Gaussian 16 GINC-EXP-9-01 CROIX Z ES64L-G16RevC.01 5-Jan-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 20 20 40 40 467 (5D, 7F) def2TZVPP 54 54 C1[X(C9H9O2)] C1[X(C9H9O2)] RPBE1PBE def2TZVPP FOpt # opt=(maxstep=10) freq pbe1pbe/def2tzvpp em=gd3bj scrf=(smd,solvent=thf) 140.0951 -1 1 AuxInfo=1/0/N:1,4,6,12,10,2,3,7,11,13,14/CRV:3.3,4.3,5.3,8.3,9.3,10.1,11.1/rA:20CCCCHC3C3HHC3C3C3O1O1HHHHHH/rB:s1;;s1s3;s1;s2;s3;s3;s2;s3;s2s10;s6s7;s7;s11;s12;s6;s10;s4;s1;s4;/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_18372836/Gau-174589.inp" -scrdir="/scratch/croix/job_18372836/" mem=30GB nprocshared=16 chk=Z.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 Z 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 1 2 2 2 3 3 3 3 4 4 6 6 7 7 10 10 11 12 2 4 5 19 6 9 11 4 7 8 10 18 20 12 16 12 13 11 17 14 15 1.5099 1.3354 1.07 1.07 1.498 1.0978 1.5922 1.5065 1.5247 1.0993 1.5164 1.07 1.07 1.3488 1.0963 1.4851 1.2243 1.388 1.0939 1.245 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 4 4 5 1 1 1 6 6 9 4 4 4 7 7 8 1 1 1 3 3 18 2 2 12 3 3 12 3 3 11 2 2 10 6 6 7 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 7 7 7 10 10 10 11 11 11 12 12 12 4 5 19 5 19 19 6 9 11 9 11 11 7 8 10 8 10 10 3 18 20 18 20 20 12 16 16 12 13 13 11 17 17 10 14 14 7 15 15 117.7658 107.7015 107.7015 107.7015 107.7015 107.9186 109.6038 111.6725 110.1577 110.4458 108.0386 106.8257 111.7929 111.2163 111.3403 106.0483 104.4488 111.691 117.2932 107.8082 107.8082 107.8082 107.8082 108.0007 123.3807 118.1769 118.4207 118.0941 122.0609 119.7658 119.4896 118.6295 120.3598 111.8636 116.6478 131.4372 126.1514 120.1007 113.7479 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 5 19 19 19 2 2 2 5 5 5 19 19 19 1 1 9 9 11 11 1 1 6 6 9 9 7 7 7 8 8 8 10 10 10 4 4 8 8 10 10 4 4 7 7 8 8 2 2 16 16 3 3 13 13 3 3 17 17 1 1 1 1 1 1 1 1 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 3 3 3 6 6 6 6 7 7 7 7 10 10 10 10 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 11 11 11 11 11 11 4 4 4 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 11 11 11 11 6 9 11 6 9 11 6 9 11 3 18 20 3 18 20 3 18 20 12 16 12 16 12 16 10 14 10 14 10 14 1 18 20 1 18 20 1 18 20 12 13 12 13 12 13 11 17 11 17 11 17 7 15 7 15 6 15 6 15 2 14 2 14 -70.9206 166.3579 47.8237 50.9995 -71.722 169.7438 167.1593 44.4378 -74.0963 -4.8804 -126.6976 116.9368 -126.8005 111.3824 -4.9833 117.0397 -4.7775 -121.1431 61.6343 -120.0898 -174.9191 3.3567 -58.4125 119.8634 -44.185 138.1229 75.5131 -102.179 -165.6517 16.6562 76.5195 -161.6633 -45.2977 -165.1481 -43.3309 73.0347 -39.8854 81.9318 -161.7025 -54.682 128.5631 -176.052 7.1931 65.8313 -110.9236 41.617 -152.3928 -79.198 86.7922 166.6146 -27.3952 -1.6138 178.2728 -179.8857 0.0009 -3.5276 176.5797 173.3043 -6.5884 0.6357 177.8839 -165.108 12.1402 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 