Gaussian 16 GINC-EXP-9-01 CROIX Y ES64L-G16RevC.01 5-Jan-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 20 20 39 39 467 (5D, 7F) def2TZVPP 54 54 C1[X(C10H9O)] C1[X(C10H9O)] RPBE1PBE def2TZVPP FOpt # opt=(maxstep=10) freq pbe1pbe/def2tzvpp em=gd3bj scrf=(smd,solvent=thf) 136.1064 -1 1 AuxInfo=1/0/N:18,12,6,1,4,10,7,2,3,11,13/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.1/rA:20C3CCC3HC3C3HHC3C3C3O1HHHHC3HH/rB:s1;;s1s3;s1;s2;s3;s3;s2;s3;s2s10;s6s7;s11;s12;s6;s10;s4;s7;s18;s18;/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_18372834/Gau-174563.inp" -scrdir="/scratch/croix/job_18372834/" mem=30GB nprocshared=16 chk=Y.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 Y Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 2 2 3 3 3 3 4 6 6 7 7 10 10 11 12 18 18 2 4 5 6 9 11 4 7 8 10 17 12 15 12 18 11 16 13 14 19 20 1.5092 1.3352 1.0952 1.4973 1.0976 1.5947 1.5072 1.5255 1.0993 1.5158 1.0946 1.3487 1.0967 1.4849 1.3552 1.3875 1.0943 1.2451 1.0956 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 4 1 1 1 6 6 9 4 4 4 7 7 8 1 1 3 2 2 12 3 3 12 3 3 11 2 2 10 6 6 7 7 7 19 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 6 6 6 7 7 7 10 10 10 11 11 11 12 12 12 18 18 18 4 5 5 6 9 11 9 11 11 7 8 10 8 10 10 3 17 17 12 15 15 12 18 18 11 16 16 10 13 13 7 14 14 19 20 20 117.8216 119.4594 122.6641 109.8467 111.7251 110.1094 110.4061 107.8434 106.7948 111.466 111.1994 111.2675 105.9601 104.9565 111.7083 117.2473 122.5023 120.2501 123.4806 118.1171 118.3799 118.1394 122.066 119.7223 119.5352 118.7192 120.3284 111.7936 116.5779 131.571 126.0902 120.1082 113.8016 120.0 120.0 120.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 2 2 5 5 1 1 9 9 11 11 1 1 6 6 9 9 7 7 8 8 10 10 4 4 8 8 10 10 4 4 7 7 8 8 2 2 15 15 3 3 18 18 3 3 12 12 3 3 16 16 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 2 2 2 2 2 2 4 4 4 4 6 6 6 6 6 6 11 11 11 11 11 11 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 18 18 18 18 11 11 11 11 6 9 11 6 9 11 3 17 3 17 12 15 12 15 12 15 10 13 10 13 10 13 1 17 1 17 1 17 12 18 12 18 12 18 11 16 11 16 11 16 7 14 7 14 6 14 6 14 19 20 19 20 2 13 2 13 -70.9776 166.1443 47.647 106.3982 -16.4798 -134.9771 -4.4943 175.7143 178.2198 -1.5716 60.9882 -120.7632 -175.3593 2.8893 -59.024 119.2246 -44.3108 138.1255 75.5355 -102.0282 -165.7943 16.642 76.5271 -103.6766 -165.476 14.3204 -40.2579 139.5384 -55.6955 127.4071 -176.8003 6.3023 64.8665 -112.0309 41.6638 -151.872 -79.0293 87.4349 166.597 -26.9388 -1.4815 178.4216 -179.7258 0.1772 -2.6043 177.4874 174.3682 -5.5401 104.764 -75.236 -72.0856 107.9144 0.7874 177.8747 -165.4555 11.6317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 531 A 467 A 714 531 577.2175988413 20 1.00e+00 60 F Berny optimization. local minimum Step number 17 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00377 0.00675 0.01237 0.01266 0.01436 0.01691 0.01802 0.01847 0.02078 0.02407 0.02710 0.03074 0.03509 0.05431 0.05703 0.05851 0.06101 0.07310 0.09610 0.10187 0.13856 0.14972 0.15849 0.15900 0.15989 0.16028 0.16053 0.16154 0.18381 0.19136 0.22148 0.22601 0.24081 0.25224 0.27756 0.28143 0.29686 0.31192 0.31732 0.33703 0.33916 0.34028 0.34066 0.34249 0.34273 0.34333 0.34881 0.37163 0.37241 0.42288 0.50943 0.55484 0.63384 0.83708 -8.28936248e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.84430 2.50659 2.05200 2.84016 2.05821 2.97568 2.85658 2.87289 2.06458 2.85797 2.05149 2.53350 2.05312 2.76401 2.53397 2.59657 2.05159 2.37610 2.05485 2.05232 2.05022 2.04811 2.08905 2.14527 1.91084 1.94787 1.93381 1.92174 1.87480 1.87316 1.88743 1.91555 1.92515 1.87627 1.93179 1.92662 2.04142 2.14478 2.09678 2.17239 2.04843 2.06212 2.05878 2.12624 2.09770 2.07999 2.07267 2.11626 1.95416 2.03959 2.28872 2.19118 2.07027 2.02165 2.11804 2.11841 2.04664 -1.24676 2.90428 0.81791 1.85447 -0.27767 -2.36404 -0.04412 3.07540 3.13924 -0.02443 1.00052 -2.16570 -3.13496 -0.01799 -1.10053 2.01644 -0.76517 2.41255 1.32127 -1.78420 -2.89583 0.28189 1.37190 -1.74826 -2.86932 0.29370 -0.74285 2.42017 -1.08976 2.08419 3.12626 0.01702 1.02087 -2.08837 0.76933 -2.55062 -1.31878 1.64445 2.88924 -0.43071 0.00393 3.13146 -3.11287 0.01466 0.03940 -3.08848 -3.13400 0.02131 3.10301 -0.02288 -0.00552 -3.13141 -0.01710 3.08170 -2.97573 0.12307 0.00003 0.00000 -0.00000 0.00002 -0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00003 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 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 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00004 0.00000 0.00010 0.00003 0.00002 -0.00001 -0.00004 -0.00000 0.00002 0.00000 -0.00005 -0.00009 -0.00003 0.00000 -0.00003 -0.00001 -0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00007 -0.00001 -0.00003 0.00002 -0.00002 -0.00003 -0.00006 0.00003 0.00012 -0.00005 -0.00007 0.00002 -0.00004 0.00003 0.00000 0.00005 -0.00002 -0.00003 -0.00004 -0.00005 0.00009 0.00009 0.00007 0.00005 -0.00010 0.00003 0.00007 -0.00002 -0.00002 0.00004 0.00003 -0.00003 0.00000 0.00001 -0.00005 0.00002 0.00011 0.00005 0.00011 0.00014 0.00008 0.00004 -0.00002 -0.00015 -0.00004 -0.00010 0.00001 -0.00014 -0.00003 -0.00045 -0.00044 -0.00039 -0.00039 -0.00040 -0.00039 0.00000 0.00006 -0.00007 -0.00001 0.00006 0.00011 -0.00039 -0.00038 -0.00037 -0.00036 -0.00032 -0.00032 -0.00053 0.00067 -0.00048 0.00071 -0.00039 0.00080 -0.00010 0.00017 -0.00020 0.00006 0.00041 0.00015 0.00040 0.00014 0.00007 -0.00005 0.00008 -0.00003 0.00069 0.00068 -0.00054 -0.00055 0.00009 -0.00000 -0.00001 0.00013 -0.00002 -0.00004 0.00005 -0.00008 0.00001 0.00004 0.00000 -0.00003 0.00000 0.00005 0.00006 0.00004 -0.00002 0.00006 -0.00001 0.00000 0.00000 -0.00006 -0.00001 0.00007 -0.00002 -0.00009 0.00005 -0.00008 0.00005 0.00009 -0.00015 -0.00006 -0.00003 0.00004 0.00024 -0.00004 -0.00000 -0.00002 0.00003 0.00004 -0.00006 0.00002 0.00000 0.00007 -0.00007 0.00005 -0.00010 0.00003 -0.00010 0.00008 0.00003 -0.00006 0.00006 0.00000 -0.00005 0.00004 0.00001 0.00014 0.00031 0.00022 0.00002 0.00020 0.00010 -0.00021 -0.00005 -0.00009 0.00006 -0.00011 -0.00012 -0.00028 -0.00030 -0.00019 -0.00020 0.00002 -0.00026 0.00006 -0.00022 0.00004 -0.00024 0.00029 0.00014 0.00021 0.00007 0.00010 -0.00005 -0.00013 -0.00011 0.00001 0.00003 -0.00011 -0.00009 0.00016 0.00004 0.00020 0.00009 0.00003 -0.00009 0.00016 0.00010 0.00018 0.00012 -0.00004 0.00003 -0.00005 0.00001 0.00004 0.00004 0.00005 0.00005 -0.00020 0.00014 -0.00006 0.00027 0.00008 0.00001 -0.00001 0.00009 -0.00002 0.00006 0.00008 -0.00006 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00000 -0.00005 -0.00003 0.00008 0.00005 -0.00010 0.00002 -0.00006 0.00003 0.00006 -0.00021 -0.00003 0.00009 -0.00001 0.00017 -0.00002 -0.00004 0.00001 0.00003 0.00009 -0.00008 -0.00001 -0.00004 0.00002 0.00002 0.00013 -0.00003 0.00007 -0.00019 0.00011 0.00009 -0.00008 0.00004 0.00005 -0.00002 0.00001 0.00002 0.00015 0.00025 0.00023 0.00013 0.00024 0.00022 -0.00007 0.00002 -0.00005 0.00004 -0.00025 -0.00016 -0.00038 -0.00029 -0.00032 -0.00023 -0.00043 -0.00070 -0.00033 -0.00061 -0.00035 -0.00063 0.00029 0.00020 0.00014 0.00005 0.00016 0.00007 -0.00051 -0.00049 -0.00036 -0.00033 -0.00043 -0.00041 -0.00037 0.00071 -0.00028 0.00080 -0.00036 0.00071 0.00006 0.00027 -0.00002 0.00018 0.00038 0.00018 0.00035 0.00015 0.00011 -0.00001 0.00013 0.00002 0.00049 0.00082 -0.00060 -0.00028 2.84438 2.50660 2.05199 2.84025 2.05819 2.97574 2.85667 2.87283 2.06458 2.85798 2.05149 2.53348 2.05312 2.76401 2.53395 2.59658 2.05157 2.37612 2.05482 2.05233 2.05022 2.04806 2.08902 2.14535 1.91089 1.94777 1.93383 1.92168 1.87483 1.87322 1.88723 1.91552 1.92523 1.87626 1.93196 1.92660 2.04138 2.14479 2.09681 2.17248 2.04835 2.06211 2.05875 2.12626 2.09772 2.08012 2.07264 2.11633 1.95396 2.03970 2.28881 2.19110 2.07031 2.02170 2.11801 2.11842 2.04665 -1.24661 2.90454 0.81814 1.85461 -0.27743 -2.36382 -0.04419 3.07542 3.13918 -0.02439 1.00026 -2.16586 -3.13534 -0.01828 -1.10086 2.01620 -0.76559 2.41185 1.32094 -1.78481 -2.89618 0.28126 1.37219 -1.74806 -2.86918 0.29376 -0.74269 2.42024 -1.09027 2.08371 3.12590 0.01669 1.02044 -2.08877 0.76896 -2.54992 -1.31906 1.64525 2.88888 -0.43000 0.00399 3.13172 -3.11289 0.01484 0.03978 -3.08830 -3.13365 0.02146 3.10311 -0.02289 -0.00539 -3.13139 -0.01661 3.08252 -2.97633 0.12279 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.001439 0.000357 