Gaussian 16 GINC-EXP-2-20 CROIX U-n ES64L-G16RevC.01 5-Jan-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 20 20 36 36 450 (5D, 7F) def2TZVPP 54 54 C1[X(C9H10O)] C1[X(C9H10O)] RPBE1PBE def2TZVPP FOpt # opt=(maxstep=10) freq pbe1pbe/def2tzvpp em=gd3bj scrf=(smd,solvent=thf) 124.0957 0 1 AuxInfo=1/0/N:2,1,3,5,6,9,4,8,7,20/CRV:1.3,2.3,4.3,5.3,9.3,10.1/rA:20C3C3CCC3C3C3CCHHHHHHHHHHO1/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s1;s5;s4;s8;s6;s2;s3;s9;s9;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_18372827/Gau-3937854.inp" -scrdir="/scratch/croix/job_18372827/" mem=16GB nprocshared=8 chk=U_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 U-n 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 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 2 4 10 3 15 8 16 19 5 9 12 6 11 7 14 8 20 9 13 17 18 1.3373 1.5119 1.0952 1.4999 1.0961 1.5381 1.1043 1.1064 1.512 1.5305 1.1017 1.3373 1.0952 1.4999 1.0961 1.538 1.43 1.5286 1.1014 1.1023 1.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 8 8 17 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 9 9 9 4 10 10 3 15 15 8 16 19 16 19 19 5 9 12 9 12 12 6 11 11 7 14 14 8 20 20 7 9 13 9 13 13 8 17 18 17 18 18 120.9908 120.4736 118.4959 123.4122 119.7187 116.8588 114.8063 109.557 107.9094 110.1611 109.193 104.7033 109.0777 109.4956 109.2151 109.4933 109.214 110.3241 120.9915 118.4936 120.4752 123.4136 119.7136 116.8623 114.8029 122.5985 122.5985 114.4017 109.3517 107.1059 109.3547 107.1098 109.3908 108.3928 109.9816 109.9832 110.4534 110.4486 107.5829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 4 4 10 10 2 2 2 10 10 10 1 1 1 15 15 15 2 2 2 16 16 16 19 19 19 1 1 9 9 12 12 1 1 1 5 5 5 12 12 12 4 4 11 11 5 5 14 14 6 6 6 20 20 20 3 3 3 7 7 7 13 13 13 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 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 3 15 3 15 5 9 12 5 9 12 8 16 19 8 16 19 7 9 13 7 9 13 7 9 13 6 11 6 11 6 11 8 17 18 8 17 18 8 17 18 7 14 7 14 8 20 8 20 3 9 13 3 9 13 4 17 18 4 17 18 4 17 18 -1.5529 179.654 -179.2265 1.9804 -90.3245 29.4776 150.3804 87.394 -152.8039 -31.901 4.3885 128.939 -117.6157 -176.7864 -52.236 61.2094 88.0129 -35.0147 -153.4563 -36.2188 -159.2464 82.312 -150.6816 86.2908 -32.1508 90.3281 -87.3932 -29.4754 152.8033 -150.3762 31.9025 -59.7758 179.377 61.0665 59.771 -61.0762 -179.3866 179.9962 59.149 -59.1615 1.5578 -179.6582 179.2341 -1.9818 -4.3983 175.6017 176.7855 -3.2145 -88.0025 35.0235 153.469 91.9975 -144.9765 -26.531 62.9864 -176.459 -57.5673 -62.9911 57.5635 176.4553 179.9945 -59.451 59.4408 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 510 A 450 A 680 510 511.4138594597 20 1.00e+00 60 F Berny optimization. local minimum Step number 10 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00763 0.01108 0.01290 0.01302 0.01411 0.01810 0.01975 0.02546 0.03402 0.04113 0.04558 0.04942 0.05040 0.05128 0.05503 0.05944 0.06100 0.07146 0.07572 0.08098 0.08731 0.09689 0.10741 0.15582 0.15863 0.15978 0.15990 0.16697 0.17732 0.20479 0.21555 0.24673 0.25162 0.27117 0.27642 0.28005 0.29879 0.30518 0.31157 0.31837 0.33050 0.33216 0.33450 0.33470 0.33557 0.33648 0.34130 0.34188 0.34206 0.35412 0.53982 0.55238 0.78235 -6.07914358e-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 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 D62 D63 2.51114 2.85478 2.05014 2.82589 2.05251 2.90491 2.06845 2.07167 2.83886 2.87899 2.06311 2.52591 2.05220 2.77270 2.04904 2.87061 2.30086 2.87580 2.06232 2.06458 2.06484 2.11465 2.10717 2.06087 2.15843 2.08896 2.03577 1.98942 1.91674 1.89419 1.92746 1.89205 1.83725 1.88548 1.91751 1.91069 1.90900 1.90561 1.93483 2.12625 2.06081 2.09539 2.11803 2.12667 2.03756 2.05009 2.11875 2.11412 1.93190 1.91508 1.89319 1.93033 1.84820 1.94408 1.88511 1.91953 1.92195 1.92964 1.92359 1.88432 -0.01442 3.13541 -3.12167 0.02817 -1.59220 0.48909 2.61767 1.51593 -2.68597 -0.55739 0.09083 2.26398 -2.01936 -3.05878 -0.88562 1.11422 1.49611 -0.63915 -2.76647 -0.67130 -2.80655 1.34931 -2.67570 1.47223 -0.65509 1.55429 -1.54603 -0.53239 2.65048 -2.65235 0.53051 -1.02476 -3.13206 1.07661 1.04207 -1.06523 -3.13975 -3.13889 1.03699 -1.03753 -0.02957 -3.12344 3.06995 -0.02392 0.05680 -3.06217 -3.13018 0.03403 -1.64182 0.48451 2.59293 1.47722 -2.67964 -0.57122 1.11177 -3.07044 -0.98857 -1.02442 1.07656 -3.12476 -3.07480 -0.97382 1.10804 -0.00001 -0.00003 -0.00000 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00002 -0.00004 0.00002 -0.00001 -0.00001 -0.00001 0.00001 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 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 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 0.00000 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 -0.00002 -0.00006 -0.00003 -0.00001 -0.00005 -0.00009 -0.00002 -0.00005 0.00000 0.00002 -0.00003 -0.00009 -0.00005 0.00007 -0.00000 -0.00001 -0.00008 0.00008 0.00001 -0.00002 -0.00007 0.00010 -0.00003 -0.00007 -0.00006 -0.00001 0.00007 0.00001 -0.00011 0.00014 0.00008 -0.00018 0.00007 0.00003 0.00004 -0.00006 -0.00013 0.00006 0.00006 -0.00004 0.00010 -0.00006 0.00003 -0.00005 0.00001 0.00001 -0.00009 0.00006 0.00000 -0.00003 0.00010 -0.00006 -0.00011 0.00009 0.00003 -0.00010 0.00013 -0.00003 -0.00006 0.00003 0.00022 -0.00009 0.00015 -0.00016 -0.00027 -0.00038 -0.00033 -0.00020 -0.00032 -0.00026 0.00010 0.00012 0.00022 0.00040 0.00042 0.00052 -0.00028 -0.00019 -0.00035 -0.00020 -0.00011 -0.00027 -0.00022 -0.00013 -0.00029 -0.00029 -0.00035 -0.00029 -0.00035 -0.00032 -0.00037 0.00028 0.00036 0.00030 0.00027 0.00034 0.00029 0.00030 0.00037 0.00032 0.00002 0.00007 0.00008 0.00013 0.00033 0.00029 0.00029 0.00025 -0.00032 -0.00039 -0.00039 -0.00028 -0.00035 -0.00035 0.00001 -0.00011 -0.00013 0.00007 -0.00005 -0.00007 0.00018 0.00006 0.00004 -0.00001 -0.00005 0.00003 0.00003 0.00002 -0.00003 0.00002 0.00001 0.00004 -0.00002 0.00001 0.00007 0.00004 -0.00003 -0.00002 -0.00003 0.00005 0.00003 -0.00002 -0.00002 0.00004 0.00001 0.00002 -0.00004 0.00003 -0.00000 -0.00003 -0.00006 0.00005 0.00002 -0.00007 0.00009 -0.00003 0.00003 -0.00004 -0.00001 0.00005 0.00001 -0.00003 -0.00005 0.00003 0.00002 -0.00001 0.00013 -0.00011 0.00005 0.00001 -0.00006 0.00003 0.00001 -0.00001 -0.00001 0.00004 -0.00006 -0.00001 0.00010 -0.00006 -0.00004 -0.00003 0.00005 0.00008 -0.00008 0.00033 0.00017 -0.00007 -0.00002 -0.00008 -0.00031 -0.00026 -0.00033 -0.00008 -0.00017 -0.00017 0.00008 -0.00002 -0.00001 0.00003 0.00001 0.00009 0.00007 0.00005 0.00013 0.00009 0.00007 0.00015 -0.00006 -0.00012 -0.00006 -0.00011 -0.00005 -0.00011 -0.00004 -0.00004 -0.00013 -0.00000 -0.00000 -0.00009 0.00001 0.00002 -0.00007 0.00010 -0.00005 0.00015 0.00001 -0.00009 -0.00010 0.00005 0.00004 0.00000 0.00003 -0.00002 0.00001 0.00004 -0.00002 0.00007 0.00016 0.00017 0.00003 0.00012 0.00014 0.00002 0.00011 0.00013 -0.00002 -0.00011 -0.00000 0.00002 -0.00003 -0.00012 0.00000 -0.00004 0.00005 -0.00001 -0.00003 -0.00003 -0.00001 0.00004 -0.00003 -0.00004 -0.00004 0.00011 -0.00002 -0.00003 -0.00002 0.00012 -0.00001 -0.00011 -0.00003 -0.00001 0.00004 -0.00005 -0.00006 0.00017 0.00000 -0.00009 0.00004 0.00006 0.00000 -0.00007 -0.00008 0.00007 0.00002 -0.00009 0.00013 -0.00004 0.00003 0.00008 -0.00011 0.00007 -0.00007 0.00000 0.00003 -0.00002 0.00009 -0.00006 -0.00006 0.00002 0.00002 -0.00001 0.00007 -0.00007 -0.00010 0.00008 0.00030 -0.00018 0.00048 0.00001 -0.00034 -0.00040 -0.00041 -0.00051 -0.00057 -0.00059 0.00002 -0.00006 0.00005 0.00048 0.00040 0.00051 -0.00025 -0.00018 -0.00026 -0.00014 -0.00007 -0.00014 -0.00013 -0.00006 -0.00014 -0.00035 -0.00047 -0.00034 -0.00046 -0.00037 -0.00048 0.00024 0.00032 0.00017 0.00027 0.00034 0.00020 0.00031 0.00039 0.00024 0.00012 0.00003 0.00024 0.00015 0.00024 0.00020 0.00034 0.00029 -0.00032 -0.00036 -0.00041 -0.00027 -0.00032 -0.00036 0.00009 0.00005 0.00005 0.00010 0.00007 0.00006 0.00021 0.00017 0.00017 2.51112 2.85466 2.05014 2.82591 2.05248 2.90479 2.06845 2.07163 2.83891 2.87898 2.06309 2.52588 2.05219 2.77274 2.04901 2.87057 2.30082 2.87591 2.06231 2.06454 2.06482 2.11477 2.10716 2.06076 2.15840 2.08895 2.03581 1.98937 1.91668 1.89436 1.92747 1.89196 1.83729 1.88554 1.91751 1.91061 1.90892 1.90568 1.93485 2.12616 2.06094 2.09535 2.11806 2.12675 2.03745 2.05016 2.11868 2.11412 1.93193 1.91507 1.89329 1.93027 1.84813 1.94410 1.88513 1.91953 1.92202 1.92957 1.92349 1.88440 -0.01413 3.13524 -3.12119 0.02817 -1.59254 0.48869 2.61726 1.51542 -2.68654 -0.55797 0.09085 2.26392 -2.01931 -3.05830 -0.88522 1.11473 1.49586 -0.63933 -2.76672 -0.67143 -2.80662 1.34917 -2.67583 1.47217 -0.65523 1.55394 -1.54650 -0.53273 2.65002 -2.65272 0.53003 -1.02452 -3.13174 1.07678 1.04234 -1.06489 -3.13955 -3.13858 1.03738 -1.03728 -0.02945 -3.12341 3.07019 -0.02377 0.05705 -3.06197 -3.12985 0.03432 -1.64214 0.48415 2.59252 1.47694 -2.67996 -0.57158 1.11186 -3.07038 -0.98852 -1.02432 1.07662 -3.12470 -3.07460 -0.97365 1.10821 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.001010 