214 3.10104 -1.07861 1.01258 1.07540 -3.10425 -1.01307 1.08283 -3.10980 -1.03326 -3.12120 -1.03064 1.04590 -1.10361 0.98695 3.06348 3.05727 -1.14324 0.96997 0.92837 3.01105 -1.15892 -1.08727 0.99541 3.10862 -0.98487 1.12652 -3.06243 -3.13280 -1.02140 1.07283 1.12678 -3.04501 -0.95078 0.94141 3.02834 -1.16679 3.11284 -1.08341 1.00464 -1.16005 0.92688 3.01493 3.08318 -1.10625 0.99748 0.94166 3.03542 -1.14405 -1.09370 1.00006 3.10378 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000983 0.000119 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.310236e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 9 14 14 14 15 15 15 16 16 16 17 17 17 27 27 27 28 28 28 29 29 29 30 30 30 5 11 12 13 3 4 5 7 8 6 7 9 10 14 27 10 15 16 17 18 19 20 21 22 23 24 25 26 28 29 30 31 32 33 34 35 36 37 38 39 1.4538 1.0896 1.0873 1.0898 1.0768 1.3735 1.3612 1.358 1.618 1.3195 1.3023 1.3073 1.4203 1.6388 1.6394 1.0041 1.5402 1.5416 1.5348 1.0952 1.0948 1.0975 1.0928 1.0977 1.0951 1.0979 1.0934 1.0947 1.5384 1.538 1.5404 1.0955 1.0903 1.0978 1.0963 1.0979 1.0935 1.0973 1.0944 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 5 5 5 11 11 12 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 10 10 14 7 8 8 8 8 15 15 16 14 14 14 18 18 19 14 14 14 21 21 22 14 14 14 24 24 25 8 8 8 28 28 29 27 27 27 31 31 32 27 27 27 34 34 35 27 27 27 37 37 38 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 10 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 9 9 10 14 27 14 27 27 10 9 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 109.6797 107.6992 109.6744 109.8455 110.0651 109.8404 132.846 121.4071 105.7459 104.0955 147.3444 108.5574 127.8923 120.2191 111.8886 104.5377 113.7319 91.6629 154.6041 95.1156 112.0093 113.648 103.827 101.3364 124.7925 140.9126 103.7456 109.7068 109.7425 114.2922 107.2689 107.4393 108.1361 111.3011 111.9101 110.6917 107.6659 107.6348 107.4395 112.2706 110.2832 111.5473 107.4423 107.8936 107.1778 110.3653 111.9029 111.6299 107.2319 107.5832 107.9216 112.8266 110.5664 110.1249 108.7729 106.5851 107.7659 111.0907 112.7205 110.2861 107.6937 107.4568 107.371 111.6457 110.5943 111.7756 107.4369 107.7596 107.4199 110.5939 111.9909 111.4487 107.5658 107.4841 107.55 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 11 11 12 12 13 13 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 6 4 14 27 4 4 4 10 10 10 27 27 27 4 4 4 10 10 10 14 14 14 7 8 8 8 16 16 16 17 17 17 8 8 8 15 15 15 17 17 17 8 8 8 15 15 15 16 16 16 8 8 8 29 29 29 30 30 30 8 8 8 28 28 28 30 30 30 8 8 8 28 28 28 29 29 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 9 9 10 10 10 14 14 14 14 14 14 14 14 14 27 27 27 27 27 27 27 27 27 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 10 14 27 10 14 27 7 7 4 9 10 10 9 9 9 15 16 17 15 16 17 15 16 17 28 29 30 28 29 30 28 29 30 8 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 60.1663 -119.8519 179.6776 -0.3407 -60.8203 119.1614 179.8253 0.5645 0.1737 -179.0871 0.1206 -179.8624 179.8213 -0.1617 -0.1422 -179.9025 179.437 -0.3233 179.8594 -72.9833 75.1067 0.6157 107.773 -104.137 -179.9097 0.0747 0.0456 179.4869 -0.3014 -179.7898 -0.6649 -114.8395 114.7191 -56.2967 61.3207 -177.0227 45.1544 162.7719 -75.5715 159.8324 -82.5502 39.1064 150.4488 -87.4878 31.4973 49.6672 171.7306 -69.2842 -66.1886 55.8748 174.8599 0.7782 -63.173 57.3509 177.167 177.6771 -61.7991 58.0171 61.6161 -177.8601 -58.044 62.041 -178.1788 -59.2022 -178.832 -59.0518 59.9248 -63.2328 56.5474 175.524 175.1683 -65.5029 55.5752 53.1916 172.5204 -66.4016 -62.2962 57.0326 178.1107 -56.4287 