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.082642e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 2 2 3 3 3 3 4 6 6 7 7 10 10 11 12 18 18 2 4 5 6 9 11 4 7 8 10 17 12 15 12 18 11 16 13 14 19 20 1.5051 1.3264 1.0859 1.5029 1.0892 1.5747 1.5116 1.5203 1.0925 1.5124 1.0856 1.3407 1.0865 1.4627 1.3409 1.374 1.0857 1.2574 1.0874 1.086 1.0849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 1 1 1 6 6 9 4 4 4 7 7 8 1 1 3 2 2 12 3 3 12 3 3 11 2 2 10 6 6 7 7 7 19 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 6 6 6 7 7 7 10 10 10 11 11 11 12 12 12 18 18 18 4 5 5 6 9 11 9 11 11 7 8 10 8 10 10 3 17 17 12 15 15 12 18 18 11 16 16 10 13 13 7 14 14 19 20 20 117.3481 119.6938 122.9151 109.4828 111.605 110.7991 110.1077 107.418 107.3241 108.142 109.7532 110.3027 107.5022 110.6833 110.3872 116.9648 122.8867 120.1364 124.4686 117.3664 118.1505 117.9597 121.8249 120.1894 119.1745 118.7555 121.2526 111.9649 116.8601 131.1339 125.5455 118.6179 115.8321 121.3547 121.376 117.2635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 2 2 5 5 1 1 9 9 11 11 1 1 6 6 9 9 7 7 8 8 10 10 4 4 8 8 10 10 4 4 7 7 8 8 2 2 15 15 3 3 18 18 3 3 12 12 3 3 16 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 2 2 2 2 2 2 4 4 4 4 6 6 6 6 6 6 11 11 11 11 11 11 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 18 18 18 18 11 11 11 6 9 11 6 9 11 3 17 3 17 12 15 12 15 12 15 10 13 10 13 10 13 1 17 1 17 1 17 12 18 12 18 12 18 11 16 11 16 11 16 7 14 7 14 6 14 6 14 19 20 19 20 2 13 2 -71.4339 166.4031 46.8629 106.2535 -15.9094 -135.4496 -2.5281 176.2074 179.865 -1.3996 57.3253 -124.0853 -179.62 -1.0306 -63.0559 115.5335 -43.8408 138.229 75.703 -102.2272 -165.9188 16.1509 78.6042 -100.168 -164.4 16.8279 -42.5622 138.6656 -62.4385 119.4154 179.1214 0.9753 58.4915 -119.6546 44.0793 -146.14 -75.5606 94.2201 165.5414 -24.678 0.2249 179.4193 -178.3543 0.8401 2.2574 -176.9569 -179.565 1.2207 177.7891 -1.311 -0.3164 -179.4165 -0.9797 176.5686 -170.4969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:18,12,6,1,4,10,7,2,3,11,13/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.1/rA:20C3CCC3HC3C3HHC3C3C3O1HHHHC3HH/rB:s1;;s1s3;s1;s2;s3;s3;s2;s3;s2s10;s6s7;s11;s12;s6;s10;s4;s7;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.509180 0.000000 2.428386 2.731622 0.000000 1.335202 2.437482 1.507188 0.000000 1.095233 2.258977 3.458411 2.135604 0.000000 2.460495 1.497337 3.010116 3.044201 3.191453 0.000000 3.131160 3.049931 1.525477 2.506285 4.134633 2.526480 0.000000 3.338461 3.811967 1.099307 2.162958 4.273906 4.073400 2.111346 0.000000 2.169926 1.097578 3.798705 3.349120 2.471199 2.143069 4.121984 4.860060 0.000000 2.822251 2.472027 1.515834 2.495347 3.866726 3.061308 2.412139 2.176913 3.358334 0.000000 2.544691 1.594665 2.509261 2.905151 3.451108 2.499654 3.111020 3.419433 2.181535 1.387473 0.000000 3.051980 2.507798 2.582336 3.053719 3.929591 1.348689 1.484865 3.462082 3.393527 3.013114 3.043799 0.000000 3.567996 2.422791 3.718780 4.101544 4.304473 3.278399 4.233675 4.555017 2.489441 2.401658 1.245098 3.989501 0.000000 4.067622 3.499466 3.537282 4.049906 4.857112 2.121739 2.172154 4.279103 4.263100 3.999491 4.040163 1.095605 4.867361 0.000000 3.277046 2.234430 4.105736 4.044971 3.769784 1.096733 3.495652 5.162664 2.398209 4.070642 3.307237 2.104260 3.799632 2.419639 0.000000 3.907606 3.493396 2.255998 3.459916 4.939238 3.956433 2.982891 2.492122 4.303023 1.094338 2.157793 3.739739 2.772803 4.591164 4.911998 0.000000 2.133426 3.463526 2.265379 1.094587 2.514599 4.020183 3.223698 2.469645 4.285884 3.424315 3.957066 3.919280 5.130026 4.813549 4.969553 4.272998 0.000000 4.424848 4.396759 2.521650 3.614398 5.390606 3.719622 1.355200 2.551741 5.458195 3.416834 4.314296 2.456982 5.362451 2.606888 4.559255 3.646293 4.085344 0.000000 5.222480 4.950066 3.229674 4.497300 6.239227 4.199656 2.105120 3.224111 5.965554 3.748753 4.630969 2.946921 5.517109 2.901835 4.946331 3.715224 5.055306 1.070000 0.000000 4.831365 5.081184 3.034747 3.872590 5.689896 4.433741 2.105120 2.826509 6.151664 4.202393 5.155065 3.186622 6.274188 3.248280 5.254668 4.472155 4.066478 1.070000 1.853294 0.000000 C10H9O(1-) 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 0 136.1064 AuxInfo=1/0/N:18,12,6,1,4,10,7,2,3,11,13/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.1/rA:20C3CCC3HC3C3HHC3C3C3O1HHHHC3HH/rB:s1;;s1s3;s1;s2;s3;s3;s2;s3;s2s10;s6s7;s11;s12;s6;s10;s4;s7;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;; 1.8240957 1.0790544 1.0515184 -19.10741 -10.23042 -10.21627 -10.20421 -10.20166 -10.19673 -10.19384 -10.19366 -10.18891 -10.15860 -10.15230 -0.97751 -0.85312 -0.77712 -0.76451 -0.70482 -0.67836 -0.61625 -0.57577 -0.53755 -0.49340 -0.48564 -0.45452 -0.43745 -0.42993 -0.40320 -0.40067 -0.38780 -0.37667 -0.36196 -0.33040 -0.32628 -0.31881 -0.30451 -0.27807 -0.23218 -0.19614 -0.15385 -0.14891 -0.04371 0.03770 0.07027 0.07894 0.09829 0.10718 0.11100 0.12589 0.13093 0.14810 0.14956 0.15586 0.17001 0.17856 0.18535 0.20563 0.21356 0.22637 0.23140 0.23947 0.24428 0.25578 0.26584 0.27417 0.27858 0.29676 0.30508 0.30934 0.31102 0.32421 0.34272 0.35290 0.36190 0.37077 0.37961 0.39298 0.39860 0.40531 0.41347 0.41936 0.43127 0.43247 0.43986 0.45149 0.45778 0.45941 0.46671 0.47296 0.48338 0.49123 0.49602 0.49745 0.50226 0.50567 0.51253 0.52901 0.54231 0.54616 0.55657 0.57079 0.57435 0.59852 0.60200 0.62355 0.62726 0.64106 0.64595 0.67005 0.67879 0.69349 0.70823 0.71740 0.73140 0.74475 0.75562 0.76705 0.77421 0.79667 0.81088 0.82824 0.83013 0.84898 0.86400 0.88359 0.88969 0.91122 0.92143 0.92835 0.93290 0.95221 0.95705 0.98027 0.98350 0.99860 1.01228 1.02165 1.02692 1.03684 1.05716 1.06486 1.07565 1.08402 1.09395 1.11508 1.11629 1.12184 1.15530 1.15757 1.16639 1.17961 1.18616 1.19459 1.20460 1.22692 1.23211 1.25394 1.26087 1.27161 1.28755 1.30102 1.31604 1.32520 1.33635 1.34699 1.35957 1.37046 1.37242 1.38682 1.39119 1.39828 1.41132 1.41782 1.43823 1.44977 1.46528 1.47264 1.47797 1.49829 1.51449 1.53121 1.53619 1.55752 1.56833 1.56871 1.57631 1.60155 1.60671 1.63305 1.63734 1.65169 1.66462 1.68248 1.69343 1.70134 1.71215 1.72145 1.73863 1.74453 1.77587 1.79233 1.81259 1.82981 1.86568 1.87826 1.89470 1.90396 1.92678 1.94475 1.97471 1.99002 2.00630 2.03121 2.04429 2.05336 2.08952 2.10051 2.11086 2.13368 2.15291 2.16986 2.17437 2.23202 2.24371 2.26990 2.29423 2.31876 2.34796 2.36917 2.38417 2.41796 2.42250 2.46932 2.48492 2.52235 2.53768 2.56105 2.57991 2.59247 2.59899 2.64250 2.65019 2.65681 2.66281 2.68849 2.70610 2.71974 2.74635 2.75748 2.76972 2.78508 2.79064 2.80749 2.82411 2.84062 2.86345 2.87085 2.88636 2.90823 2.91298 2.93040 2.94456 2.95136 2.97731 2.98110 2.98890 2.99954 3.00923 3.01650 3.02679 3.04838 3.05218 3.06617 3.07975 3.08285 3.08903 3.11841 3.12531 3.14121 3.14979 3.16458 3.17081 3.18958 3.19524 3.21779 3.22148 3.23427 3.25368 3.26225 3.27083 3.27640 3.29208 3.29599 3.30438 3.31611 3.33044 3.33866 3.34885 3.35966 3.36335 3.38072 3.38425 3.39265 3.40304 3.41147 3.43263 3.44172 3.44570 3.45810 3.47022 3.48423 3.50352 3.51010 3.52070 3.54421 3.55690 3.56884 3.58503 3.59279 3.60618 3.61171 3.62777 3.63577 3.64136 3.66169 3.67445 3.67549 3.69698 3.72745 3.73079 3.75293 3.76257 3.77389 3.78714 3.79835 3.80857 3.83841 3.83911 3.84511 3.86549 3.87159 3.88378 3.90978 3.91589 3.93623 3.94411 3.95520 3.96508 3.96926 3.97792 3.99244 3.99848 4.00924 4.01794 4.03303 4.05177 4.06634 4.08511 4.09116 4.09823 4.11955 4.12616 4.13952 4.14609 4.16074 4.17610 4.18178 4.19552 4.21280 4.22106 4.23544 4.25496 4.27107 4.28937 4.32676 4.34028 4.34937 4.37344 4.37430 4.40389 4.41265 4.44274 4.45776 4.46560 4.49020 4.52095 4.52910 4.54598 4.55293 4.57676 4.58123 4.60448 4.63668 4.64595 4.67212 4.67510 4.70531 4.72172 4.73956 4.76280 4.77647 4.80561 4.82854 4.86775 4.88166 4.90378 4.91454 4.94043 4.96666 4.97597 4.98056 5.04472 5.04862 5.06023 5.07438 5.09752 5.10416 5.13047 5.14608 5.15676 5.19362 5.20894 5.22881 5.23885 5.26163 5.27500 5.29244 5.30337 5.31665 5.33887 5.36219 5.41830 5.43486 5.50418 5.50778 5.52547 5.57436 5.58378 5.62526 5.64182 5.70072 5.74447 5.75653 5.77298 5.82838 5.84451 5.90041 6.01427 6.16393 6.25984 6.27924 6.47198 6.50131 6.67508 6.72034 6.93927 7.14415 7.20567 22.73856 22.85102 23.02670 23.10970 23.25063 23.37578 23.56808 23.61445 23.68755 23.74196 44.14805 1-A. -3.0740 4.4608 1.9595 5.7609 -92.1858 -75.2181 -71.7804 