0.000259 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.997317e-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 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 2 4 10 3 15 8 16 19 5 9 12 6 11 7 14 8 20 9 13 17 18 1.3288 1.5107 1.0849 1.4954 1.0861 1.5372 1.0946 1.0963 1.5023 1.5235 1.0918 1.3367 1.086 1.4673 1.0843 1.5191 1.2176 1.5218 1.0913 1.0925 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 8 8 17 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 9 9 9 4 10 10 3 15 15 8 16 19 16 19 19 5 9 12 9 12 12 6 11 11 7 14 14 8 20 20 7 9 13 9 13 13 8 17 18 17 18 18 121.1606 120.7322 118.0791 123.6688 119.6886 116.6411 113.9854 109.8213 108.5291 110.4355 108.4063 105.2669 108.03 109.8653 109.4742 109.3776 109.1835 110.8574 121.8252 118.0755 120.057 121.3542 121.8491 116.7437 117.4614 121.3955 121.1301 110.69 109.7263 108.4719 110.5997 105.8939 111.3877 108.0088 109.9811 110.1196 110.5601 110.2136 107.9634 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 4 4 10 10 2 2 2 10 10 10 1 1 1 15 15 15 2 2 2 16 16 16 19 19 19 1 1 9 9 12 12 1 1 1 5 5 5 12 12 12 4 4 11 11 5 5 14 14 6 6 6 20 20 20 3 3 3 7 7 7 13 13 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 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 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 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 3 15 3 15 5 9 12 5 9 12 8 16 19 8 16 19 7 9 13 7 9 13 7 9 13 6 11 6 11 6 11 8 17 18 8 17 18 8 17 18 7 14 7 14 8 20 8 20 3 9 13 3 9 13 4 17 18 4 17 18 4 17 -0.8263 179.646 -178.8583 1.6139 -91.2265 28.0227 149.9814 86.8563 -153.8945 -31.9358 5.2039 129.7165 -115.7008 -175.255 -50.7425 63.8402 85.7207 -36.6206 -158.5069 -38.4625 -160.8038 77.3099 -153.3062 84.3526 -37.5338 89.0543 -88.5811 -30.5035 151.8611 -151.9687 30.3959 -58.7142 -179.4537 61.6852 59.7063 -61.0331 -179.8943 -179.8453 59.4152 -59.4459 -1.6942 -178.9598 175.8953 -1.3703 3.2546 -175.4494 -179.3462 1.9498 -94.0694 27.7602 148.5639 84.6383 -153.5321 -32.7284 63.6997 -175.923 -56.6408 -58.6952 61.6821 -179.0357 -176.1732 -55.7959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.0957 AuxInfo=1/0/N:2,1,3,5,6,9,4,8,7,20/CRV:1.3,2.3,4.3,5.3,9.3,10.1/rA:20C3C3CCC3C3C3CCHHHHHHHHHHO1/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s1;s5;s4;s8;s6;s2;s3;s9;s9;s3;s7;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.337255 0.000000 2.499411 1.499931 0.000000 1.511940 2.481193 2.942235 0.000000 2.463002 3.261264 3.551764 1.511970 0.000000 3.261321 3.592263 3.396703 2.481244 1.337274 0.000000 3.551930 3.396877 2.585671 2.942311 2.499430 1.499916 0.000000 2.896742 2.559544 1.538070 2.480971 2.896662 2.559428 1.538005 0.000000 2.484516 2.804815 2.502063 1.530473 2.484506 2.804804 2.502057 1.528576 0.000000 1.095242 2.115028 3.494737 2.250688 3.039310 4.024515 4.544461 3.990273 3.457833 0.000000 3.039281 4.024436 4.544288 2.250689 1.095240 2.115060 3.494758 3.990192 3.457808 3.263401 0.000000 2.143875 3.322563 3.934676 1.101723 2.143887 3.322585 3.934704 3.450585 2.174269 2.460587 2.460567 0.000000 3.895701 3.425348 2.138995 3.443404 3.895691 3.425332 2.138990 1.101399 2.160450 4.987961 4.987949 4.300091 0.000000 4.203629 4.526997 4.338485 3.482022 2.107762 1.096057 2.221882 3.550027 3.876019 4.843740 2.436253 4.214702 4.315188 0.000000 2.107798 1.096055 2.221854 3.482004 4.203580 4.526973 4.338622 3.550108 3.876037 2.436291 4.843679 4.214738 4.315152 5.370501 0.000000 3.252650 2.139643 1.104261 3.772675 4.036318 3.592967 2.686420 2.180783 3.439770 4.154569 4.982860 4.829514 2.630607 4.340610 2.526813 0.000000 3.445845 3.883282 3.469511 2.170351 2.737278 2.947873 2.727262 2.174679 1.102308 4.337701 3.607026 2.507212 2.500234 3.885773 4.965117 4.305336 0.000000 2.737248 2.947791 2.727198 2.170371 3.445861 3.883257 3.469448 2.174618 1.102308 3.607035 4.337723 2.507316 2.500096 4.965091 3.885708 3.795960 1.778843 0.000000 3.175296 2.120060 1.106428 3.666624 4.515297 4.418719 3.470331 2.169967 2.962585 4.094132 5.515093 4.522256 2.300324 5.384987 2.554774 1.750368 3.901092 2.788349 0.000000 4.908221 4.550921 3.492435 4.370974 3.797295 2.570166 1.430000 2.603873 3.781692 5.895117 4.683849 5.345502 2.687011 2.775542 5.365666 3.221848 3.839819 4.661305 4.222405 0.000000 C9H10O 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 0 124.0957 AuxInfo=1/0/N:2,1,3,5,6,9,4,8,7,20/CRV:1.3,2.3,4.3,5.3,9.3,10.1/rA:20C3C3CCC3C3C3CCHHHHHHHHHHO1/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s1;s5;s4;s8;s6;s2;s3;s9;s9;s3;s7;/rC:;;;;;;;;;;;;;;;;;;;; 