714 531 612.3981726552 20 1.00e+00 60 F Berny optimization. local minimum Step number 18 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00403 0.00653 0.01309 0.01400 0.01898 0.02078 0.02252 0.03022 0.03959 0.04325 0.04879 0.05028 0.05382 0.05740 0.05811 0.05923 0.06677 0.07867 0.08389 0.08956 0.09118 0.09841 0.10803 0.13209 0.15572 0.15983 0.16055 0.17815 0.18847 0.21853 0.22366 0.25477 0.25869 0.27982 0.28522 0.30051 0.30292 0.32452 0.32646 0.33871 0.34091 0.34156 0.34364 0.34762 0.36640 0.37228 0.37241 0.37266 0.38731 0.45065 0.54177 0.84469 0.93595 -2.09438864e-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 2.90880 2.89083 2.06735 2.06468 2.81590 2.06178 2.93481 2.91073 2.84993 2.06398 2.85148 2.06504 2.06862 2.53097 2.05537 2.78636 2.31612 2.60565 2.05181 2.37641 2.05250 1.95099 1.92175 1.87158 1.92859 1.92449 1.86361 1.93931 1.90624 1.89444 1.90828 1.95384 1.85961 1.94886 1.90816 1.96428 1.84277 1.86726 1.92855 1.96381 1.91031 1.93120 1.88556 1.91148 1.85790 2.18459 2.04374 2.05466 2.05717 2.13456 2.09143 2.08265 2.07542 2.10374 1.97201 2.04763 2.26344 2.18242 2.09547 2.00530 -1.09457 3.08205 1.06112 1.05612 -1.05045 -3.07137 3.07740 0.97082 -1.05010 -0.32194 -2.41847 1.82261 -2.46875 1.71790 -0.32420 1.75827 -0.33827 -2.38037 1.21091 -1.95249 -2.96690 0.15288 -0.91042 2.20936 -0.85719 2.27078 1.28976 -1.86545 -2.90810 0.21987 1.51220 -2.66021 -0.64337 -2.73831 -0.62753 1.38931 -0.58824 1.52254 -2.74381 -0.93145 2.21779 -3.00348 0.14576 1.22492 -1.90902 0.84925 -2.51172 -1.29758 1.62464 2.98788 -0.37308 -0.04913 3.09082 3.11440 -0.02884 -0.16058 2.98258 2.97356 -0.16647 -0.08692 3.07040 -3.00550 0.15181 0.00002 -0.00003 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 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 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00006 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00003 -0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00002 -0.00005 0.00003 -0.00001 0.00001 -0.00001 -0.00005 0.00002 0.00005 -0.00002 0.00001 -0.00001 0.00013 -0.00000 0.00003 0.00003 -0.00019 0.00000 -0.00000 0.00002 0.00001 -0.00002 0.00003 -0.00003 -0.00005 0.00002 0.00003 -0.00001 0.00002 -0.00000 0.00003 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00000 -0.00002 -0.00011 -0.00007 -0.00010 -0.00014 -0.00011 -0.00013 -0.00016 -0.00012 -0.00015 0.00011 0.00013 0.00015 0.00017 0.00019 0.00021 0.00018 0.00019 0.00022 0.00013 0.00019 0.00011 0.00018 0.00009 0.00016 0.00000 0.00006 -0.00002 0.00004 -0.00004 0.00002 -0.00015 -0.00015 -0.00018 -0.00005 -0.00004 -0.00007 -0.00002 -0.00002 -0.00005 0.00016 0.00014 0.00008 0.00006 0.00016 0.00014 -0.00007 0.00020 -0.00013 0.00014 -0.00005 0.00022 -0.00005 0.00003 -0.00012 -0.00004 -0.00013 -0.00021 -0.00011 -0.00019 0.00009 0.00002 -0.00019 -0.00026 0.00004 -0.00007 -0.00000 -0.00000 -0.00002 0.00002 -0.00002 0.00003 -0.00004 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00000 0.00004 0.00003 -0.00004 0.00001 -0.00003 -0.00000 -0.00004 -0.00002 -0.00007 0.00006 0.00007 -0.00001 -0.00003 0.00001 -0.00006 -0.00000 0.00008 0.00000 0.00001 -0.00001 0.00002 -0.00003 -0.00003 0.00004 0.00003 -0.00001 -0.00001 0.00005 -0.00007 0.00001 -0.00002 -0.00003 0.00003 0.00003 -0.00002 -0.00002 -0.00005 0.00003 0.00001 -0.00002 -0.00006 0.00000 0.00004 0.00000 0.00006 0.00003 -0.00001 0.00005 0.00004 0.00008 0.00002 -0.00003 0.00001 -0.00004 -0.00001 0.00003 -0.00003 -0.00011 -0.00003 -0.00011 -0.00003 -0.00004 0.00004 -0.00002 -0.00013 -0.00007 -0.00018 0.00004 -0.00007 -0.00005 -0.00007 -0.00006 -0.00006 -0.00008 -0.00007 -0.00008 -0.00011 -0.00009 0.00007 0.00010 0.00007 0.00010 0.00003 0.00006 0.00005 -0.00001 0.00007 0.00001 0.00003 -0.00003 0.00015 0.00010 0.00007 0.00002 -0.00013 -0.00008 -0.00016 -0.00011 0.00001 0.00014 0.00008 0.00021 0.00005 -0.00006 -0.00000 0.00001 -0.00001 0.00001 -0.00003 -0.00003 -0.00003 0.00000 0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00006 -0.00002 -0.00001 -0.00000 -0.00002 -0.00001 -0.00009 0.00000 -0.00002 0.00004 0.00008 -0.00001 0.00010 0.00001 -0.00003 0.00002 -0.00011 0.00001 0.00001 0.00001 0.00003 -0.00005 -0.00000 0.00001 -0.00002 0.00001 0.00002 0.00004 -0.00005 0.00001 0.00002 -0.00001 0.00003 0.00001 -0.00000 -0.00001 -0.00002 0.00003 -0.00000 -0.00013 -0.00013 -0.00010 -0.00010 -0.00010 -0.00008 -0.00013 -0.00013 -0.00010 0.00015 0.00021 0.00018 0.00014 0.00020 0.00016 0.00017 0.00022 0.00019 0.00002 0.00017 -0.00000 0.00014 0.00006 0.00020 -0.00002 -0.00007 -0.00009 -0.00014 0.00000 -0.00005 -0.00020 -0.00022 -0.00024 -0.00010 -0.00013 -0.00014 -0.00010 -0.00013 -0.00014 0.00023 0.00024 0.00015 0.00016 0.00018 0.00019 -0.00002 0.00019 -0.00005 0.00015 -0.00002 0.00019 0.00010 0.00013 -0.00005 -0.00002 -0.00027 -0.00029 -0.00028 -0.00031 0.00010 0.00016 -0.00011 -0.00005 2.90885 2.89077 2.06735 2.06468 2.81588 2.06179 2.93479 2.91070 2.84990 2.06399 2.85150 2.06505 2.06862 2.53097 2.05537 2.78637 2.31614 2.60564 2.05181 2.37641 2.05250 1.95105 1.92173 1.87157 1.92859 1.92447 1.86360 1.93922 1.90624 1.89441 1.90832 1.95392 1.85959 1.94896 1.90817 1.96425 1.84280 1.86715 1.92856 1.96381 1.91031 1.93123 1.88551 1.91148 1.85792 2.18457 2.04375 2.05467 2.05721 2.13451 2.09144 2.08267 2.07541 2.10377 1.97202 2.04763 2.26343 2.18239 2.09550 2.00529 -1.09469 3.08192 1.06103 1.05602 -1.05056 -3.07145 3.07727 0.97069 -1.05020 -0.32178 -2.41827 1.82279 -2.46861 1.71809 -0.32404 1.75843 -0.33805 -2.38018 1.21093 -1.95232 -2.96690 0.15302 -0.91036 2.20957 -0.85721 2.27071 1.28967 -1.86559 -2.90810 0.21983 1.51201 -2.66043 -0.64361 -2.73841 -0.62765 1.38916 -0.58834 1.52241 -2.74395 -0.93122 2.21803 -3.00333 