Gaussian 16 GINC-IRENE4301 PENASFRA cyclo_dibenzofuran_prot AS64L-G16RevC.02 16-Feb-2024 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 269.02039999999994 1 1 AuxInfo=1/0/N:21,25,41,35,38,15,8,13,6,17,10,33,31,2,4,18,7,1,5,30,20,3/E:(1,2)(4,5)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,21.4/rA:45nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HN4CHHHCHHHHBCHCHCHHCHHCHHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s7;s20;s21;s21;s21;s20;s25;s25;s25;s20;s18;s30;s31;s30;s33;s33;s35;s35;s31;s38;s38;s35s38;s41;s41;s33;s31;/rC:-.1304,.8397,.5883;.8101,1.8322,.2896;.4812,-.42,.5613;2.0675,1.1468,.0481;1.7612,-.2027,.2383;3.3734,1.4796,-.3022;2.6919,-1.2092,.0955;4.3163,.465,-.4507;3.659,2.5128,-.4605;3.9907,-.8812,-.2585;5.3335,.7177,-.7229;4.7508,-1.642,-.3841;.3991,3.1659,.2859;1.0892,3.9703,.0593;-.9303,3.4123,.5898;-1.2917,4.4355,.605;-1.8248,2.3685,.8763;-1.4767,1.0104,.8829;-2.8507,2.6341,1.1101;2.1855,-2.5781,.2935;1.5836,-3.1234,-.9685;2.371,-3.1894,-1.7166;1.1634,-4.1053,-.7572;.8002,-2.4406,-1.2917;3.1745,-3.5169,.8956;2.6576,-4.4411,1.1463;3.9577,-3.7189,.1681;3.5921,-3.0583,1.789;1.4098,-2.4808,.9571;-2.4644,-.2574,1.2131;-4.0056,.2081,1.523;-4.0605,1.0111,2.2737;-2.4935,-1.3171,-.0519;-1.4854,-1.5978,-.3897;-3.298,-.7791,-1.2427;-2.8121,.1282,-1.6319;-3.3239,-1.496,-2.0763;-4.7818,.6354,.2652;-4.3543,1.5616,-.1426;-5.8312,.8637,.4991;-4.7321,-.4263,-.8376;-5.2307,-1.3385,-.479;-5.2994,-.0839,-1.7125;-2.9705,-2.253,.2823;-4.5412,-.6428,1.9722; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=cyclo_dibenzofuran_prot.log nprocshared=128 mem=30GB chk=cyclo_dibenzofuran_prot.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,18=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 cyclo_dibenzofuran_prot Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 20 21 21 21 25 25 25 30 30 31 31 31 33 33 33 35 35 35 38 38 38 41 41 2 3 18 4 13 5 5 6 7 8 9 10 20 10 11 12 14 15 16 17 18 19 30 21 25 29 22 23 24 26 27 28 31 33 32 38 45 34 35 44 36 37 41 39 40 41 42 43 1.3996 1.4006 1.3886 1.4523 1.3956 1.3378 1.3968 1.3924 1.3783 1.3931 1.0835 1.3856 1.4729 1.3983 1.0829 1.0828 1.0839 1.3858 1.0852 1.4042 1.402 1.0853 1.6407 1.5008 1.4906 1.0254 1.0881 1.0887 1.0882 1.0882 1.0879 1.0876 1.6395 1.6504 1.1007 1.5385 1.1013 1.0997 1.5345 1.1023 1.1003 1.0998 1.5314 1.0986 1.0991 1.5316 1.0998 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 7 7 7 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27 18 18 31 30 30 30 32 32 38 30 30 30 34 34 35 33 33 33 36 36 37 31 31 31 39 39 40 35 35 35 38 38 42 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 30 30 30 31 31 31 31 31 31 33 33 33 33 33 33 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 20 20 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 30 30 21 25 29 25 29 29 22 23 24 23 24 24 26 27 28 27 28 28 31 33 33 32 38 45 38 45 45 34 35 44 35 44 44 36 37 41 37 41 41 39 40 41 40 41 41 38 42 43 42 43 43 109.892 127.5611 122.546 106.4146 118.7065 134.8785 106.0432 104.0899 137.8152 118.0931 113.5549 123.533 122.9104 119.1759 120.7938 120.0302 119.1122 115.6345 125.2155 121.9332 119.5096 118.5572 118.774 121.4259 119.7997 121.488 116.8675 121.6442 119.3514 121.575 119.0735 124.2543 117.6542 118.0913 111.0255 122.0987 126.8661 111.2527 114.3001 105.004 112.1443 105.976 107.4759 108.0573 108.6128 108.088 110.9749 110.7832 110.2269 108.2272 108.9333 108.7195 109.7778 110.569 110.5577 112.6153 110.6408 108.0934 112.5186 113.4931 108.3571 109.2574 105.1414 107.6162 112.5318 112.2663 108.6867 109.3706 105.852 107.8241 109.3952 111.8387 111.4964 106.2495 108.4902 109.1837 109.9531 111.4372 112.3184 105.9871 107.7257 109.1578 112.3692 108.6463 110.185 108.9954 109.94 106.5166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 20 20 5 5 5 10 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 17 17 7 7 7 25 25 25 29 29 29 7 7 7 21 21 21 29 29 29 18 18 18 33 33 33 18 18 18 31 31 31 30 30 30 32 32 32 45 45 45 30 30 30 34 34 34 44 44 44 33 33 33 36 36 36 37 37 37 31 31 31 39 39 39 40 40 40 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 20 20 20 20 20 20 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 30 30 30 30 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 31 31 31 31 31 31 33 33 33 33 33 33 38 38 38 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 4 13 4 13 5 5 17 30 17 30 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 20 10 20 10 11 10 11 8 12 8 12 21 25 29 21 25 29 7 12 7 12 16 17 16 17 18 19 18 19 1 30 1 30 31 33 31 33 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 32 38 45 32 38 45 34 35 44 34 35 44 39 40 41 39 40 41 39 40 41 36 37 41 36 37 41 36 37 41 38 42 43 38 42 43 38 42 43 35 42 43 35 42 43 35 42 43 0.7503 -179.0473 -179.5854 0.617 -0.6883 179.6274 -1.1541 