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0.000000 1.328838 0.000000 2.491048 1.495395 0.000000 1.510682 2.474962 2.940008 0.000000 2.437991 3.239759 3.543574 1.502261 0.000000 3.233189 3.568229 3.395555 2.482176 1.336655 0.000000 3.445645 3.284577 2.514082 2.892629 2.445488 1.467250 0.000000 2.874756 2.543249 1.537212 2.463837 2.871561 2.552651 1.519059 0.000000 2.483415 2.801071 2.501619 1.523494 2.469120 2.810855 2.500026 1.521807 0.000000 1.084887 2.101481 3.477884 2.236512 2.998087 3.975233 4.418188 3.957134 3.446603 0.000000 3.011405 4.001163 4.531595 2.229743 1.085980 2.102399 3.434209 3.956078 3.428834 3.220090 0.000000 2.138638 3.308237 3.923457 1.091752 2.127573 3.317237 3.892871 3.430098 2.167338 2.448080 2.429776 0.000000 3.894166 3.431380 2.148744 3.433039 3.845266 3.369179 2.099179 1.091335 2.172146 4.977957 4.927044 4.296412 0.000000 4.169179 4.488903 4.317146 3.481942 2.119421 1.084304 2.181831 3.523834 3.870759 4.790533 2.452923 4.214480 4.226632 0.000000 2.091702 1.086143 2.207375 3.466316 4.168609 4.483628 4.204029 3.525726 3.865038 2.421364 4.808905 4.192972 4.318064 5.310534 0.000000 3.242795 2.131752 1.094578 3.774492 4.041219 3.601658 2.611753 2.176255 3.434965 4.136157 4.988011 4.820034 2.605379 4.328764 2.505388 0.000000 3.435006 3.868508 3.459846 2.156889 2.718537 2.954947 2.764361 2.162705 1.092526 4.317268 3.572110 2.500550 2.493258 3.885830 4.942723 4.292562 0.000000 2.740358 2.942427 2.713140 2.158747 3.423211 3.877813 3.451420 2.158449 1.092667 3.607686 4.303226 2.502899 2.536030 4.948602 3.879161 3.772081 1.767448 0.000000 3.155862 2.116597 1.096281 3.635614 4.482249 4.400407 3.405813 2.151530 2.930272 4.073012 5.476943 4.482331 2.326992 5.348682 2.562386 1.741227 3.859991 2.743269 0.000000 4.549829 4.176960 3.181048 4.108865 3.545646 2.344478 1.217562 2.387964 3.602375 5.509782 4.438493 5.107677 2.517360 2.590665 4.960481 2.897395 3.757514 4.474041 3.959495 0.000000 C9H10O 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 0 124.0957 AuxInfo=1/0/N:2,1,3,5,6,9,4,8,7,20/CRV:1.3,2.3,4.3,5.3,9.3,10.1/rA:20C3C3CCC3C3C3CCHHHHHHHHHHO1/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s1;s5;s4;s8;s6;s2;s3;s9;s9;s3;s7;/rC:;;;;;;;;;;;;;;;;;;;; 2.1271008 1.5014933 1.1723289 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 8 0.003631706 -0.001983115 -0.006799877 -0.001456126 0.005693271 0.001120540 0.002827292 -0.003100555 -0.009798916 -0.001968872 0.004076482 0.005340158 0.012256983 0.000289976 0.005139849 -0.013876826 -0.034521805 -0.006091836 -0.056820657 -0.092343629 -0.036791578 -0.011480307 -0.014693599 0.005008924 -0.003702380 0.003632286 0.003040102 -0.002886349 -0.005939727 0.002337416 0.002223454 -0.006668766 0.001092577 -0.000445477 -0.004831398 -0.003838870 -0.002543933 0.004130939 -0.005050681 0.006026984 -0.002446564 0.004580357 -0.005527233 -0.000554317 0.004022221 0.000924004 0.003415036 0.004414270 0.004946548 -0.000044014 -0.003887224 -0.004669882 -0.001049881 -0.005002404 -0.006632386 0.002602038 -0.001582290 0.079173456 0.144337342 0.042747262 0.144337342 0.027318366 8 -423.863437495 PT13869.800S Thu Jan 5 13:50:55 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 C C C C C H H H H H H H H H H O -0.251654 -0.214838 -0.073859 0.200609 -0.110725 -0.220279 0.169077 0.134730 -0.208728 0.127293 0.145814 0.083386 0.063427 0.123037 0.120548 0.088194 0.094378 0.088211 0.098538 -0.457158 -0.00000 -19.18554 -10.29998 -10.24555 -10.23410 -10.22588 -10.22361 -10.22078 -10.22021 -10.21925 -10.21713 -1.06324 -0.89247 -0.81432 -0.78527 -0.75693 -0.67610 -0.63986 -0.60371 -0.56380 -0.52707 -0.48839 -0.47472 -0.47188 -0.44631 -0.43202 -0.42982 -0.41827 -0.40775 -0.38867 -0.38336 -0.35616 -0.32745 -0.32063 -0.28726 -0.25765 -0.25329 -0.05298 0.02080 0.04835 0.06784 0.07633 0.09058 0.09880 0.10515 0.11002 0.12130 0.12783 0.13871 0.14693 0.16120 0.17667 0.18527 0.20095 0.20785 0.21592 0.22255 0.23296 0.24322 0.24723 0.25140 0.27035 0.27367 0.29192 0.30145 0.30858 0.31664 0.33741 0.34234 0.35442 0.36548 0.37287 0.38307 0.38642 0.39671 0.40553 0.41344 0.42167 0.42328 0.42492 0.43048 0.43562 0.44271 0.44402 0.44888 0.46162 0.46742 0.47227 0.48259 0.48841 0.48988 0.50697 0.52712 0.53406 0.55867 0.56434 0.56968 0.58739 0.58964 0.60933 0.61991 0.63883 0.65562 0.66823 0.67204 0.69791 0.70930 0.72483 0.75078 0.75785 0.77021 0.79497 0.81702 0.81967 0.83459 0.85144 0.85962 0.86734 0.87985 0.89287 