Gaussian 16 GINC-EXP-12-44 CROIX T-n ES64L-G16RevC.01 5-Jan-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 21 21 39 39 481 (5D, 7F) def2TZVPP 57 57 C1[X(C10H10O)] C1[X(C10H10O)] RPBE1PBE def2TZVPP FOpt # opt=(maxstep=10) freq pbe1pbe/def2tzvpp em=gd3bj scrf=(smd,solvent=thf) 136.1064 0 1 AuxInfo=1/0/N:17,2,1,3,5,6,9,4,8,7,21/CRV:1.3,2.3,3.3,5.3,6.3,7.3,10.3,11.1/rA:21C3C3CCC3C3C3CC3HHHHHHHC3HHHO1/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s1;s5;s4;s8;s6;s2;s3;s9;s17;s17;s3;s7;/rC:;;;;;;;;;;;;;;;;;;;;; g16 /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l1.exe "/scratch/croix/job_18372825/Gau-181316.inp" -scrdir="/scratch/croix/job_18372825/" mem=16GB nprocshared=8 chk=T_n.chk # opt=(maxstep=10) freq pbe1pbe/def2tzvpp em=gd3bj scrf=(smd,solvent=t 1/8=10,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,70=32201,71=1,72=20,74=-13,124=41/1,2,3 4//1 5/5=2,38=5,53=20/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/8=10,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=202,11=2,25=1,30=1,70=32205,71=1,72=20,74=-13,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=20/2 7//1,2,3,16 1/8=10,18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 T-n Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 17 17 2 4 10 3 15 8 16 20 5 9 12 6 11 7 14 8 21 9 13 17 18 19 1.3367 1.5158 1.0949 1.4987 1.0957 1.5427 1.104 1.1057 1.5158 1.5081 1.1006 1.3367 1.0949 1.4987 1.0957 1.5427 1.43 1.5052 1.1001 1.3352 1.0952 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 1 3 2 2 2 8 8 16 1 1 1 5 5 9 4 4 6 5 5 7 6 6 8 3 3 3 7 7 9 4 4 8 9 9 18 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 17 17 17 4 10 10 3 15 15 8 16 20 16 20 20 5 9 12 9 12 12 6 11 11 7 14 14 8 21 21 7 9 13 9 13 13 8 17 17 18 19 19 121.0287 120.8254 118.1025 123.4868 119.6565 116.8383 114.7526 109.8553 107.9203 110.0105 108.7452 105.082 108.9528 108.8015 109.8561 108.8025 109.8579 110.5355 121.0281 118.1049 120.8235 123.4872 119.6543 116.8404 114.7557 122.6222 122.6222 114.0413 108.836 107.7145 108.8533 107.7166 109.6146 110.9645 124.2343 124.8012 121.0674 121.5275 117.4051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 10 10 2 2 2 10 10 10 1 1 1 15 15 15 2 2 2 16 16 16 20 20 20 1 1 9 9 12 12 1 1 5 5 12 12 4 4 11 11 5 5 14 14 6 6 6 21 21 21 3 3 7 7 13 13 4 4 8 8 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 2 2 2 2 4 4 4 4 4 4 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 17 17 17 17 3 15 3 15 5 9 12 5 9 12 8 16 20 8 16 20 7 9 13 7 9 13 7 9 13 6 11 6 11 6 11 8 17 8 17 8 17 7 14 7 14 8 21 8 21 3 9 13 3 9 13 4 17 4 17 4 17 18 19 18 19 -2.5009 179.1091 179.9408 1.5508 -89.6953 28.7883 149.9151 87.9278 -153.5886 -32.4618 5.176 129.7259 -116.2243 -176.392 -51.8421 62.2077 87.6758 -34.0623 -152.8329 -36.7922 -158.5303 82.6991 -151.3757 86.8862 -31.8844 89.6721 -87.949 -28.8109 153.5681 -149.9394 32.4395 -59.2884 120.6951 59.2897 -120.7267 -179.9979 -0.0143 2.5001 -179.1016 -179.9435 -1.5453 -5.1354 174.8646 176.4246 -3.5754 -87.7166 34.012 152.7933 92.2834 -145.988 -27.2067 62.4383 -117.5452 -62.405 117.6115 -179.9897 0.0269 -179.9978 0.0056 -0.0165 179.9869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 546 A 481 A 731 546 582.4565630756 21 1.00e+00 60 F Berny optimization. local minimum Step number 12 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00781 0.00829 0.01241 0.01278 0.01646 0.01823 0.01978 0.02627 0.02924 0.03150 0.03655 0.03867 0.04388 0.05248 0.05414 0.05689 0.05828 0.05983 0.07664 0.08932 0.09747 0.10950 0.15531 0.15753 0.15947 0.15993 0.16011 0.16020 0.17045 0.17484 0.20769 0.21458 0.24208 0.24896 0.25944 0.27001 0.27569 0.28408 0.29629 0.30447 0.30843 0.32260 0.33133 0.33304 0.33612 0.33663 0.34175 0.34193 0.34228 0.34252 0.34285 0.35737 0.54053 0.55646 0.59621 0.77950 -6.49186751e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.51012 2.86334 2.04942 2.82383 2.05186 2.91724 2.06806 2.07038 2.84650 2.83334 2.06141 2.52443 2.05123 2.77115 2.04828 2.88254 2.29622 2.82502 2.06063 2.50532 2.05020 2.04989 2.11394 2.11446 2.05417 2.16039 2.08785 2.03485 1.98820 1.92254 1.89500 1.92414 1.88354 1.84414 1.87922 1.90297 1.92329 1.89942 1.91807 1.93967 2.12974 2.05225 2.10043 2.11826 2.12600 2.03847 2.04799 2.12847 2.10657 1.92041 1.90494 1.90425 1.92412 1.86073 1.94902 1.93318 2.17173 2.17828 2.11318 2.11864 2.05136 -0.03248 3.12362 -3.13533 0.02077 -1.57746 0.48060 2.61389 1.52669 -2.69844 -0.56515 0.10140 2.27382 -1.99773 -3.05429 -0.88187 1.12977 1.49588 -0.61759 -2.75163 -0.67568 -2.78915 1.36000 -2.68175 1.48796 -0.64607 1.54344 -1.55608 -0.51691 2.66675 -2.64460 0.53906 -1.02146 2.11819 1.02383 -2.11971 3.13835 -0.00518 -0.00826 -3.11618 3.09013 -0.01779 0.03568 -3.08728 -3.13797 0.02226 -1.63145 0.47049 2.58902 1.49176 -2.68950 -0.57097 1.10261 -2.03703 -1.00860 2.13495 -3.07370 0.06984 3.13980 -0.00441 -0.00401 3.13497 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 0.00002 -0.00000 -0.00005 -0.00001 0.00000 0.00002 -0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00004 0.00006 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00004 0.00002 -0.00006 -0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00000 0.00003 -0.00000 -0.00004 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00025 0.00011 0.00007 -0.00007 -0.00026 -0.00030 -0.00028 -0.00009 -0.00013 -0.00011 0.00000 0.00001 0.00004 0.00013 0.00014 0.00017 -0.00013 -0.00016 -0.00013 -0.00018 -0.00020 -0.00018 -0.00017 -0.00019 -0.00017 -0.00020 -0.00011 -0.00022 -0.00013 -0.00017 -0.00008 0.00016 0.00008 0.00016 0.00008 0.00011 0.00003 0.00007 0.00010 -0.00002 0.00001 0.00017 0.00013 0.00014 0.00010 -0.00024 -0.00023 -0.00022 -0.00020 -0.00019 -0.00018 0.00009 0.00016 0.00005 0.00013 0.00004 0.00012 -0.00004 0.00005 -0.00013 -0.00004 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 -0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00004 0.00008 -0.00003 0.00001 0.00001 -0.00000 0.00000 -0.00003 0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00003 -0.00004 -0.00000 0.00000 -0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00007 0.00003 -0.00004 0.00006 0.00001 0.00003 0.00004 -0.00002 0.00000 0.00001 0.00006 -0.00002 -0.00006 -0.00003 -0.00011 -0.00015 -0.00004 -0.00002 -0.00006 0.00003 0.00005 0.00001 0.00004 0.00005 0.00002 -0.00000 0.00008 -0.00002 0.00006 -0.00001 0.00007 0.00002 0.00003 0.00004 0.00006 0.00001 0.00002 -0.00002 0.00006 -0.00011 -0.00003 0.00005 0.00010 -0.00002 0.00002 -0.00004 -0.00004 -0.00004 -0.00008 -0.00008 -0.00008 -0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00006 -0.00001 0.00001 0.00004 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00008 -0.00001 -0.00000 0.00001 -0.00002 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00003 0.00001 -0.00005 0.00008 -0.00003 0.00003 0.00005 0.00002 -0.00006 -0.00003 -0.00000 -0.00004 -0.00001 0.00004 0.00001 0.00005 -0.00006 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00018 0.00014 0.00003 -0.00001 -0.00025 -0.00027 -0.00024 -0.00011 -0.00013 -0.00009 0.00006 -0.00001 -0.00002 0.00010 0.00003 0.00002 -0.00017 -0.00018 -0.00019 -0.00015 -0.00015 -0.00017 -0.00013 -0.00014 -0.00015 -0.00021 -0.00003 -0.00025 -0.00007 -0.00019 -0.00001 0.00017 0.00011 0.00020 0.00014 0.00012 0.00006 0.00005 0.00016 -0.00013 -0.00002 0.00022 0.00022 0.00012 0.00012 -0.00029 -0.00027 -0.00026 -0.00029 -0.00027 -0.00026 0.00007 0.00013 0.00005 0.00012 0.00006 0.00013 -0.00004 0.00004 -0.00011 -0.00004 2.51012 2.86333 2.04943 2.82384 2.05186 2.91717 2.06805 2.07039 2.84654 2.83332 2.06141 2.52444 2.05124 2.77115 2.04827 2.88262 2.29620 2.82502 2.06063 2.50530 2.05020 2.04989 2.11397 2.11442 2.05417 2.16038 2.08786 2.03486 1.98816 1.92257 1.89501 1.92409 1.88362 1.84411 1.87925 1.90301 1.92330 1.89936 1.91804 1.93967 2.12970 2.05224 2.10047 2.11827 2.12605 2.03841 2.04800 2.12846 2.10657 1.92042 1.90495 1.90423 1.92411 1.86072 1.94904 1.93317 2.17172 2.17829 2.11317 2.11865 2.05136 -0.03230 3.12376 -3.13530 0.02076 -1.57771 0.48033 2.61365 1.52658 -2.69857 -0.56524 0.10146 2.27381 -1.99775 -3.05419 -0.88184 1.12979 1.49571 -0.61777 -2.75182 -0.67583 -2.78930 1.35983 -2.68189 1.48782 -0.64623 1.54323 -1.55611 -0.51716 2.66668 -2.64479 0.53905 -1.02128 2.11830 1.02403 -2.11957 3.13848 -0.00513 -0.00821 -3.11602 3.08999 -0.01781 0.03590 -3.08705 -3.13785 0.02238 -1.63173 0.47022 2.58876 1.49147 -2.68977 -0.57123 1.10268 -2.03689 -1.00854 2.13507 -3.07364 0.06997 3.13976 -0.00438 -0.00412 3.13493 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.000801 0.000152 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.495984e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 17 17 2 4 10 3 15 8 16 20 5 9 12 6 11 7 14 8 21 9 13 17 18 19 1.3283 1.5152 1.0845 1.4943 1.0858 1.5437 1.0944 1.0956 1.5063 1.4993 1.0909 1.3359 1.0855 1.4664 1.0839 1.5254 1.2151 1.4949 