179.9045 178.4714 -0.47 -0.511 178.9607 179.2384 -1.2899 -179.9032 0.3084 0.3709 -179.4175 0.3534 -179.1928 0.0993 179.6487 -179.4986 0.0508 -179.3139 0.577 0.1053 179.9962 179.184 1.3024 -0.3205 -178.202 0.0084 -179.9941 -179.8834 0.1141 0.4222 -179.792 178.0843 -2.1299 84.8662 -146.8634 -29.3378 -92.8683 35.4021 152.9277 -0.2764 179.9343 179.7262 -0.0632 179.5991 -0.5497 -0.189 179.6623 -0.0771 179.7479 179.7746 -0.4005 0.8621 179.7412 -178.9621 -0.0831 -179.8079 -58.7147 1.4273 122.5205 63.3699 -176.1605 -56.5708 -66.0492 54.4204 174.0101 176.966 -62.5644 57.0253 170.9371 -69.7495 50.7951 -61.2458 58.0676 178.6122 54.8363 174.1497 -65.3057 -50.3877 74.3287 -166.2044 -172.9244 -48.2079 71.2589 50.3482 -73.5613 167.2525 174.0842 50.1747 -69.0115 -67.303 175.4817 52.6417 59.153 -58.0623 179.0978 172.808 55.5928 -67.2472 63.3201 -179.2488 -56.6808 -62.3324 55.0986 177.6667 -176.9895 -59.5584 63.0096 59.3861 -61.3009 -177.643 -61.147 178.166 61.8239 -176.535 62.778 -53.564 -57.0947 63.391 179.7968 64.1359 -175.3784 -58.9726 178.7904 -60.7238 55.6819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00243 0.00304 0.00450 0.00552 0.00719 0.01092 0.01178 0.01493 0.01573 0.01676 0.01886 0.01963 0.01974 0.02088 0.02111 0.02163 0.02174 0.02184 0.02193 0.02218 0.02295 0.02313 0.02432 0.02568 0.02941 0.03042 0.03264 0.03399 0.04004 0.04124 0.04648 0.04800 0.04863 0.05053 0.05445 0.05550 0.05690 0.05791 0.05930 0.06257 0.06363 0.06502 0.07085 0.07859 0.08141 0.08192 0.08346 0.08478 0.09105 0.10035 0.11892 0.12217 0.15291 0.15559 0.15772 0.15877 0.15928 0.16018 0.16057 0.16113 0.16210 0.16694 0.16969 0.17355 0.17558 0.18491 0.19047 0.20573 0.21271 0.21377 0.21852 0.22307 0.22692 0.23060 0.23522 0.24116 0.24657 0.25197 0.25860 0.26642 0.27757 0.28113 0.28532 0.28737 0.29431 0.31906 0.32386 0.33364 0.33623 0.33698 0.33735 0.33763 0.33769 0.33880 0.33961 0.34141 0.34341 0.34859 0.35187 0.35232 0.35310 0.35379 0.35467 0.35560 0.35625 0.35643 0.35839 0.35976 0.36658 0.37111 0.38148 0.39135 0.40175 0.40661 0.41977 0.43870 0.44217 0.45094 0.45423 0.45847 0.46027 0.46463 0.47802 0.48260 0.49199 0.51950 0.53861 0.66049 -7.39986393e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 2.64143 2.61941 2.63137 2.74512 2.63160 2.55567 2.63407 2.62917 2.60482 2.62912 2.04665 2.61785 2.77846 2.63936 2.04554 2.04813 2.04763 2.61905 2.04710 2.64155 2.65179 2.04794 2.97798 2.83006 2.83159 1.93592 2.05505 2.05676 2.05509 2.05702 2.05586 2.05566 2.96753 2.98188 2.06782 2.90212 2.09053 2.06914 2.90440 2.08931 2.07268 2.06890 2.88910 2.07262 2.06740 2.88881 2.07605 2.06740 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-0.90171 1.12778 -3.00366 -2.90813 -0.87865 1.27310 1.05857 -1.05820 -3.09491 -1.04885 3.11757 1.08086 -3.07007 1.09634 -0.94037 -1.04379 1.07393 3.11004 1.06436 -3.10110 -1.06499 3.08946 -1.07600 0.96011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.000939 0.000215 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.303553e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 20 21 21 21 25 25 25 30 30 31 31 31 33 33 33 35 35 35 38 38 38 41 41 2 3 18 4 13 5 5 6 7 8 9 10 20 10 11 12 14 15 16 17 18 19 30 21 25 29 22 23 24 26 27 28 31 33 32 38 45 34 35 44 36 37 41 39 40 41 42 43 1.3978 1.3861 1.3925 1.4527 1.3926 1.3524 1.3939 1.3913 1.3784 1.3913 1.083 1.3853 1.4703 1.3967 1.0825 1.0838 1.0836 1.3859 1.0833 1.3978 1.4033 1.0837 1.5759 1.4976 1.4984 1.0244 1.0875 1.0884 1.0875 1.0885 1.0879 1.0878 1.5703 1.5779 1.0942 1.5357 1.1063 1.0949 1.5369 1.1056 1.0968 1.0948 1.5288 1.0968 1.094 1.5287 1.0986 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 7 7 7 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27 18 18 31 30 30 30 32 32 38 30 30 30 34 34 35 33 33 33 36 36 37 31 31 31 39 39 40 35 35 35 38 38 42 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 30 30 30 31 31 31 31 31 31 33 33 33 33 33 33 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 20 20 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 30 30 21 25 29 25 29 29 22 23 24 23 24 24 26 27 28 27 28 28 31 33 33 32 38 45 38 45 45 34 35 44 35 44 44 36 37 41 37 41 41 39 40 41 40 41 41 38 42 43 42 43 43 110.4508 125.3364 124.1958 106.2506 119.1587 134.5906 106.0038 104.2622 136.9139 118.8221 113.0311 124.4712 122.4977 118.8396 120.8821 120.2779 118.8316 117.6979 123.4565 121.664 119.6089 118.7271 119.3353 120.9945 119.6697 120.9735 117.96 121.0665 119.6765 120.9363 119.3856 123.3978 118.0083 118.5896 113.1931 124.59 122.2142 112.9964 111.7722 105.4435 112.3776 106.7865 106.8902 108.8613 108.3105 108.3131 110.1462 110.3424 110.8013 108.6741 108.2395 108.1414 110.6073 110.8655 110.2261 120.0964 121.7131 117.9438 114.1488 115.465 102.227 111.0273 104.1523 108.6354 112.5454 114.5849 104.1063 111.1018 104.8276 108.8966 