0.14592 1.22510 -1.90883 0.84922 -2.51153 -1.29764 1.62479 2.98786 -0.37290 -0.04903 3.09095 3.11435 -0.02886 -0.16085 2.98228 2.97328 -0.16677 -0.08682 3.07055 -3.00561 0.15176 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.000513 0.000109 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.022761e-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 1 2 2 2 3 3 3 3 4 4 6 6 7 7 10 10 11 12 2 4 5 19 6 9 11 4 7 8 10 18 20 12 16 12 13 11 17 14 15 1.5393 1.5298 1.094 1.0926 1.4901 1.091 1.553 1.5403 1.5081 1.0922 1.5089 1.0928 1.0947 1.3393 1.0877 1.4745 1.2256 1.3789 1.0858 1.2575 1.0861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 4 4 5 1 1 1 6 6 9 4 4 4 7 7 8 1 1 1 3 3 18 2 2 12 3 3 12 3 3 11 2 2 10 6 6 7 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 7 7 7 10 10 10 11 11 11 12 12 12 4 5 19 5 19 19 6 9 11 9 11 11 7 8 10 8 10 10 3 18 20 18 20 20 12 16 16 12 13 13 11 17 17 10 14 14 7 15 15 111.7835 110.1084 107.2337 110.5002 110.2652 106.7768 111.1143 109.2194 108.5433 109.3362 111.9467 106.5476 111.6614 109.3297 112.5447 105.5831 106.9862 110.498 112.518 109.4524 110.6499 108.0346 109.5199 106.4501 125.1676 117.0979 117.7233 117.8673 122.301 119.8302 119.3273 118.9131 120.5352 112.9878 117.3207 129.6858 125.0432 120.0616 114.8951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 5 5 19 19 19 2 2 2 5 5 5 19 19 19 1 1 9 9 11 11 1 1 6 6 9 9 7 7 7 8 8 8 10 10 10 4 4 8 8 10 10 4 4 7 7 8 8 2 2 16 16 3 3 13 13 3 3 17 1 1 1 1 1 1 1 1 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 3 3 3 6 6 6 6 7 7 7 7 10 10 10 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 11 11 11 11 11 11 4 4 4 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 11 11 11 6 9 11 6 9 11 6 9 11 3 18 20 3 18 20 3 18 20 12 16 12 16 12 16 10 14 10 14 10 14 1 18 20 1 18 20 1 18 20 12 13 12 13 12 13 11 17 11 17 11 17 7 15 7 15 6 15 6 15 2 14 2 -62.714 176.5882 60.7979 60.5114 -60.1864 -175.9766 176.3219 55.6241 -60.1662 -18.4456 -138.5684 104.428 -141.4488 98.4284 -18.5752 100.7412 -19.3815 -136.3852 69.3803 -111.8695 -169.9908 8.7594 -52.163 126.5872 -49.1136 130.1063 73.8976 -106.8825 -166.622 12.5979 86.6428 -152.4186 -36.8625 -156.8934 -35.9548 79.6013 -33.7034 87.2352 -157.2087 -53.3681 127.0702 -172.0868 8.3515 70.1828 -109.3789 48.6582 -143.9107 -74.346 93.0851 171.193 -21.376 -2.815 177.0909 178.4418 -1.6523 -9.2006 170.8892 170.3724 -9.5379 -4.9799 175.9207 -172.2027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.0951 AuxInfo=1/0/N:1,4,6,12,10,2,3,7,11,13,14/CRV:3.3,4.3,5.3,8.3,9.3,10.1,11.1/rA:20CCCCHC3C3HHC3C3C3O1O1HHHHHH/rB:s1;;s1s3;s1;s2;s3;s3;s2;s3;s2s10;s6s7;s7;s11;s12;s6;s10;s4;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.509935 0.000000 2.428530 2.731960 0.000000 1.335358 2.437562 1.506527 0.000000 1.070000 2.099355 3.161652 1.948583 0.000000 2.457969 1.497979 