7.7605 5.7368 -1.9666 -12.4577 4.5100 7.9477 7.7605 5.7368 -1.9666 -3.5578 9.6969 12.3738 -9.1936 34.3956 7.1982 3.8747 -0.5609 -1.7516 1.3064 -1223.1205 -496.3402 -483.0687 26.7558 21.8755 18.5049 -5.5459 15.7477 -6.5826 -291.6482 -269.3025 -170.1832 -7.1340 13.1472 -6.5050 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:18,12,6,1,4,10,7,2,3,11,13/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.1/rA:20C3CCC3HC3C3HHC3C3C3O1HHHHC3HH/rB:s1;;s1s3;s1;s2;s3;s3;s2;s3;s2s10;s6s7;s11;s12;s6;s10;s4;s7;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.505138 0.000000 2.421333 2.703996 0.000000 1.326432 2.420577 1.511639 0.000000 1.085871 2.250287 3.445651 2.122235 0.000000 2.456268 1.502948 2.965935 3.029006 3.181043 0.000000 3.082158 3.041980 1.520270 2.455078 4.058778 2.493334 0.000000 3.310384 3.769973 1.092530 2.143593 4.241186 4.029903 2.122233 0.000000 2.158454 1.089158 3.767513 3.325762 2.459976 2.137905 4.102652 4.812898 0.000000 2.810281 2.446662 1.512375 2.481700 3.847274 3.036737 2.494530 2.152233 3.331290 0.000000 2.535390 1.574663 2.490239 2.886472 3.436153 2.480983 3.163073 3.381631 2.165001 1.374047 0.000000 3.029813 2.517339 2.556494 3.029853 3.885931 1.340669 1.462651 3.445416 3.387901 3.044519 3.073070 0.000000 3.572093 2.418614 3.711002 4.095142 4.303814 3.273827 4.307338 4.526396 2.487027 2.396254 1.257377 4.036967 0.000000 4.035954 3.488161 3.521976 4.031819 4.799340 2.091953 2.169740 4.285835 4.229820 4.028739 4.052002 1.087377 4.893188 0.000000 3.278851 2.222717 4.050881 4.035321 3.777608 1.086462 3.452879 5.109918 2.377582 4.014242 3.249223 2.086192 3.741550 2.374111 0.000000 3.876503 3.471273 2.246261 3.421423 4.895547 3.960483 3.121091 2.452897 4.276556 1.085656 2.148144 3.820348 2.766896 4.686333 4.882370 0.000000 2.121723 3.442215 2.260836 1.085601 2.506049 3.998584 3.138254 2.444533 4.260557 3.399567 3.929953 3.874185 5.115587 4.778560 4.963218 4.213816 0.000000 4.323580 4.380085 2.501851 3.499817 5.243218 3.683341 1.340921 2.557863 5.432587 3.538548 4.400992 2.431037 5.494417 2.617075 4.516868 3.877728 3.901321 0.000000 5.068462 4.987165 3.500647 4.398096 5.935145 4.003097 2.119689 3.642841 5.973024 4.424506 5.128528 2.662931 6.143337 2.381423 4.634508 4.752066 4.805888 1.086043 0.000000 4.832557 5.073412 2.732132 3.782453 5.742353 4.601290 2.118969 2.325597 6.156804 3.822568 4.915414 3.431448 6.020772 3.701001 5.507879 3.970776 3.975771 1.084928 1.853661 0.000000 C10H9O(1-) 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 0 136.1064 AuxInfo=1/0/N:18,12,6,1,4,10,7,2,3,11,13/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.1/rA:20C3CCC3HC3C3HHC3C3C3O1HHHHC3HH/rB:s1;;s1s3;s1;s2;s3;s3;s2;s3;s2s10;s6s7;s11;s12;s6;s10;s4;s7;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;; 1.9013698 1.0529398 1.0502975 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 6 6 6 1 6 6 1 1 6 6 6 8 1 1 1 1 6 1 1 -0.003744307 0.004255416 -0.000407712 0.007215116 -0.007047648 -0.006192446 -0.004270332 0.030616540 -0.006334441 0.006520022 0.001657896 -0.002181602 -0.003571899 -0.005205450 0.000473902 0.000290886 0.001842748 0.008221541 0.040965609 0.004206602 0.033485824 0.007236972 0.000884252 0.003272100 -0.004862115 -0.000437588 -0.002348788 -0.007224202 -0.005104267 -0.000596089 -0.008845370 0.010919548 0.008433033 0.003043874 -0.026761150 -0.021467082 0.000439619 -0.002136298 -0.003562011 0.005698440 0.002812115 -0.003641257 -0.003072711 0.004707219 -0.005831310 -0.000824173 0.004577347 0.003706461 0.002600621 -0.004493733 0.003063170 -0.016899685 -0.007440114 -0.002998858 -0.012858945 -0.010032480 0.031026670 -0.007837418 0.002179046 -0.036121106 0.040965609 0.012200425 8 -461.383315088 PT41453.900S Thu Jan 5 14:13:20 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C H C C H H C C C O H H H H C H H -0.317136 0.322792 0.357960 -0.260640 0.118615 -0.291303 0.015106 0.046286 0.035997 -0.507133 0.071186 -0.170038 -0.494906 0.100445 0.123076 0.065668 0.119632 -0.572811 0.119449 0.117756 -1.00000 -19.08344 -10.21217 -10.20929 -10.20042 -10.19638 -10.19149 -10.19005 -10.18968 -10.18636 -10.18399 -10.12936 -0.95275 -0.85394 -0.78201 -0.76413 -0.70146 -0.68043 -0.61412 -0.58055 -0.53416 -0.49705 -0.48783 -0.45924 -0.44115 -0.41750 -0.40609 -0.39479 -0.37595 -0.36842 -0.34133 -0.32711 -0.32021 -0.31334 -0.30589 -0.28441 -0.23702 -0.21102 -0.17451 -0.13795 -0.00480 0.04497 0.07850 0.09473 0.09804 0.10718 0.12049 0.12878 0.13571 0.13980 0.15259 0.16253 0.16923 0.17386 0.19408 0.20936 0.21921 0.22702 0.23108 0.24304 0.25455 0.26575 0.27473 0.28103 0.28472 0.29632 0.30962 0.31229 0.31425 0.32806 0.34891 0.35485 0.36137 0.36547 0.37427 0.37902 0.39638 0.41165 0.41236 0.42072 0.43721 0.44016 0.44152 0.45084 0.45687 0.46212 0.47147 0.47918 0.48194 0.48793 0.49540 0.50343 0.51641 0.51982 0.52958 0.53440 0.53757 0.55817 0.56038 0.57644 0.58429 0.59425 0.61898 0.63629 0.64061 0.65610 0.67490 0.67813 0.69331 0.70251 0.70930 0.72610 0.73784 0.74676 0.75029 0.77078 0.78726 0.79951 0.80561 0.81988 0.82669 0.83798 0.84384 0.87700 0.89141 0.91028 0.92072 0.92456 0.95266 0.96488 0.96895 0.98607 0.99634 1.00676 1.01376 1.01800 1.03011 1.04442 1.05088 1.06083 1.06736 1.07144 1.11443 1.11740 1.12513 1.13217 1.15227 1.15627 1.17217 1.18547 1.19419 1.20189 1.20866 1.23392 1.24089 1.25811 1.26328 1.28572 1.29189 1.30815 1.31270 1.31988 1.32663 1.34954 1.35656 1.36671 1.37459 1.38421 1.40282 1.40888 1.41995 1.43129 1.43400 1.46074 1.46593 1.47887 1.49127 1.51129 1.52282 1.53907 1.55513 1.56124 1.57172 1.57743 1.58546 1.59528 1.60588 1.61769 1.64052 1.67136 1.67691 1.69023 1.69971 1.70752 1.72771 1.76091 1.77309 1.78620 1.79909 1.81174 1.81890 1.83864 1.84735 1.88470 1.90981 1.91378 1.92643 1.96920 1.99221 2.00773 2.03290 2.04362 2.06965 2.08018 2.09652 2.11609 2.12692 2.15657 2.16934 2.18238 2.23129 2.24020 2.26379 2.28989 2.31506 2.33408 2.35427 2.36211 2.37897 2.40107 2.43885 2.47741 2.52618 2.52851 2.54561 2.56935 2.58254 2.59691 2.59772 2.63600 2.64714 2.67053 2.68048 2.69261 2.70783 2.74595 2.75007 2.76578 2.78238 2.78425 2.79761 2.80516 2.82018 2.84329 2.86141 2.87686 2.88123 2.89862 2.90955 2.91981 2.93613 2.95852 2.96639 2.98105 2.99560 3.00462 3.01485 3.02260 3.03274 3.04563 3.06014 3.06555 3.07326 3.08687 3.09082 3.11949 3.13688 3.14319 3.16125 3.18064 3.18268 3.20289 3.20929 3.22113 3.23311 3.24232 3.25450 3.26768 3.27798 3.29122 3.30136 3.30632 3.32197 3.33569 3.34016 3.35481 3.36458 3.36552 3.37134 3.38372 3.39441 3.39970 3.41087 3.42918 3.43382 3.44759 3.46108 3.46869 3.48042 3.49421 3.50661 3.52641 3.53674 3.54627 3.55124 3.56667 3.57423 3.59913 3.60716 3.62865 3.63109 3.64354 3.65926 3.67098 3.68306 3.69230 3.72076 3.72850 3.75228 3.76653 3.76910 3.78149 3.79987 3.81442 3.83424 3.84547 3.85490 3.86429 3.87279 3.88232 3.90400 3.91185 3.92218 3.93423 3.94827 3.96942 3.97252 3.99585 3.99897 4.01512 4.01781 4.03010 4.03775 4.05123 4.06387 4.07991 4.08163 4.11881 4.12994 4.13689 4.14175 4.16089 4.18404 4.18708 4.20710 4.20951 4.23112 4.24692 4.26331 4.28306 4.29502 4.30368 4.32007 4.33006 4.35422 4.36937 4.38469 4.38698 4.40863 4.41247 4.43505 4.46777 4.47863 4.50342 4.52104 4.53306 4.54928 4.56851 4.57462 4.59150 4.61577 4.66552 4.67303 4.68728 4.69718 4.71100 4.73016 4.76052 4.77773 4.79669 4.81337 4.84916 4.86251 4.87265 4.89363 4.91811 4.94605 4.98286 5.00086 5.01095 5.04891 5.07925 5.09366 5.10490 5.12258 5.13705 5.14868 5.16918 5.18685 5.21796 5.23454 5.25187 5.25916 5.27616 5.30668 5.31268 5.33063 5.34799 5.35826 5.38161 5.46059 5.46598 5.49710 5.54164 5.55700 5.58575 5.59108 5.61448 5.68210 5.71082 5.76032 5.79442 5.82542 5.85485 5.87712 5.92511 6.09584 6.19962 6.28901 6.45711 6.47283 6.52061 6.69841 6.73549 6.95587 7.16147 7.22116 22.79767 22.89000 23.07301 23.17308 23.28478 23.41681 23.54647 23.65996 23.77238 23.88963 44.17329 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 C C C C H C C H H C C C O H H H H C H H -0.325812 0.330694 0.344662 -0.226887 0.118120 -0.267421 -0.091267 0.045810 0.025444 -0.592781 0.072700 -0.177246 -0.549555 0.106165 0.121808 0.055723 0.116140 -0.300345 0.096838 0.097209 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3758 1.8146 -4.6369 8.0898 -89.7587 -68.8777 -76.4248 4.4505 -11.9594 1.0921 -11.4050 9.4761 1.9289 4.4505 -11.9594 1.0921 -44.0510 13.8561 -14.3497 -6.9908 4.6416 -26.4092 -6.6688 -1.6966 