109.0871 110.3613 112.3875 106.1704 108.545 110.075 109.1978 110.2819 112.1204 106.2867 108.6557 110.1099 111.6067 109.496 109.7926 109.4017 109.8278 106.5856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 20 20 5 5 5 10 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 17 17 7 7 7 25 25 25 29 29 29 7 7 7 21 21 21 29 29 29 18 18 18 33 33 33 18 18 18 31 31 31 30 30 30 32 32 32 45 45 45 30 30 30 34 34 34 44 44 44 33 33 33 36 36 36 37 37 37 31 31 31 39 39 39 40 40 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 20 20 20 20 20 20 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 30 30 30 30 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 31 31 31 31 31 31 33 33 33 33 33 33 38 38 38 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 4 13 4 13 5 5 17 30 17 30 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 20 10 20 10 11 10 11 8 12 8 12 21 25 29 21 25 29 7 12 7 12 16 17 16 17 18 19 18 19 1 30 1 30 31 33 31 33 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 32 38 45 32 38 45 34 35 44 34 35 44 39 40 41 39 40 41 39 40 41 36 37 41 36 37 41 36 37 41 38 42 43 38 42 43 38 42 43 35 42 43 35 42 43 35 42 -0.0159 -179.9394 178.5297 -1.3938 -0.2158 -178.7814 0.8461 -179.735 179.1985 -1.3826 0.2324 -179.2418 -179.8615 0.6644 -179.5026 0.591 0.6006 -179.3059 0.3836 -179.6529 -0.3887 179.647 179.2014 -0.763 179.3848 -0.3986 -0.0335 -179.8169 -178.7452 -0.0578 1.215 179.9024 0.3546 -179.6087 -179.8607 0.176 -0.8612 178.8925 -179.4681 0.2856 123.6459 -108.4128 7.3671 -57.7324 70.2089 -174.0112 0.0971 -179.6599 -179.9393 0.3037 -179.8482 0.6083 0.2455 -179.2981 -1.1776 179.5932 179.2775 0.0483 0.4414 -178.9931 179.6663 0.2318 153.4997 -20.6761 -27.1317 158.6925 66.1978 -174.0386 -53.8035 -61.4267 58.3368 178.572 -178.3233 -58.5598 61.6754 174.6187 -65.2123 54.1962 -57.1102 63.0589 -177.5327 59.7245 179.8935 -60.698 28.6709 159.1411 -83.1265 -156.9369 -26.4667 91.2657 -30.6634 -158.8783 82.2928 155.0402 26.8253 -92.0035 -78.3537 165.2061 42.1211 53.5995 -62.8406 174.0743 167.5577 51.1176 -71.9675 77.2847 -166.4354 -43.1476 -51.655 64.625 -172.0873 -166.6179 -50.338 72.9498 60.6496 -60.6322 -177.3267 -60.0951 178.623 61.9285 -175.9025 62.8156 -53.8788 -59.8064 61.5303 178.1902 60.9823 -177.681 -61.0211 177.0116 -61.6518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 6 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 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 5 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.02039999999994 AuxInfo=1/0/N:21,25,41,35,38,15,8,13,6,17,10,33,31,2,4,18,7,1,5,30,20,3/E:(1,2)(4,5)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,21.4/rA:45nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HN4CHHHCHHHHBCHCHCHHCHHCHHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s7;s20;s21;s21;s21;s20;s25;s25;s25;s20;s18;s30;s31;s30;s33;s33;s35;s35;s31;s38;s38;s35s38;s41;s41;s33;s31;/rC:-.1304,.8397,.5883;.8101,1.8322,.2896;.4812,-.42,.5613;2.0675,1.1468,.0481;1.7612,-.2027,.2383;3.3734,1.4796,-.3022;2.6919,-1.2093,.0955;4.3163,.465,-.4507;3.659,2.5128,-.4605;3.9907,-.8812,-.2585;5.3335,.7178,-.7229;4.7509,-1.642,-.3841;.3991,3.1659,.2859;1.0892,3.9704,.0593;-.9303,3.4123,.5898;-1.2917,4.4355,.605;-1.8248,2.3685,.8763;-1.4767,1.0104,.8829;-2.8507,2.6341,1.1101;2.1855,-2.5781,.2935;1.5836,-3.1234,-.9685;2.371,-3.1894,-1.7166;1.1634,-4.1053,-.7572;.8002,-2.4406,-1.2917;3.1745,-3.5169,.8956;2.6576,-4.4411,1.1463;3.9577,-3.7189,.1681;3.5921,-3.0583,1.7889;1.4098,-2.4808,.9571;-2.4644,-.2574,1.2131;-4.0056,.2081,1.5229;-4.0605,1.0111,2.2737;-2.4935,-1.3171,-.0519;-1.4854,-1.5978,-.3898;-3.298,-.7791,-1.2427;-2.8121,.1282,-1.6319;-3.3239,-1.496,-2.0763;-4.7818,.6354,.2652;-4.3543,1.5616,-.1426;-5.8312,.8637,.4991;-4.7321,-.4263,-.8376;-5.2307,-1.3385,-.479;-5.2994,-.0839,-1.7125;-2.9705,-2.253,.2823;-4.5412,-.6428,1.9722; 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0.66079 0.41147 0.35980 0.20172 0.29890 0.03525 0.02162 0.03775 0.07041 0.05065 0.03138 0.04776 0.01519 0.02048 0.01695 0.02951 0.03224 1.10425 0.88496 0.22114 0.21166 0.21178 0.72622 0.53101 0.50187 0.50872 0.48948 0.27738 0.36037 0.36972 0.01108 -0.05245 0.00834 -0.03847 0.00916 0.00814 0.00555 0.01346 0.00786 0.27063 0.48182 0.06381 -0.00066 0.00579 0.01271 0.00560 1.10427 0.88492 0.20808 0.22538 0.20962 0.72637 0.49983 0.53600 0.50302 0.49421 0.31331 0.36297 0.34599 -0.13198 0.09812 -0.11690 -0.00260 0.00416 0.01501 0.00826 0.00865 0.00839 0.27143 0.47643 0.05316 -0.03091 0.00846 0.00612 0.00895 1.10433 0.88506 0.20651 0.21612 0.21236 0.73249 0.50634 0.51108 0.50902 0.47584 0.20937 0.35237 0.28856 0.31280 0.08234 0.06859 -0.04570 0.01057 0.01366 0.01102 0.01553 0.00902 0.27344 0.48366 0.04278 0.00898 0.00506 0.00649 0.00976 0.27457 0.48679 0.05060 -0.01182 