0.89324 0.91776 0.93452 0.93877 0.95172 0.97615 0.98336 0.99445 0.99886 1.00747 1.03357 1.04139 1.04994 1.06109 1.07079 1.08452 1.10065 1.11502 1.12885 1.13447 1.15079 1.16126 1.17869 1.19188 1.19747 1.20951 1.22260 1.22742 1.23530 1.25612 1.25883 1.27180 1.27459 1.30074 1.31059 1.31946 1.33480 1.35384 1.36770 1.37717 1.40179 1.40816 1.42329 1.42685 1.44111 1.44869 1.45267 1.46049 1.46932 1.47631 1.48354 1.50497 1.51177 1.51686 1.53066 1.54167 1.57377 1.58604 1.60474 1.61205 1.63329 1.65881 1.68412 1.69053 1.69330 1.69926 1.70829 1.75127 1.77287 1.78524 1.79979 1.81687 1.83002 1.85087 1.86761 1.90490 1.91322 1.95034 1.99219 2.00359 2.02495 2.03129 2.04716 2.07586 2.09188 2.11383 2.12414 2.15716 2.16341 2.19974 2.22710 2.26398 2.28662 2.30165 2.32123 2.35426 2.38379 2.40040 2.42107 2.44405 2.47320 2.49053 2.51193 2.51773 2.52953 2.54851 2.58475 2.60650 2.64440 2.65161 2.66865 2.69199 2.70371 2.71506 2.73907 2.74757 2.76965 2.79032 2.79522 2.80411 2.81191 2.82538 2.83551 2.86212 2.86864 2.88928 2.90312 2.92029 2.92660 2.94248 2.94550 2.97193 2.99123 3.00604 3.01346 3.03407 3.04898 3.06215 3.06876 3.07710 3.09163 3.10528 3.10927 3.12248 3.12915 3.13574 3.16097 3.16327 3.18809 3.19483 3.20553 3.22055 3.22228 3.23550 3.24170 3.25793 3.27574 3.28670 3.28780 3.30417 3.31545 3.34208 3.35392 3.35647 3.37733 3.38885 3.39843 3.40674 3.40916 3.41852 3.42340 3.45387 3.47408 3.48240 3.49694 3.50922 3.52585 3.52918 3.54145 3.55081 3.56536 3.57957 3.58947 3.60668 3.61969 3.63697 3.64484 3.66276 3.67093 3.68776 3.70447 3.70852 3.72170 3.74764 3.76203 3.78594 3.79065 3.79970 3.81342 3.81989 3.84287 3.85443 3.85851 3.88734 3.89441 3.89863 3.92281 3.93547 3.96009 3.97055 3.98345 3.99309 4.00665 4.02017 4.02945 4.05656 4.06221 4.06764 4.07559 4.09345 4.11274 4.11804 4.12252 4.14445 4.16717 4.18679 4.19583 4.19895 4.22678 4.23077 4.24973 4.26299 4.27066 4.29855 4.31376 4.33496 4.34553 4.35008 4.37440 4.38003 4.38721 4.40266 4.42000 4.43274 4.45369 4.46440 4.48614 4.49944 4.52332 4.54979 4.56553 4.57807 4.59750 4.61649 4.62982 4.66559 4.67757 4.69286 4.71537 4.73198 4.75941 4.76984 4.77701 4.80028 4.82454 4.86953 4.88431 4.90307 4.90382 4.92759 4.94746 4.96866 4.98953 4.99501 5.02901 5.04738 5.05991 5.09503 5.12129 5.14998 5.15626 5.16528 5.18448 5.20094 5.22038 5.22495 5.23759 5.28080 5.29308 5.30916 5.32939 5.37055 5.38199 5.44945 5.46254 5.47035 5.48466 5.51572 5.57013 5.57165 5.59766 5.61157 5.63039 5.64047 5.68693 5.71683 5.75576 5.77935 5.79392 5.82015 5.88440 6.13190 6.20192 6.21982 6.44608 6.46429 6.67299 6.78099 6.86456 7.11788 7.15317 22.81646 22.97749 23.28271 23.31298 23.37926 23.52805 23.59619 23.62385 23.74870 44.07621 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 C C C C C H H H H H H H H H H O -0.255144 -0.216791 -0.080301 0.212801 -0.137135 -0.237265 0.154193 0.128823 -0.209554 0.125608 0.137168 0.081217 0.060416 0.118047 0.118007 0.085819 0.087834 0.079994 0.092913 -0.346649 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2448 1.3941 0.9905 4.5764 -69.4248 -52.7787 -57.7675 -1.4321 -2.0049 -1.0607 -9.4345 7.2117 2.2228 -1.4321 -2.0049 -1.0607 29.7671 2.2708 4.2959 4.0650 12.8228 1.1939 -1.3159 -2.4534 -4.4689 3.8669 -836.0420 -502.0411 -281.2597 -7.9655 -20.7192 7.2539 -11.2032 1.7007 3.1917 -207.3633 -160.7706 -126.3699 -3.3635 2.0151 -1.5224 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -423.8634375 3.508E-9 1.519E-5 -0.3344394,-0.6014822,0.9359215,-5.9660882,-1.5726928,-2.3610815 C01 [X(C9H10O1)] 0.844073 1.4462534 0.6615463 -0.000014328 -0.000027546 0.000014636 0.000013917 0.000020503 0.000006802 -0.000005661 0.000001724 0.000016394 0.000020662 0.000010486 -0.000009529 -0.000005184 0.000001614 -0.000007452 -0.000002948 0.000023273 -0.000007302 -0.000000964 -0.000030215 0.000012183 0.000030428 -0.000046159 -0.000022685 -0.000009212 0.000043937 0.000021394 -0.000013781 0.000000645 -0.000009279 -0.000011932 -0.000010964 -0.000000415 0.000007083 -0.000002372 -0.000010563 -0.000006298 0.000006907 -0.000000402 0.000007812 -0.000018990 0.000004852 -0.000010867 0.000000785 0.000000859 -0.000000479 0.000000556 -0.000001152 0.000003833 -0.000003094 -0.000013378 -0.000000058 -0.000002341 -0.000009282 -0.000016295 0.000000477 0.000000190 0.000014272 0.000030774 0.000014130 124.0957 AuxInfo=1/0/N:2,1,3,5,6,9,4,8,7,20/CRV:1.3,2.3,4.3,5.3,9.3,10.1/rA:20C3C3CCC3C3C3CCHHHHHHHHHHO1/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s1;s5;s4;s8;s6;s2;s3;s9;s9;s3;s7;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-EXP-2-20 