0.2784 -2.8679 -1207.5992 -477.1799 -475.4125 9.5140 -86.3708 19.7638 4.7996 -14.7010 5.6330 -243.7220 -295.8090 -162.5560 3.6802 -3.3100 8.4964 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -461.3833151 8.005E-9 1.992E-5 -8.3928535,2.0915607,6.3012929,7.9723405,5.287087,-1.9209107 C01 [X(C10H9O1)] -2.4988858 1.635097 1.1009101 0.000002672 0.000037972 -0.000025218 0.000018597 -0.000016884 -0.000022324 0.000002499 -0.000037775 -0.000012462 -0.000014841 0.000001093 -0.000001395 0.000013739 -0.000008417 -0.000026325 -0.000041253 0.000001449 0.000009978 -0.000004261 0.000031346 -0.000021328 0.000014309 -0.000020501 -0.000006999 -0.000011801 0.000013886 0.000013557 0.000000792 -0.000015535 0.000026799 0.000002560 -0.000034851 0.000043251 -0.000002772 -0.000006016 0.000015272 0.000025279 -0.000019694 0.000020936 -0.000016688 0.000043506 0.000002001 -0.000012521 0.000034160 0.000009052 0.000002343 -0.000024647 0.000026652 0.000019700 -0.000013723 -0.000035634 0.000005194 0.000010238 -0.000006527 -0.000007184 0.000022903 -0.000001000 0.000003637 0.000001489 -0.000008288 136.1064 AuxInfo=1/0/N:18,12,6,1,4,10,7,2,3,11,13/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.1/rA:20C3CCC3HC3C3HHC3C3C3O1HHHHC3HH/rB:s1;;s1s3;s1;s2;s3;s3;s2;s3;s2s10;s6s7;s11;s12;s6;s10;s4;s7;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-EXP-9-01 CROIX Y ES64L-G16RevC.01 54 C1[X(C10H9O)] RPBE1PBE def2TZVPP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/def2TZVPP Freq 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:18,12,6,1,4,10,7,2,3,11,13/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.1/rA:20C3CCC3HC3C3HHC3C3C3O1HHHHC3HH/rB:s1;;s1s3;s1;s2;s3;s3;s2;s3;s2s10;s6s7;s11;s12;s6;s10;s4;s7;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;; Y Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 2 2 3 3 3 3 4 6 6 7 7 10 10 11 12 18 18 2 4 5 6 9 11 4 7 8 10 17 12 15 12 18 11 16 13 14 19 20 1.5051 1.3264 1.0859 1.5029 1.0892 1.5747 1.5116 1.5203 1.0925 1.5124 1.0856 1.3407 1.0865 1.4627 1.3409 1.374 1.0857 1.2574 1.0874 1.086 1.0849 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 1 1 1 6 6 9 4 4 4 7 7 8 1 1 3 2 2 12 3 3 12 3 3 11 2 2 10 6 6 7 7 7 19 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 6 6 6 7 7 7 10 10 10 11 11 11 12 12 12 18 18 18 4 5 5 6 9 11 9 11 11 7 8 10 8 10 10 3 17 17 12 15 15 12 18 18 11 16 16 10 13 13 7 14 14 19 20 20 117.3481 119.6938 122.9151 109.4828 111.605 110.7991 110.1077 107.418 107.3241 108.142 109.7532 110.3027 107.5022 110.6833 110.3872 116.9648 122.8867 120.1364 124.4686 117.3664 118.1505 117.9597 121.8249 120.1894 119.1745 118.7555 121.2526 111.9649 116.8601 131.1339 125.5455 118.6179 115.8321 121.3547 121.376 117.2635 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 4 5 5 5 2 2 5 5 1 1 9 9 11 11 1 1 6 6 9 9 7 7 8 8 10 10 4 4 8 8 10 10 4 4 7 7 8 8 2 2 15 15 3 3 18 18 3 3 12 12 3 3 16 16 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 2 2 2 2 2 2 4 4 4 4 6 6 6 6 6 6 11 11 11 11 11 11 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 18 18 18 18 11 11 11 11 6 9 11 6 9 11 3 17 3 17 12 15 12 15 12 15 10 13 10 13 10 13 1 17 1 17 1 17 12 18 12 18 12 18 11 16 11 16 11 16 7 14 7 14 6 14 6 14 19 20 19 20 2 13 2 13 -71.4339 166.4031 46.8629 106.2535 -15.9094 -135.4496 -2.5281 176.2074 179.865 -1.3996 57.3253 -124.0853 -179.62 -1.0306 -63.0559 115.5335 -43.8408 138.229 75.703 -102.2272 -165.9188 16.1509 78.6042 -100.168 -164.4 16.8279 -42.5622 138.6656 -62.4385 119.4154 179.1214 0.9753 58.4915 -119.6546 44.0793 -146.14 -75.5606 94.2201 165.5414 -24.678 0.2249 179.4193 -178.3543 0.8401 2.2574 -176.9569 -179.565 1.2207 177.7891 -1.311 -0.3164 -179.4165 -0.9797 176.5686 -170.4969 7.0514 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00324 0.00648 0.00921 0.01017 0.01071 0.01439 0.01958 0.02089 0.02151 0.02608 0.02852 0.03106 0.03510 0.04053 0.04654 0.04786 0.05058 0.06147 0.07796 0.08469 0.09862 0.10149 0.10173 0.10720 0.10997 0.11506 0.11907 0.12248 0.14786 0.16059 0.17696 0.18080 0.18463 0.23018 0.24583 0.25200 0.25883 0.28129 0.30651 0.32137 0.33572 0.34314 0.35182 0.35311 0.35424 0.35493 0.35586 0.35663 0.35943 0.39172 0.51440 0.58014 0.59486 0.65286 Angle between quadratic step and forces= 69.21 degrees. 1 2 0.00055305 0.00000022 0.00000016 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.84430 2.50659 2.05200 2.84016 2.05821 2.97568 2.85658 2.87289 2.06458 2.85797 2.05149 2.53350 2.05312 2.76401 2.53397 2.59657 2.05159 2.37610 2.05485 2.05232 2.05022 2.04811 2.08905 2.14527 1.91084 1.94787 1.93381 1.92174 1.87480 1.87316 1.88743 1.91555 1.92515 1.87627 1.93179 1.92662 2.04142 2.14478 2.09678 2.17239 2.04843 2.06212 2.05878 2.12624 2.09770 2.07999 2.07267 2.11626 1.95416 2.03959 2.28872 2.19118 2.07027 2.02165 2.11804 2.11841 2.04664 -1.24676 2.90428 0.81791 1.85447 -0.27767 -2.36404 -0.04412 3.07540 3.13924 -0.02443 1.00052 -2.16570 -3.13496 -0.01799 -1.10053 2.01644 -0.76517 2.41255 1.32127 -1.78420 -2.89583 0.28189 1.37190 -1.74826 -2.86932 0.29370 -0.74285 2.42017 -1.08976 2.08419 3.12626 0.01702 1.02087 -2.08837 0.76933 -2.55062 -1.31878 1.64445 2.88924 -0.43071 0.00393 3.13146 -3.11287 0.01466 0.03940 -3.08848 -3.13400 0.02131 3.10301 -0.02288 -0.00552 -3.13141 -0.01710 3.08170 -2.97573 0.12307 0.00003 0.00000 -0.00000 0.00002 -0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00003 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 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 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00000 -0.00002 0.00009 -0.00001 -0.00001 0.00010 -0.00008 -0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00005 -0.00006 0.00012 0.00004 -0.00013 -0.00005 -0.00011 0.00012 0.00015 -0.00029 -0.00003 0.00009 0.00002 0.00026 -0.00006 -0.00005 0.00005 0.00001 0.00012 -0.00014 0.00002 -0.00006 0.00005 0.00002 0.00015 -0.00006 0.00012 -0.00019 0.00012 0.00008 -0.00009 0.00004 0.00005 -0.00003 0.00000 0.00003 0.00018 0.00038 0.00032 0.00027 0.00048 0.00041 -0.00007 0.00011 -0.00017 0.00002 -0.00028 -0.00011 -0.00050 -0.00032 -0.00031 -0.00014 -0.00064 -0.00092 -0.00055 -0.00082 -0.00054 -0.00082 0.00038 0.00019 0.00022 0.00004 0.00018 -0.00000 -0.00073 -0.00088 -0.00055 -0.00069 -0.00064 -0.00079 -0.00053 0.00083 -0.00039 0.00097 -0.00055 0.00081 -0.00004 0.00036 -0.00021 0.00019 0.00061 0.00023 0.00076 0.00037 0.00026 0.00006 0.00011 -0.00009 0.00075 0.00107 -0.00063 -0.00030 0.00013 0.00000 -0.00002 0.00009 -0.00001 -0.00001 0.00010 -0.00008 -0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00005 -0.00006 0.00012 0.00004 -0.00013 -0.00005 -0.00011 0.00012 0.00015 -0.00029 -0.00003 0.00009 0.00002 0.00026 -0.00006 -0.00005 0.00005 0.00001 0.00012 -0.00014 0.00002 -0.00006 0.00005 0.00002 0.00015 -0.00006 0.00012 -0.00019 0.00012 0.00008 -0.00009 0.00004 0.00005 -0.00003 0.00000 0.00003 0.00018 0.00038 0.00032 0.00027 0.00048 0.00041 -0.00007 0.00011 -0.00017 0.00002 -0.00028 -0.00011 -0.00050 -0.00032 -0.00031 -0.00014 -0.00064 -0.00092 -0.00055 -0.00082 -0.00054 -0.00082 0.00038 0.00019 0.00022 0.00004 0.00018 -0.00000 -0.00073 -0.00088 -0.00055 -0.00069 -0.00064 -0.00079 -0.00053 0.00083 -0.00039 0.00097 -0.00055 0.00081 -0.00004 0.00036 -0.00021 0.00019 0.00061 0.00023 0.00076 0.00037 0.00026 0.00006 0.00011 -0.00009 0.00075 0.00107 -0.00063 -0.00030 2.84443 2.50660 2.05198 2.84025 2.05820 2.97567 2.85668 2.87282 2.06458 2.85796 2.05149 2.53348 2.05312 2.76402 2.53395 2.59658 2.05158 2.37613 2.05483 2.05233 2.05022 2.04806 2.08899 2.14539 1.91088 1.94774 1.93376 1.92163 1.87492 1.87331 1.88715 1.91552 1.92524 1.87629 1.93205 1.92656 2.04137 2.14483 2.09678 2.17251 2.04829 2.06214 2.05872 2.12630 2.09772 2.08014 2.07261 2.11638 1.95396 2.03972 2.28880 2.19110 2.07031 2.02170 2.11801 2.11841 2.04666 -1.24658 2.90467 0.81823 1.85475 -0.27719 -2.36363 -0.04420 3.07551 3.13907 -0.02440 1.00023 -2.16581 -3.13546 -0.01831 -1.10085 2.01630 -0.76581 2.41163 1.32072 -1.78503 -2.89637 0.28107 1.37228 -1.74807 -2.86910 0.29374 -0.74267 2.42017 -1.09049 2.08331 3.12571 0.01633 1.02023 -2.08916 0.76880 -2.54979 -1.31917 1.64542 2.88869 -0.42990 0.00389 3.13182 -3.11308 0.01485 0.04001 -3.08825 -3.13324 0.02168 3.10326 -0.02282 -0.00541 -3.13149 -0.01635 3.08277 -2.97636 0.12277 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.002279 0.000553 