0.00455 0.01191 0.00522 1.10433 0.88507 0.20996 0.20820 0.21700 0.73173 0.50661 0.50782 0.51441 0.48519 0.28316 0.22396 0.33642 0.16957 -0.03267 -0.02022 0.06844 0.00779 0.01496 0.01216 0.01420 0.01066 0.27347 0.48479 0.04460 -0.00522 0.00506 0.00619 0.01006 0.27423 0.48433 0.04231 -0.00899 0.00928 0.00448 0.00797 1.10432 0.88506 0.21408 0.21064 0.21229 0.73173 0.51173 0.50907 0.50979 0.48960 0.30660 0.25397 0.29529 0.03322 0.03082 -0.04011 -0.03435 0.01001 0.01173 0.01378 0.01155 0.01173 0.27300 0.48494 0.05965 0.02294 0.00499 0.00621 0.00991 0.27355 0.48398 0.04047 -0.02983 0.01013 0.00608 0.00558 0.26503 0.48523 0.04483 0.00963 0.00574 0.00917 0.00873 0.26338 0.48392 0.02666 -0.02490 0.00605 0.00578 0.01203 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 C C O C C C C C H C H H C H C H C C H N C H H H C H H H H B C H C H C H H C H H C H H H H -0.273544 1.005337 0.043899 0.738370 -0.497290 -0.567809 -0.236635 -0.382525 0.215996 -0.338119 0.272784 0.223787 -0.501887 0.221943 -0.707226 0.261648 -0.055909 0.234732 0.212674 0.054513 -0.338470 0.234556 0.231836 0.249199 -0.400055 0.231860 0.250432 0.242062 0.433261 0.216283 -0.371218 0.160287 -0.305078 0.206355 -0.687288 0.169824 0.178183 -0.458762 0.181052 0.186389 -0.282548 0.138349 0.210027 0.171639 0.227087 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 74 75 76 77 78 79 80 81 82 83 O O O O O V V V V V -0.407688 -0.404836 -0.391547 -0.365518 -0.358998 -0.049508 -0.022827 -0.009744 -0.001574 0.005413 1.329235 1.316033 1.325306 1.424849 1.225206 1.250456 1.186116 0.312208 1.429971 0.278150 8.885751740165D+02 9.2510 -8.1934 -0.7988 12.3835 -85.3959 -77.0687 -126.1017 -21.5107 -3.7090 8.0893 10.7929 19.1201 -29.9129 -21.5107 -3.7090 8.0893 146.6309 -93.7372 -65.9717 98.2199 -44.4034 -20.4270 11.4637 -36.2734 -14.3571 14.9586 -6053.9427 -2478.0184 -523.9452 86.5667 85.2437 -27.9555 -192.7301 74.3993 -312.0944 -1379.0223 -1231.9958 -579.2681 -46.8086 6.1143 27.0918 0 -892.4773405 5.908E-9 8.358E-6 8.0242244,14.2153152,-22.2395397,-15.9926572,-2.7575723,6.0141737 C01 [X(C19H23B1N1O1)] 3.6591273 -3.2512695 -0.5501804 -0.000000997 0.000005149 -0.000002106 -0.000008110 0.000000036 -0.000003531 0.000001808 0.000012684 0.000003375 -0.000008429 0.000003318 0.000008922 -0.000001936 -0.000000323 0.000004871 -0.000001939 0.000004071 0.000011156 0.000012183 0.000000007 -0.000000686 -0.000000911 0.000011946 0.000011662 -0.000005936 0.000008030 0.000008312 -0.000013995 0.000005511 0.000004102 -0.000002142 0.000012403 0.000007601 0.000009479 0.000006628 0.000010213 -0.000006578 0.000001160 0.000013937 -0.000010564 0.000003201 0.000006270 -0.000010501 -0.000000125 0.000006022 -0.000012847 -0.000001847 0.000004441 -0.000009560 -0.000000306 -0.000000993 0.000001707 -0.000015144 0.000004070 -0.000007624 -0.000005399 -0.000000463 -0.000004502 0.000006680 -0.000001476 0.000009994 0.000034295 -0.000010354 0.000011832 0.000004685 -0.000008458 0.000004658 -0.000009637 0.000010050 0.000015052 0.000000687 0.000005273 0.000014132 0.000005280 0.000001024 0.000009140 0.000006228 0.000000387 0.000000966 0.000006738 0.000001283 -0.000001962 0.000007598 0.000000543 0.000014107 0.000018263 0.000010413 0.000001685 0.000006964 -0.000004340 0.000000369 0.000001813 -0.000007398 -0.000014258 -0.000014708 -0.000003622 -0.000013353 -0.000007738 -0.000002466 0.000007611 -0.000008642 -0.000005208 0.000008286 -0.000006751 -0.000008113 0.000005407 -0.000006690 -0.000006025 0.000006498 -0.000004756 -0.000007075 -0.000005639 -0.000011253 -0.000005909 -0.000001519 -0.000011691 -0.000007769 -0.000002339 -0.000012489 -0.000008611 0.000003047 -0.000008621 -0.000005466 0.000003580 -0.000009506 -0.000009201 0.000003279 -0.000010163 -0.000011672 0.000003760 -0.000012716 -0.000011809 -0.000002941 -0.000014871 -0.000001173 269.02039999999994 AuxInfo=1/0/N:21,25,41,35,38,15,8,13,6,17,10,33,31,2,4,18,7,1,5,30,20,3/E:(1,2)(4,5)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,21.4/rA:45nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HN4CHHHCHHHHBCHCHCHHCHHCHHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s7;s20;s21;s21;s21;s20;s25;s25;s25;s20;s18;s30;s31;s30;s33;s33;s35;s35;s31;s38;s38;s35s38;s41;s41;s33;s31;/rC:-.0352,1.1312,.328;1.0508,2.0003,.4658;.4059,-.161,.0894;2.2444,1.1888,.3012;1.7567,-.097,.0737;3.6209,1.3892,.3275;2.5865,-1.1764,-.1419;4.4617,.2992,.1264;4.0361,2.3738,.5045;3.9577,-.9823,-.107;5.5347,.4398,.1506;4.6424,-1.8095,-.2541;.8126,3.35,.7126;1.6323,4.051,.8165;-.5042,3.7679,.8231;-.7214,4.8121,1.0125;-1.5591,2.8586,.7031;-1.3751,1.4918,.4439;-2.5701,3.2358,.8043;1.9587,-2.4864,-.3689;2.3756,-3.1189,-1.6608;3.4346,-3.3605,-1.6083;1.7907,-4.0259,-1.8018;2.1889,-2.4101,-2.4642;2.1463,-3.4029,.8016;1.5842,-4.3175,.6217;3.2082,-3.6187,.8984;1.7833,-2.8939,1.6919;.9543,-2.2986,-.4419;-2.5863,.4953,.2909;-3.9481,.7942,1.0135;-4.1493,1.8588,1.1667;-2.4372,-.8814,-.4656;-1.6933,-.8411,-1.2681;-3.7601,-1.482,-.967;-4.0741,-.951,-1.8739;-3.6172,-2.5272,-1.2598;-5.1759,.0798,.43;-5.5023,.6052,-.4758;-6.0132,.13,1.1323;-4.8781,-1.3759,.0704;-4.5897,-1.9242,.9776;-5.7838,-1.8568,-.3105;-2.0005,-1.5589,.2912;-3.7633,.4045,2.0322; Gaussian 