1.0904 1.3258 1.0849 1.0848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 1 1 3 2 2 2 8 8 16 1 1 1 5 5 9 4 4 6 5 5 7 6 6 8 3 3 3 7 7 9 4 4 8 9 9 18 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 17 17 17 4 10 10 3 15 15 8 16 20 16 20 20 5 9 12 9 12 12 6 11 11 7 14 14 8 21 21 7 9 13 9 13 13 8 17 17 18 19 19 121.12 121.1494 117.695 123.7814 119.6252 116.5885 113.9154 110.1537 108.5754 110.2451 107.9191 105.6615 107.6712 109.032 110.1962 108.8288 109.8975 111.135 122.025 117.585 120.3459 121.3673 121.8108 116.7955 117.3412 121.9522 120.6978 110.0314 109.1447 109.1053 110.2437 106.6118 111.6708 110.7628 124.4311 124.806 121.0764 121.3893 117.5342 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 10 10 2 2 2 10 10 10 1 1 1 15 15 15 2 2 2 16 16 16 20 20 20 1 1 9 9 12 12 1 1 5 5 12 12 4 4 11 11 5 5 14 14 6 6 6 21 21 21 3 3 7 7 13 13 4 4 8 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 2 2 2 2 4 4 4 4 4 4 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 17 17 17 3 15 3 15 5 9 12 5 9 12 8 16 20 8 16 20 7 9 13 7 9 13 7 9 13 6 11 6 11 6 11 8 17 8 17 8 17 7 14 7 14 8 21 8 21 3 9 13 3 9 13 4 17 4 17 4 17 18 19 18 -1.8608 178.9701 -179.6409 1.19 -90.3816 27.5365 149.7648 87.4728 -154.6091 -32.3808 5.81 130.2803 -114.4614 -174.9977 -50.5274 64.7309 85.7074 -35.3854 -157.6566 -38.7139 -159.8066 77.9222 -153.6532 85.254 -37.0172 88.4325 -89.1571 -29.6167 152.7937 -151.5247 30.8858 -58.5253 121.3634 58.6611 -121.4503 179.8143 -0.2971 -0.4732 -178.5439 177.0511 -1.0196 2.0443 -176.8879 -179.7923 1.2754 -93.475 26.9569 148.3396 85.4714 -154.0967 -32.714 63.1751 -116.7131 -57.7883 122.3236 -176.1102 4.0016 179.8973 -0.2528 -0.2295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:17,2,1,3,5,6,9,4,8,7,21/CRV:1.3,2.3,3.3,5.3,6.3,7.3,10.3,11.1/rA:21C3C3CCC3C3C3CC3HHHHHHHC3HHHO1/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s1;s5;s4;s8;s6;s2;s3;s9;s17;s17;s3;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.336710 0.000000 2.498733 1.498727 0.000000 1.515826 2.484638 2.945917 0.000000 2.467362 3.259531 3.554064 1.515791 0.000000 3.259310 3.581573 3.393777 2.484595 1.336705 0.000000 3.553632 3.393339 2.588268 2.945881 2.498724 1.498716 0.000000 2.898563 2.561717 1.542733 2.482805 2.898578 2.561724 1.542700 0.000000 2.458789 2.779358 2.478919 1.508106 2.458776 2.779444 2.479161 1.505187 0.000000 1.094921 2.117924 3.495842 2.249488 3.042703 4.022833 4.546749 3.991744 3.432108 0.000000 3.042895 4.023273 4.547326 2.249485 1.094922 2.117902 3.495820 3.991772 3.432048 3.266554 0.000000 2.154606 3.329433 3.933785 1.100587 2.154599 3.329490 3.933905 3.442844 2.156422 2.470477 2.470429 0.000000 3.892807 3.429790 2.150139 3.435631 3.892704 3.429676 2.150138 1.100115 2.141861 4.983943 4.983812 4.276472 0.000000 4.198774 4.511407 4.332720 3.484779 2.106354 1.095727 2.220288 3.552344 3.853142 4.839305 2.440029 4.224155 4.322685 0.000000 2.106380 1.095726 2.220273 3.484835 4.199002 4.511359 4.332163 3.552320 3.853065 2.440100 4.839819 4.224115 4.322810 5.347361 0.000000 3.258714 2.142182 1.103999 3.780260 4.042372 3.590660 2.686571 2.182766 3.412792 4.165426 4.992651 4.834467 2.642755 4.334424 2.527628 0.000000 3.527734 3.895760 3.530062 2.514483 3.527934 3.896226 3.530764 2.518374 1.335163 4.367949 4.368045 2.646326 2.637190 4.902517 4.901998 4.508489 0.000000 4.408127 4.522524 3.837515 3.511349 4.408302 4.522992 3.838296 2.775422 2.119271 5.315246 5.315313 3.738859 2.431733 5.484760 5.484216 4.730698 1.095197 0.000000 3.852345 4.491012 4.414049 2.773912 3.852638 4.491602 4.414822 3.515783 2.123774 4.479389 4.479576 2.443339 3.729648 5.452899 5.452217 5.437690 1.094929 1.871422 0.000000 3.166131 2.118613 1.105695 3.659873 4.511190 4.413377 3.471945 2.167703 2.940621 4.086164 5.510735 4.506917 2.305752 5.378568 2.559171 1.754031 3.658329 3.750904 4.542473 0.000000 4.910728 4.548543 3.496690 4.374356 3.796186 2.569396 1.430000 2.608330 3.763485 5.899067 4.685321 5.343560 2.705124 2.774460 5.360045 3.222294 4.626878 4.667803 5.576195 4.229341 0.000000 C10H10O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:17,2,1,3,5,6,9,4,8,7,21/CRV:1.3,2.3,3.3,5.3,6.3,7.3,10.3,11.1/rA:21C3C3CCC3C3C3CC3HHHHHHHC3HHHO1/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s1;s5;s4;s8;s6;s2;s3;s9;s17;s17;s3;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 1.5386487 1.0834838 1.0626662 -19.19726 -10.33932 -10.26229 -10.24864 -10.24766 -10.24421 -10.24125 -10.23620 -10.23060 -10.22926 -10.21701 -0.97093 -0.90298 -0.82190 -0.79972 -0.78758 -0.70302 -0.68632 -0.61589 -0.59193 -0.56624 -0.52044 -0.48859 -0.48550 -0.47145 -0.44608 -0.43971 -0.43082 -0.41563 -0.40094 -0.39888 -0.38310 -0.36787 -0.33272 -0.32695 -0.28893 -0.28208 -0.26410 -0.25509 -0.08505 0.00491 0.01032 0.04763 0.05556 0.07130 0.08770 0.09327 0.09825 0.11628 0.11880 0.13086 0.13107 0.14433 0.14986 0.15857 0.17003 0.18156 0.19163 0.20159 0.20758 0.21174 0.22329 0.23782 0.25151 0.25638 0.26296 0.27215 0.27309 0.28335 0.30076 0.30465 0.30839 0.31612 0.34096 0.34207 0.34614 0.36218 0.37525 0.37929 0.38476 0.39046 0.39839 0.40182 0.41390 0.41858 0.42256 0.43105 0.43575 0.44057 0.44310 0.44714 0.45394 0.46082 0.46983 0.48162 0.48676 0.49766 0.51049 0.51529 0.53141 0.55363 0.55718 0.56543 0.57357 0.58320 0.58637 0.59860 0.61428 0.63047 0.63600 0.64389 0.65529 0.67080 0.67965 0.68578 0.69786 0.71738 0.72932 0.75270 0.76508 0.76824 0.78970 0.80032 0.83220 0.84547 0.85684 0.86485 0.87172 0.88572 0.91051 0.92173 0.93116 0.93317 0.94754 0.95300 0.96947 0.98521 0.98760 0.99336 1.01215 1.02270 1.02902 1.03440 1.05368 1.06548 1.07875 1.08555 1.10244 1.11416 1.12300 1.12697 1.14432 1.14970 1.16300 1.17603 1.18502 1.18982 1.20585 1.21226 1.23294 1.24590 1.25067 1.25433 1.27136 1.27763 1.28613 1.30667 1.31341 1.32353 1.33753 1.35890 1.36682 1.38242 1.39628 1.40585 1.41276 1.42014 1.42945 1.43881 1.44696 1.45476 1.46332 1.47282 1.48067 1.49428 1.49854 1.50899 1.52203 1.53994 1.57187 1.57460 1.60204 1.61020 1.61983 1.63469 1.65618 1.65648 1.67607 1.68896 1.69330 1.71072 1.73493 1.75887 1.76774 1.80381 1.81549 1.83491 1.83617 1.87068 1.88909 1.90187 1.92831 1.93268 1.95554 1.97731 1.98718 2.00028 2.00891 2.03217 2.05574 2.06472 2.08469 2.10748 2.11913 2.13012 2.14016 2.19135 2.22198 2.23518 2.27568 2.29348 2.31158 2.32699 2.37245 2.39088 2.42335 2.46907 2.47549 2.47963 2.51286 2.52083 2.55558 2.57766 2.58421 2.60946 2.62796 2.63087 2.64170 2.66154 2.67522 2.68607 2.69694 2.71324 2.72136 2.72651 2.74900 2.76003 2.76594 2.78369 2.80154 2.81040 2.81589 2.84530 2.85026 2.86120 2.86924 2.88032 2.90082 2.92254 2.93280 2.95667 2.96594 2.97998 2.99096 3.00239 3.01088 3.01714 3.03427 3.03701 3.05581 3.06126 3.07052 3.07799 3.09654 3.10880 3.11605 3.12369 3.13021 3.13367 3.15336 3.16707 3.17283 3.18852 3.21043 3.21560 3.21728 3.23432 3.23730 3.23946 3.26625 3.27698 3.28043 3.29609 3.31521 3.32660 3.33935 3.34795 3.35622 3.36527 3.37312 3.38852 3.39297 3.40727 3.41201 3.41666 3.44560 3.46477 3.46975 3.48677 3.50097 3.50958 3.51411 3.52512 3.53194 3.53756 3.56421 3.56645 3.58756 3.59555 3.60321 3.61430 3.63165 3.64808 3.67518 3.68020 3.69036 3.70086 3.70391 3.72275 3.73336 3.74882 3.76050 3.76690 3.77706 3.79859 3.81620 3.82215 3.83249 3.84869 3.86146 3.88244 3.88668 3.89480 3.89942 3.92005 3.92433 3.95277 3.95974 3.97042 3.98442 4.00566 4.00974 4.03676 4.04599 4.04837 4.06116 4.07618 4.07758 4.09415 4.10697 4.11906 4.13008 4.13749 4.15879 4.17832 4.19106 4.21053 4.22970 4.24275 4.24942 4.26618 4.28165 4.28370 4.29831 4.31704 4.33554 4.36054 4.36811 4.37397 4.39103 4.40498 4.42779 4.44122 4.46051 4.47626 4.49646 4.50692 4.51322 4.53896 4.55701 4.58431 4.60178 4.63351 4.64071 4.66389 4.68091 4.69985 4.72990 4.74397 4.75501 4.78785 4.79700 4.81326 4.85944 4.87930 4.88720 4.90175 4.90422 4.91678 4.93824 4.95979 4.96816 4.97415 5.02798 5.03531 5.05375 5.06083 5.08130 5.09269 5.14038 5.15832 5.18488 5.19375 5.21039 5.21090 5.21756 5.22722 5.24487 5.25691 5.29825 5.33248 5.36145 5.38210 5.40052 5.41213 5.41776 5.44629 5.46360 5.50267 5.51226 5.53536 5.56858 5.59726 5.60585 5.63901 5.71280 5.73447 5.76841 5.78370 5.87681 5.94634 6.05275 6.12634 6.16273 6.27557 6.37277 6.51377 6.74749 6.95972 6.99730 22.63862 22.73525 22.93218 22.99189 23.17059 23.24393 23.45736 23.54434 23.63369 23.65076 43.95765 1-A. -5.8070 -1.0683 -1.1346 6.0125 -80.5847 -57.6390 -60.4150 0.0266 0.6954 3.2253 -14.3718 8.5739 5.7979 0.0266 0.6954 3.2253 -54.6024 6.9690 5.8571 -6.5894 -13.7386 -10.7773 0.5578 -4.9517 -9.0857 4.2015 -1027.8265 -518.0735 -509.3137 -6.8497 8.7054 6.0750 14.2702 4.6727 15.2851 -222.4275 -218.8561 -161.2314 -3.9185 -1.6821 3.8152 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:17,2,1,3,5,6,9,4,8,7,21/CRV:1.3,2.3,3.3,5.3,6.3,7.3,10.3,11.1/rA:21C3C3CCC3C3C3CC3HHHHHHHC3HHHO1/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s1;s5;s4;s8;s6;s2;s3;s9;s17;s17;s3;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.328296 