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.344328e-08 def2TZVPP (5D, 7F) 531 A 467 A 467 714 531 39 39 578.9874355782 20 20 20 1.00e+00 60 F 0.000000 1.505138 0.000000 2.421333 2.703996 0.000000 1.326432 2.420577 1.511639 0.000000 1.085871 2.250287 3.445651 2.122235 0.000000 2.456268 1.502948 2.965935 3.029006 3.181043 0.000000 3.082158 3.041980 1.520270 2.455078 4.058778 2.493334 0.000000 3.310384 3.769973 1.092530 2.143593 4.241186 4.029903 2.122233 0.000000 2.158454 1.089158 3.767513 3.325762 2.459976 2.137905 4.102652 4.812898 0.000000 2.810281 2.446662 1.512375 2.481700 3.847274 3.036737 2.494530 2.152233 3.331290 0.000000 2.535390 1.574663 2.490239 2.886472 3.436153 2.480983 3.163073 3.381631 2.165001 1.374047 0.000000 3.029813 2.517339 2.556494 3.029853 3.885931 1.340669 1.462651 3.445416 3.387901 3.044519 3.073070 0.000000 3.572093 2.418614 3.711002 4.095142 4.303814 3.273827 4.307338 4.526396 2.487027 2.396254 1.257377 4.036967 0.000000 4.035954 3.488161 3.521976 4.031819 4.799340 2.091953 2.169740 4.285835 4.229820 4.028739 4.052002 1.087377 4.893188 0.000000 3.278851 2.222717 4.050881 4.035321 3.777608 1.086462 3.452879 5.109918 2.377582 4.014242 3.249223 2.086192 3.741550 2.374111 0.000000 3.876503 3.471273 2.246261 3.421423 4.895547 3.960483 3.121091 2.452897 4.276556 1.085656 2.148144 3.820348 2.766896 4.686333 4.882370 0.000000 2.121723 3.442215 2.260836 1.085601 2.506049 3.998584 3.138254 2.444533 4.260557 3.399567 3.929953 3.874185 5.115587 4.778560 4.963218 4.213816 0.000000 4.323580 4.380085 2.501851 3.499817 5.243218 3.683341 1.340921 2.557863 5.432587 3.538548 4.400992 2.431037 5.494417 2.617075 4.516868 3.877728 3.901321 0.000000 5.068462 4.987165 3.500647 4.398096 5.935145 4.003097 2.119689 3.642841 5.973024 4.424506 5.128528 2.662931 6.143337 2.381423 4.634508 4.752066 4.805888 1.086043 0.000000 4.832557 5.073412 2.732132 3.782453 5.742353 4.601290 2.118969 2.325597 6.156804 3.822568 4.915414 3.431448 6.020772 3.701001 5.507879 3.970776 3.975771 1.084928 1.853661 0.000000 C10H9O(1-) 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 0 136.1064 AuxInfo=1/0/N:18,12,6,1,4,10,7,2,3,11,13/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.1/rA:20C3CCC3HC3C3HHC3C3C3O1HHHHC3HH/rB:s1;;s1s3;s1;s2;s3;s3;s2;s3;s2s10;s6s7;s11;s12;s6;s10;s4;s7;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;; 1.9013698 1.0529398 1.0502975 1 -461.383315088 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 2.65D-14 1.59D-09 XBig12= 2.38D+02 7.59D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 2.65D-14 1.59D-09 XBig12= 4.33D+01 1.34D+00. 60 vectors produced by pass 2 Test12= 2.65D-14 1.59D-09 XBig12= 7.51D-01 1.44D-01. 60 vectors produced by pass 3 Test12= 2.65D-14 1.59D-09 XBig12= 3.90D-03 5.99D-03. 60 vectors produced by pass 4 Test12= 2.65D-14 1.59D-09 XBig12= 1.14D-05 2.78D-04. 59 vectors produced by pass 5 Test12= 2.65D-14 1.59D-09 XBig12= 2.99D-08 1.39D-05. 29 vectors produced by pass 6 Test12= 2.65D-14 1.59D-09 XBig12= 6.11D-11 9.24D-07. 3 vectors produced by pass 7 Test12= 2.65D-14 1.59D-09 XBig12= 1.46D-13 3.95D-08. 3 vectors produced by pass 8 Test12= 2.65D-14 1.59D-09 XBig12= 7.71D-16 3.31D-09. 1 vectors produced by pass 9 Test12= 2.65D-14 1.59D-09 XBig12= 3.62D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 395 with 63 vectors. Isotropic polarizability for W= 0.000000 174.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT16146S Thu Jan 5 14:35:55 2023 -19.08344 -10.21217 -10.20929 -10.20042 -10.19638 -10.19149 -10.19005 -10.18969 -10.18636 -10.18399 -10.12936 -0.95275 -0.85394 -0.78201 -0.76413 -0.70146 -0.68043 -0.61412 -0.58055 -0.53416 -0.49705 -0.48783 -0.45924 -0.44115 -0.41750 -0.40609 -0.39479 -0.37595 -0.36842 -0.34133 -0.32711 -0.32021 -0.31334 -0.30589 -0.28441 -0.23702 -0.21102 -0.17451 -0.13795 -0.00480 0.04497 0.07850 0.09473 0.09804 0.10718 0.12049 0.12878 0.13571 0.13980 0.15259 0.16253 0.16923 0.17386 0.19408 0.20936 0.21921 0.22702 0.23108 0.24304 0.25455 0.26575 0.27473 0.28103 0.28472 0.29632 0.30962 0.31229 0.31425 0.32806 0.34891 0.35485 0.36137 0.36547 0.37427 0.37902 0.39638 0.41165 0.41236 0.42072 0.43721 0.44016 0.44152 0.45084 0.45687 0.46212 0.47147 0.47918 0.48194 0.48793 0.49540 0.50343 0.51641 0.51982 0.52958 0.53440 0.53757 0.55817 0.56038 0.57644 0.58429 0.59425 0.61898 0.63629 0.64061 0.65610 0.67490 0.67813 0.69331 0.70251 0.70930 0.72610 0.73784 0.74676 0.75029 0.77078 0.78726 0.79951 0.80561 0.81988 0.82669 0.83798 0.84384 0.87700 0.89141 0.91028 0.92072 0.92456 0.95266 0.96488 0.96895 0.98607 0.99634 1.00676 1.01376 1.01800 1.03011 1.04442 1.05088 1.06083 1.06736 1.07144 1.11443 1.11740 1.12513 1.13217 1.15227 1.15627 1.17217 1.18547 1.19419 1.20189 1.20866 1.23392 1.24089 1.25811 1.26328 1.28572 1.29189 1.30815 1.31270 1.31988 1.32663 1.34954 1.35656 1.36671 1.37459 1.38421 1.40282 1.40888 1.41995 1.43129 1.43400 1.46074 1.46593 1.47887 1.49127 1.51129 1.52282 1.53907 1.55513 1.56124 1.57172 1.57743 1.58546 1.59528 1.60588 1.61769 1.64052 1.67136 1.67691 1.69023 1.69971 1.70752 1.72771 1.76091 1.77309 1.78620 1.79909 1.81174 1.81890 1.83864 1.84735 1.88470 1.90981 1.91378 1.92643 1.96920 1.99221 2.00773 2.03290 2.04362 2.06965 2.08018 2.09652 2.11609 2.12692 2.15657 2.16934 2.18238 2.23129 2.24020 2.26379 2.28989 2.31506 2.33408 2.35427 2.36211 2.37897 2.40107 2.43885 2.47741 2.52618 2.52851 2.54561 2.56935 2.58254 2.59691 2.59772 2.63600 2.64714 2.67053 2.68048 2.69261 2.70783 2.74595 2.75007 2.76578 2.78238 2.78425 2.79761 2.80516 2.82018 2.84329 2.86141 2.87686 2.88123 2.89862 2.90955 2.91981 2.93613 2.95852 2.96639 2.98105 2.99560 3.00462 3.01485 3.02260 3.03274 3.04563 3.06014 3.06555 3.07326 3.08687 3.09082 3.11949 3.13688 3.14319 3.16125 3.18064 3.18268 3.20289 3.20929 3.22113 3.23311 3.24232 3.25450 3.26768 3.27798 3.29122 3.30136 3.30632 3.32197 3.33569 3.34016 3.35481 3.36458 3.36552 3.37134 3.38372 3.39441 3.39970 3.41087 3.42918 3.43382 3.44759 3.46108 3.46869 3.48042 3.49421 3.50661 3.52641 3.53674 3.54627 3.55124 3.56667 3.57423 3.59913 3.60716 3.62865 3.63109 3.64354 3.65926 3.67098 3.68306 3.69230 3.72076 3.72850 3.75228 3.76653 3.76910 3.78149 3.79987 3.81442 3.83424 3.84547 3.85490 3.86429 3.87279 3.88232 3.90400 3.91185 3.92218 3.93423 3.94827 3.96942 3.97252 3.99585 3.99897 4.01512 4.01781 4.03010 4.03775 4.05123 4.06387 4.07991 4.08163 4.11881 4.12994 4.13689 4.14175 4.16089 4.18404 4.18708 4.20710 4.20951 4.23112 4.24692 4.26331 4.28306 4.29502 4.30368 4.32007 4.33006 4.35422 4.36937 4.38469 4.38698 4.40863 4.41247 4.43505 4.46777 4.47863 4.50342 4.52104 4.53306 4.54928 4.56851 4.57462 4.59150 4.61577 4.66552 4.67303 4.68728 4.69718 4.71100 4.73016 4.76052 4.77773 4.79669 4.81337 4.84916 4.86251 4.87265 4.89363 4.91811 4.94605 4.98286 5.00086 5.01095 5.04891 5.07925 5.09366 5.10490 5.12258 5.13705 5.14868 5.16918 5.18685 5.21796 5.23454 5.25187 5.25916 5.27616 5.30668 5.31268 5.33063 5.34799 5.35826 5.38161 5.46059 5.46598 5.49710 5.54164 5.55700 5.58575 5.59108 5.61448 5.68210 5.71082 5.76032 5.79442 5.82542 5.85485 5.87712 5.92511 6.09584 6.19962 6.28901 6.45711 6.47283 6.52061 6.69841 6.73549 6.95587 7.16147 7.22116 22.79767 22.89000 23.07301 23.17308 23.28478 23.41681 23.54647 23.65996 23.77238 23.88963 44.17329 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 C C C C H C C H H C C C O H H H H C H H -0.325812 0.330694 0.344662 -0.226886 0.118120 -0.267421 -0.091267 0.045810 0.025444 -0.592781 0.072699 -0.177245 -0.549555 0.106165 0.121808 0.055723 0.116140 -0.300345 0.096838 0.097209 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 6 7 10 11 12 13 18 C C C C C C C C C O C -0.207692 0.356138 0.390472 -0.110746 -0.145613 -0.091267 -0.537058 0.072699 -0.071081 -0.549555 -0.106298 -1.00000 230.421 20.910 153.015 -19.557 -7.852 139.050 267.130 35.019 164.907 -18.532 -9.022 149.410 -44.4257 -25.2226 -19.0023 -0.0009 -0.0007 0.0004 88.9045 146.8710 270.9911 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 87.4173 146.6494 270.9319 329.0064 354.3651 362.0994 392.0009 435.2594 495.1122 527.2808 547.6765 578.9737 652.7966 674.2470 726.5388 734.5971 760.8252 790.8419 819.3197 875.8301 883.6197 912.8694 936.9411 948.5725 974.7969 990.8820 995.4777 1030.6923 1050.1784 1129.6789 1184.3464 1204.7044 1228.6167 1267.6374 1292.5200 1314.7213 1328.0752 1365.7975 1375.8344 