16 GINC-IRENE4301 PENASFRA cyclo_dibenzofuran_prot AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.02039999999994 AuxInfo=1/0/N:21,25,41,35,38,15,8,13,6,17,10,33,31,2,4,18,7,1,5,30,20,3/E:(1,2)(4,5)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,21.4/rA:45nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HN4CHHHCHHHHBCHCHCHHCHHCHHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s7;s20;s21;s21;s21;s20;s25;s25;s25;s20;s18;s30;s31;s30;s33;s33;s35;s35;s31;s38;s38;s35s38;s41;s41;s33;s31;/rC:-.0352,1.1312,.328;1.0508,2.0003,.4658;.4059,-.161,.0894;2.2444,1.1888,.3012;1.7567,-.097,.0737;3.6209,1.3892,.3275;2.5865,-1.1764,-.1419;4.4617,.2992,.1264;4.0361,2.3738,.5045;3.9577,-.9823,-.107;5.5347,.4398,.1506;4.6424,-1.8095,-.2541;.8126,3.35,.7126;1.6323,4.051,.8165;-.5042,3.7679,.8231;-.7214,4.8121,1.0125;-1.5591,2.8586,.7031;-1.3751,1.4918,.4439;-2.5701,3.2358,.8043;1.9587,-2.4864,-.3689;2.3756,-3.1189,-1.6608;3.4346,-3.3605,-1.6083;1.7907,-4.0259,-1.8018;2.1889,-2.4101,-2.4642;2.1463,-3.4029,.8016;1.5842,-4.3175,.6217;3.2082,-3.6187,.8984;1.7833,-2.8939,1.6919;.9543,-2.2986,-.4419;-2.5863,.4953,.2909;-3.9481,.7942,1.0135;-4.1493,1.8588,1.1667;-2.4372,-.8814,-.4656;-1.6933,-.8411,-1.2681;-3.7601,-1.482,-.967;-4.0741,-.951,-1.8739;-3.6172,-2.5272,-1.2598;-5.1759,.0798,.43;-5.5023,.6052,-.4758;-6.0132,.13,1.1323;-4.8781,-1.3759,.0704;-4.5897,-1.9242,.9776;-5.7838,-1.8568,-.3105;-2.0005,-1.5589,.2912;-3.7633,.4045,2.0322; cyclo_dibenzofuran_prot Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 20 21 21 21 25 25 25 30 30 31 31 31 33 33 33 35 35 35 38 38 38 41 41 2 3 18 4 13 5 5 6 7 8 9 10 20 10 11 12 14 15 16 17 18 19 30 21 25 29 22 23 24 26 27 28 31 33 32 38 45 34 35 44 36 37 41 39 40 41 42 43 1.3978 1.3861 1.3925 1.4527 1.3926 1.3524 1.3939 1.3913 1.3784 1.3913 1.083 1.3853 1.4703 1.3967 1.0825 1.0838 1.0836 1.3859 1.0833 1.3978 1.4033 1.0837 1.5759 1.4976 1.4984 1.0244 1.0875 1.0884 1.0875 1.0885 1.0879 1.0878 1.5703 1.5779 1.0942 1.5357 1.1063 1.0949 1.5369 1.1056 1.0968 1.0948 1.5288 1.0968 1.094 1.5287 1.0986 1.094 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 7 7 7 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27 18 18 31 30 30 30 32 32 38 30 30 30 34 34 35 33 33 33 36 36 37 31 31 31 39 39 40 35 35 35 38 38 42 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 30 30 30 31 31 31 31 31 31 33 33 33 33 33 33 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 20 20 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 30 30 21 25 29 25 29 29 22 23 24 23 24 24 26 27 28 27 28 28 31 33 33 32 38 45 38 45 45 34 35 44 35 44 44 36 37 41 37 41 41 39 40 41 40 41 41 38 42 43 42 43 43 110.4508 125.3364 124.1958 106.2506 119.1587 134.5906 106.0038 104.2622 136.9139 118.8221 113.0311 124.4712 122.4977 118.8396 120.8821 120.2779 118.8316 117.6979 123.4565 121.664 119.6089 118.7271 119.3353 120.9945 119.6697 120.9735 117.96 121.0665 119.6765 120.9363 119.3856 123.3978 118.0083 118.5896 113.1931 124.59 122.2142 112.9964 111.7722 105.4435 112.3776 106.7865 106.8902 108.8613 108.3105 108.3131 110.1462 110.3424 110.8013 108.6741 108.2395 108.1414 110.6073 110.8655 110.2261 120.0964 121.7131 117.9438 114.1488 115.465 102.227 111.0273 104.1523 108.6354 112.5454 114.5849 104.1063 111.1018 104.8276 108.8966 109.0871 110.3613 112.3875 106.1704 108.545 110.075 109.1978 110.2819 112.1204 106.2867 108.6557 110.1099 111.6067 109.496 109.7926 109.4017 109.8278 106.5856 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 20 20 5 5 5 10 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 17 17 7 7 7 25 25 25 29 29 29 7 7 7 21 21 21 29 29 29 18 18 18 33 33 33 18 18 18 31 31 31 30 30 30 32 32 32 45 45 45 30 30 30 34 34 34 44 44 44 33 33 33 36 36 36 37 37 37 31 31 31 39 39 39 40 40 40 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 20 20 20 20 20 20 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 30 30 30 30 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 31 31 31 31 31 31 33 33 33 33 33 33 38 38 38 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 4 13 4 13 5 5 17 30 17 30 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 20 10 20 10 11 10 11 8 12 8 12 21 25 29 21 25 29 7 12 7 12 16 17 16 17 18 19 18 19 1 30 1 30 31 33 31 33 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 32 38 45 32 38 45 34 35 44 34 35 44 39 40 41 39 40 41 39 40 41 36 37 41 36 37 41 36 37 41 38 42 43 