3.010667 3.039514 2.585639 0.000000 3.136544 3.049771 1.524696 2.509951 3.530719 2.527536 0.000000 3.338112 3.812036 1.099289 2.162572 4.029714 4.074225 2.111832 0.000000 2.170122 1.097816 3.799186 3.349419 2.539353 2.144308 4.122060 4.860109 0.000000 2.821949 2.471307 1.516385 2.496341 3.779409 3.064298 2.403725 2.177170 3.357936 0.000000 2.543963 1.592153 2.509596 2.905972 3.457532 2.501193 3.102866 3.419800 2.179919 1.387982 0.000000 3.051889 2.507336 2.581270 3.049822 3.199200 1.348848 1.485122 3.461905 3.393843 3.011652 3.040431 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AuxInfo=1/0/N:1,4,6,12,10,2,3,7,11,13,14/CRV:3.3,4.3,5.3,8.3,9.3,10.1,11.1/rA:20CCCCHC3C3HHC3C3C3O1O1HHHHHH/rB:s1;;s1s3;s1;s2;s3;s3;s2;s3;s2s10;s6s7;s7;s11;s12;s6;s10;s4;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;; 1.7475968 1.0658269 1.0253736 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 8 1 1 1 1 1 1 0.121020029 0.024743870 0.087912583 0.001433591 -0.026486341 0.005101499 -0.004659233 -0.023729900 0.008749805 -0.120267031 -0.023837204 -0.086723941 0.007909048 0.015039491 0.014368717 -0.003585039 -0.003248442 -0.001817767 0.007383742 0.001350216 -0.003275256 0.003405067 0.000962717 0.003731052 -0.005182978 0.000098154 -0.002063418 0.004590079 -0.001672708 -0.004466460 -0.013566405 0.015082028 0.005967495 0.000220884 0.002196623 0.004936540 -0.001765539 -0.000340691 0.001052470 0.006902357 -0.006976351 -0.001666358 0.004057589 0.001505970 -0.003933068 -0.002378897 0.000464876 -0.005623701 0.001648062 0.004679689 0.001377464 -0.006818670 0.003555646 -0.019290634 0.020266791 0.007631792 0.000713100 -0.020613448 0.008980565 -0.005050121 0.121020029 0.028789852 10 -498.542977086 PT39808.400S Thu Jan 5 14:15:38 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 O H H H H H H -0.199799 0.260105 0.314009 -0.178701 0.055842 -0.221553 0.124028 0.030541 0.024773 -0.609146 0.071883 -0.244124 -0.388735 -0.515467 0.100242 0.123338 0.061848 0.057787 0.070795 0.062332 -1.00000 -19.14954 -19.08805 -10.26409 -10.21432 -10.21150 -10.19357 -10.19278 -10.19037 -10.19032 -10.18970 -10.13672 -1.02532 -0.95709 -0.84140 -0.77004 -0.74275 -0.69742 -0.62065 -0.60580 -0.56297 -0.50205 -0.48350 -0.46167 -0.43902 -0.43006 -0.40775 -0.40218 -0.39144 -0.36757 -0.35999 -0.35653 -0.33545 -0.32524 -0.30453 -0.29568 -0.28768 -0.25424 -0.23079 -0.18238 -0.14195 -0.01617 0.07091 0.09181 0.09712 0.10296 0.10804 0.11328 0.13051 0.13243 0.14660 0.15639 0.16578 0.18251 0.19445 0.19881 0.22519 0.22721 0.24667 0.24850 0.25651 0.26138 0.27680 0.27868 0.28981 0.29708 0.31478 0.32160 0.34538 0.35282 0.36595 0.36990 0.38002 0.38221 0.38892 0.40037 0.40957 0.41515 0.42304 0.42939 0.43543 0.44044 0.44975 0.45959 0.47062 0.47357 0.47970 0.48252 0.48919 0.49563 0.49925 0.50047 0.50960 0.51487 0.51932 0.53133 0.55480 0.55793 0.56946 