1396.3454 1442.3596 1640.5000 1646.9083 1688.7144 1709.8193 3069.6072 3106.9915 3133.9503 3143.0515 3158.6633 3164.7287 3169.2581 3185.1882 3221.3575 4.9985 4.7604 2.7794 3.2605 3.2813 3.0782 2.9352 5.0599 4.0531 3.9389 1.4693 2.9621 2.3399 2.1715 2.7139 1.6346 4.0448 2.3311 2.2164 2.6310 1.6187 2.9638 2.3792 4.2194 1.4077 1.6094 1.4523 2.0766 1.7575 1.1160 1.2584 1.4361 1.4292 1.5032 1.8571 1.7466 1.5479 2.5665 1.9277 1.6216 1.3791 6.9056 6.2815 6.3345 6.7495 1.0851 1.0857 1.0595 1.0845 1.0845 1.0891 1.0953 1.1020 1.1157 0.0225 0.0603 0.1202 0.2079 0.2428 0.2378 0.2657 0.5648 0.5854 0.6452 0.2597 0.5850 0.5875 0.5816 0.8440 0.5197 1.3795 0.8590 0.8766 1.1891 0.7447 1.4552 1.2306 2.2369 0.7881 0.9310 0.8479 1.2998 1.1420 0.8391 1.0400 1.2280 1.2711 1.4232 1.8279 1.7787 1.6085 2.8208 2.1499 1.8629 1.6904 10.9498 10.0382 10.6432 11.6258 6.0238 6.1752 6.1311 6.3121 6.3754 6.4269 6.4817 6.5873 6.8213 3.0016 0.2522 23.9516 1.8214 4.1292 5.6119 3.3165 1.8833 34.9154 7.2046 59.7077 11.1973 79.1203 66.6217 39.1738 1.3011 18.3713 1.5559 17.7335 21.0421 93.5709 34.9546 58.4405 34.5422 1.1242 13.5229 8.3985 30.5805 24.7855 4.5784 18.7637 57.5971 1.6835 1.7062 4.5678 0.2115 10.6904 151.7502 28.4707 19.0512 4.1390 292.6753 632.9372 60.7523 23.0773 62.0362 54.1264 13.6969 19.0982 21.5894 84.5319 60.9373 45.3564 22.3267 0.05 -0.01 -0.07 0.03 -0.04 -0.03 -0.02 -0.03 -0.14 0.01 0.02 -0.12 0.09 0.00 -0.05 0.04 -0.01 -0.10 0.06 -0.01 0.02 -0.06 -0.02 -0.19 0.07 -0.07 0.02 -0.04 -0.09 -0.11 -0.08 0.00 0.01 0.05 -0.01 -0.06 -0.21 0.13 0.19 0.05 -0.01 -0.08 0.03 -0.01 -0.17 -0.17 0.04 -0.04 0.02 0.06 -0.16 0.15 0.02 0.32 0.24 0.03 0.51 0.16 0.03 0.41 -0.14 -0.03 -0.06 -0.00 -0.08 -0.09 0.01 -0.06 0.04 -0.12 -0.03 0.00 -0.25 0.01 -0.09 0.12 -0.04 0.10 0.07 -0.01 0.04 -0.01 -0.03 0.07 0.00 -0.14 -0.17 0.09 -0.11 -0.06 0.00 0.01 -0.04 0.15 -0.03 0.21 -0.11 0.25 0.07 0.22 -0.03 0.38 0.19 -0.06 0.22 0.05 0.07 0.04 -0.21 0.01 0.03 -0.02 0.05 -0.20 0.00 0.08 -0.28 -0.11 0.08 -0.36 0.14 -0.12 -0.02 -0.03 0.02 -0.06 -0.05 0.04 -0.08 0.12 -0.11 -0.04 0.35 -0.34 0.04 -0.01 -0.01 0.09 -0.05 0.02 -0.01 -0.03 0.03 -0.08 -0.03 0.05 -0.02 -0.09 0.10 -0.00 -0.05 0.03 -0.04 0.02 0.01 0.18 -0.02 0.02 -0.09 0.12 0.01 0.42 0.06 -0.03 0.28 -0.14 0.16 0.03 0.33 -0.33 0.00 -0.03 0.02 0.04 0.02 0.02 0.20 -0.07 0.02 -0.06 -0.05 0.05 0.06 -0.11 0.08 0.07 0.02 -0.11 0.01 0.12 -0.17 0.04 -0.01 0.08 0.07 -0.06 0.12 0.04 0.07 -0.02 -0.04 -0.05 -0.06 0.03 -0.09 0.04 0.09 0.06 -0.18 -0.04 -0.06 -0.02 -0.01 -0.04 0.03 -0.03 -0.04 0.01 -0.06 -0.15 -0.05 -0.04 -0.06 0.12 0.04 0.21 -0.37 -0.14 0.32 -0.33 0.03 0.06 0.19 -0.01 0.25 0.34 -0.08 -0.13 0.30 0.09 0.15 -0.05 0.02 0.05 0.01 0.01 -0.01 0.01 0.00 -0.01 0.12 -0.02 0.27 -0.18 0.05 -0.11 -0.09 -0.11 -0.07 -0.06 0.16 0.06 -0.07 -0.09 0.02 0.11 0.05 0.09 -0.07 -0.09 0.06 0.00 -0.01 -0.04 -0.10 0.08 0.04 0.03 0.02 -0.05 -0.07 -0.05 -0.26 -0.05 -0.39 0.13 -0.13 -0.12 -0.02 0.16 -0.04 -0.15 0.15 -0.00 0.02 0.30 -0.10 -0.41 0.27 -0.08 -0.02 0.04 0.00 0.05 -0.04 0.01 -0.01 -0.05 -0.02 -0.02 0.02 -0.03 -0.08 0.12 -0.02 0.06 -0.11 0.19 -0.11 -0.08 -0.14 0.08 -0.11 -0.01 0.03 -0.00 -0.01 0.01 0.06 0.01 0.07 0.00 -0.00 -0.05 -0.12 -0.15 0.07 0.09 -0.02 -0.00 -0.11 -0.06 0.14 -0.12 0.60 -0.04 0.12 0.04 -0.07 0.12 -0.07 -0.06 0.12 0.08 0.11 0.26 -0.01 -0.18 0.22 0.41 -0.05 0.12 -0.03 0.04 0.04 -0.02 0.02 -0.12 -0.01 0.06 -0.01 -0.00 -0.26 0.32 -0.09 -0.00 0.02 -0.09 0.06 -0.14 0.03 0.09 -0.18 -0.04 0.05 0.01 -0.02 -0.10 0.15 0.12 -0.06 0.05 -0.01 0.09 -0.14 0.08 -0.03 -0.08 -0.01 0.01 -0.19 0.06 -0.16 0.06 -0.28 -0.17 0.37 0.24 -0.00 0.10 -0.05 0.03 0.07 -0.02 0.26 0.20 0.07 -0.23 0.18 -0.15 -0.10 -0.04 -0.07 0.01 0.12 -0.17 0.03 0.02 0.02 -0.01 -0.13 0.02 -0.13 -0.16 -0.09 -0.06 0.05 0.01 -0.05 -0.00 -0.04 0.11 -0.00 0.17 -0.12 0.24 -0.42 0.12 0.12 -0.16 0.15 0.08 -0.07 -0.05 0.00 0.02 -0.00 -0.20 0.31 -0.00 -0.02 0.21 -0.06 0.06 0.22 0.24 0.14 -0.14 0.09 -0.31 0.10 -0.03 0.03 0.02 -0.01 0.06 -0.03 -0.05 0.06 0.13 -0.06 -0.06 -0.08 -0.13 -0.12 0.07 0.07 0.03 -0.13 -0.08 -0.08 -0.20 -0.04 0.16 -0.05 -0.10 -0.04 -0.03 0.05 0.01 -0.06 0.09 0.04 -0.01 -0.16 -0.09 0.03 -0.02 0.10 0.09 0.05 0.04 0.20 -0.05 0.04 0.10 0.17 0.04 0.07 -0.06 0.02 0.16 -0.03 -0.07 -0.14 0.05 -0.56 -0.29 -0.21 0.01 -0.19 0.07 0.05 -0.02 0.22 0.10 0.18 -0.06 0.10 -0.15 0.06 -0.18 0.21 0.01 0.11 0.04 -0.07 -0.10 -0.02 -0.21 0.06 -0.00 0.19 -0.33 0.25 0.04 0.13 -0.00 0.07 -0.09 -0.06 -0.02 -0.12 0.06 0.03 0.02 -0.04 -0.03 0.08 -0.10 -0.07 0.17 0.01 0.07 -0.07 -0.02 0.00 -0.04 -0.04 0.00 -0.17 0.14 0.01 0.14 0.19 0.20 -0.24 -0.28 -0.30 0.30 -0.13 0.10 -0.02 -0.03 0.15 0.02 -0.07 0.07 0.00 0.06 -0.00 -0.04 0.04 -0.04 -0.00 0.05 0.01 -0.01 -0.04 -0.06 -0.00 -0.04 0.09 -0.07 0.08 -0.05 0.03 0.04 0.05 -0.00 -0.01 -0.02 0.01 -0.03 -0.08 0.04 -0.02 0.04 -0.05 -0.04 0.06 -0.04 -0.01 -0.05 0.03 0.01 0.04 0.00 0.01 -0.14 -0.01 -0.09 -0.06 0.03 -0.07 -0.41 0.73 0.40 -0.05 0.00 -0.05 0.05 0.02 -0.02 0.10 0.04 0.01 0.00 0.03 -0.07 -0.10 0.06 0.14 0.09 -0.00 0.10 -0.13 -0.04 -0.08 0.01 -0.14 -0.01 -0.14 0.18 0.14 0.09 0.02 -0.01 -0.09 0.03 0.00 -0.11 -0.03 0.04 0.08 -0.08 -0.04 -0.01 0.03 -0.14 0.07 0.02 -0.00 0.09 0.00 0.02 0.09 0.06 0.01 0.05 0.07 -0.31 -0.04 0.04 -0.40 -0.06 0.03 -0.13 0.22 -0.19 -0.11 -0.11 -0.04 0.03 -0.10 -0.13 0.42 -0.11 -0.09 -0.33 0.04 -0.02 0.04 0.01 0.02 -0.02 -0.00 -0.04 0.01 0.04 -0.01 0.05 -0.28 0.27 -0.06 -0.04 0.04 -0.17 -0.10 0.03 -0.17 -0.04 -0.02 -0.01 0.03 0.01 0.02 0.05 -0.13 0.00 -0.00 0.02 0.07 0.02 0.04 0.07 0.04 -0.00 -0.01 0.23 0.03 0.60 0.08 0.02 0.19 -0.09 0.14 0.16 -0.21 0.32 -0.05 -0.05 -0.00 0.02 -0.05 -0.04 0.18 0.03 -0.03 0.16 -0.07 0.08 -0.05 -0.03 0.06 -0.05 -0.05 -0.01 -0.02 -0.06 0.06 -0.05 0.35 -0.39 0.06 0.05 0.08 -0.07 -0.02 -0.04 0.04 -0.03 -0.04 -0.11 0.02 -0.06 -0.08 -0.02 -0.08 0.05 0.00 -0.01 0.15 0.08 -0.06 -0.04 0.09 0.01 0.01 0.12 -0.08 0.15 0.04 0.10 0.12 -0.21 0.01 0.10 0.37 -0.44 0.06 -0.05 -0.02 0.01 -0.13 -0.01 -0.27 0.01 -0.02 0.23 0.05 -0.07 -0.05 -0.01 -0.02 0.02 0.05 -0.06 -0.02 0.04 -0.12 -0.14 -0.16 0.35 -0.09 0.07 0.08 0.04 -0.02 0.00 0.19 0.10 -0.09 0.03 0.04 -0.10 0.05 0.04 -0.01 -0.02 -0.08 0.14 0.05 0.02 0.07 -0.05 -0.00 -0.05 -0.03 0.03 0.10 -0.11 0.14 0.06 0.09 -0.02 0.21 0.10 -0.22 0.21 -0.23 -0.12 -0.01 0.04 -0.33 -0.02 -0.48 -0.04 -0.02 0.26 0.03 -0.05 -0.08 -0.01 0.04 -0.06 0.03 -0.04 0.01 -0.02 0.02 0.00 0.01 -0.14 -0.10 0.04 0.11 0.05 -0.04 -0.02 0.01 0.05 -0.07 -0.03 0.03 -0.01 -0.03 0.03 -0.05 0.08 -0.00 -0.01 0.03 -0.00 0.03 -0.06 0.00 -0.00 0.01 -0.09 0.01 -0.20 0.04 0.12 0.11 0.06 -0.07 0.07 -0.14 0.09 0.03 -0.06 -0.01 0.02 0.13 -0.02 0.60 -0.27 0.01 -0.58 -0.05 0.04 -0.01 -0.02 -0.03 0.01 0.04 0.14 0.01 0.01 0.02 0.05 0.00 0.03 0.01 -0.00 -0.21 -0.00 0.03 0.03 0.02 0.04 0.15 0.05 -0.02 -0.00 0.05 0.09 -0.09 -0.13 -0.17 0.29 0.16 -0.01 -0.10 -0.07 0.00 -0.09 -0.06 0.13 -0.02 -0.02 0.05 -0.22 0.24 -0.11 0.25 0.06 0.13 -0.22 0.18 0.05 0.02 -0.01 0.16 -0.00 0.34 -0.07 0.01 -0.49 0.02 -0.00 0.04 0.03 0.05 -0.06 -0.11 -0.02 -0.04 0.05 -0.04 0.04 -0.24 0.15 -0.05 -0.05 -0.03 -0.05 0.09 0.02 0.17 -0.18 0.03 -0.04 -0.02 0.12 -0.09 -0.09 0.01 -0.03 0.05 -0.07 0.03 -0.07 -0.00 -0.12 0.06 0.04 0.02 0.07 -0.03 0.33 0.10 -0.05 0.54 -0.18 -0.08 -0.08 -0.01 0.16 -0.09 0.06 0.01 0.00 -0.02 -0.01 -0.15 -0.04 -0.01 -0.46 -0.03 0.06 0.10 -0.06 -0.09 0.10 0.10 -0.04 0.01 -0.04 0.03 -0.08 0.32 0.02 0.23 -0.00 -0.00 -0.11 -0.02 -0.01 0.04 0.18 -0.09 0.06 -0.05 -0.14 0.04 0.06 0.07 0.03 0.02 -0.03 -0.11 -0.00 0.05 -0.08 -0.07 -0.02 0.00 0.21 0.07 0.42 0.28 -0.08 0.30 0.23 0.10 0.05 0.21 -0.17 -0.08 -0.04 -0.01 0.03 -0.01 -0.00 0.12 -0.17 0.01 -0.27 -0.02 -0.05 -0.00 -0.05 -0.03 0.07 0.12 0.22 -0.04 0.03 -0.03 0.09 -0.14 0.06 -0.04 0.03 0.13 -0.02 -0.03 -0.07 -0.02 0.25 0.13 -0.01 0.06 -0.21 0.13 -0.03 0.03 -0.09 0.01 -0.08 -0.00 0.05 -0.10 -0.02 -0.02 0.02 -0.01 -0.02 -0.18 0.10 -0.05 0.17 0.05 -0.34 -0.07 -0.17 -0.25 -0.02 0.28 -0.01 -0.04 0.09 0.05 0.11 -0.37 -0.34 0.07 -0.22 -0.00 -0.01 0.00 -0.02 -0.01 0.02 0.02 0.06 -0.02 0.01 -0.01 0.02 -0.05 0.06 -0.01 0.00 0.04 -0.02 0.03 -0.02 0.11 0.06 0.03 -0.01 0.01 -0.06 0.03 -0.02 0.01 -0.03 0.01 -0.03 -0.00 0.01 -0.03 -0.03 -0.00 0.01 -0.00 0.00 -0.05 0.05 0.04 0.03 0.17 -0.11 -0.01 -0.05 -0.05 -0.02 0.06 -0.07 -0.01 -0.16 0.26 0.01 0.65 0.13 0.01 0.61 -0.00 0.00 -0.09 0.09 -0.15 0.03 -0.02 -0.13 -0.03 