0.000000 2.490906 1.494306 0.000000 1.515216 2.478036 2.943088 0.000000 2.439361 3.231842 3.539547 1.506305 0.000000 3.229762 3.551901 3.386667 2.487496 1.335871 0.000000 3.450372 3.281204 2.514572 2.898083 2.444243 1.466428 0.000000 2.877922 2.546837 1.543735 2.464151 2.870722 2.555758 1.525374 0.000000 2.454704 2.771879 2.476220 1.499341 2.444337 2.790077 2.477835 1.494939 0.000000 1.084508 2.104955 3.479769 2.235957 2.998918 3.971857 4.423785 3.959887 3.417783 0.000000 3.010727 3.993097 4.527935 2.227429 1.085463 2.104270 3.434767 3.954599 3.403263 3.218868 0.000000 2.151070 3.316713 3.923822 1.090852 2.139479 3.326319 3.893893 3.420947 2.148822 2.459655 2.439118 0.000000 3.892880 3.437069 2.161969 3.424609 3.841959 3.377727 2.113496 1.090437 2.151239 4.975589 4.922283 4.272136 0.000000 4.162555 4.467520 4.305643 3.486194 2.117988 1.083902 2.181361 3.527941 3.852484 4.783686 2.455715 4.225021 4.239936 0.000000 2.090267 1.085798 2.205521 3.469068 4.157142 4.460486 4.196745 3.529310 3.838175 2.426146 4.797193 4.204679 4.326731 5.279071 0.000000 3.248497 2.134823 1.094372 3.779143 4.036190 3.586931 2.605642 2.179443 3.404658 4.147121 4.986087 4.823692 2.620792 4.309851 2.507396 0.000000 3.521678 3.880881 3.513596 2.500697 3.512252 3.906819 3.553127 2.501008 1.325758 4.357203 4.336793 2.643368 2.656427 4.905619 4.883238 4.483443 0.000000 4.392219 4.500117 3.813264 3.487571 4.381795 4.525055 3.872950 2.755276 2.102276 5.295294 5.273585 3.725349 2.456334 5.476652 5.459429 4.694984 1.084917 0.000000 3.843316 4.468696 4.387856 2.756072 3.837778 4.500095 4.426724 3.488164 2.105331 4.469873 4.450092 2.442674 3.737972 5.460921 5.427151 5.404421 1.084754 1.855213 0.000000 3.148500 2.115733 1.095598 3.630622 4.474236 4.390975 3.404983 2.150395 2.908549 4.067136 5.468195 4.471633 2.332497 5.337859 2.566326 1.745087 3.610582 3.699025 4.483019 0.000000 4.555797 4.174705 3.179424 4.112255 3.546771 2.347948 1.215105 2.386567 3.575870 5.519337 4.444480 5.105557 2.526928 2.598977 4.955156 2.891440 4.515589 4.614986 5.456554 3.955815 0.000000 C10H10O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:17,2,1,3,5,6,9,4,8,7,21/CRV:1.3,2.3,3.3,5.3,6.3,7.3,10.3,11.1/rA:21C3C3CCC3C3C3CC3HHHHHHHC3HHHO1/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s1;s5;s4;s8;s6;s2;s3;s9;s17;s17;s3;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 1.5478835 1.1609755 1.1346437 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 6 1 1 1 8 -0.003705068 -0.006700710 -0.002439196 0.001504945 0.000889354 0.005716908 -0.003090526 -0.009714565 -0.003894002 0.002702771 0.006178264 0.003818786 -0.012425050 0.004715582 0.000638775 0.013813409 -0.003805065 -0.034175629 0.058768786 -0.031751664 -0.095476563 0.012144346 0.007084396 -0.013940320 0.002801880 0.005626218 0.004258827 0.002968405 0.002705868 -0.005797754 -0.002233473 0.001526831 -0.006639444 0.000439100 -0.003557214 -0.004878682 0.002397836 -0.005139652 0.003424656 -0.005969090 0.004858134 -0.002144146 0.005506592 0.004115331 -0.000306659 -0.000897550 0.004164840 0.003692496 -0.000106995 -0.005395255 -0.001789523 0.000196197 -0.004037946 0.005554950 -0.000499240 -0.003912771 -0.005784461 0.006566852 -0.001702016 0.002388564 -0.080884127 0.033852041 0.147772417 0.147772417 0.026988219 6 -461.914737622 PT21594.600S Thu Jan 5 14:00:32 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C H H H H H H H C H H H O -0.238475 -0.213696 -0.054035 0.235185 -0.091795 -0.214995 0.162747 0.185433 -0.156742 0.130490 0.148750 0.083289 0.061625 0.124712 0.122612 0.089527 -0.251575 0.112774 0.112646 0.100957 -0.449435 -0.00000 -19.19053 -10.30659 -10.25129 -10.24146 -10.23678 -10.23343 -10.22969 -10.22564 -10.22505 -10.22362 -10.20903 -1.06925 -0.90356 -0.81933 -0.79778 -0.78459 -0.70337 -0.67972 -0.61599 -0.58841 -0.56427 -0.52084 -0.49386 -0.48843 -0.47381 -0.45206 -0.44570 -0.43117 -0.42363 -0.41661 -0.40057 -0.38807 -0.37843 -0.35226 -0.32762 -0.29119 -0.28419 -0.26095 -0.24855 -0.05652 0.01308 0.01869 0.05243 0.06828 0.07423 0.09053 0.09667 0.10939 0.12052 0.12200 0.13064 0.13546 0.14776 0.15273 0.16481 0.18169 0.18785 0.19772 0.20804 0.21280 0.22320 0.22638 0.23911 0.25671 0.26084 0.26930 0.27495 0.28170 0.29260 0.30467 0.31376 0.31780 0.32976 0.34210 0.35800 0.36855 0.37127 0.38187 0.38619 0.39488 0.40242 0.40656 0.41564 0.41920 0.42546 0.42839 0.43663 0.43854 0.44436 0.45114 0.45868 0.46267 0.46653 0.48663 0.48832 0.49688 0.50223 0.51708 0.52463 0.53590 0.55949 0.56545 0.57420 0.58198 0.59059 0.60092 0.60498 0.62527 0.63171 0.64979 0.66040 0.67192 0.68743 0.69002 0.69343 0.71480 0.72966 0.73121 0.76440 0.77125 0.79693 0.82044 0.82575 0.84401 0.85766 0.87140 0.87696 0.87931 0.90285 0.91291 0.92675 0.93165 0.93748 0.95224 0.95945 0.97500 0.98931 1.00060 1.00410 1.01954 1.03139 1.03465 1.04112 1.06334 1.07416 1.08530 1.09473 1.10698 1.12158 1.12844 1.13923 1.15712 1.16156 1.17664 1.18396 1.18866 1.20344 1.21287 1.22959 1.24331 1.25504 1.26109 1.26999 1.27910 1.28888 1.29263 1.30692 1.31578 1.33548 1.34876 1.36824 1.37512 1.39325 1.40503 1.41297 1.42434 1.43635 1.44158 1.44655 1.45942 1.46612 1.47442 1.48600 1.49068 1.50805 1.51757 1.52307 1.53173 1.55101 1.56258 1.58126 1.60606 1.62837 1.64353 1.66635 1.67362 1.68375 1.69543 1.70176 1.70419 1.73216 1.75720 1.76319 1.78885 1.79769 1.82117 1.83546 1.85974 1.86915 1.89324 1.91314 1.93308 1.95938 1.98914 1.99488 2.00772 2.02430 2.03515 2.05845 2.07254 2.08610 2.11529 2.13415 2.14249 2.15513 2.21267 2.22452 2.24384 2.26794 2.29429 2.32023 2.35158 2.36460 2.40624 2.42221 2.43969 2.46664 2.48631 2.49866 2.52363 2.52852 2.56132 2.58457 2.59563 2.62877 2.64121 2.64655 2.66429 2.68191 2.69702 2.70388 2.71101 2.72772 2.74892 2.75599 2.77729 2.79085 2.79540 2.81024 2.81862 2.83422 2.85255 2.86401 2.87214 2.87736 2.88313 2.90745 2.92224 2.93299 2.94977 2.97882 2.98635 2.99132 3.01184 3.02809 3.02975 3.04034 3.04778 3.06094 3.07114 3.07953 3.09868 3.10644 3.11204 3.11963 3.12679 3.14202 3.14316 3.16475 3.17542 3.18838 3.20036 3.21506 3.22337 3.22829 3.23447 3.23798 3.25613 3.27529 3.28428 3.30718 3.31301 3.33026 3.34649 3.35517 3.36333 3.37055 3.37405 3.37727 3.39870 3.41348 3.41420 3.42581 3.43455 3.44446 3.47266 3.47857 3.50142 3.50988 3.52177 3.52837 3.53542 3.54330 3.56655 3.57544 3.58464 3.59809 3.62266 3.62779 3.64222 3.65049 3.66689 3.67645 3.69153 3.70077 3.70504 3.71586 3.72445 3.74918 3.76501 3.77705 3.77875 3.79061 3.80789 3.81515 3.83927 3.85498 3.85709 3.87160 3.88491 3.90190 3.90846 3.91895 3.92979 3.93628 3.94653 3.97639 3.99157 3.99898 4.01618 4.02669 4.04475 4.05322 4.06767 4.07501 4.08689 4.09432 4.10581 4.11387 4.13359 4.13868 4.15356 4.16250 4.17747 4.20026 4.21273 4.23856 4.25040 4.25203 4.26803 4.29886 4.30347 4.30815 4.34118 4.34344 4.36853 4.37603 4.39496 4.40310 4.41502 4.43061 4.45429 4.46251 4.49054 4.49349 4.51924 4.53073 4.54656 4.56172 4.58438 4.59385 4.63026 4.65090 4.66930 4.67956 4.69955 4.71527 4.72496 4.76337 4.76680 4.81088 4.82550 4.84462 4.88463 4.90197 4.91055 4.92847 4.93597 4.94140 4.95593 4.97914 5.00329 5.01825 5.05524 5.06936 5.08486 5.08778 5.11762 5.13348 5.15836 5.18736 5.20341 5.20618 5.23253 5.25493 5.25863 5.26444 5.28500 5.29584 5.32981 5.36124 5.41577 5.43332 5.44997 5.46693 5.50215 5.54969 5.55909 5.57624 5.59077 5.61571 5.63920 5.67485 5.68657 5.73625 5.76036 5.79970 5.80762 5.90446 6.10887 6.17307 6.20086 6.22173 6.44222 6.46053 6.66189 6.77719 6.86342 7.11763 7.15647 22.81181 22.98672 23.04853 23.23394 23.31165 23.40416 23.53376 23.63425 23.73487 23.75753 44.07244 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C H H H H H H H C H H H O -0.241651 -0.215943 -0.058893 0.249171 -0.118666 -0.228667 0.143309 0.185295 -0.169493 0.129101 0.140625 0.081061 0.061542 0.120869 0.120098 0.087539 -0.262599 0.109093 0.108410 0.096105 -0.336307 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0760 -0.6317 -1.2812 4.3190 -75.3694 -59.3399 -60.2135 0.4768 0.6122 3.0507 -10.3951 5.6344 4.7607 0.4768 0.6122 3.0507 -31.4403 10.8156 4.0696 -2.7412 -12.3741 -11.6464 0.5532 -4.4610 -7.7581 2.6989 -888.2324 -529.6899 -503.2991 1.2984 0.2510 6.6972 11.4839 10.7151 16.2175 -208.1573 -204.6059 -165.3594 -3.4230 -0.4093 0.8920 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -461.9147376 9.056E-9 7.772E-6 -1.144241,0.6757991,0.4684419,1.5763292,6.1070439,-3.0994646 C01 [X(C10H10O1)] -0.8357081 0.2056229 1.4651538 0.000013373 -0.000003058 0.000002255 -0.000007751 0.000002070 0.000001412 0.000015754 0.000009075 -0.000003389 -0.000024081 0.000006860 -0.000004081 0.000015944 0.000008223 0.000004258 -0.000002284 0.000002015 0.000002371 0.000020886 -0.000014054 -0.000004823 -0.000027172 -0.000002311 0.000007295 0.000014466 0.000007089 -0.000001241 -0.000004511 -0.000001378 -0.000000719 -0.000005886 -0.000002418 0.000006968 0.000002160 -0.000000112 -0.000001193 -0.000000224 -0.000000738 -0.000002608 -0.000001924 -0.000001962 -0.000004004 -0.000003061 0.000002125 -0.000002229 0.000002788 0.000003770 -0.000003280 -0.000004393 -0.000011787 0.000002539 0.000002369 0.000000043 -0.000001991 0.000000334 0.000001237 0.000001173 -0.000006211 -0.000004285 -0.000004572 -0.000000575 -0.000000405 0.000005858 136.1064 AuxInfo=1/0/N:17,2,1,3,5,6,9,4,8,7,21/CRV:1.3,2.3,3.3,5.3,6.3,7.3,10.3,11.1/rA:21C3C3CCC3C3C3CC3HHHHHHHC3HHHO1/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s1;s5;s4;s8;s6;s2;s3;s9;s17;s17;s3;s7;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-EXP-12-44 CROIX T-n ES64L-G16RevC.01 57 C1[X(C10H10O)] RPBE1PBE def2TZVPP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/def2TZVPPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:17,2,1,3,5,6,9,4,8,7,21/CRV:1.3,2.3,3.3,5.3,6.3,7.3,10.3,11.1/rA:21C3C3CCC3C3C3CC3HHHHHHHC3HHHO1/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s1;s5;s4;s8;s6;s2;s3;s9;s17;s17;s3;s7;/rC:;;;;;;;;;;;;;;;;;;;;; T-n 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 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 17 17 2 4 10 3 15 8 16 20 5 9 12 6 11 7 14 8 21 9 13 17 18 19 1.3283 1.5152 1.0845 1.4943 1.0858 1.5437 1.0944 1.0956 1.5063 1.4993 1.0909 1.3359 1.0855 1.4664 1.0839 1.5254 1.2151 1.4949 1.0904 1.3258 1.0849 1.0848 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 1 1 3 2 2 2 8 8 16 1 1 1 5 5 9 4 4 6 5 5 7 6 6 8 3 3 3 7 7 9 4 4 8 9 9 18 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 17 17 17 4 10 10 3 15 15 8 16 20 16 20 20 5 9 12 9 12 12 6 11 11 7 14 14 8 21 21 7 9 13 9 13 13 8 17 17 18 19 19 121.12 121.1494 117.695 123.7814 119.6252 116.5885 113.9154 110.1537 108.5754 110.2451 107.9191 105.6615 107.6712 109.032 110.1962 108.8288 109.8975 111.135 122.025 117.585 120.3459 121.3673 121.8108 116.7955 117.3412 121.9522 120.6978 110.0314 109.1447 109.1053 110.2437 106.6118 111.6708 110.7628 124.4311 124.806 121.0764 121.3893 117.5342 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 10 10 2 2 2 10 10 10 1 1 1 15 15 15 2 2 2 16 16 16 20 20 20 1 1 9 9 12 12 1 1 5 5 12 12 4 4 11 11 5 5 14 14 6 6 6 21 21 21 3 3 7 7 13 13 4 4 8 8 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 2 2 2 2 4 4 4 4 4 4 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 17 17 17 17 3 15 3 15 5 9 12 5 9 12 8 16 20 8 16 20 7 9 13 7 9 13 7 9 13 6 11 6 11 6 11 8 17 8 17 8 17 7 14 7 14 8 21 8 21 3 9 13 3 9 13 4 17 4 17 4 17 18 19 18 19 -1.8608 178.9701 -179.6409 1.19 -90.3816 27.5365 149.7648 87.4728 -154.6091 -32.3808 5.81 130.2803 -114.4614 -174.9977 -50.5274 64.7309 85.7074 -35.3854 -157.6566 -38.7139 -159.8066 77.9222 -153.6532 85.254 -37.0172 88.4325 -89.1571 -29.6167 152.7937 -151.5247 30.8858 -58.5253 121.3634 58.6611 -121.4503 179.8143 -0.2971 -0.4732 -178.5439 177.0511 -1.0196 2.0443 -176.8879 -179.7923 1.2754 -93.475 26.9569 148.3396 85.4714 -154.0967 -32.714 63.1751 -116.7131 -57.7883 122.3236 -176.1102 4.0016 179.8973 -0.2528 -0.2295 179.6204 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00165 0.00585 0.00700 0.00899 0.01158 0.01716 0.01825 0.01994 0.02648 0.03086 0.03389 0.03564 0.03873 0.04060 0.04310 0.04374 0.04537 0.04748 0.05034 0.06662 0.07534 0.07673 0.09264 0.10130 0.10294 0.11067 0.11500 0.11529 0.11780 0.14969 0.15689 0.16157 0.17275 0.18473 0.20309 0.22974 0.24179 0.25011 0.27866 0.28223 0.28474 0.30785 0.31576 0.32934 0.33911 0.34179 0.34344 0.35654 0.35836 0.35889 0.35963 0.36041 0.36205 0.54590 0.57936 0.63793 0.82730 Angle between quadratic step and forces= 68.25 degrees. 1 2 0.00014831 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 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 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 2.51012 2.86334 2.04942 2.82383 2.05186 2.91724 2.06806 2.07038 2.84650 2.83334 2.06141 2.52443 2.05123 2.77115 2.04828 2.88254 2.29622 2.82502 2.06063 2.50532 2.05020 2.04989 2.11394 2.11446 2.05417 2.16039 2.08785 2.03485 1.98820 1.92254 1.89500 1.92414 1.88354 1.84414 1.87922 1.90297 1.92329 1.89942 1.91807 1.93967 2.12974 2.05225 2.10043 2.11826 2.12600 2.03847 2.04799 2.12847 2.10657 1.92041 1.90494 1.90425 1.92412 1.86073 1.94902 1.93318 2.17173 2.17828 2.11318 2.11864 2.05136 -0.03248 3.12362 -3.13533 0.02077 -1.57746 0.48060 2.61389 1.52669 -2.69844 -0.56515 0.10140 2.27382 -1.99773 -3.05429 -0.88187 1.12977 1.49588 -0.61759 -2.75163 -0.67568 -2.78915 1.36000 -2.68175 1.48796 -0.64607 1.54344 -1.55608 -0.51691 2.66675 -2.64460 0.53906 -1.02146 2.11819 1.02383 -2.11971 3.13835 -0.00518 -0.00826 -3.11618 3.09013 -0.01779 0.03568 -3.08728 -3.13797 0.02226 -1.63145 0.47049 2.58902 1.49176 -2.68950 -0.57097 1.10261 -2.03703 -1.00860 2.13495 -3.07370 0.06984 3.13980 -0.00441 -0.00401 3.13497 0.00000 -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 0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00008 -0.00000 0.00001 0.00005 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00010 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00001 0.00001 -0.00004 0.00002 0.00000 -0.00005 0.00011 -0.00005 0.00005 0.00005 0.00002 -0.00006 -0.00005 -0.00001 -0.00005 -0.00001 0.00006 0.00001 0.00006 -0.00007 0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00000 0.00000 -0.00000 0.00020 0.00016 0.00005 0.00001 -0.00025 -0.00027 -0.00024 -0.00011 -0.00012 -0.00009 0.00001 -0.00006 -0.00010 0.00005 -0.00002 -0.00006 -0.00014 -0.00014 -0.00017 -0.00010 -0.00010 -0.00013 -0.00008 -0.00008 -0.00011 -0.00018 -0.00003 -0.00024 -0.00008 -0.00016 -0.00001 0.00018 0.00012 0.00023 0.00018 0.00013 0.00008 0.00002 0.00013 -0.00014 -0.00002 0.00024 0.00025 0.00014 0.00014 -0.00029 -0.00026 -0.00027 -0.00030 -0.00027 -0.00028 0.00004 0.00009 0.00003 0.00008 0.00006 0.00011 -0.00004 0.00003 -0.00010 -0.00003 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00008 -0.00000 0.00001 0.00005 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00010 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00001 0.00001 -0.00004 0.00002 0.00000 -0.00005 0.00011 -0.00005 0.00005 0.00005 0.00002 -0.00006 -0.00005 -0.00001 -0.00005 -0.00001 0.00006 0.00001 0.00006 -0.00007 0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00000 0.00000 -0.00000 0.00020 0.00016 0.00005 0.00001 -0.00025 -0.00027 -0.00024 -0.00011 -0.00012 -0.00009 0.00001 -0.00006 -0.00010 0.00005 -0.00002 -0.00006 -0.00014 -0.00014 -0.00017 -0.00010 -0.00010 -0.00013 -0.00008 -0.00008 -0.00011 -0.00018 -0.00003 -0.00024 -0.00008 -0.00016 -0.00001 0.00018 0.00012 0.00023 0.00018 0.00013 0.00008 0.00002 0.00013 -0.00014 -0.00002 0.00024 0.00025 0.00014 0.00014 -0.00029 -0.00026 -0.00027 -0.00030 -0.00027 -0.00028 0.00004 0.00009 0.00003 0.00008 0.00006 0.00011 -0.00004 0.00003 -0.00010 -0.00003 2.51013 2.86332 2.04943 2.82385 2.05186 2.91716 2.06806 2.07039 2.84655 2.83333 2.06141 2.52443 2.05124 2.77115 2.04828 2.88264 2.29620 2.82502 2.06064 2.50530 2.05020 2.04989 2.11397 2.11442 2.05418 2.16038 2.08786 2.03486 1.98816 1.92257 1.89500 1.92409 1.88365 1.84409 1.87926 1.90302 1.92330 1.89936 1.91803 1.93966 2.12969 2.05223 2.10049 2.11827 2.12606 2.03839 2.04800 2.12846 2.10657 1.92041 1.90497 1.90424 1.92409 1.86071 1.94904 1.93317 2.17171 2.17831 2.11318 2.11865 2.05136 -0.03228 3.12378 -3.13528 0.02078 -1.57771 0.48033 2.61365 1.52658 -2.69856 -0.56524 0.10142 2.27376 -1.99783 -3.05424 -0.88189 1.12971 1.49574 -0.61773 -2.75179 -0.67579 -2.78925 1.35986 -2.68184 1.48788 -0.64619 1.54326 -1.55612 -0.51714 2.66667 -2.64477 0.53905 -1.02128 2.11831 1.02406 -2.11953 3.13848 -0.00511 -0.00824 -3.11604 3.08999 -0.01782 0.03592 -3.08703 -3.13783 0.02240 -1.63174 0.47022 2.58874 1.49146 -2.68977 -0.57125 1.10265 -2.03693 -1.00857 2.13503 -3.07364 0.06996 3.13976 -0.00438 -0.00411 3.13494 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.000783 0.000148 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.297540e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 17 17 2 4 10 3 15 8 16 20 5 9 12 6 11 7 14 8 21 9 13 17 18 19 1.3283 1.5152 1.0845 1.4943 1.0858 1.5437 1.0944 1.0956 1.5063 1.4993 1.0909 1.3359 1.0855 1.4664 1.0839 1.5254 1.2151 1.4949 1.0904 1.3258 1.0849 1.0848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 1 1 3 2 2 2 8 8 16 1 1 1 5 5 9 4 4 6 5 5 7 6 6 8 3 3 3 7 7 9 4 4 8 9 9 18 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 17 17 17 4 10 10 3 15 15 8 16 20 16 20 20 5 9 12 9 12 12 6 11 11 7 14 14 8 21 21 7 9 13 9 13 13 8 17 17 18 19 19 121.12 121.1494 117.695 123.7814 119.6252 116.5885 113.9154 110.1537 108.5754 110.2451 107.9191 105.6615 107.6712 109.032 110.1962 108.8288 109.8975 111.135 122.025 117.585 120.3459 121.3673 121.8108 116.7955 117.3412 121.9522 120.6978 110.0314 109.1447 109.1053 110.2437 106.6118 111.6708 110.7628 124.4311 124.806 