CROIX U-n ES64L-G16RevC.01 54 C1[X(C9H10O)] 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 0 124.0957 AuxInfo=1/0/N:2,1,3,5,6,9,4,8,7,20/CRV:1.3,2.3,4.3,5.3,9.3,10.1/rA:20C3C3CCC3C3C3CCHHHHHHHHHHO1/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s1;s5;s4;s8;s6;s2;s3;s9;s9;s3;s7;/rC:;;;;;;;;;;;;;;;;;;;; U-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 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 2 4 10 3 15 8 16 19 5 9 12 6 11 7 14 8 20 9 13 17 18 1.3288 1.5107 1.0849 1.4954 1.0861 1.5372 1.0946 1.0963 1.5023 1.5235 1.0918 1.3367 1.086 1.4673 1.0843 1.5191 1.2176 1.5218 1.0913 1.0925 1.0927 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 8 8 17 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 9 9 9 4 10 10 3 15 15 8 16 19 16 19 19 5 9 12 9 12 12 6 11 11 7 14 14 8 20 20 7 9 13 9 13 13 8 17 18 17 18 18 121.1606 120.7322 118.0791 123.6688 119.6886 116.6411 113.9854 109.8213 108.5291 110.4355 108.4063 105.2669 108.03 109.8653 109.4742 109.3776 109.1835 110.8574 121.8252 118.0755 120.057 121.3542 121.8491 116.7437 117.4614 121.3955 121.1301 110.69 109.7263 108.4719 110.5997 105.8939 111.3877 108.0088 109.9811 110.1196 110.5601 110.2136 107.9634 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 4 4 10 10 2 2 2 10 10 10 1 1 1 15 15 15 2 2 2 16 16 16 19 19 19 1 1 9 9 12 12 1 1 1 5 5 5 12 12 12 4 4 11 11 5 5 14 14 6 6 6 20 20 20 3 3 3 7 7 7 13 13 13 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 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 3 15 3 15 5 9 12 5 9 12 8 16 19 8 16 19 7 9 13 7 9 13 7 9 13 6 11 6 11 6 11 8 17 18 8 17 18 8 17 18 7 14 7 14 8 20 8 20 3 9 13 3 9 13 4 17 18 4 17 18 4 17 18 -0.8263 179.646 -178.8583 1.6139 -91.2265 28.0227 149.9814 86.8563 -153.8945 -31.9358 5.2039 129.7165 -115.7008 -175.255 -50.7425 63.8402 85.7207 -36.6206 -158.5069 -38.4625 -160.8038 77.3099 -153.3062 84.3526 -37.5338 89.0543 -88.5811 -30.5035 151.8611 -151.9687 30.3959 -58.7142 -179.4537 61.6852 59.7063 -61.0331 -179.8943 -179.8453 59.4152 -59.4459 -1.6942 -178.9598 175.8953 -1.3703 3.2546 -175.4494 -179.3462 1.9498 -94.0694 27.7602 148.5639 84.6383 -153.5321 -32.7284 63.6997 -175.923 -56.6408 -58.6952 61.6821 -179.0357 -176.1732 -55.7959 63.4863 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00182 0.00576 0.00861 0.01011 0.01182 0.01700 0.01785 0.02004 0.02636 0.03117 0.03740 0.03822 0.03940 0.04110 0.04251 0.04443 0.04888 0.06017 0.06162 0.06571 0.07096 0.07624 0.07873 0.09276 0.10434 0.11157 0.11568 0.11849 0.14929 0.16661 0.17617 0.19057 0.20842 0.22698 0.24463 0.24726 0.26458 0.28331 0.28589 0.31031 0.31374 0.32765 0.33490 0.33765 0.33885 0.33961 0.34224 0.35544 0.35671 0.35782 0.36103 0.54468 0.57820 0.81936 Angle between quadratic step and forces= 71.38 degrees. 1 2 0.00028420 0.00000006 0.00000005 0.00000001 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 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 D62 D63 2.51114 2.85478 2.05014 2.82589 2.05251 2.90491 2.06845 2.07167 2.83886 2.87899 2.06311 2.52591 2.05220 2.77270 2.04904 2.87061 2.30086 2.87580 2.06232 2.06458 2.06484 2.11465 2.10717 2.06087 2.15843 2.08896 2.03577 1.98942 1.91674 1.89419 1.92746 1.89205 1.83725 1.88548 1.91751 1.91069 1.90900 1.90561 1.93483 2.12625 2.06081 2.09539 2.11803 2.12667 2.03756 2.05009 2.11875 2.11412 1.93190 1.91508 1.89319 1.93033 1.84820 1.94408 1.88511 1.91953 1.92195 1.92964 1.92359 1.88432 -0.01442 3.13541 -3.12167 0.02817 -1.59220 0.48909 2.61767 1.51593 -2.68597 -0.55739 0.09083 2.26398 -2.01936 -3.05878 -0.88562 1.11422 1.49611 -0.63915 -2.76647 -0.67130 -2.80655 1.34931 -2.67570 1.47223 -0.65509 1.55429 -1.54603 -0.53239 2.65048 -2.65235 0.53051 -1.02476 -3.13206 1.07661 1.04207 -1.06523 -3.13975 -3.13889 1.03699 -1.03753 -0.02957 -3.12344 3.06995 -0.02392 0.05680 -3.06217 -3.13018 0.03403 -1.64182 0.48451 2.59293 1.47722 -2.67964 -0.57122 1.11177 -3.07044 -0.98857 -1.02442 1.07656 -3.12476 -3.07480 -0.97382 1.10804 -0.00001 -0.00003 -0.00000 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00002 -0.00004 0.00002 -0.00001 -0.00001 -0.00001 0.00001 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 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 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 0.00000 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 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0.00011 -0.00008 -0.00006 -0.00000 0.00001 