0.01 0.10 0.14 -0.17 -0.18 -0.16 -0.01 0.04 0.00 0.01 -0.08 0.00 0.07 -0.23 -0.19 0.16 -0.20 0.18 -0.04 0.04 -0.11 -0.03 0.07 0.02 -0.09 0.20 0.02 0.05 0.00 0.01 -0.13 0.15 0.14 0.22 -0.03 -0.07 -0.10 0.04 -0.12 0.19 -0.22 0.29 0.01 -0.07 -0.01 0.29 0.15 -0.13 -0.31 0.11 0.12 -0.03 0.04 0.15 -0.12 0.05 -0.14 0.13 -0.03 -0.09 0.04 0.01 0.08 0.08 -0.11 0.19 0.05 -0.10 0.00 -0.01 -0.01 0.01 0.23 -0.12 -0.17 -0.25 0.14 -0.43 -0.04 -0.00 -0.01 -0.00 -0.03 0.06 0.02 0.09 0.02 -0.01 -0.00 -0.01 0.08 0.22 -0.29 0.21 -0.16 -0.12 -0.25 -0.11 -0.09 -0.08 0.28 -0.04 -0.03 -0.03 0.01 0.08 0.07 -0.07 -0.19 0.06 0.11 -0.09 0.01 0.11 0.37 0.09 -0.06 0.14 0.09 -0.05 -0.10 -0.10 -0.11 -0.08 -0.20 0.09 -0.05 -0.02 0.00 0.00 -0.00 0.01 0.09 0.17 0.15 0.42 -0.03 -0.09 -0.01 -0.07 0.10 -0.04 -0.02 0.04 -0.13 0.08 0.03 -0.06 -0.00 -0.06 -0.04 0.11 0.16 -0.25 0.06 0.06 -0.14 -0.15 0.04 0.02 -0.16 -0.16 -0.00 -0.05 -0.01 0.27 0.15 -0.05 -0.30 0.11 0.11 0.07 -0.09 0.06 -0.02 0.02 -0.03 0.02 0.01 -0.02 -0.07 0.08 -0.02 -0.47 0.50 -0.09 0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.01 -0.08 -0.06 0.04 -0.11 0.01 -0.01 0.04 0.01 -0.01 -0.01 0.02 -0.00 0.02 -0.01 -0.00 -0.00 -0.04 0.01 -0.20 0.05 -0.01 0.10 0.00 -0.04 0.02 0.42 -0.47 0.09 -0.00 -0.00 0.01 0.00 0.01 -0.03 -0.02 0.01 0.01 -0.01 -0.03 -0.01 0.02 0.04 0.02 0.11 -0.08 -0.06 -0.03 0.02 0.04 -0.15 -0.08 -0.06 0.00 -0.02 0.07 -0.00 0.04 0.02 0.24 -0.18 -0.11 0.03 0.06 0.09 -0.03 0.02 -0.02 -0.01 -0.02 0.02 -0.02 -0.02 -0.07 -0.01 0.00 -0.01 0.15 -0.03 0.41 -0.21 0.03 -0.33 -0.18 -0.05 -0.07 -0.00 -0.14 0.16 -0.02 0.10 -0.00 -0.39 -0.18 0.13 0.38 -0.11 -0.10 -0.03 0.01 -0.01 0.04 -0.00 0.03 0.06 -0.05 -0.01 -0.01 -0.01 0.02 0.03 -0.16 -0.01 -0.05 0.01 -0.09 -0.00 0.03 -0.01 0.15 -0.11 0.01 0.10 -0.05 0.13 -0.02 0.02 -0.03 -0.00 -0.02 0.01 0.01 -0.01 0.10 -0.00 0.00 -0.01 -0.23 -0.01 -0.54 0.10 -0.01 0.58 -0.11 -0.01 -0.06 -0.05 -0.01 0.05 -0.00 0.07 0.01 -0.26 -0.11 0.02 0.25 -0.07 -0.07 0.02 -0.02 -0.09 -0.03 0.18 0.10 0.02 -0.05 0.08 -0.06 -0.02 -0.04 -0.03 -0.01 -0.12 0.03 -0.10 -0.03 -0.01 0.00 -0.01 0.10 -0.04 0.37 -0.06 0.46 0.43 -0.05 0.02 -0.06 0.01 -0.06 0.01 0.05 0.05 -0.01 -0.00 0.02 -0.01 0.27 0.22 -0.07 0.11 -0.13 -0.00 -0.18 0.01 -0.07 -0.09 -0.14 0.08 0.00 -0.06 0.00 0.20 0.09 -0.02 -0.23 0.06 0.04 0.05 0.03 0.02 -0.00 -0.07 -0.09 0.02 -0.02 0.16 0.01 0.03 -0.06 0.13 0.19 0.06 -0.00 0.04 0.02 -0.00 -0.01 -0.02 0.22 -0.05 0.67 0.03 -0.19 -0.17 -0.05 0.01 -0.10 -0.01 -0.03 0.06 -0.03 0.00 0.01 0.00 0.01 -0.01 -0.13 -0.09 0.06 -0.03 0.04 -0.10 -0.34 -0.04 -0.15 0.23 0.04 -0.23 0.01 0.02 -0.00 -0.03 -0.03 0.09 0.07 -0.02 -0.07 0.02 0.01 -0.02 0.05 0.00 0.01 -0.00 -0.02 0.04 -0.01 -0.02 -0.01 0.43 0.44 0.17 -0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.04 -0.04 -0.16 -0.09 0.08 -0.35 -0.05 -0.02 -0.01 0.00 0.02 -0.01 -0.01 0.01 0.00 0.01 0.01 -0.00 -0.03 -0.00 0.01 0.01 0.00 0.02 -0.05 -0.04 -0.02 -0.39 -0.24 0.44 0.00 0.01 0.00 -0.02 -0.01 0.01 0.02 -0.01 -0.02 -0.01 -0.00 -0.02 0.05 -0.02 0.06 -0.01 0.04 0.01 0.00 -0.00 -0.01 -0.11 -0.15 -0.07 0.02 0.02 -0.01 0.01 -0.06 -0.01 0.01 0.03 0.04 -0.25 0.46 -0.17 0.00 -0.03 0.04 0.01 0.05 -0.05 -0.01 0.01 0.00 -0.01 -0.01 -0.00 -0.30 -0.24 0.11 0.52 -0.15 -0.15 -0.30 -0.16 -0.05 0.08 0.05 -0.10 -0.02 0.03 0.01 -0.12 -0.05 0.03 0.07 -0.02 -0.02 0.01 0.02 0.03 -0.00 0.05 -0.06 -0.02 0.04 -0.02 -0.01 -0.02 -0.02 -0.02 0.05 0.02 0.03 -0.01 -0.01 0.01 -0.04 -0.00 0.13 -0.06 -0.01 0.11 0.00 0.23 -0.00 0.03 -0.05 -0.02 -0.09 0.11 -0.03 0.02 0.01 -0.01 0.01 -0.02 -0.35 -0.24 0.10 0.43 -0.15 -0.18 0.56 0.25 0.11 -0.13 -0.09 0.13 -0.00 0.02 0.00 -0.07 -0.03 0.03 0.06 -0.02 -0.03 0.00 0.01 0.03 -0.04 0.05 -0.10 -0.03 -0.00 -0.02 -0.02 -0.02 0.01 0.18 0.20 0.11 0.01 -0.03 0.00 0.01 -0.03 -0.00 -0.11 0.05 -0.01 0.32 -0.29 0.57 0.06 -0.01 0.05 0.03 0.06 -0.08 -0.02 0.01 0.01 0.01 -0.01 0.03 -0.09 -0.04 0.01 0.22 -0.11 -0.10 -0.45 -0.19 -0.08 -0.09 -0.04 0.07 -0.00 0.01 0.00 -0.05 -0.02 0.01 0.04 -0.01 -0.01 -0.01 -0.01 -0.00 0.01 0.00 0.01 -0.14 0.09 0.00 0.01 -0.02 -0.01 -0.00 0.05 0.00 -0.01 -0.00 0.00 -0.03 -0.07 0.01 0.70 -0.53 -0.11 0.00 0.01 -0.02 0.06 -0.02 0.04 0.01 -0.00 0.00 0.00 0.04 0.00 -0.02 -0.01 -0.01 0.18 0.19 -0.05 -0.10 0.03 0.04 -0.07 -0.05 0.02 -0.01 0.01 -0.03 0.05 0.02 -0.01 0.10 0.05 -0.03 0.23 -0.07 -0.07 0.04 0.03 -0.01 0.01 -0.04 -0.00 -0.07 -0.04 -0.21 -0.00 0.02 0.06 0.06 0.04 -0.00 -0.01 0.01 0.00 0.02 0.00 0.01 0.03 0.12 0.86 -0.09 0.14 -0.06 0.10 0.01 0.06 0.01 -0.01 0.03 0.01 0.00 -0.00 -0.05 -0.01 -0.02 0.02 0.01 -0.01 -0.09 0.04 0.04 -0.01 -0.02 0.03 -0.17 -0.09 0.28 -0.01 -0.00 0.00 -0.06 -0.02 -0.04 -0.04 0.01 0.06 -0.02 -0.02 -0.02 0.01 -0.03 -0.02 -0.01 -0.04 -0.01 -0.03 -0.01 0.04 0.19 0.18 0.08 0.03 -0.01 -0.01 -0.01 0.22 0.01 0.30 -0.29 -0.14 -0.06 0.24 0.18 0.03 0.01 0.01 0.00 0.00 0.00 0.03 -0.04 -0.01 -0.01 -0.00 -0.00 -0.44 -0.43 0.13 -0.16 0.05 0.05 -0.08 -0.03 -0.01 0.11 0.06 -0.12 0.00 -0.07 -0.00 0.18 0.08 -0.07 -0.23 0.07 0.08 -0.01 0.02 0.05 0.02 -0.14 -0.11 0.03 0.02 0.01 -0.02 -0.02 0.00 0.08 0.10 0.10 -0.03 0.06 0.02 0.00 -0.06 -0.00 -0.07 0.07 -0.09 -0.17 0.69 0.53 -0.03 -0.00 -0.02 -0.02 0.00 0.01 0.03 0.01 -0.01 0.02 0.00 0.01 0.19 0.14 -0.07 -0.17 0.11 0.05 0.09 0.04 0.01 0.01 -0.03 -0.01 -0.01 0.02 0.00 -0.06 -0.03 0.03 0.03 -0.01 -0.02 -0.04 -0.06 -0.08 0.02 0.03 0.03 -0.02 -0.00 0.02 -0.04 -0.02 0.09 0.29 0.31 0.08 0.03 -0.03 -0.02 0.04 -0.10 -0.02 -0.35 0.15 -0.34 -0.02 0.05 -0.07 0.16 0.12 -0.03 0.07 -0.07 0.15 -0.00 0.07 0.00 -0.12 -0.02 -0.08 -0.07 0.01 0.04 -0.22 0.07 0.08 -0.21 -0.03 -0.14 0.28 0.18 -0.31 -0.01 0.03 0.01 -0.20 -0.12 0.07 -0.05 0.04 0.01 -0.06 -0.08 -0.09 0.02 0.04 0.02 0.05 0.04 -0.08 -0.05 0.00 0.13 0.41 0.40 0.14 -0.00 0.00 0.00 -0.01 -0.04 0.01 0.14 0.05 0.25 0.05 -0.04 -0.01 -0.11 -0.07 0.01 -0.04 0.01 -0.06 -0.02 -0.01 0.01 0.06 0.02 0.04 0.08 0.08 -0.03 0.13 -0.04 -0.03 0.30 0.08 0.12 0.38 0.23 -0.36 -0.00 0.02 -0.00 0.01 0.02 -0.02 0.11 -0.04 -0.02 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 -0.05 -0.01 -0.01 -0.01 0.02 0.06 0.05 0.01 -0.05 0.08 0.02 -0.10 0.07 0.04 -0.14 0.05 -0.08 0.00 0.05 -0.01 0.05 0.04 -0.01 0.02 -0.02 0.05 -0.05 -0.11 0.01 -0.04 -0.01 -0.03 0.29 0.18 -0.09 0.46 -0.09 -0.16 -0.08 -0.01 -0.05 0.02 0.01 -0.03 0.01 -0.02 -0.01 0.46 0.31 -0.14 0.39 -0.20 -0.13 0.00 0.00 0.01 -0.03 0.00 0.01 0.03 -0.00 -0.01 0.01 0.01 -0.01 -0.03 -0.04 -0.01 0.08 -0.06 -0.03 -0.07 -0.06 0.02 -0.14 0.12 0.07 -0.04 0.03 0.02 -0.01 -0.01 0.00 -0.00 0.01 -0.02 0.03 0.09 -0.01 0.01 0.00 0.01 -0.33 -0.20 0.10 -0.36 0.10 0.12 0.00 -0.00 0.01 -0.02 -0.01 0.03 -0.04 0.01 0.01 0.38 0.32 -0.12 0.49 -0.27 -0.17 -0.04 -0.02 0.01 -0.06 -0.03 0.01 0.04 -0.01 -0.02 0.05 0.03 -0.02 -0.02 -0.02 0.03 0.22 0.02 -0.07 -0.25 -0.01 0.09 -0.00 0.04 0.16 -0.00 0.04 0.25 -0.20 -0.11 0.01 0.40 0.18 0.07 -0.17 -0.05 0.05 -0.16 -0.04 -0.08 -0.04 0.10 0.02 -0.12 0.17 0.03 0.20 -0.01 0.13 -0.02 -0.01 0.07 0.26 0.03 -0.08 -0.17 -0.32 0.04 -0.19 0.30 0.08 -0.03 -0.01 -0.01 0.01 -0.02 -0.01 -0.02 0.02 0.01 0.02 0.02 -0.00 0.01 0.02 0.01 -0.22 -0.01 0.07 0.28 0.02 -0.09 0.16 -0.09 0.05 0.16 -0.22 0.13 -0.18 -0.09 -0.00 0.35 0.15 0.08 0.16 0.04 -0.05 -0.14 -0.03 -0.08 0.05 -0.08 -0.02 0.10 -0.15 -0.04 0.21 -0.01 0.10 0.02 -0.00 0.02 -0.27 -0.03 0.09 0.18 0.35 -0.06 0.20 -0.32 -0.07 0.15 0.13 -0.03 0.02 -0.00 -0.01 0.06 0.01 -0.03 -0.15 -0.12 0.08 -0.02 -0.04 -0.15 -0.31 -0.03 0.10 -0.29 -0.06 0.09 -0.10 0.10 -0.07 0.10 -0.25 -0.13 -0.02 -0.01 -0.00 0.04 0.01 0.02 0.35 0.13 -0.11 -0.02 -0.00 -0.01 -0.20 -0.35 0.05 0.12 -0.22 -0.04 0.04 0.01 0.02 0.02 -0.02 -0.17 0.20 0.01 -0.06 -0.09 -0.23 0.02 -0.12 0.20 0.05 0.35 0.30 -0.05 -0.07 -0.04 0.02 0.02 0.04 -0.01 -0.34 -0.26 0.16 -0.09 -0.17 -0.34 0.17 0.00 -0.06 0.13 0.02 -0.04 0.12 -0.07 -0.24 -0.10 -0.08 -0.15 -0.04 -0.03 0.01 0.04 0.04 -0.02 -0.17 -0.06 0.05 -0.00 -0.00 0.00 0.08 0.16 -0.01 -0.11 0.12 0.04 0.06 -0.00 0.03 0.03 -0.07 -0.36 -0.08 0.00 0.03 0.01 0.09 -0.01 0.05 -0.08 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.05 -0.07 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 0.56 0.80 -0.17 0.02 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 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.03 0.06 -0.03 -0.04 -0.04 0.00 0.00 -0.00 -0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.01 -0.07 -0.03 0.02 0.00 0.00 -0.00 0.00 