121.0764 121.3893 117.5342 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 10 10 2 2 2 10 10 10 1 1 1 15 15 15 2 2 2 16 16 16 20 20 20 1 1 9 9 12 12 1 1 5 5 12 12 4 4 11 11 5 5 14 14 6 6 6 21 21 21 3 3 7 7 13 13 4 4 8 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 2 2 2 2 4 4 4 4 4 4 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 17 17 17 3 15 3 15 5 9 12 5 9 12 8 16 20 8 16 20 7 9 13 7 9 13 7 9 13 6 11 6 11 6 11 8 17 8 17 8 17 7 14 7 14 8 21 8 21 3 9 13 3 9 13 4 17 4 17 4 17 18 19 18 -1.8608 178.9701 -179.6409 1.19 -90.3816 27.5365 149.7648 87.4728 -154.6091 -32.3808 5.81 130.2803 -114.4614 -174.9977 -50.5274 64.7309 85.7074 -35.3854 -157.6566 -38.7139 -159.8066 77.9222 -153.6532 85.254 -37.0172 88.4325 -89.1571 -29.6167 152.7937 -151.5247 30.8858 -58.5253 121.3634 58.6611 -121.4503 179.8143 -0.2971 -0.4732 -178.5439 177.0511 -1.0196 2.0443 -176.8879 -179.7923 1.2754 -93.475 26.9569 148.3396 85.4714 -154.0967 -32.714 63.1751 -116.7131 -57.7883 122.3236 -176.1102 4.0016 179.8973 -0.2528 -0.2295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2TZVPP (5D, 7F) 546 A 481 A 481 731 546 39 39 594.3699840925 21 21 21 1.00e+00 60 F 0.000000 1.328296 0.000000 2.490906 1.494306 0.000000 1.515216 2.478036 2.943088 0.000000 2.439361 3.231842 3.539547 1.506305 0.000000 3.229762 3.551901 3.386667 2.487496 1.335871 0.000000 3.450372 3.281204 2.514572 2.898083 2.444243 1.466428 0.000000 2.877922 2.546837 1.543735 2.464151 2.870722 2.555758 1.525374 0.000000 2.454704 2.771879 2.476220 1.499341 2.444337 2.790077 2.477835 1.494939 0.000000 1.084508 2.104955 3.479769 2.235957 2.998918 3.971857 4.423785 3.959887 3.417783 0.000000 3.010727 3.993097 4.527935 2.227429 1.085463 2.104270 3.434767 3.954599 3.403263 3.218868 0.000000 2.151070 3.316713 3.923822 1.090852 2.139479 3.326319 3.893893 3.420947 2.148822 2.459655 2.439118 0.000000 3.892880 3.437069 2.161969 3.424609 3.841959 3.377727 2.113496 1.090437 2.151239 4.975589 4.922283 4.272136 0.000000 4.162555 4.467520 4.305643 3.486194 2.117988 1.083902 2.181361 3.527941 3.852484 4.783686 2.455715 4.225021 4.239936 0.000000 2.090267 1.085798 2.205521 3.469068 4.157142 4.460486 4.196745 3.529310 3.838175 2.426146 4.797193 4.204679 4.326731 5.279071 0.000000 3.248497 2.134823 1.094372 3.779143 4.036190 3.586931 2.605642 2.179443 3.404658 4.147121 4.986087 4.823692 2.620792 4.309851 2.507396 0.000000 3.521678 3.880881 3.513596 2.500697 3.512252 3.906819 3.553127 2.501008 1.325758 4.357203 4.336793 2.643368 2.656427 4.905619 4.883238 4.483443 0.000000 4.392219 4.500117 3.813264 3.487571 4.381795 4.525055 3.872950 2.755276 2.102276 5.295294 5.273585 3.725349 2.456334 5.476652 5.459429 4.694984 1.084917 0.000000 3.843316 4.468696 4.387856 2.756072 3.837778 4.500095 4.426724 3.488164 2.105331 4.469873 4.450092 2.442674 3.737972 5.460921 5.427151 5.404421 1.084754 1.855213 0.000000 3.148500 2.115733 1.095598 3.630622 4.474236 4.390975 3.404983 2.150395 2.908549 4.067136 5.468195 4.471633 2.332497 5.337859 2.566326 1.745087 3.610582 3.699025 4.483019 0.000000 4.555797 4.174705 3.179424 4.112255 3.546771 2.347948 1.215105 2.386567 3.575870 5.519337 4.444480 5.105557 2.526928 2.598977 4.955156 2.891440 4.515589 4.614986 5.456554 3.955815 0.000000 C10H10O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:17,2,1,3,5,6,9,4,8,7,21/CRV:1.3,2.3,3.3,5.3,6.3,7.3,10.3,11.1/rA:21C3C3CCC3C3C3CC3HHHHHHHC3HHHO1/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s1;s5;s4;s8;s6;s2;s3;s9;s17;s17;s3;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 1.5478835 1.1609755 1.1346437 1 -461.914737622 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 2.61D-14 1.52D-09 XBig12= 1.17D+02 5.32D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.61D-14 1.52D-09 XBig12= 2.24D+01 7.81D-01. 63 vectors produced by pass 2 Test12= 2.61D-14 1.52D-09 XBig12= 4.28D-01 8.12D-02. 63 vectors produced by pass 3 Test12= 2.61D-14 1.52D-09 XBig12= 2.32D-03 5.87D-03. 63 vectors produced by pass 4 Test12= 2.61D-14 1.52D-09 XBig12= 6.62D-06 2.71D-04. 63 vectors produced by pass 5 Test12= 2.61D-14 1.52D-09 XBig12= 1.70D-08 1.13D-05. 28 vectors produced by pass 6 Test12= 2.61D-14 1.52D-09 XBig12= 3.50D-11 5.31D-07. 3 vectors produced by pass 7 Test12= 2.61D-14 1.52D-09 XBig12= 6.28D-14 2.86D-08. 1 vectors produced by pass 8 Test12= 2.61D-14 1.52D-09 XBig12= 2.66D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 410 with 66 vectors. Isotropic polarizability for W= 0.000000 150.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT13435.700S Thu Jan 5 14:28:41 2023 -19.19053 -10.30659 -10.25129 -10.24146 -10.23678 -10.23343 -10.22969 -10.22564 -10.22505 -10.22362 -10.20903 -1.06925 -0.90356 -0.81933 -0.79778 -0.78459 -0.70337 -0.67972 -0.61599 -0.58841 -0.56427 -0.52084 -0.49386 -0.48843 -0.47381 -0.45206 -0.44570 -0.43117 -0.42363 -0.41661 -0.40057 -0.38807 -0.37843 -0.35226 -0.32762 -0.29119 -0.28419 -0.26095 -0.24855 -0.05652 0.01308 0.01869 0.05243 0.06828 0.07423 0.09053 0.09667 0.10939 0.12052 0.12200 0.13064 0.13546 0.14776 0.15273 0.16481 0.18169 0.18785 0.19772 0.20804 0.21281 0.22320 0.22638 0.23911 0.25671 0.26084 0.26930 0.27495 0.28170 0.29260 0.30467 0.31376 0.31780 0.32976 0.34210 0.35800 0.36855 0.37127 0.38187 0.38619 0.39488 0.40242 0.40656 0.41564 0.41920 0.42546 0.42839 0.43663 0.43854 0.44436 0.45114 0.45868 0.46267 0.46653 0.48663 0.48832 0.49688 0.50223 0.51708 0.52463 0.53590 0.55949 0.56545 0.57420 0.58198 0.59059 0.60092 0.60498 0.62527 0.63171 0.64979 0.66040 0.67192 0.68743 0.69002 0.69343 0.71480 0.72966 0.73121 0.76440 0.77125 0.79693 0.82044 0.82575 0.84402 0.85766 0.87140 0.87696 0.87931 0.90285 0.91291 0.92675 0.93165 0.93748 0.95224 0.95945 0.97500 0.98931 1.00060 1.00410 1.01954 1.03139 1.03465 1.04112 1.06334 1.07416 1.08530 1.09473 1.10698 1.12158 1.12844 1.13923 1.15712 1.16156 1.17664 1.18396 1.18866 1.20344 1.21287 1.22960 1.24331 1.25504 1.26109 1.26999 1.27910 1.28888 1.29263 1.30692 1.31578 1.33548 1.34876 1.36824 1.37512 1.39325 1.40503 1.41297 1.42434 1.43635 1.44158 1.44655 1.45942 1.46612 1.47442 1.48600 1.49068 1.50805 1.51757 1.52307 1.53173 1.55101 1.56258 1.58126 1.60606 1.62837 1.64353 1.66635 1.67362 1.68376 1.69543 1.70176 1.70419 1.73216 1.75720 1.76319 1.78885 1.79769 1.82117 1.83546 1.85974 1.86915 1.89324 1.91314 1.93308 1.95938 1.98914 1.99488 2.00772 2.02430 2.03515 2.05845 2.07254 2.08610 2.11529 2.13415 2.14249 2.15513 2.21267 2.22452 2.24384 2.26794 2.29429 2.32023 2.35158 2.36460 2.40624 2.42221 2.43969 2.46664 2.48631 2.49866 2.52363 2.52852 2.56132 2.58457 2.59563 2.62877 2.64121 2.64655 2.66429 2.68191 2.69702 2.70388 2.71101 2.72772 2.74892 2.75599 2.77729 2.79085 2.79540 2.81024 2.81862 2.83422 2.85255 2.86401 2.87214 2.87736 2.88313 2.90745 2.92224 2.93299 2.94977 2.97882 2.98635 2.99132 3.01184 3.02809 3.02975 3.04034 3.04778 3.06094 3.07114 3.07953 3.09868 3.10644 3.11204 3.11963 3.12679 3.14202 3.14316 3.16475 3.17542 3.18838 3.20036 3.21506 3.22337 3.22829 3.23447 3.23798 3.25613 3.27529 3.28428 3.30718 3.31301 3.33026 3.34649 3.35517 3.36333 3.37055 3.37405 3.37727 3.39870 3.41348 3.41420 3.42581 3.43455 3.44446 3.47266 3.47857 3.50142 3.50988 3.52177 3.52837 3.53542 3.54330 3.56655 3.57544 3.58464 3.59809 3.62266 3.62779 3.64222 3.65049 3.66689 3.67645 3.69153 3.70077 3.70504 3.71586 3.72445 3.74918 3.76501 3.77705 3.77875 3.79061 3.80789 3.81515 3.83927 3.85498 3.85709 3.87160 3.88491 3.90190 3.90846 3.91895 3.92979 3.93628 3.94653 3.97639 3.99157 3.99898 4.01618 4.02669 4.04475 4.05322 4.06767 4.07501 4.08689 4.09432 4.10581 4.11387 4.13359 4.13868 4.15356 4.16250 4.17747 4.20026 4.21273 4.23856 4.25040 4.25203 4.26803 4.29886 4.30347 4.30815 4.34118 4.34344 4.36853 4.37603 4.39496 4.40310 4.41502 4.43061 4.45429 4.46251 4.49054 4.49349 4.51924 4.53073 4.54656 4.56172 4.58438 4.59385 4.63026 4.65090 4.66930 4.67956 4.69955 4.71527 4.72496 4.76337 4.76680 4.81088 4.82550 4.84462 4.88463 4.90197 4.91055 4.92847 4.93597 4.94140 4.95593 4.97914 5.00329 5.01825 5.05524 5.06936 5.08486 5.08778 5.11762 5.13348 5.15836 5.18736 5.20341 5.20618 5.23253 5.25493 5.25863 5.26444 5.28500 5.29584 5.32981 5.36124 5.41577 5.43332 5.44997 5.46693 5.50215 5.54969 5.55909 5.57624 5.59077 5.61571 5.63920 5.67485 5.68657 5.73625 5.76036 5.79970 5.80762 5.90446 6.10887 6.17307 6.20086 6.22173 6.44222 6.46053 6.66189 6.77719 6.86342 7.11763 7.15647 22.81181 22.98672 23.04853 23.23394 23.31165 23.40416 23.53376 23.63425 23.73487 23.75753 44.07244 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C H H H H H H H C H H H O -0.241651 -0.215944 -0.058892 0.249171 -0.118668 -0.228664 0.143309 0.185295 -0.169491 0.129101 0.140625 0.081061 0.061542 0.120868 0.120098 0.087539 -0.262602 0.109093 0.108411 0.096105 -0.336308 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 17 21 C C C C C C C C C C O -0.112549 -0.095846 0.124752 0.330232 0.021958 -0.107796 0.143309 0.246837 -0.169491 -0.045098 -0.336308 0.00000 158.149 16.295 146.325 1.934 3.521 146.268 183.889 26.139 160.178 7.331 6.310 155.425 -10.1303 -8.3146 -0.0009 -0.0003 0.0007 8.5981 66.1054 135.7851 202.6897 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 66.0865 135.7703 202.6882 219.2034 324.8802 338.7387 410.7000 442.1307 480.5552 511.1929 585.3040 612.6606 664.7189 706.2753 726.8914 745.3782 807.2077 834.0865 850.7519 908.5253 929.6436 932.1586 982.5096 989.5246 1003.4880 1011.3290 1021.7415 1034.4966 1071.9025 1138.4784 1157.7521 1196.1116 1251.9943 1261.2908 1279.1907 1297.9173 1306.2856 1323.9875 1370.9353 1393.3441 1405.0488 1439.6115 1447.1507 1679.3108 1723.1761 1738.4792 1764.1051 3041.8601 3079.2509 3100.6056 3108.2631 3145.1436 3169.2825 3182.5858 3194.5818 3206.2187 3234.0690 4.8666 3.5172 2.6734 3.7375 2.7124 3.2207 3.4346 2.7075 4.9769 4.1823 4.3177 5.7230 1.7018 4.1008 2.0622 1.2044 2.1910 2.3609 3.0364 2.5330 1.6410 1.8258 1.6791 3.3391 1.6560 2.0657 1.5431 1.5536 1.7930 1.3207 1.1109 1.1312 1.5783 1.5622 1.4489 1.7139 1.5741 2.1937 1.9358 1.7123 1.7157 1.1718 1.1191 6.8466 6.8115 6.9332 10.5834 1.0629 1.0991 1.0855 1.0861 1.0606 1.0859 1.0877 1.0979 1.0982 1.1167 0.0125 0.0382 0.0647 0.1058 0.1687 0.2177 0.3413 0.3118 0.6772 0.6439 0.8715 1.2657 0.4430 1.2052 0.6420 0.3942 0.8411 0.9677 1.2948 1.2319 0.8356 0.9347 0.9550 1.9264 0.9825 1.2448 0.9491 0.9796 1.2138 1.0086 0.8773 0.9535 1.4576 1.4643 1.3969 1.7011 1.5825 2.2657 2.1436 1.9586 1.9956 1.4309 1.3809 11.3760 11.9166 12.3459 19.4055 5.7945 6.1401 6.1488 6.1824 6.1816 6.4263 6.4910 6.6012 6.6517 6.8817 8.1963 1.0280 1.6438 0.5705 1.7327 7.1491 2.6977 0.2155 12.5877 7.7429 11.2327 13.3468 31.1370 11.4813 63.7681 2.7451 21.1239 34.5762 19.0002 25.9930 50.6813 19.7292 6.4956 1.4590 0.0744 7.7034 2.5441 5.8422 8.7540 32.7118 1.3547 17.9075 29.0346 17.1856 9.7380 14.7110 4.2563 3.4236 7.7377 13.9435 38.6058 7.8030 23.0305 57.2440 8.3723 200.3129 383.4917 24.8450 12.1964 17.0107 15.9315 5.8974 6.4558 6.2209 27.4685 9.3476 10.1361 -0.17 -0.05 0.06 -0.14 -0.03 -0.03 0.01 0.02 -0.19 0.01 -0.02 0.02 0.01 0.14 -0.08 0.01 0.15 -0.08 0.03 -0.02 0.06 0.00 0.07 -0.05 0.04 0.03 -0.00 -0.29 -0.09 0.18 0.00 0.24 -0.16 0.09 -0.11 0.05 -0.04 0.16 -0.05 -0.00 0.22 -0.15 -0.25 -0.04 0.01 -0.00 -0.08 -0.38 0.11 0.01 0.02 0.13 0.04 0.00 0.16 -0.05 0.06 0.16 0.16 -0.22 0.07 -0.24 0.26 -0.03 -0.07 0.07 -0.06 -0.06 0.11 0.00 -0.07 0.06 0.06 -0.08 -0.01 0.07 0.02 -0.07 0.06 0.06 -0.10 0.06 -0.01 -0.04 0.06 -0.08 0.00 0.01 -0.03 -0.00 -0.08 -0.05 0.11 0.06 0.07 -0.11 0.10 -0.12 -0.02 0.07 -0.10 0.00 0.05 0.14 -0.16 -0.14 -0.05 0.19 -0.03 -0.04 0.02 -0.25 0.26 0.02 -0.36 0.39 0.03 -0.35 0.39 0.02 0.04 -0.10 0.10 0.05 0.01 -0.04 0.11 -0.05 -0.08 0.09 -0.04 -0.08 -0.13 0.01 0.12 -0.01 -0.02 0.05 -0.04 -0.01 -0.00 -0.06 0.13 -0.13 -0.03 0.04 -0.05 0.00 0.02 0.01 0.02 0.00 0.04 0.28 -0.10 -0.24 -0.06 -0.05 0.03 -0.04 0.01 0.06 0.05 -0.01 -0.01 -0.07 0.20 -0.19 0.22 -0.07 -0.23 -0.18 0.23 0.37 0.05 0.06 0.08 0.11 0.10 0.05 0.04 0.07 0.16 -0.40 -0.22 0.14 0.00 -0.11 0.04 -0.00 -0.04 0.04 0.20 -0.09 -0.13 0.17 -0.09 -0.11 -0.05 -0.04 0.08 -0.05 0.11 -0.02 -0.05 0.16 -0.07 -0.03 0.01 0.04 -0.02 -0.08 0.09 -0.05 -0.05 0.08 -0.02 -0.04 0.06 -0.07 0.25 -0.13 -0.03 -0.06 0.05 -0.04 -0.04 0.09 -0.09 0.32 -0.22 0.34 -0.10 -0.24 0.28 -0.27 -0.14 -0.07 -0.07 0.07 -0.09 -0.10 0.08 -0.07 -0.07 0.04 0.21 0.09 -0.22 -0.06 0.14 -0.02 -0.06 0.02 -0.04 0.02 -0.02 -0.05 -0.06 -0.08 0.03 -0.03 0.02 -0.05 -0.01 0.16 -0.12 0.03 -0.13 0.11 0.02 -0.09 0.07 -0.01 -0.07 -0.02 -0.01 -0.04 -0.03 -0.05 0.02 -0.05 -0.03 0.46 -0.36 0.02 -0.05 -0.11 -0.06 -0.07 0.01 0.02 -0.11 0.07 0.10 0.01 -0.06 -0.08 0.04 0.18 0.12 0.10 0.10 0.32 0.23 -0.02 0.08 0.13 0.36 -0.19 -0.21 0.06 -0.01 0.06 -0.00 -0.08 -0.04 -0.00 -0.01 -0.04 -0.11 -0.11 -0.01 -0.00 0.00 0.06 0.09 -0.03 0.14 0.03 -0.00 -0.02 0.10 0.10 -0.01 0.05 0.08 0.06 0.06 0.05 0.05 0.07 -0.06 -0.12 -0.01 -0.07 0.29 -0.08 0.06 -0.00 0.15 0.06 0.16 0.04 -0.04 -0.03 0.05 0.07 -0.05 -0.18 -0.17 0.18 0.14 -0.12 -0.10 -0.08 -0.30 -0.34 0.05 -0.17 -0.04 -0.40 -0.31 -0.15 -0.01 0.15 -0.06 -0.13 -0.17 0.08 -0.02 0.03 -0.00 -0.06 -0.00 -0.14 -0.00 -0.15 0.06 -0.04 -0.02 -0.05 0.18 0.01 0.09 -0.02 0.13 0.07 -0.04 0.05 -0.13 -0.07 -0.04 -0.03 -0.07 -0.29 0.15 0.08 0.08 -0.38 0.42 -0.13 0.04 -0.05 -0.01 -0.15 -0.04 -0.07 -0.13 0.00 0.11 0.07 0.01 -0.03 0.01 0.17 0.02 0.02 -0.03 0.24 -0.09 -0.08 -0.12 0.18 0.09 -0.15 -0.29 0.04 0.12 0.07 0.09 -0.10 0.01 0.22 0.16 -0.01 -0.09 0.01 0.08 0.02 0.04 -0.05 0.01 0.02 -0.04 -0.07 0.02 -0.07 -0.02 -0.05 0.01 -0.05 -0.00 0.06 -0.06 0.06 -0.00 -0.03 -0.36 0.07 0.45 0.00 -0.09 -0.02 0.08 -0.09 0.06 0.05 0.02 -0.07 0.06 -0.13 0.07 0.12 -0.05 -0.14 0.01 0.28 0.36 -0.01 0.01 -0.07 -0.17 0.09 -0.02 0.06 -0.06 -0.16 -0.33 -0.16 0.02 -0.08 0.01 0.07 0.06 0.07 -0.03 -0.09 0.14 -0.07 -0.07 -0.04 -0.07 0.09 0.13 0.13 0.03 0.05 0.03 0.14 -0.15 -0.18 0.04 -0.11 -0.17 0.02 -0.08 -0.14 0.01 -0.01 0.19 0.10 -0.12 -0.05 -0.21 0.09 0.07 0.08 0.14 0.03 0.28 0.07 -0.27 0.04 -0.26 -0.25 -0.10 0.15 -0.05 -0.07 -0.01 -0.02 -0.09 -0.09 0.14 -0.16 -0.29 0.22 -0.17 0.00 -0.05 -0.02 -0.14 0.03 -0.08 0.09 0.14 0.03 -0.10 -0.06 -0.02 -0.13 0.10 0.04 -0.05 0.04 -0.04 0.01 0.06 -0.17 0.01 -0.02 -0.13 -0.07 -0.01 0.01 -0.03 -0.00 0.15 0.01 -0.02 0.16 0.12 -0.08 0.21 -0.10 -0.23 -0.25 0.15 -0.12 -0.06 0.04 0.31 0.20 -0.04 -0.03 -0.23 -0.08 -0.14 0.06 -0.13 0.05 -0.06 0.00 -0.10 0.06 0.07 -0.19 -0.01 -0.15 -0.10 -0.02 0.18 -0.42 0.11 -0.07 0.09 -0.07 0.14 0.17 -0.11 0.05 -0.12 -0.02 -0.02 -0.08 -0.00 -0.19 -0.02 0.17 0.17 -0.05 0.07 -0.08 -0.03 -0.00 0.06 -0.03 -0.15 -0.03 0.07 0.08 -0.03 0.22 0.12 0.09 0.05 -0.39 0.01 0.15 0.04 -0.27 0.14 0.18 0.15 0.11 0.13 0.09 0.17 0.16 0.12 0.16 -0.10 0.15 0.28 -0.00 -0.13 0.09 0.05 0.04 -0.01 0.07 -0.09 0.02 -0.02 0.14 -0.10 -0.14 -0.20 -0.09 -0.15 -0.05 -0.05 -0.07 -0.09 -0.04 0.06 -0.18 0.09 0.08 0.00 0.09 -0.03 0.01 0.01 0.12 0.07 0.10 0.17 -0.03 -0.10 0.00 -0.11 -0.06 -0.03 0.03 -0.02 -0.33 0.39 0.00 -0.15 0.06 0.03 0.00 0.16 0.05 0.12 -0.15 -0.00 0.05 -0.16 -0.01 0.12 0.06 -0.22 0.01 -0.15 0.17 -0.01 0.15 0.12 0.03 -0.01 -0.03 0.21 -0.20 -0.05 0.29 -0.32 -0.04 -0.08 -0.10 0.07 -0.04 -0.02 -0.04 -0.08 -0.01 0.03 0.01 -0.06 0.04 -0.01 -0.02 0.05 -0.01 0.04 -0.01 0.04 0.10 -0.03 0.04 -0.00 0.02 -0.06 0.10 -0.10 -0.00 0.00 0.00 0.02 -0.01 0.01 0.26 -0.04 -0.29 0.06 -0.17 0.19 0.11 -0.09 -0.02 0.11 -0.07 -0.03 0.12 -0.36 0.37 0.39 -0.10 -0.28 0.02 -0.19 -0.18 -0.00 0.00 0.01 0.04 -0.06 0.01 -0.08 0.09 0.00 0.19 0.17 0.01 -0.04 -0.05 0.00 0.12 -0.02 0.08 -0.00 0.05 0.00 -0.00 -0.05 -0.05 0.02 -0.00 0.10 0.07 0.13 0.23 0.05 0.10 0.13 -0.13 -0.03 -0.00 -0.04 -0.09 -0.18 0.06 -0.05 -0.10 0.07 -0.11 0.14 0.07 0.33 0.08 0.03 -0.01 0.03 -0.07 -0.10 -0.17 0.04 0.35 -0.05 -0.14 0.02 0.03 0.03 -0.02 0.08 0.04 0.04 -0.13 0.26 -0.18 -0.16 -0.23 0.37 -0.13 0.00 -0.20 0.07 -0.13 -0.08 -0.07 0.10 -0.05 -0.09 0.06 -0.08 0.02 0.06 -0.02 -0.02 -0.00 -0.00 -0.04 -0.04 0.08 -0.04 -0.05 0.01 0.07 -0.03 0.13 -0.09 0.03 0.03 -0.05 -0.02 -0.02 0.05 -0.32 0.07 0.30 0.00 0.01 0.01 -0.03 0.02 -0.13 0.14 0.05 -0.10 -0.03 -0.25 0.27 -0.43 0.00 0.48 0.03 0.11 0.11 -0.03 -0.03 0.07 0.03 -0.15 0.08 -0.11 0.05 0.07 -0.13 -0.11 -0.06 0.01 -0.02 0.03 0.02 0.01 -0.01 -0.00 0.01 0.01 0.00 -0.08 -0.01 0.02 0.02 0.02 -0.02 0.06 0.04 -0.02 0.02 0.01 0.00 -0.00 -0.02 -0.02 -0.02 -0.02 0.01 -0.00 -0.01 0.02 -0.03 -0.01 -0.02 -0.03 0.12 0.01 0.03 0.00 -0.01 -0.02 -0.03 -0.04 -0.12 0.08 0.01 0.04 0.06 -0.01 -0.04 0.02 0.01 0.01 -0.02 -0.43 0.54 0.02 0.44 -0.49 -0.06 -0.00 -0.12 0.02 -0.00 -0.00 -0.00 -0.12 0.06 -0.10 -0.00 0.00 0.04 0.06 0.01 0.00 -0.09 -0.07 -0.04 0.06 -0.07 0.02 0.02 0.01 0.10 -0.05 0.02 -0.02 0.10 0.04 -0.09 0.04 -0.02 0.06 0.02 0.21 -0.25 0.22 0.20 -0.26 -0.07 -0.10 0.01 0.28 0.07 -0.17 0.06 0.46 -0.15 0.21 0.06 0.00 -0.04 0.17 0.01 -0.01 -0.02 0.08 -0.30 -0.00 0.19 0.06 -0.11 -0.12 0.03 -0.14 0.10 -0.05 -0.02 0.00 -0.06 0.00 -0.12 0.05 -0.05 -0.04 -0.03 0.09 0.11 -0.01 0.03 0.01 0.00 0.03 0.13 0.07 -0.10 -0.03 0.00 0.04 -0.09 -0.06 0.03 0.09 0.08 -0.10 -0.03 -0.32 0.06 0.12 -0.14 0.29 -0.03 0.03 -0.02 0.03 -0.00 -0.19 0.11 -0.08 0.13 -0.39 -0.11 0.01 0.15 0.11 -0.21 -0.09 0.01 -0.00 -0.03 -0.09 0.26 -0.06 -0.04 0.05 0.07 0.06 0.47 -0.12 -0.01 -0.02 0.01 -0.04 -0.04 -0.08 -0.05 -0.03 -0.02 0.10 0.22 0.00 -0.05 -0.02 -0.04 -0.00 0.12 0.05 0.01 0.09 -0.07 -0.01 -0.19 0.10 0.10 -0.03 0.02 0.05 -0.09 -0.00 -0.02 -0.03 -0.10 0.06 -0.30 0.39 0.05 -0.13 -0.12 0.12 -0.13 0.04 0.00 -0.36 0.22 -0.21 -0.11 -0.07 -0.01 0.42 0.09 -0.01 -0.03 0.02 -0.10 0.14 0.01 -0.08 0.05 0.09 -0.06 -0.03 0.10 -0.07 0.03 -0.03 0.02 0.04 0.01 0.12 -0.11 0.14 -0.09 -0.07 -0.07 -0.05 0.05 -0.03 0.01 0.02 0.02 0.04 0.01 -0.08 0.02 -0.09 0.08 -0.10 0.14 -0.07 