38 42 43 38 42 43 35 42 43 35 42 43 35 42 43 -0.0159 -179.9394 178.5297 -1.3938 -0.2158 -178.7814 0.8461 -179.735 179.1985 -1.3826 0.2324 -179.2418 -179.8615 0.6644 -179.5026 0.591 0.6006 -179.3059 0.3836 -179.6529 -0.3887 179.647 179.2014 -0.763 179.3848 -0.3986 -0.0335 -179.8169 -178.7452 -0.0578 1.215 179.9024 0.3546 -179.6087 -179.8607 0.176 -0.8612 178.8925 -179.4681 0.2856 123.6459 -108.4128 7.3671 -57.7324 70.2089 -174.0112 0.0971 -179.6599 -179.9393 0.3037 -179.8482 0.6083 0.2455 -179.2981 -1.1776 179.5932 179.2775 0.0483 0.4414 -178.9931 179.6663 0.2318 153.4997 -20.6761 -27.1317 158.6925 66.1978 -174.0386 -53.8035 -61.4267 58.3368 178.572 -178.3233 -58.5598 61.6754 174.6187 -65.2123 54.1962 -57.1102 63.0589 -177.5327 59.7245 179.8935 -60.698 28.6709 159.1411 -83.1265 -156.9369 -26.4667 91.2657 -30.6634 -158.8783 82.2928 155.0402 26.8253 -92.0035 -78.3537 165.2061 42.1211 53.5995 -62.8406 174.0743 167.5577 51.1176 -71.9675 77.2847 -166.4354 -43.1476 -51.655 64.625 -172.0873 -166.6179 -50.338 72.9498 60.6496 -60.6322 -177.3267 -60.0951 178.623 61.9285 -175.9025 62.8156 -53.8788 -59.8064 61.5303 178.1902 60.9823 -177.681 -61.0211 177.0116 -61.6518 55.0082 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00201 0.00281 0.00289 0.00445 0.00522 0.00893 0.00933 0.01067 0.01143 0.01205 0.01416 0.01610 0.01687 0.01839 0.01965 0.02053 0.02109 0.02214 0.02400 0.02421 0.02494 0.02521 0.02788 0.02856 0.02921 0.02978 0.03091 0.03134 0.03439 0.03875 0.03909 0.03933 0.04177 0.04300 0.04412 0.04742 0.04786 0.04879 0.04946 0.05331 0.05421 0.05517 0.05865 0.06740 0.06887 0.07048 0.07213 0.07557 0.07806 0.08080 0.08423 0.10408 0.10783 0.11232 0.11540 0.12040 0.12306 0.12486 0.12605 0.13066 0.13823 0.14563 0.15787 0.16478 0.16633 0.16914 0.17303 0.17721 0.18165 0.18830 0.19200 0.19342 0.19386 0.19815 0.20199 0.20456 0.21054 0.21631 0.21975 0.22376 0.23949 0.24857 0.25691 0.25732 0.26554 0.27269 0.27978 0.28362 0.29280 0.30695 0.31446 0.31543 0.32096 0.32603 0.32693 0.32758 0.32888 0.33443 0.33566 0.33680 0.33724 0.34069 0.34528 0.35177 0.35356 0.35453 0.35623 0.35705 0.35902 0.36133 0.36276 0.36397 0.36502 0.36558 0.36714 0.36873 0.37362 0.38550 0.39403 0.42697 0.42836 0.43354 0.45605 0.46902 0.47317 0.48891 0.50902 0.51857 0.61470 Angle between quadratic step and forces= 71.65 degrees. 1 2 0.00062323 0.00000020 0.00000013 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 2.64143 2.61941 2.63137 2.74512 2.63160 2.55567 2.63407 2.62917 2.60482 2.62912 2.04665 2.61785 2.77846 2.63936 2.04554 2.04813 2.04763 2.61905 2.04710 2.64155 2.65179 2.04794 2.97798 2.83006 2.83159 1.93592 2.05505 2.05676 2.05509 2.05702 2.05586 2.05566 2.96753 2.98188 2.06782 2.90212 2.09053 2.06914 2.90440 2.08931 2.07268 2.06890 2.88910 2.07262 2.06740 2.88881 2.07605 2.06740 1.92773 2.18753 2.16763 1.85442 2.07971 2.34905 1.85012 1.81972 2.38960 2.07384 1.97276 2.17243 2.13799 2.07414 2.10979 2.09925 2.07400 2.05422 2.15472 2.12344 2.08757 2.07218 2.08279 2.11175 2.08863 2.11139 2.05879 2.11301 2.08875 2.11074 2.08367 2.15370 2.05963 2.06978 1.97559 2.17451 2.13304 1.97216 1.95079 1.84034 1.96136 1.86378 1.86559 1.89999 1.89038 1.89042 1.92241 1.92584 1.93385 1.89672 1.88914 1.88742 1.93046 1.93497 1.92381 2.09608 2.12429 2.05851 1.99227 2.01525 1.78420 1.93779 1.81780 1.89604 1.96429 1.99988 1.81700 1.93909 1.82959 1.90060 1.90393 1.92617 1.96153 1.85302 1.89447 1.92117 1.90586 1.92478 1.95687 1.85505 1.89640 1.92178 1.94790 1.91107 1.91624 1.90942 1.91686 1.86027 -0.00028 -3.14053 3.11593 -0.02433 -0.00377 -3.12032 0.01477 -3.13697 3.12760 -0.02413 0.00406 -3.12836 -3.13917 0.01160 -3.13291 0.01031 0.01048 -3.12948 0.00670 -3.13553 -0.00678 3.13543 3.12765 -0.01332 3.13085 -0.00696 -0.00059 -3.13840 -3.11969 -0.00101 0.02121 3.13989 0.00619 -3.13476 -3.13916 0.00307 -0.01503 3.12226 -3.13231 0.00498 2.15803 -1.89216 0.12858 -1.00762 1.22538 -3.03707 0.00170 -3.13566 -3.14053 0.00530 -3.13894 0.01062 0.00428 -3.12934 -0.02055 3.13449 3.12898 0.00084 0.00770 -3.12402 3.13577 0.00405 2.67907 -0.36087 -0.47354 2.76971 1.15537 -3.03755 -0.93905 -1.07210 1.01817 3.11667 -3.11233 -1.02206 1.07644 3.04767 -1.13817 0.94590 -0.99676 1.10058 -3.09853 1.04239 3.13973 -1.05938 0.50040 2.77754 -1.45083 -2.73907 -0.46193 1.59289 -0.53518 -2.77295 1.43628 2.70596 0.46819 -1.60576 -1.36753 2.88339 0.73515 0.93549 -1.09678 3.03817 2.92443 0.89217 -1.25607 1.34887 -2.90485 -0.75307 -0.90155 1.12792 -3.00349 -2.90803 -0.87856 1.27321 1.05854 -1.05823 -3.09493 -1.04886 3.11756 1.08086 -3.07008 1.09634 -0.94036 -1.04382 1.07391 3.11001 1.06434 -3.10112 -1.06502 3.08944 -1.07603 0.96007 -0.00000 -0.00002 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 4.37D-14 1.00D-09 XBig12= 1.46D+02 5.09D+00. AX will form 44 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 4.37D-14 1.00D-09 XBig12= 1.35D+01 4.53D-01. 