0.58123 0.58474 0.60172 0.61842 0.63564 0.65716 0.67287 0.69411 0.69982 0.71606 0.72633 0.74742 0.75706 0.77617 0.78501 0.80446 0.81599 0.82035 0.82755 0.83324 0.85421 0.86333 0.87939 0.89107 0.90627 0.91398 0.93153 0.93987 0.95075 0.96420 0.97666 0.99447 1.01299 1.02060 1.03220 1.05006 1.05787 1.06444 1.07552 1.09376 1.10092 1.10859 1.12389 1.13025 1.14595 1.15148 1.16450 1.17982 1.18879 1.19590 1.22165 1.22907 1.23803 1.25683 1.26878 1.29255 1.29329 1.31245 1.31467 1.32625 1.34411 1.35392 1.38073 1.39124 1.39575 1.39879 1.40681 1.42532 1.44125 1.45213 1.45986 1.46709 1.46733 1.49629 1.50545 1.52342 1.53259 1.55084 1.55861 1.57768 1.58245 1.59122 1.60568 1.61777 1.63487 1.65953 1.66887 1.69429 1.69777 1.71787 1.72735 1.73129 1.75046 1.75485 1.76058 1.78754 1.81626 1.84465 1.85515 1.88103 1.88623 1.92832 1.93384 1.95506 1.96987 1.98098 2.01372 2.07036 2.07813 2.08975 2.11075 2.12748 2.14617 2.15812 2.17412 2.18609 2.20528 2.25623 2.27308 2.29650 2.30955 2.33115 2.36791 2.38968 2.41428 2.43862 2.47085 2.47528 2.48410 2.50605 2.51955 2.54831 2.55675 2.58552 2.60793 2.62210 2.63765 2.66165 2.67371 2.67640 2.69177 2.69881 2.72135 2.74008 2.76335 2.79467 2.81071 2.82138 2.83538 2.85282 2.86056 2.87765 2.88082 2.90279 2.91608 2.92858 2.94440 2.95726 2.98129 2.98903 3.00351 3.01657 3.03415 3.05023 3.05337 3.05944 3.08080 3.09171 3.10742 3.12214 3.12684 3.14383 3.14740 3.15892 3.16908 3.19079 3.19822 3.21339 3.22487 3.23637 3.24420 3.25718 3.26455 3.27244 3.28177 3.30587 3.30623 3.32235 3.32511 3.33511 3.34181 3.35582 3.38170 3.38673 3.40917 3.41623 3.42380 3.43262 3.45296 3.46091 3.46293 3.46781 3.47682 3.49213 3.50714 3.52932 3.53463 3.56857 3.57672 3.59507 3.60616 3.61462 3.64113 3.64644 3.67077 3.68352 3.69164 3.70720 3.71179 3.74182 3.77136 3.78675 3.79011 3.79990 3.80332 3.81418 3.82278 3.82861 3.85362 3.85676 3.87159 3.87831 3.91217 3.91740 3.93373 3.93776 3.95786 3.96153 3.97184 3.99458 4.01605 4.03730 4.04761 4.05832 4.07106 4.08401 4.10267 4.11759 4.12213 4.14299 4.15491 4.17192 4.17590 4.19381 4.22332 4.23011 4.23322 4.26240 4.27783 4.28112 4.29351 4.31181 4.31823 4.32661 4.33852 4.36914 4.37403 4.37632 4.39761 4.42013 4.43057 4.45258 4.46826 4.48096 4.49441 4.50654 4.53859 4.54584 4.57400 4.58506 4.61247 4.63206 4.64525 4.67415 4.69250 4.71582 4.72528 4.75023 4.76660 4.79188 4.81475 4.82992 4.83496 4.86822 4.88980 4.91361 4.96412 4.97614 4.99963 5.01020 5.02211 5.05115 5.06837 5.07797 5.10538 5.12071 5.14898 5.16497 5.17537 5.19970 5.23101 5.25112 5.26257 5.27729 5.28916 5.29589 5.31530 5.33606 5.34904 5.36445 5.39061 5.41956 5.43862 5.48619 5.51279 5.53046 5.55205 5.58502 5.62293 5.63749 5.66754 5.69268 5.69807 5.70724 5.74567 5.77210 5.79862 5.83885 5.87746 5.89844 5.94212 6.14783 6.21579 6.24431 6.45269 6.47413 6.47642 6.52365 6.66947 6.70882 6.73191 6.79353 6.89610 6.94961 