64.5454 -175.4641 -179.496 -58.5218 61.4687 64.5598 -174.466 -54.4755 53.9389 173.5111 -66.8526 178.3526 -62.0752 57.5611 -66.4663 53.106 172.7422 176.6532 -63.3834 57.1511 53.9532 173.9165 -65.549 -62.6642 57.2992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2.529252 0.000000 2.824457 1.076837 0.000000 3.605200 1.373526 2.248948 0.000000 1.453824 1.361154 2.130718 2.180371 0.000000 2.405381 2.221060 3.228475 2.227960 1.319539 0.000000 3.462727 2.153894 3.220961 1.358001 2.073647 1.302339 0.000000 5.222663 2.871664 3.469035 1.617965 3.795713 3.630025 2.420850 0.000000 4.768294 3.155674 4.137498 1.912122 3.361483 2.545804 1.307290 1.924328 0.000000 5.559380 3.614300 4.460683 2.246060 4.114059 3.473891 2.180559 1.420273 1.004074 0.000000 1.089633 2.858033 2.905959 4.029671 2.089942 3.113218 4.057210 5.604817 5.328207 6.058230 0.000000 1.087303 3.364299 3.838504 4.205630 2.063247 2.450753 3.710663 5.799064 4.991010 5.888890 1.781557 0.000000 1.089760 2.861839 2.912023 4.029229 2.089972 3.109311 4.054250 5.599515 5.323283 6.054238 1.785965 1.781606 0.000000 6.031597 3.698731 4.091129 2.700120 4.685709 4.616360 3.501187 1.638759 2.998644 2.411473 6.145374 6.651785 6.547160 0.000000 5.912740 4.008264 4.566720 3.095355 4.647019 4.377751 3.424909 2.600034 2.996280 2.724331 5.924940 6.364845 6.646589 1.540247 0.000000 5.957079 3.624590 3.602207 3.149046 4.806576 5.141043 4.266222 2.601730 4.163565 3.751652 5.866297 6.756219 6.380442 1.541645 2.481694 0.000000 7.537769 5.165408 5.516298 4.083196 6.163228 5.987545 4.778564 2.666555 3.970315 3.115671 7.678960 8.133989 8.018816 1.534787 2.478882 2.491034 0.000000 6.318497 4.561637 5.283752 3.471679 5.010364 4.451143 3.435348 2.864259 2.708095 2.418956 6.455922 6.618980 7.085780 2.190277 1.095173 3.456829 2.741410 0.000000 4.974973 3.346013 3.942572 2.694063 3.810244 3.617965 2.913780 2.824539 2.903852 2.991344 4.921123 5.403509 5.783083 2.197626 1.094847 2.752568 3.456945 1.768003 0.000000 6.688060 4.857790 5.276564 4.091843 5.520244 5.340564 4.477567 3.570945 4.085410 3.770847 6.554346 7.160740 7.452439 2.184331 1.097455 2.703996 2.703562 1.769758 1.767286 0.000000 6.370898 3.944303 3.741276 3.545592 5.249875 5.688980 4.799001 2.869846 4.682667 4.184793 6.340004 7.246481 6.624011 2.201768 3.461618 1.092786 2.782717 4.339631 3.772975 3.720233 0.000000 6.740373 4.558726 4.485967 4.137613 5.665281 5.986348 5.150331 3.569753 4.999259 4.560139 6.517439 7.521219 7.230403 2.180566 2.706916 1.097691 2.700253 3.714056 3.083116 2.464054 1.765849 0.000000 5.034865 2.870035 2.736298 2.767721 4.016034 4.541906 3.900070 2.836325 4.134736 3.981994 4.849358 5.877368 5.475239 2.194520 2.732095 1.095074 3.462787 3.758635 2.547393 3.047020 1.768822 1.764692 0.000000 8.143338 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Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 2.55D-14 1.00D-09 XBig12= 7.68D+01 2.66D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 2.55D-14 1.00D-09 XBig12= 9.89D+00 5.83D-01. 117 vectors produced by pass 2 Test12= 2.55D-14 1.00D-09 XBig12= 1.49D-01 3.65D-02. 117 vectors produced by pass 3 Test12= 2.55D-14 1.00D-09 XBig12= 1.28D-03 4.36D-03. 117 vectors produced by pass 4 Test12= 2.55D-14 1.00D-09 XBig12= 1.07D-05 3.99D-04. 117 vectors produced by pass 5 Test12= 2.55D-14 1.00D-09 XBig12= 6.46D-08 1.96D-05. 113 vectors produced by pass 6 Test12= 2.55D-14 1.00D-09 XBig12= 3.90D-10 1.34D-06. 30 vectors produced by pass 7 Test12= 2.55D-14 1.00D-09 XBig12= 2.11D-12 1.11D-07. 