0.00 0.00 -0.04 -0.01 0.10 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.85 0.40 -0.26 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 0.02 0.01 -0.05 -0.14 0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.01 -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 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.02 0.00 0.02 0.01 -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 0.07 -0.10 -0.03 0.01 0.04 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.06 -0.00 -0.02 -0.40 0.61 0.15 -0.27 -0.58 0.08 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.00 -0.04 0.01 0.04 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.08 -0.04 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 0.04 -0.06 -0.02 -0.00 0.00 -0.00 -0.48 0.66 0.19 -0.16 -0.48 0.03 0.00 0.00 -0.01 0.01 0.01 0.02 0.01 -0.00 -0.00 -0.06 0.08 0.02 -0.04 -0.08 0.01 0.02 0.01 -0.06 0.01 0.00 -0.00 0.00 0.00 -0.00 0.02 0.03 0.04 -0.27 -0.07 0.70 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.02 -0.03 0.01 -0.07 -0.04 0.02 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.05 0.07 0.02 0.02 0.06 -0.00 0.00 0.04 -0.06 -0.30 -0.35 -0.42 0.00 -0.00 -0.00 -0.01 0.01 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 -0.04 -0.01 0.11 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.04 -0.05 0.01 -0.02 -0.00 0.00 0.01 0.04 -0.07 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.05 -0.01 -0.04 -0.12 0.01 -0.05 -0.50 0.84 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 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 0.01 -0.03 -0.07 0.01 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.10 0.04 -0.03 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.03 -0.03 -0.01 0.00 0.00 0.00 -0.29 0.39 0.11 0.27 0.78 -0.04 -0.01 -0.07 0.12 0.07 0.08 0.09 0.00 -0.00 -0.00 -0.01 0.02 0.00 -0.01 -0.01 0.00 0.03 0.01 -0.05 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.04 -0.04 -0.04 -0.23 -0.06 0.58 0.00 0.01 -0.00 -0.00 0.00 0.00 0.03 0.04 -0.01 -0.06 -0.03 0.02 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.03 -0.03 -0.01 -0.03 -0.08 0.00 0.00 0.05 -0.08 0.36 0.43 0.51 -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 0.00 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 0.00 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 -0.10 -0.00 -0.36 0.52 0.13 0.33 0.67 -0.10 6 6 6 6 1 6 6 1 1 6 6 6 8 1 1 1 1 6 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 6 6 6 1 6 6 1 1 6 6 6 8 1 1 1 1 6 1 1 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 1.00783 1.00783 12.00000 12.00000 12.00000 15.99491 1.00783 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 145.06534 949.17951 1714.00232 1718.31423 0.99893 -0.0291 0.03601 -0.01611 0.51068 0.85962 0.0434 0.85928 -0.50966 asymmetric 1 0.09125 0.05053 0.05041 1.90137 1.05294 1.05030 417826.7 125.77 211.00 389.81 473.37 509.85 520.98 564.00 626.24 712.36 758.64 787.98 833.01 939.23 970.09 1045.33 1056.92 1094.66 1137.85 1178.82 1260.12 1271.33 1313.42 1348.05 1364.78 1402.52 1425.66 1432.27 1482.94 1510.97 1625.36 1704.01 1733.30 1767.71 1823.85 1859.65 1891.59 1910.80 1965.08 1979.52 2009.03 2075.23 2360.31 2369.53 2429.68 2460.05 4416.48 4470.27 4509.06 4522.15 4544.61 4553.34 4559.86 4582.78 4634.81 0.159142 0.167618 0.168562 0.126119 -461.224173 -461.215697 -461.214753 -461.257196 105.182 35.510 89.330 0.000 0.000 0.000 0.889 2.981 40.827 0.889 2.981 29.415 103.404 29.548 19.088 1 0.601 1.958 3.717 2 0.617 1.906 2.715 3 0.675 1.727 1.590 4 0.712 1.618 1.265 5 0.730 1.566 1.147 6 0.736 1.550 1.113 7 0.759 1.487 0.993 8 0.796 1.393 0.842 9 0.851 1.261 0.670 10 0.882 1.190 0.593 11 0.903 1.145 0.549 12 0.936 1.077 0.487 0.976019e-58 -58.010542 -133.574208 0.154717e+16 15.189539 34.975206 0.237456e-71 -71.624418 -164.921316 1 0.235304e+01 0.371629 0.855707 2 0.138400e+01 0.141136 0.324978 3 0.712981e+00 -0.146922 -0.338300 4 0.568257e+00 -0.245455 -0.565182 5 0.519166e+00 -0.284693 -0.655531 6 0.505479e+00 -0.296297 -0.682249 7 0.457329e+00 -0.339771 -0.782352 8 0.398662e+00 -0.399395 -0.919642 9 0.333388e+00 -0.477050 -1.098449 10 0.304076e+00 -0.517018 -1.190478 11 0.287181e+00 -0.541845 -1.247644 12 0.263464e+00 -0.579279 -1.333840 0.376412e+02 1.575663 3.628098 1 0.290557e+01 0.463232 1.066631 2 0.197155e+01 0.294808 0.678819 3 0.137083e+01 0.136983 0.315415 4 0.125691e+01 0.099305 0.228658 5 0.122079e+01 0.086640 0.199496 6 0.121099e+01 0.083141 0.191440 7 0.117761e+01 0.071000 0.163483 8 0.113948e+01 0.056706 0.130570 9 0.110096e+01 0.041770 0.096178 10 0.108520e+01 0.035511 0.081767 11 0.107660e+01 0.032056 0.073812 12 0.106517e+01 0.027417 0.063131 0.100000e+01 0.000000 0.000000 0.686751e+08 7.836799 18.044897 0.598517e+06 5.777077 13.302211 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3758 1.8146 -4.6369 8.0898 -89.7587 -68.8776 -76.4248 4.4505 -11.9594 1.0921 -11.4050 9.4761 1.9289 4.4505 -11.9594 1.0921 -44.0510 13.8561 -14.3497 -6.9908 4.6416 -26.4093 -6.6688 -1.6966 0.2784 -2.8679 -1207.5992 -477.1798 -475.4125 9.5140 -86.3708 19.7638 4.7996 -14.7010 5.6330 -243.7220 -295.8090 -162.5560 3.6802 -3.3100 8.4964 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -461.3833151 2.373E-9 1.992E-5 0.1591418 0.167618 -461.2156971 -461.2147529 -461.2571963 -8.3928547,2.0915595,6.3012953,7.9723398,5.2870855,-1.920911 C01 [X(C10H9O1)] -2.4988884 1.635097 1.1009084 -0.219084 -0.2387831 0.1543675 -0.1040175 0.2549657 -0.0456166 0.0664248 -0.2316013 -0.0840997 0.0950461 0.0938182 0.2374255 0.3476216 -0.2789332 -0.0529592 0.8191337 -0.1160715 -0.2884807 0.1772178 -0.0918821 -0.0690778 -0.0576793 0.1068423 -0.0923449 0.1028146 0.0096401 0.3683296 -0.1303738 0.1635543 0.1609196 0.0875315 0.1724936 -0.0154655 0.218731 0.1195979 -0.259003 0.1601909 -0.0582181 -0.0758039 -0.1363704 -0.1817844 -0.0452219 -0.10678 -0.0333527 0.1335327 0.3000624 0.1566032 -0.2537666 0.256038 -0.2083918 -0.2286753 -0.3820561 -0.1959102 0.1718067 0.7758514 0.2295984 -0.0250664 0.1890675 -0.0976727 -0.0431589 0.0405399 -0.0846233 0.1283368 -0.0712435 0.0016265 -0.1543995 -0.0174458 0.0471893 -0.0160443 -0.1361226 0.0034644 -0.1242916 -0.1898187 -0.0694223 -0.126706 -0.0270051 0.0308443 -0.0002829 -0.0745638 -0.0125319 0.0028667 -0.9246031 -0.0623499 -0.0845854 -0.1993376 -0.3501561 0.2623568 -0.3078943 0.3738061 -0.9325121 2.0619809 -0.7008681 0.6178758 -1.401528 0.6221737 0.2605033 0.1094183 0.3273215 0.7427781 -0.1725437 0.0661259 0.0683598 0.0417075 -0.1636582 -0.0218793 -0.0543928 -0.0446331 0.0054512 -2.2858684 0.5945506 -0.340326 1.2033382 -0.9171589 0.0475361 -0.0778107 -0.0769872 -0.623979 -0.0026558 -0.0874609 0.112649 -0.0849858 0.1195964 0.1042454 0.0794387 0.0816637 -0.0798041 0.067797 -0.0367947 -0.0357007 -0.0298452 0.1428384 0.0822344 -0.0985689 0.053714 -0.1755252 0.024917 0.0679831 -0.0696666 0.0602405 -0.0724701 -0.2906808 0.0295064 -0.2243081 0.0402645 0.0755517 0.0890349 -0.1040251 0.0779609 -0.1171135 0.078769 -0.0901058 0.0693782 0.1057461 -0.7343163 0.0110446 -0.0038287 -0.041343 -0.4379648 -0.1107529 -0.1189305 -0.1422266 0.0387423 -0.0264765 -0.0857156 0.0272102 -0.1312785 0.1711385 0.089559 0.1150986 0.1055711 -0.0694208 0.0183686 -0.0424448 -0.0358547 -0.0326697 0.1572215 0.0378784 -0.1338806 0.0180891 -0.1007386 231.2674377|16.5440057|137.038721|22.1232355|4.6486056|154.1803683 0.000002672 0.000037994 -0.000025237 0.000018623 -0.000016877 -0.000022312 0.000002505 -0.000037765 -0.000012476 -0.000014876 0.000001058 -0.000001412 0.000013746 -0.000008403 -0.000026318 -0.000041270 0.000001438 0.000010014 -0.000004281 0.000031346 -0.000021350 0.000014327 -0.000020498 -0.000006975 -0.000011783 0.000013892 0.000013564 0.000000771 -0.000015545 0.000026804 0.000002431 -0.000034806 0.000043195 -0.000002812 -0.000006029 0.000015247 0.000025392 -0.000019753 0.000020948 -0.000016679 0.000043511 0.000001998 -0.000012512 0.000034160 0.000009075 0.000002349 -0.000024633 0.000026662 0.000019709 -0.000013728 -0.000035625 0.000005225 0.000010243 -0.000006516 -0.000007178 0.000022906 -0.000001009 0.000003642 0.000001491 -0.000008276 136.1064 AuxInfo=1/0/N:18,12,6,1,4,10,7,2,3,11,13/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.1/rA:20C3CCC3HC3C3HHC3C3C3O1HHHHC3HH/rB:s1;;s1s3;s1;s2;s3;s3;s2;s3;s2s10;s6s7;s11;s12;s6;s10;s4;s7;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;