0.05 -0.04 0.02 0.06 0.32 -0.05 -0.01 -0.11 0.13 -0.06 0.05 -0.07 -0.21 0.39 -0.07 0.02 -0.08 -0.05 0.19 -0.03 0.26 -0.16 -0.01 -0.15 0.06 -0.04 0.02 -0.26 0.13 0.10 -0.27 0.34 -0.09 -0.16 0.02 -0.17 -0.00 0.02 -0.02 -0.01 -0.02 0.04 -0.03 -0.02 0.01 0.04 0.01 -0.03 0.07 0.08 -0.03 -0.01 -0.03 0.01 -0.03 -0.02 0.03 -0.01 0.04 -0.03 0.05 -0.01 0.02 -0.08 0.03 -0.01 0.11 -0.13 -0.05 -0.08 0.07 -0.05 0.05 0.10 -0.05 0.10 -0.02 -0.00 -0.04 0.15 -0.10 0.03 -0.06 -0.11 -0.04 0.17 0.03 0.04 -0.14 -0.02 -0.20 0.58 -0.11 -0.39 0.35 0.33 -0.05 -0.14 0.02 0.00 -0.00 0.01 -0.02 -0.00 0.04 0.02 -0.08 0.07 0.00 0.01 -0.06 0.07 0.11 -0.06 -0.02 -0.00 0.05 -0.02 -0.02 0.01 -0.01 -0.00 -0.00 0.05 0.04 0.00 0.01 -0.09 -0.02 0.13 0.00 -0.09 -0.10 0.04 0.05 0.06 0.13 -0.14 0.09 0.14 -0.03 -0.09 0.17 -0.20 0.11 -0.09 -0.01 -0.14 0.20 -0.09 -0.13 0.04 -0.01 0.46 -0.15 -0.19 0.24 -0.42 0.34 -0.13 -0.07 -0.07 -0.01 0.00 0.01 0.07 -0.03 0.01 0.01 -0.05 -0.00 -0.11 0.03 0.06 0.00 0.09 -0.07 0.00 -0.02 -0.01 -0.04 0.05 0.05 0.01 -0.06 0.02 0.05 -0.05 -0.07 -0.01 0.02 0.02 -0.38 0.01 0.43 0.13 -0.06 -0.02 -0.11 0.22 -0.17 0.20 -0.12 -0.12 -0.02 0.13 0.02 0.20 -0.16 -0.33 -0.11 -0.17 -0.28 0.01 -0.00 0.03 -0.11 0.01 0.08 0.04 -0.04 -0.05 0.19 0.24 0.07 -0.01 0.01 -0.00 -0.13 0.00 -0.08 0.02 -0.03 -0.01 0.06 0.03 0.11 0.27 0.01 -0.04 -0.06 -0.02 0.02 -0.13 0.04 0.04 0.03 -0.04 0.06 -0.15 0.01 -0.19 0.00 0.00 0.02 -0.02 -0.12 -0.17 -0.20 -0.05 0.10 0.48 -0.23 -0.02 -0.24 -0.00 -0.15 -0.24 0.02 -0.08 0.07 0.03 0.05 0.22 -0.15 0.18 0.01 -0.00 0.05 -0.02 -0.19 0.11 -0.08 0.10 -0.08 0.20 0.00 0.19 0.05 0.02 -0.00 0.04 0.04 -0.08 -0.04 0.07 0.05 -0.02 -0.04 -0.01 0.05 -0.14 0.02 -0.02 0.02 0.05 -0.02 0.02 -0.03 -0.00 -0.01 -0.01 0.04 0.06 0.03 -0.02 0.01 -0.01 -0.35 0.19 0.27 -0.07 0.13 -0.03 0.19 -0.29 0.05 0.08 0.19 -0.01 -0.08 -0.26 0.07 0.49 0.09 -0.24 -0.08 0.02 -0.07 -0.03 -0.03 -0.04 0.19 0.07 -0.15 -0.08 0.02 0.23 0.03 -0.05 0.02 -0.01 0.00 0.00 0.01 -0.04 -0.09 -0.07 -0.04 0.07 0.10 0.03 -0.00 -0.05 0.12 0.10 0.02 -0.08 -0.04 0.05 0.01 -0.05 -0.01 0.05 0.04 -0.09 -0.00 -0.05 0.03 -0.06 -0.01 -0.28 -0.11 0.18 -0.14 0.18 -0.21 -0.15 0.25 0.30 -0.26 -0.03 0.02 0.27 -0.08 0.29 0.25 -0.11 -0.26 0.09 0.16 0.18 -0.02 0.01 -0.01 0.02 0.03 -0.03 0.02 -0.05 0.03 0.01 -0.21 0.13 0.02 -0.01 -0.01 -0.05 0.02 0.01 0.07 -0.01 -0.05 -0.06 0.00 0.05 -0.00 0.01 0.06 0.01 -0.08 0.01 -0.01 0.09 -0.02 0.01 -0.05 0.02 0.04 0.02 -0.06 -0.01 0.00 -0.00 0.12 -0.02 -0.15 0.04 0.28 -0.29 -0.03 0.05 0.23 0.21 0.05 -0.14 0.13 -0.24 0.38 -0.21 0.10 0.32 -0.01 -0.16 -0.12 -0.05 -0.04 -0.04 0.15 0.17 -0.18 -0.03 -0.08 0.29 0.09 0.18 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.04 -0.01 -0.01 0.02 0.00 0.02 -0.05 0.04 0.01 -0.10 -0.00 -0.07 0.12 -0.03 0.05 -0.05 -0.00 0.02 -0.03 -0.01 -0.04 0.05 -0.00 0.00 0.00 0.09 0.05 -0.04 -0.06 0.53 -0.36 0.02 0.02 -0.30 -0.06 -0.14 0.09 -0.09 -0.41 0.18 0.02 -0.07 -0.09 -0.06 0.11 -0.02 0.05 0.04 0.04 -0.16 -0.15 0.17 0.04 0.05 -0.26 -0.12 -0.02 -0.09 -0.00 -0.00 0.00 0.01 -0.06 0.04 -0.06 0.02 -0.06 0.06 -0.08 0.09 -0.06 0.01 -0.09 0.01 0.01 0.05 0.02 -0.01 -0.04 0.00 -0.02 0.01 0.00 0.15 0.00 0.02 -0.01 0.01 0.02 -0.28 0.05 0.08 0.09 -0.05 -0.15 0.11 -0.32 0.10 0.46 -0.09 -0.08 -0.13 -0.10 -0.14 -0.07 -0.18 0.29 -0.28 0.31 -0.01 -0.00 -0.00 0.03 0.00 -0.02 -0.02 0.00 0.06 0.24 -0.12 0.21 -0.01 0.00 -0.00 0.00 0.00 -0.01 -0.02 -0.01 0.04 0.02 0.01 -0.02 0.01 0.02 -0.00 0.03 0.01 -0.01 -0.04 0.03 0.05 0.03 -0.06 -0.07 -0.07 -0.01 0.02 0.04 0.02 0.03 0.01 0.05 -0.02 0.69 -0.05 -0.16 -0.08 0.13 0.32 0.03 -0.04 -0.01 -0.34 -0.21 -0.20 0.03 -0.05 -0.07 0.14 -0.04 0.19 -0.01 -0.01 -0.01 0.07 0.03 -0.06 -0.03 0.00 0.09 -0.19 0.06 -0.16 -0.01 0.00 0.01 0.02 0.01 0.01 0.00 -0.02 0.00 -0.03 0.02 -0.02 -0.01 0.02 -0.02 -0.00 -0.01 0.01 0.00 -0.01 -0.00 -0.01 0.02 0.00 -0.01 -0.06 0.01 0.02 0.02 0.02 0.03 0.62 -0.06 -0.12 0.03 0.01 0.15 -0.16 0.18 0.01 0.22 -0.05 0.05 0.04 0.03 -0.37 -0.33 -0.31 0.15 -0.14 0.15 -0.01 -0.01 -0.01 0.02 0.06 -0.04 0.02 -0.04 0.05 0.11 -0.08 0.12 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.05 -0.01 -0.04 -0.01 0.01 0.01 0.01 0.01 0.01 0.03 0.01 0.00 0.00 -0.02 -0.02 -0.02 0.05 0.02 0.02 -0.02 0.00 -0.00 -0.00 -0.01 -0.03 -0.00 0.02 0.25 0.00 -0.06 -0.01 0.04 0.13 -0.34 0.12 0.12 -0.24 -0.23 -0.22 -0.08 0.00 0.06 -0.27 0.18 -0.32 -0.00 -0.01 0.01 -0.02 -0.01 0.02 -0.01 -0.01 0.02 0.39 -0.25 0.40 -0.02 -0.01 -0.01 -0.01 -0.01 -0.02 0.02 -0.00 0.04 -0.03 0.07 -0.03 -0.00 0.01 -0.01 0.02 0.00 -0.00 0.02 -0.02 -0.02 -0.04 0.07 0.09 0.00 -0.13 0.01 -0.07 -0.03 -0.03 -0.03 -0.26 0.02 -0.04 0.00 0.01 0.01 -0.00 0.19 0.42 0.57 -0.29 -0.19 -0.19 -0.19 0.17 0.11 0.14 0.14 -0.08 0.13 0.03 0.03 -0.00 -0.03 0.01 0.02 0.05 0.01 -0.19 -0.06 0.08 -0.05 0.01 -0.01 -0.01 -0.02 -0.00 -0.02 0.03 -0.00 0.03 -0.02 0.06 -0.01 0.00 -0.02 -0.00 -0.03 0.00 0.01 -0.02 0.01 0.03 0.04 -0.07 -0.14 0.01 -0.09 0.04 0.02 0.03 0.03 -0.03 -0.24 0.01 0.07 0.02 -0.03 -0.05 0.03 -0.19 -0.45 0.62 0.09 0.26 0.25 0.27 0.10 0.05 0.08 0.04 0.01 0.05 0.00 -0.00 -0.02 0.05 0.06 -0.05 0.01 -0.00 -0.01 0.07 0.01 0.08 -0.01 0.01 0.02 -0.05 0.03 -0.02 -0.01 -0.03 -0.00 -0.00 0.01 -0.00 0.11 -0.13 0.03 -0.01 0.04 0.00 0.03 0.00 0.00 -0.01 0.02 0.02 -0.00 -0.02 -0.01 0.00 0.02 0.02 -0.00 0.22 -0.09 -0.13 -0.02 0.09 -0.60 0.68 -0.15 0.03 -0.00 -0.02 -0.02 -0.07 -0.02 -0.02 -0.08 -0.08 0.04 -0.04 0.02 -0.00 -0.00 -0.02 0.07 0.02 -0.05 -0.02 0.02 -0.01 0.01 -0.02 0.03 0.00 -0.00 -0.00 0.00 0.02 0.01 0.02 0.01 -0.02 0.04 -0.03 0.02 0.03 -0.02 -0.05 -0.03 0.02 0.02 -0.00 0.02 0.03 0.03 -0.08 -0.08 -0.12 0.05 0.09 -0.06 -0.07 -0.06 -0.01 -0.05 0.02 -0.07 0.01 0.04 -0.05 0.10 0.44 0.48 0.12 -0.17 0.17 0.17 0.17 -0.12 -0.07 -0.08 -0.27 0.25 -0.26 0.03 0.03 0.02 -0.03 -0.09 0.07 -0.01 0.08 -0.16 0.16 -0.16 0.17 0.02 0.02 0.01 0.01 0.01 0.01 -0.02 0.02 0.00 0.01 -0.03 0.05 0.04 -0.01 -0.07 -0.01 0.03 0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.13 0.02 -0.04 -0.07 -0.03 -0.09 0.01 -0.05 0.01 -0.08 0.02 0.05 -0.07 0.14 0.62 -0.41 0.14 0.16 0.03 0.00 0.02 -0.05 -0.06 -0.10 0.05 -0.08 0.06 0.00 -0.00 0.06 -0.21 -0.18 0.20 0.00 -0.03 0.11 -0.18 0.23 -0.24 -0.03 -0.00 0.00 -0.02 0.07 -0.04 -0.00 -0.01 0.01 0.05 -0.05 0.07 0.04 0.04 0.21 0.03 -0.03 -0.04 -0.04 0.01 0.01 0.01 -0.02 -0.02 0.06 0.03 0.00 -0.13 -0.10 -0.06 -0.02 0.13 -0.04 0.23 -0.06 -0.08 0.10 -0.05 -0.47 -0.04 0.30 -0.01 -0.11 -0.06 -0.03 -0.30 -0.26 -0.25 -0.12 0.09 -0.11 0.04 0.03 -0.01 0.03 0.03 -0.02 0.04 0.05 -0.33 -0.17 0.18 -0.21 -0.01 0.00 0.00 -0.01 -0.03 -0.00 0.00 -0.04 0.01 -0.11 0.05 -0.12 0.03 0.03 0.07 0.01 -0.00 -0.01 -0.02 0.01 0.01 0.01 -0.04 -0.05 0.07 0.09 0.05 -0.09 -0.07 -0.09 0.00 0.20 -0.03 0.07 -0.01 -0.01 0.01 0.06 -0.02 0.06 -0.23 0.11 0.01 0.04 0.05 0.21 0.15 0.21 0.34 -0.23 0.44 0.03 0.02 0.02 -0.12 -0.11 0.11 0.02 0.02 -0.06 0.38 -0.19 0.31 -0.00 0.01 0.01 0.02 -0.11 0.04 -0.08 -0.00 -0.09 0.05 -0.00 0.06 -0.02 0.04 0.00 0.07 -0.03 -0.05 0.02 0.07 0.08 0.03 -0.04 -0.06 -0.01 -0.01 0.01 -0.00 -0.01 0.01 0.04 0.52 -0.04 -0.44 0.01 0.07 -0.04 0.05 0.01 -0.10 0.22 -0.00 -0.25 -0.14 -0.14 0.29 0.32 0.24 -0.08 0.14 -0.04 0.00 0.00 0.00 0.03 0.04 -0.03 0.01 0.00 -0.07 -0.01 0.11 -0.05 -0.02 -0.00 0.00 0.02 -0.08 0.03 -0.07 -0.01 -0.07 0.04 0.01 0.04 0.04 0.02 -0.01 -0.08 0.05 0.06 -0.04 -0.09 -0.10 -0.02 0.04 0.05 0.00 -0.01 -0.02 -0.03 -0.02 0.01 0.04 0.44 -0.03 0.58 -0.01 -0.08 0.02 0.05 0.01 0.02 0.08 -0.05 0.33 0.21 0.20 0.23 0.24 0.18 -0.02 0.03 -0.06 0.00 0.00 0.01 0.08 0.07 -0.04 0.00 0.01 -0.16 -0.07 0.04 -0.04 0.02 0.01 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.03 0.04 0.03 0.00 0.00 0.05 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.02 0.02 0.02 0.02 -0.07 0.01 0.08 -0.01 0.05 -0.01 -0.01 0.00 0.00 -0.15 0.09 0.11 -0.05 0.01 0.01 0.01 0.03 0.04 0.03 0.07 -0.25 -0.31 0.02 0.02 -0.04 -0.38 -0.34 0.23 0.02 -0.02 0.54 -0.29 -0.27 0.06 0.01 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.06 -0.01 0.00 -0.00 0.02 -0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.00 0.01 0.02 -0.03 -0.03 0.00 0.02 0.02 -0.03 -0.00 0.04 -0.01 0.07 -0.01 -0.01 -0.01 0.01 -0.11 0.07 0.06 -0.06 0.02 0.01 0.01 -0.01 -0.01 -0.01 -0.18 0.45 0.37 0.01 0.01 -0.03 -0.23 -0.21 0.13 0.01 -0.02 0.36 0.39 0.41 -0.12 0.00 -0.00 -0.00 -0.02 -0.03 -0.01 0.03 0.04 0.02 -0.00 -0.01 -0.00 -0.06 -0.02 -0.00 0.50 0.10 0.05 -0.46 -0.16 -0.13 0.01 0.00 0.00 -0.02 -0.00 -0.00 0.03 0.01 0.00 -0.02 -0.04 -0.03 -0.28 0.21 0.28 -0.22 0.16 0.13 0.03 -0.03 -0.02 -0.01 0.25 0.32 -0.06 -0.02 -0.04 -0.02 0.00 -0.03 -0.01 -0.01 0.00 0.02 0.03 -0.01 -0.00 -0.01 0.00 -0.03 0.00 -0.02 0.04 0.02 0.02 0.16 0.46 0.09 -0.25 -0.42 -0.19 0.04 0.04 0.03 -0.03 -0.05 -0.01 0.05 0.00 0.00 -0.04 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.02 0.00 0.19 -0.25 0.23 -0.06 0.03 0.02 0.09 -0.18 0.12 -0.02 0.07 -0.02 -0.01 0.01 0.02 0.28 -0.02 0.32 0.08 0.07 0.18 -0.00 -0.00 0.00 0.02 0.01 -0.01 -0.01 -0.00 0.00 0.16 0.06 0.08 0.02 0.01 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.08 0.02 0.00 -0.00 0.01 0.01 0.01 -0.23 -0.07 -0.05 0.07 0.05 -0.04 -0.19 -0.20 0.43 -0.01 -0.02 -0.00 -0.03 0.00 0.01 0.00 0.00 0.22 -0.22 -0.11 0.11 -0.06 -0.04 -0.04 -0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.16 0.16 -0.34 -0.31 -0.25 -0.10 0.21 0.15 0.32 -0.01 -0.00 -0.01 0.16 0.05 0.03 0.01 0.03 -0.00 -0.01 -0.02 -0.00 -0.00 0.02 -0.01 0.01 -0.00 -0.04 -0.01 -0.00 -0.01 -0.05 -0.02 -0.02 0.64 0.20 0.11 -0.02 0.01 -0.02 -0.13 -0.11 0.25 0.00 -0.03 0.01 -0.00 -0.00 -0.02 0.01 -0.01 0.12 0.10 -0.10 -0.02 0.15 0.12 0.12 0.02 0.00 0.02 0.05 -0.03 0.00 0.09 0.09 -0.20 -0.17 -0.14 -0.07 0.12 0.09 0.16 0.01 -0.06 0.05 -0.41 -0.13 -0.07 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.06 -0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.03 -0.02 -0.07 -0.00 0.00 0.00 0.01 -0.03 0.01 0.41 0.27 -0.19 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.34 0.44 0.63 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.07 -0.02 0.06 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.02 0.01 0.05 -0.00 0.00 0.00 0.01 -0.02 0.01 0.65 0.46 -0.28 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.19 -0.28 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.06 -0.05 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.03 -0.01 -0.04 -0.01 -0.03 -0.04 0.75 0.65 -0.02 0.03 0.01 0.07 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.02 -0.08 0.00 0.00 -0.00 0.01 0.00 0.01 0.00 0.01 0.01 -0.06 -0.05 0.00 0.37 0.17 0.90 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.01 0.01 0.00 -0.04 0.05 0.07 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 0.00 0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 0.03 -0.06 0.26 0.18 0.64 -0.53 -0.45 -0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.00 -0.03 0.02 -0.06 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.32 0.03 0.34 -0.01 -0.02 -0.02 0.02 0.02 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.26 0.73 -0.41 0.02 0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.05 -0.06 -0.03 0.01 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.00 -0.03 0.20 0.55 0.66 0.04 0.03 -0.00 -0.00 -0.00 -0.00 0.34 -0.16 -0.25 -0.02 0.05 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.05 -0.01 -0.06 -0.01 0.04 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.60 0.06 0.64 0.01 0.02 0.03 0.03 0.03 -0.00 -0.00 -0.00 -0.01 0.05 -0.02 -0.04 0.14 -0.39 0.22 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.03 0.03 -0.06 0.03 0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.00 -0.03 -0.10 -0.28 -0.34 -0.02 -0.02 0.00 0.00 0.00 0.01 0.67 -0.32 -0.49 -0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.07 -0.05 -0.05 0.25 0.16 0.63 0.54 0.46 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 6 1 1 1 8 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 6 1 1 1 8 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 15.99491 146.07317 1165.94125 1554.50418 1590.57973 0.99986 0.01465 -0.00772 -0.01374 0.9941 0.10755 0.00925 -0.10743 0.99417 asymmetric 1 0.07429 0.05572 0.05445 1.54788 1.16098 1.13464 455696.9 95.08 195.34 291.62 315.38 467.43 487.37 590.91 636.13 691.41 735.49 842.12 881.48 956.38 1016.17 1045.83 1072.43 1161.39 1200.06 1224.04 1307.17 1337.55 1341.17 1413.61 1423.71 1443.80 1455.08 1470.06 1488.41 1542.23 1638.02 1665.75 1720.94 1801.34 1814.72 1840.47 1867.41 1879.45 1904.92 1972.47 2004.71 2021.55 2071.28 2082.13 2416.15 2479.27 2501.28 2538.15 4376.56 4430.36 4461.08 4472.10 4525.16 4559.89 4579.03 4596.29 4613.03 4653.10 0.173566 0.182277 0.183221 0.139916 -461.741172 -461.732461 -461.731517 -461.774822 114.380 35.376 91.143 0.000 0.000 0.000 0.889 2.981 40.848 0.889 2.981 29.446 112.603 29.415 20.850 1 0.597 1.970 4.267 2 0.614 1.918 2.863 3 0.639 1.836 2.109 4 0.647 1.812 1.966 5 0.709 1.626 1.285 6 0.719 1.598 1.218 7 0.775 1.447 0.924 8 0.802 1.378 0.820 9 0.837 1.293 0.709 10 0.866 1.225 0.631 11 0.942 1.063 0.476 12 0.972 1.005 0.428 0.439817e-64 -64.356728 -148.186842 0.300551e+16 15.477918 35.639223 0.104281e-77 -77.981795 -179.559718 1 0.312241e+01 0.494490 1.138605 2 0.149933e+01 0.175896 0.405017 3 0.982736e+00 -0.007563 -0.017415 4 0.902675e+00 -0.044469 -0.102393 5 0.576923e+00 -0.238882 -0.550046 6 0.548602e+00 -0.260743 -0.600383 7 0.430556e+00 -0.365971 -0.842678 8 0.390331e+00 -0.408567 -0.940760 9 0.347862e+00 -0.458594 -1.055951 10 0.318301e+00 -0.497162 -1.144758 11 0.258962e+00 -0.586764 -1.351073 12 0.240544e+00 -0.618805 -1.424851 0.712608e+02 1.852851 4.266346 1 0.366219e+01 0.563741 1.298061 2 0.208050e+01 0.318168 0.732609 3 0.160262e+01 0.204830 0.471640 4 0.153190e+01 0.185231 0.426510 5 0.126344e+01 0.101555 0.233838 6 0.124227e+01 0.094216 0.216940 7 0.115983e+01 0.064395 0.148275 8 0.113432e+01 0.054735 0.126031 9 0.110910e+01 0.044972 0.103552 10 0.109272e+01 0.038508 0.088669 11 0.106308e+01 0.026567 0.061172 12 0.105485e+01 0.023192 0.053401 0.100000e+01 0.000000 0.000000 0.693920e+08 7.841310 18.055282 0.607796e+06 5.783758 13.317594 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0759 -0.6317 -1.2812 4.3190 -75.3694 -59.3399 -60.2136 0.4768 0.6122 3.0507 -10.3951 5.6344 4.7607 0.4768 0.6122 3.0507 -31.4403 10.8156 4.0695 -2.7412 -12.3741 -11.6464 0.5533 -4.4610 -7.7581 2.6989 -888.2326 -529.6900 -503.2993 1.2984 0.2510 6.6972 11.4839 10.7152 16.2175 -208.1573 -204.6060 -165.3595 -3.4230 -0.4092 0.8920 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -461.9147376 3.998E-9 7.783E-6 0.1735658 0.1822767 -461.7324609 -461.7315167 -461.7748219 -1.1442282,0.675783,0.4684451,1.576326,6.1070406,-3.0994673 C01 [X(C10H10O1)] -0.8357046 0.2056171 1.4651523 0.0926834 0.2977737 0.0334156 0.378926 -0.1740196 -0.1687737 -0.0489616 0.0572423 -0.0722783 -0.1786364 0.1332681 0.016847 0.0902698 -0.1553644 -0.0566432 0.0469808 -0.0335236 0.2420891 0.1574218 0.0284195 -0.0070852 0.0995506 0.1266352 0.0723797 -0.0356683 -0.0502496 -0.0674644 -0.1545778 0.0131597 0.0821617 -0.0756007 0.0609281 0.2009074 -0.0153194 0.0866482 0.0685933 0.3798918 -0.2803886 -0.3114891 -0.3154228 -0.0677616 0.0209952 -0.0847567 0.1037314 0.3735515 -0.1960323 -0.0581605 -0.1581456 -0.0433831 -0.1521783 0.1769135 0.1644187 -0.0143188 -0.9157218 0.8845507 -0.5824768 -0.0783241 -0.4911058 0.5883591 0.0156 -0.3845161 0.1255767 1.8907522 -0.2520422 0.1688791 0.0149642 0.1129364 -0.1943504 -0.1379966 -0.0424247 -0.064551 0.0071822 -0.2757641 0.010063 -0.0128286 -0.0236853 0.7138164 0.0358533 -0.0276962 0.0031793 0.0615752 0.062962 -0.1173022 0.0595978 -0.1157223 0.0768741 0.0868181 0.0468317 0.055279 -0.0529019 0.0746777 0.0912716 -0.0663415 0.0883146 0.0748656 0.0596773 -0.0551809 0.0462579 -0.0127111 0.0566907 -0.0001582 -0.0027249 0.0007151 -0.0035149 -0.1367502 -0.003703 -0.0491899 -0.0520422 0.0548735 -0.0129551 0.0419978 0.0000388 -0.0062456 0.0942735 0.023492 0.0631567 -0.0657837 0.0259012 0.1375832 -0.0066439 0.1482374 0.1012965 0.006896 0.0271621 -0.0054665 0.0740262 -0.0095371 -0.160699 -0.0003914 -0.1699031 0.0705045 0.0163499 0.0108649 0.0268495 0.0749176 0.1025643 -0.0209112 0.088939 -0.0208712 -0.0517727 -0.1028672 -0.0114129 -0.0862105 -0.0337783 -0.4018388 -0.0030658 -0.0081179 0.0127992 -0.4517318 -0.0647704 -0.0035747 -0.008393 0.1011858 0.2039953 0.0070763 0.0000951 0.0017226 0.0112135 0.0251727 0.0019289 0.1102483 -0.0585227 0.1924371 -0.0007184 0.0035222 0.0022257 0.0302574 -0.0256095 0.0027629 -0.1025336 -0.0712572 -0.0565333 0.0447634 -0.026487 0.0718543 0.0398652 0.1189679 -0.0604856 0.0317205 0.0161086 -0.7636877 0.3045783 0.3370388 0.2481038 -0.6376763 -0.2373937 0.4492579 -0.2954534 -1.50752 135.5569531|-3.5865762|148.4189151|-1.9684442|8.1079809|166.76693 0.000013491 -0.000002940 0.000002279 -0.000007726 0.000002107 0.000001389 0.000015832 0.000009133 -0.000003419 -0.000024199 0.000006927 -0.000004201 0.000016062 0.000008158 0.000003958 -0.000002315 0.000002046 0.000002455 0.000020917 -0.000014070 -0.000004528 -0.000027196 -0.000002252 0.000007327 0.000014462 0.000006695 -0.000001209 -0.000004516 -0.000001393 -0.000000724 -0.000005884 -0.000002414 0.000006991 0.000002151 -0.000000132 -0.000001217 -0.000000237 -0.000000766 -0.000002580 -0.000002044 -0.000001851 -0.000004001 -0.000003098 0.000002078 -0.000002223 0.000002783 0.000003794 -0.000003248 -0.000004392 -0.000011843 0.000002539 0.000002369 0.000000132 -0.000002102 0.000000331 0.000001311 0.000001286 -0.000006200 -0.000004303 -0.000004568 -0.000000591 -0.000000415 0.000005794 136.1064 AuxInfo=1/0/N:17,2,1,3,5,6,9,4,8,7,21/CRV:1.3,2.3,3.3,5.3,6.3,7.3,10.3,11.1/rA:21C3C3CCC3C3C3CC3HHHHHHHC3HHHO1/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s1;s5;s4;s8;s6;s2;s3;s9;s17;s17;s3;s7;/rC:;;;;;;;;;;;;;;;;;;;;;