3 vectors produced by pass 8 Test12= 2.55D-14 1.00D-09 XBig12= 1.11D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 848 with 120 vectors. Isotropic polarizability for W= 0.000000 193.68 Bohr**3. 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1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 H 1S 2S 3S 4S 5PX 5PY 5PZ 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 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 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 8 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 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 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 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 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 17 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 28 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 29 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 30 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 31 H 1S 2S 3S 4S 5PX 5PY 5PZ 32 H 1S 2S 3S 4S 5PX 5PY 5PZ 33 H 1S 2S 3S 4S 5PX 5PY 5PZ 34 H 1S 2S 3S 4S 5PX 5PY 5PZ 35 H 1S 2S 3S 4S 5PX 5PY 5PZ 36 H 1S 2S 3S 4S 5PX 5PY 5PZ 37 H 1S 2S 3S 4S 5PX 5PY 5PZ 38 H 1S 2S 3S 4S 5PX 5PY 5PZ 39 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 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 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|8 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|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 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|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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|29 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|30 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10433 0.88492 0.17742 0.23131 0.23117 0.74031 0.44886 0.54740 0.54809 0.48931 0.13064 0.34086 0.33963 0.07039 -0.01689 0.01075 0.01511 0.00951 0.01512 0.00744 0.01692 0.00860 1.10437 0.88460 0.23899 0.20841 0.19488 0.75186 0.52740 0.47704 0.48230 0.48627 0.19503 0.16343 0.34004 0.11497 0.08290 0.01784 0.05307 0.00721 0.01175 0.01101 0.01741 0.02608 0.26915 0.47946 0.01705 -0.06886 0.00758 0.01114 0.00723 1.10459 0.88434 0.24923 0.20821 0.16954 0.76806 0.55059 0.48582 0.42481 0.52960 0.20055 0.16613 0.32442 0.38023 0.01269 0.24053 0.11952 0.00831 0.01276 0.01335 0.02791 0.01498 1.09540 0.89594 0.25256 0.25529 0.27959 0.87086 0.58693 0.59017 0.63464 0.61243 0.29207 0.30379 0.49457 -0.33685 -0.07326 -0.06956 -0.07838 0.00589 0.00843 0.00874 0.01487 0.01610 1.09591 0.89537 0.20894 0.28694 0.23987 0.92911 0.50561 0.64000 0.55240 0.82781 0.11072 0.30752 0.39353 -0.19595 0.13034 0.10632 0.03543 0.00677 0.01306 0.00784 0.00956 0.02257 1.09561 0.89564 0.26879 0.25351 0.24692 0.89511 0.61571 0.57973 0.57077 0.72579 0.31418 0.28575 0.46023 -0.54313 0.21436 -0.01093 -0.04140 0.00570 0.00727 0.00679 0.01477 0.01278 1.13250 0.85428 0.13824 0.13149 0.18883 0.62328 0.32955 0.32035 0.40871 0.20559 0.02338 0.10815 0.11663 -0.13136 0.07800 0.04457 0.02786 0.03362 0.01779 0.02578 0.01993 0.02299 0.18774 0.42747 0.01119 -0.03303 0.03547 0.01622 0.00598 0.25785 0.57200 0.26430 0.02155 0.00723 0.00507 0.00212 0.27073 0.47485 0.03090 -0.00238 0.00500 0.00796 0.00900 0.26955 0.46834 0.01789 0.00060 0.00298 0.01294 0.00614 0.27070 0.47496 0.02949 -0.00240 0.00555 0.00502 0.01139 1.10443 0.88514 0.19937 0.21015 0.21021 0.72149 0.48997 0.50897 0.51076 0.52338 0.26409 0.29842 0.30994 -0.45143 -0.13731 0.02800 0.02047 0.01620 0.00968 0.01335 0.01186 0.01751 1.10432 0.88487 0.21588 0.21569 0.20926 0.73594 