135 vectors produced by pass 2 Test12= 4.37D-14 1.00D-09 XBig12= 3.45D-01 8.82D-02. 135 vectors produced by pass 3 Test12= 4.37D-14 1.00D-09 XBig12= 3.30D-03 6.31D-03. 135 vectors produced by pass 4 Test12= 4.37D-14 1.00D-09 XBig12= 2.67D-05 4.51D-04. 135 vectors produced by pass 5 Test12= 4.37D-14 1.00D-09 XBig12= 1.96D-07 2.60D-05. 133 vectors produced by pass 6 Test12= 4.37D-14 1.00D-09 XBig12= 1.23D-09 2.13D-06. 46 vectors produced by pass 7 Test12= 4.37D-14 1.00D-09 XBig12= 7.31D-12 1.87D-07. 3 vectors produced by pass 8 Test12= 4.37D-14 1.00D-09 XBig12= 4.38D-14 1.23D-08. 1 vectors produced by pass 9 Test12= 4.37D-14 1.00D-09 XBig12= 2.73D-16 1.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 993 with 138 vectors. Isotropic polarizability for W= 0.000000 273.30 Bohr**3. 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6D-1 6D+2 6D-2 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 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 21 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 22 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 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 H 1S 2S 3S 4S 5PX 5PY 5PZ 28 H 1S 2S 3S 4S 5PX 5PY 5PZ 29 H 1S 2S 3S 4S 5PX 5PY 5PZ 30 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 31 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 32 H 1S 2S 3S 4S 5PX 5PY 5PZ 33 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 34 H 1S 2S 3S 4S 5PX 5PY 5PZ 35 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 36 H 1S 2S 3S 4S 5PX 5PY 5PZ 37 H 1S 2S 3S 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184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 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 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 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|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 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|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 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|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 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|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 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|31 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 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|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 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|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 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|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 H 1S|2S|3S|4S|5PX|5PY|5PZ|41 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|42 H 1S|2S|3S|4S|5PX|5PY|5PZ|43 H 1S|2S|3S|4S|5PX|5PY|5PZ|44 H 1S|2S|3S|4S|5PX|5PY|5PZ|45 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10462 0.88445 0.25728 0.17866 0.18246 0.76806 0.55990 0.44567 0.46349 0.45522 0.14347 0.02892 0.35169 0.12847 0.00716 0.17725 0.02106 0.00822 0.01596 0.01885 0.03624 0.03646 1.10430 0.88474 0.22098 0.24000 0.18519 0.75246 0.51884 0.53208 0.47601 0.36413 0.18457 0.17963 0.36823 -0.83419 -0.01925 -0.21051 -0.02592 0.00533 0.00979 0.01234 0.01621 0.02969 1.08452 0.90855 0.28762 0.31787 0.36346 0.99373 0.63380 0.68361 0.75523 0.86968 0.37767 0.47391 0.60798 -0.12930 -0.14503 -0.08199 -0.06225 0.00211 0.00267 0.00226 0.00686 0.00315 1.10434 0.88468 0.24087 0.22423 0.17877 0.75650 0.53460 0.52346 0.46291 0.37830 0.16498 0.20211 0.35944 -0.71365 -0.11587 0.04060 -0.04048 0.00520 0.01419 0.00913 0.02420 0.02312 1.10445 0.88451 0.19265 0.25310 0.18883 0.76052 0.46620 0.55333 0.47936 0.40901 -0.08625 0.16587 0.34209 0.31320 -0.08876 0.34249 0.09593 0.00856 0.02684 0.01343 0.03764 0.03430 1.10443 0.88467 0.23360 0.23554 0.16705 0.75672 0.53043 0.52972 0.42947 0.47014 0.16430 0.21344 0.33494 0.33469 0.00520 0.07584 0.03867 0.00400 0.01067 0.00553 0.02025 0.01850 1.10435 0.88468 0.24189 0.19126 0.20683 0.74504 0.54006 0.46419 0.51336 0.41307 0.17150 0.08219 0.39362 0.12841 -0.13654 0.24932 -0.04154 0.00642 0.01393 0.01059 0.02341 0.03060 1.10441 0.88474 0.23535 0.23053 0.17167 0.75409 0.53118 0.52143 0.44016 0.45021 0.27318 0.15051 0.35419 0.19240 0.08963 -0.06429 0.00552 0.00447 0.00444 0.01048 0.02166 0.01656 0.27002 0.49094 0.01324 -0.01514 0.00590 0.01336 0.00568 1.10438 0.88468 0.23022 0.23551 0.17484 0.75271 0.51964 0.53073 0.44416 0.45771 0.16493 0.22258 0.36032 0.08868 -0.05141 0.13749 0.02362 0.00432 0.01062 0.00676 0.01724 0.01841 0.27088 0.48697 -0.00055 -0.05494 0.01487 0.00429 0.00570 0.26987 0.48747 0.02069 -0.02745 0.00905 0.01046 0.00612 1.10443 0.88465 0.23969 0.23041 0.16644 0.75745 0.53510 0.52476 