0.00003 0.00004 -0.00009 -0.00010 0.00010 0.00036 -0.00009 0.00051 0.00006 -0.00041 -0.00045 -0.00049 -0.00056 -0.00059 -0.00063 -0.00001 -0.00014 -0.00006 0.00043 0.00029 0.00038 -0.00027 -0.00020 -0.00026 -0.00009 -0.00001 -0.00007 -0.00008 -0.00001 -0.00007 -0.00043 -0.00053 -0.00043 -0.00054 -0.00044 -0.00055 0.00026 0.00035 0.00017 0.00032 0.00040 0.00023 0.00036 0.00044 0.00027 0.00018 0.00006 0.00029 0.00017 0.00024 0.00018 0.00036 0.00031 -0.00036 -0.00039 -0.00048 -0.00030 -0.00034 -0.00042 0.00011 0.00010 0.00011 0.00012 0.00011 0.00012 0.00025 0.00024 0.00025 -0.00003 -0.00012 0.00000 0.00002 -0.00003 -0.00012 0.00001 -0.00004 0.00005 -0.00001 -0.00002 -0.00003 -0.00002 0.00005 -0.00002 -0.00004 -0.00004 0.00013 -0.00002 -0.00004 -0.00002 0.00014 -0.00002 -0.00013 -0.00003 -0.00001 0.00004 -0.00007 -0.00010 0.00021 -0.00001 -0.00004 0.00002 0.00008 -0.00000 -0.00008 -0.00007 0.00006 0.00001 -0.00012 0.00015 -0.00002 0.00004 0.00014 -0.00018 0.00009 -0.00009 -0.00000 0.00004 -0.00001 0.00011 -0.00008 -0.00006 -0.00000 0.00001 0.00003 0.00004 -0.00009 -0.00010 0.00010 0.00036 -0.00009 0.00051 0.00006 -0.00041 -0.00045 -0.00049 -0.00056 -0.00059 -0.00063 -0.00001 -0.00014 -0.00006 0.00043 0.00029 0.00038 -0.00027 -0.00020 -0.00026 -0.00009 -0.00001 -0.00007 -0.00008 -0.00001 -0.00007 -0.00043 -0.00053 -0.00043 -0.00054 -0.00044 -0.00055 0.00026 0.00035 0.00017 0.00032 0.00040 0.00023 0.00036 0.00044 0.00027 0.00018 0.00006 0.00029 0.00017 0.00024 0.00018 0.00036 0.00031 -0.00036 -0.00039 -0.00048 -0.00030 -0.00034 -0.00042 0.00011 0.00010 0.00011 0.00012 0.00011 0.00012 0.00025 0.00024 0.00025 2.51111 2.85466 2.05014 2.82590 2.05248 2.90479 2.06846 2.07163 2.83891 2.87897 2.06309 2.52588 2.05219 2.77275 2.04901 2.87056 2.30082 2.87593 2.06231 2.06454 2.06482 2.11479 2.10716 2.06074 2.15840 2.08895 2.03581 1.98935 1.91665 1.89440 1.92745 1.89201 1.83727 1.88556 1.91751 1.91060 1.90893 1.90567 1.93484 2.12613 2.06096 2.09537 2.11807 2.12681 2.03739 2.05018 2.11866 2.11412 1.93194 1.91508 1.89331 1.93025 1.84814 1.94408 1.88512 1.91956 1.92199 1.92955 1.92349 1.88442 -0.01406 3.13532 -3.12116 0.02823 -1.59262 0.48864 2.61718 1.51537 -2.68656 -0.55802 0.09082 2.26384 -2.01942 -3.05835 -0.88533 1.11460 1.49583 -0.63935 -2.76673 -0.67139 -2.80656 1.34924 -2.67578 1.47222 -0.65515 1.55386 -1.54657 -0.53282 2.64994 -2.65280 0.52996 -1.02449 -3.13171 1.07678 1.04239 -1.06483 -3.13952 -3.13853 1.03743 -1.03726 -0.02939 -3.12338 3.07024 -0.02375 0.05704 -3.06199 -3.12982 0.03433 -1.64218 0.48411 2.59245 1.47692 -2.67998 -0.57164 1.11188 -3.07033 -0.98846 -1.02430 1.07667 -3.12464 -3.07456 -0.97358 1.10829 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.001113 0.000284 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.591934e-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 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 2 4 10 3 15 8 16 19 5 9 12 6 11 7 14 8 20 9 13 17 18 1.3288 1.5107 1.0849 1.4954 1.0861 1.5372 1.0946 1.0963 1.5023 1.5235 1.0918 1.3367 1.086 1.4673 1.0843 1.5191 1.2176 1.5218 1.0913 1.0925 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 8 8 17 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 9 9 9 4 10 10 3 15 15 8 16 19 16 19 19 5 9 12 9 12 12 6 11 11 7 14 14 8 20 20 7 9 13 9 13 13 8 17 18 17 18 18 121.1606 120.7322 118.0791 123.6688 119.6886 116.6411 113.9854 109.8213 108.5291 110.4355 108.4063 105.2669 108.03 109.8653 109.4742 109.3776 109.1835 110.8574 121.8252 118.0755 120.057 121.3542 121.8491 116.7437 117.4614 121.3955 121.1301 110.69 109.7263 108.4719 110.5997 105.8939 111.3877 108.0088 109.9811 110.1196 110.5601 110.2136 107.9634 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 4 4 10 10 2 2 2 10 10 10 1 1 1 15 15 15 2 2 2 16 16 16 19 19 19 1 1 9 9 12 12 1 1 1 5 5 5 12 12 12 4 4 11 11 5 5 14 14 6 6 6 20 20 20 3 3 3 7 7 7 13 13 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 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 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 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 3 15 3 15 5 9 12 5 9 12 8 16 19 8 16 19 7 9 13 7 9 13 7 9 13 6 11 6 11 6 11 8 17 18 8 17 18 8 17 18 7 14 7 14 8 20 8 20 3 9 13 3 9 13 4 17 18 4 17 18 4 17 -0.8263 179.646 -178.8583 1.6139 -91.2265 28.0227 149.9814 86.8563 -153.8945 -31.9358 5.2039 129.7165 -115.7008 -175.255 -50.7425 63.8402 85.7207 -36.6206 -158.5069 -38.4625 -160.8038 77.3099 -153.3062 84.3526 -37.5338 89.0543 -88.5811 -30.5035 151.8611 -151.9687 30.3959 -58.7142 -179.4537 61.6852 59.7063 -61.0331 -179.8943 -179.8453 59.4152 -59.4459 -1.6942 -178.9598 175.8953 -1.3703 3.2546 -175.4494 -179.3462 1.9498 -94.0694 27.7602 148.5639 84.6383 -153.5321 -32.7284 63.6997 -175.923 -56.6408 -58.6952 61.6821 -179.0357 -176.1732 -55.7959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 510 A 450 A 450 680 510 36 36 522.8148789723 20 20 20 1.00e+00 60 F 0.000000 1.328838 0.000000 2.491048 1.495395 0.000000 1.510682 2.474962 2.940008 0.000000 2.437991 3.239759 3.543574 1.502261 0.000000 3.233189 3.568229 3.395555 2.482176 1.336655 0.000000 3.445645 3.284577 2.514082 2.892629 2.445488 1.467250 0.000000 2.874756 2.543249 1.537212 2.463837 2.871561 2.552651 1.519059 0.000000 2.483415 2.801071 2.501619 1.523494 2.469120 2.810855 2.500026 1.521807 0.000000 1.084887 2.101481 3.477884 2.236512 2.998087 3.975233 4.418188 3.957134 3.446603 0.000000 3.011405 4.001163 4.531595 2.229743 1.085980 2.102399 3.434209 3.956078 3.428834 3.220090 0.000000 2.138638 3.308237 3.923457 1.091752 2.127573 3.317237 3.892871 3.430098 2.167338 2.448080 2.429776 0.000000 3.894166 3.431380 2.148744 3.433039 3.845266 3.369179 2.099179 1.091335 2.172146 4.977957 4.927044 4.296412 0.000000 4.169179 4.488903 4.317146 3.481942 2.119421 1.084304 2.181831 3.523834 3.870759 4.790533 2.452923 4.214480 4.226632 0.000000 2.091702 1.086143 2.207375 3.466316 4.168609 4.483628 4.204029 3.525726 3.865038 2.421364 4.808905 4.192972 4.318064 5.310534 0.000000 3.242795 2.131752 1.094578 3.774492 4.041219 3.601658 2.611753 2.176255 3.434965 4.136157 4.988011 4.820034 2.605379 4.328764 2.505388 0.000000 3.435006 3.868508 3.459846 2.156889 2.718537 2.954947 2.764361 2.162705 1.092526 4.317268 3.572110 2.500550 2.493258 3.885830 4.942723 4.292562 0.000000 2.740358 2.942427 2.713140 2.158747 3.423211 3.877813 3.451420 2.158449 1.092667 3.607686 4.303226 2.502899 2.536030 4.948602 3.879161 3.772081 1.767448 0.000000 3.155862 2.116597 1.096281 3.635614 4.482249 4.400407 3.405813 2.151530 2.930272 4.073012 5.476943 4.482331 2.326992 5.348682 2.562386 1.741227 3.859991 2.743269 0.000000 4.549829 4.176960 3.181048 4.108865 3.545646 2.344478 1.217562 2.387964 3.602375 5.509782 4.438493 5.107677 2.517360 2.590665 4.960481 2.897395 3.757514 4.474041 3.959495 0.000000 C9H10O 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 0 124.0957 AuxInfo=1/0/N:2,1,3,5,6,9,4,8,7,20/CRV:1.3,2.3,4.3,5.3,9.3,10.1/rA:20C3C3CCC3C3C3CCHHHHHHHHHHO1/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s1;s5;s4;s8;s6;s2;s3;s9;s9;s3;s7;/rC:;;;;;;;;;;;;;;;;;;;; 2.1271008 1.5014933 1.1723289 1 -423.863437495 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= 2.37D-14 1.59D-09 XBig12= 1.04D+02 4.94D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 2.37D-14 1.59D-09 XBig12= 1.96D+01 6.84D-01. 60 vectors produced by pass 2 Test12= 2.37D-14 1.59D-09 XBig12= 3.63D-01 8.98D-02. 60 vectors produced by pass 3 Test12= 2.37D-14 1.59D-09 XBig12= 1.69D-03 4.10D-03. 60 vectors produced by pass 4 Test12= 2.37D-14 1.59D-09 XBig12= 4.21D-06 1.73D-04. 60 vectors produced by pass 5 Test12= 2.37D-14 1.59D-09 XBig12= 9.69D-09 8.49D-06. 26 vectors produced by pass 6 Test12= 2.37D-14 1.59D-09 XBig12= 1.87D-11 5.00D-07. 3 vectors produced by pass 7 Test12= 2.37D-14 1.59D-09 XBig12= 3.31D-14 3.35D-08. 2 vectors produced by pass 8 Test12= 2.37D-14 1.59D-09 XBig12= 9.32D-16 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 3.00D-15 Solved reduced A of dimension 391 with 63 vectors. Isotropic polarizability for W= 0.000000 132.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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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 C C C C C H H H H H H H H H H O -0.255143 -0.216792 -0.080301 0.212801 -0.137135 -0.237265 0.154193 0.128823 -0.209554 0.125607 0.137168 0.081217 0.060416 0.118047 0.118007 0.085819 0.087833 0.079994 0.092913 -0.346649 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 20 C C C C C C C C C O -0.129535 -0.098785 0.098431 0.294018 0.000033 -0.119218 0.154193 0.189239 -0.041727 -0.346649 0.00000 145.437 12.968 144.148 1.822 0.540 107.043 166.407 24.471 158.264 5.099 3.616 115.880 -14.9470 -10.8900 -0.0005 0.0001 0.0010 4.2007 72.6846 211.2423 228.4300 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 72.6752 211.2409 228.4242 328.8967 368.0798 417.7449 452.3839 482.3498 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