0.50790 0.50790 0.49941 0.49506 0.35024 0.33115 0.27348 0.25155 0.02174 0.00100 0.01589 0.01154 0.00568 0.01335 0.00466 0.01206 1.10432 0.88488 0.21340 0.21103 0.21657 0.73484 0.50542 0.50242 0.50933 0.49235 0.30047 0.30293 0.35166 0.19864 0.00509 0.04328 0.00007 0.00825 0.00328 0.01565 0.01134 0.00859 1.10431 0.88490 0.21203 0.21351 0.21613 0.73521 0.50522 0.50501 0.50759 0.48270 0.26414 0.33261 0.34324 0.07364 -0.02543 0.02886 -0.00322 0.00857 0.00518 0.01356 0.00626 0.01384 0.27244 0.48195 0.05717 -0.00020 0.00839 0.00900 0.00453 0.27298 0.47976 0.06006 -0.02150 0.01122 0.00614 0.00499 0.27222 0.47965 0.07068 0.00324 0.00522 0.00848 0.00802 0.27342 0.47658 0.07009 0.01053 0.00478 0.00628 0.01160 0.27183 0.47945 0.07046 -0.00543 0.00506 0.00819 0.00852 0.27323 0.48019 0.08083 -0.00547 0.01119 0.00571 0.00535 0.27235 0.48040 0.07464 -0.00821 0.00485 0.00782 0.00908 0.27366 0.48036 0.07495 -0.00821 0.00468 0.00694 0.01100 0.27277 0.47934 0.06117 -0.01115 0.00838 0.00869 0.00481 1.10443 0.88514 0.19938 0.19709 0.22319 0.72194 0.49013 0.48424 0.53548 0.52344 0.26721 0.26832 0.34553 -0.40016 -0.08919 -0.01754 0.12165 0.01266 0.01070 0.01365 0.01719 0.01434 1.10431 0.88490 0.21036 0.21716 0.21437 0.73495 0.50301 0.51006 0.50554 0.48501 0.24759 0.34223 0.34417 0.12616 -0.01025 -0.00554 0.01252 0.01305 0.00836 0.00492 0.00800 0.01264 1.10432 0.88487 0.21427 0.21328 0.21313 0.73504 0.50575 0.50677 0.50378 0.48944 0.33001 0.28083 0.34736 0.10655 -0.00282 0.04250 0.03460 0.01633 0.00272 0.00733 0.01252 0.00858 1.10433 0.88488 0.21516 0.21312 0.21248 0.73624 0.50725 0.50581 0.50243 0.48628 0.32541 0.28764 0.33811 0.17110 -0.01548 -0.01192 0.04901 0.01568 0.00367 0.00760 0.01502 0.00556 0.27236 0.48205 0.05869 -0.00572 0.00561 0.01017 0.00619 0.27412 0.47673 0.07990 0.02345 0.00658 0.01007 0.00649 0.27226 0.48130 0.07642 -0.00202 0.00459 0.00498 0.01223 0.27273 0.48240 0.06827 -0.01782 0.01193 0.00472 0.00512 0.27184 0.47970 0.06951 -0.00835 0.00492 0.00450 0.01233 0.27347 0.47697 0.07243 -0.01854 0.00666 0.00974 0.00605 0.27237 0.47927 0.06727 -0.00799 0.00528 0.00457 0.01186 0.27322 0.48215 0.06615 -0.00140 0.01263 0.00471 0.00493 0.27252 0.48011 0.05851 -0.00336 0.00544 0.01046 0.00598 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 C C H C N N N B H H H H H C C C C H H H H H H H H H C C C C H H H H H H H H H -0.351218 -0.396869 0.277250 -0.896172 0.339772 -0.129664 0.126033 0.279839 0.348969 -0.130122 0.203939 0.221557 0.205292 0.235342 -0.668587 -0.623810 -0.427844 0.166721 0.186343 0.152483 0.146733 0.161917 0.148979 0.159067 0.156625 0.175994 0.071181 -0.473499 -0.557168 -0.559355 0.170653 0.122650 0.150237 0.172651 0.165552 0.173220 0.167371 0.157600 0.170338 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 14 15 16 17 27 28 29 30 C C C N N N B C C C C C C C C 0.279569 -0.119618 -0.896172 0.339772 -0.129664 0.475002 0.149717 0.235342 -0.163039 -0.166181 0.063841 0.071181 -0.029959 -0.045745 -0.064046 -0.00000 211.463 19.646 191.700 -9.564 -6.446 177.868 196.551 3.864 193.209 -3.286 -11.712 166.329 -1327.6011 -5.7913 -0.0007 -0.0005 -0.0004 8.0361 8.7817 43.9956 46.5228 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1327.6011 43.9111 46.4776 57.8272 75.2543 100.5918 148.5774 183.0442 198.6755 221.4007 237.8024 253.4054 266.1982 268.2758 279.5586 288.3223 310.7970 317.4907 325.5918 348.5518 364.2024 382.0686 405.7404 410.2225 414.9869 439.6018 491.9249 559.5142 668.1572 698.3593 729.7099 733.0764 753.7645 825.0223 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