0.42736 0.46876 0.19824 0.18908 0.33670 0.17430 0.08095 0.07397 0.04988 0.00434 0.00782 0.00857 0.01738 0.02160 0.27062 0.49286 0.01971 -0.03003 0.01020 0.00909 0.00560 1.10439 0.88471 0.23637 0.23171 0.17131 0.75362 0.52854 0.52446 0.43880 0.45011 0.14642 0.26058 0.36538 0.32590 0.13689 0.07766 0.01299 0.00379 0.01015 0.00438 0.02142 0.01762 0.27154 0.48980 0.00979 -0.05743 0.00453 0.01411 0.00602 1.10450 0.88463 0.23548 0.23481 0.16033 0.76095 0.53166 0.52822 0.41154 0.46967 0.25483 0.17387 0.34408 -0.18500 0.18308 -0.12236 0.02575 0.00428 0.00497 0.01056 0.01982 0.02021 1.10440 0.88468 0.23302 0.23370 0.17010 0.74809 0.53766 0.54053 0.43913 0.49888 0.19318 0.18737 0.38350 -0.00314 -0.15103 -0.23905 -0.05095 0.00409 0.00787 0.00768 0.01954 0.01602 0.27282 0.48612 0.04157 -0.03812 0.01403 0.00543 0.00547 1.09542 0.89598 0.26974 0.25663 0.25701 0.85811 0.61920 0.60532 0.60780 0.68546 0.43629 0.38630 0.38323 -0.43262 0.08257 -0.04119 -0.05858 0.00965 0.00464 0.00985 0.00912 0.00556 1.10440 0.88480 0.23062 0.22369 0.18137 0.74151 0.54428 0.53144 0.45232 0.54635 0.33351 0.30782 0.17015 0.06223 -0.00701 0.01786 -0.04142 0.01463 0.00646 0.01564 0.00894 0.00890 0.27053 0.46531 0.00356 0.00402 0.01364 0.00516 0.00322 0.26983 0.46845 0.00515 0.00284 0.00698 0.01133 0.00358 0.26923 0.46962 -0.01280 0.00287 0.00481 0.00788 0.00918 1.10441 0.88478 0.23502 0.20876 0.19137 0.74307 0.55254 0.50345 0.47118 0.53987 0.34837 0.25262 0.21032 0.10658 0.00198 0.02020 -0.02927 0.01227 0.00554 0.01809 0.01006 0.00884 0.26988 0.46829 0.00596 0.00212 0.00705 0.01137 0.00349 0.27029 0.46442 -0.00727 0.00028 0.01355 0.00455 0.00375 0.26928 0.46989 -0.00711 0.00399 0.00565 0.00546 0.01078 0.26410 0.37351 -0.07051 -0.03820 0.02309 0.00787 0.00688 1.13281 0.85375 0.19706 0.17170 0.08654 0.66079 0.41147 0.35980 0.20172 0.29890 0.03525 0.02162 0.03775 0.07041 0.05065 0.03138 0.04776 0.01519 0.02048 0.01695 0.02951 0.03224 1.10425 0.88496 0.22114 0.21166 0.21178 0.72622 0.53101 0.50187 0.50872 0.48948 0.27738 0.36037 0.36972 0.01108 -0.05245 0.00834 -0.03847 0.00916 0.00814 0.00555 0.01346 0.00786 0.27063 0.48182 0.06381 -0.00066 0.00579 0.01271 0.00560 1.10427 0.88492 0.20808 0.22538 0.20962 0.72637 0.49983 0.53600 0.50302 0.49421 0.31331 0.36297 0.34599 -0.13198 0.09812 -0.11690 -0.00260 0.00416 0.01501 0.00826 0.00865 0.00839 0.27143 0.47643 0.05316 -0.03091 0.00846 0.00612 0.00895 1.10433 0.88506 0.20651 0.21612 0.21236 0.73249 0.50634 0.51108 0.50902 0.47584 0.20937 0.35237 0.28856 0.31280 0.08234 0.06859 -0.04570 0.01057 0.01366 0.01102 0.01553 0.00902 0.27344 0.48366 0.04278 0.00898 0.00506 0.00649 0.00976 0.27457 0.48679 0.05060 -0.01182 0.00455 0.01191 0.00522 1.10433 0.88507 0.20996 0.20820 0.21700 0.73173 0.50661 0.50782 0.51441 0.48519 0.28316 0.22396 0.33642 0.16957 -0.03267 -0.02022 0.06844 0.00779 0.01496 0.01216 0.01420 0.01066 0.27347 0.48479 0.04460 -0.00522 0.00506 0.00619 0.01006 0.27423 0.48433 0.04231 -0.00899 0.00928 0.00448 0.00797 1.10432 0.88506 0.21408 0.21064 0.21229 0.73173 0.51173 0.50907 0.50979 0.48960 0.30660 0.25397 0.29529 0.03322 0.03082 -0.04011 -0.03435 0.01001 0.01173 0.01378 0.01155 0.01173 0.27300 0.48494 0.05965 0.02294 0.00499 0.00621 0.00991 0.27355 0.48398 0.04047 -0.02983 0.01013 0.00608 0.00558 0.26503 0.48523 0.04483 0.00963 0.00574 0.00917 0.00873 0.26338 0.48392 0.02666 -0.02490 0.00605 0.00578 0.01203 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 C C O C C C C C H C H H C H C H C C H N C H H H C H H H H B C H C H C H H C H H C H H H H -0.273544 1.005337 0.043899 0.738370 -0.497290 -0.567809 -0.236635 -0.382525 0.215996 -0.338119 0.272784 0.223787 -0.501887 0.221943 -0.707226 0.261648 -0.055909 0.234732 0.212674 0.054513 -0.338470 0.234556 0.231836 0.249199 -0.400055 0.231860 0.250432 0.242062 0.433261 0.216283 -0.371218 0.160287 -0.305078 0.206355 -0.687288 0.169824 0.178183 -0.458762 0.181052 0.186389 -0.282548 0.138349 0.210027 0.171639 0.227087 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 10 13 15 17 18 20 21 25 30 31 33 35 38 41 C C O C C C C C C C C C C N C C B C C C C C -0.273544 1.005337 0.043899 0.738370 -0.497290 -0.351814 -0.236635 -0.109741 -0.114332 -0.279945 -0.445578 0.156765 0.234732 0.487774 0.377120 0.324299 0.216283 0.016157 0.072916 -0.339281 -0.091320 0.065828 1.00000 343.628 -15.144 303.201 -8.776 29.421 173.060 301.481 -9.797 286.411 -4.688 19.321 187.216 -14.2530 -0.0002 0.0005 0.0005 14.9606 21.3655 44.1561 53.5467 63.3865 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.6188 52.8429 62.8808 81.4652 114.5348 126.3107 137.1968 154.2511 177.1360 200.6023 240.4825 245.1719 268.6832 288.2340 296.0125 314.2249 323.5879 333.1595 347.1755 380.9107 393.8649 439.7569 459.1986 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