7.16585 7.16867 7.18266 7.22580 22.86119 23.01472 23.30558 23.35691 23.42530 23.46677 23.61587 23.66832 23.71499 44.09559 44.16122 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 O H H H H H H -0.202686 0.261268 0.312869 -0.200069 0.063792 -0.226641 0.122479 0.027032 0.022055 -0.611019 0.087033 -0.232336 -0.388375 -0.539762 0.102553 0.122537 0.063468 0.060158 0.081133 0.074510 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0366 6.9846 2.6305 7.7364 -99.0424 -77.2983 -67.3919 6.5198 2.2993 -1.7092 -17.7982 3.9459 13.8523 6.5198 2.2993 -1.7092 -1.6576 11.3557 13.5531 -13.8806 43.6964 8.8947 -4.6811 1.3865 0.5263 -0.7940 -1167.3190 -540.7501 -471.1017 28.2288 1.7982 24.4715 -0.2712 12.5206 -5.0148 -297.0493 -233.1769 -168.3617 -9.4549 3.5131 6.7693 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -498.5429771 2.313E-9 1.875E-5 -13.5746483,3.310017,10.2646313,4.0598456,2.2190384,-1.1036228 C01 [X(C9H9O2)] -0.9111234 2.7311105 0.9875276 -0.000025529 -0.000012669 -0.000019672 0.000000692 -0.000041049 0.000027092 -0.000020867 0.000010069 -0.000001063 0.000049661 0.000014586 0.000007225 0.000022829 -0.000005634 -0.000009265 -0.000001800 0.000010527 -0.000008505 0.000024227 0.000029825 -0.000000942 0.000005470 0.000009721 -0.000009710 0.000002972 -0.000019204 0.000009405 0.000006598 -0.000015850 0.000007276 -0.000014659 -0.000006825 0.000016887 -0.000026324 0.000018224 0.000004223 -0.000026875 0.000023340 -0.000018343 -0.000015988 -0.000027634 0.000020996 -0.000025355 0.000035952 -0.000006369 -0.000015950 0.000011327 0.000002805 -0.000016474 -0.000010679 0.000011484 0.000031721 -0.000009200 -0.000015361 0.000023218 -0.000024056 -0.000001032 0.000022431 0.000009228 -0.000017131 140.0951 AuxInfo=1/0/N:1,4,6,12,10,2,3,7,11,13,14/CRV:3.3,4.3,5.3,8.3,9.3,10.1,11.1/rA:20CCCCHC3C3HHC3C3C3O1O1HHHHHH/rB:s1;;s1s3;s1;s2;s3;s3;s2;s3;s2s10;s6s7;s7;s11;s12;s6;s10;s4;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-EXP-9-01 CROIX Z ES64L-G16RevC.01 54 C1[X(C9H9O2)] RPBE1PBE def2TZVPP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/def2TZVPPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:1,4,6,12,10,2,3,7,11,13,14/CRV:3.3,4.3,5.3,8.3,9.3,10.1,11.1/rA:20CCCCHC3C3HHC3C3C3O1O1HHHHHH/rB:s1;;s1s3;s1;s2;s3;s3;s2;s3;s2s10;s6s7;s7;s11;s12;s6;s10;s4;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;; Z 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 1 2 2 2 3 3 3 3 4 4 6 6 7 7 10 10 11 12 2 4 5 19 6 9 11 4 7 8 10 18 20 12 16 12 13 11 17 14 15 1.5393 1.5298 1.094 1.0926 1.4901 1.091 1.553 1.5403 1.5081 1.0922 1.5089 1.0928 1.0947 1.3393 1.0877 1.4745 1.2256 1.3789 1.0858 1.2575 1.0861 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 4 4 5 1 1 1 6 6 9 4 4 4 7 7 8 1 1 1 3 3 18 2 2 12 3 3 12 3 3 11 2 2 10 6 6 7 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 7 7 7 10 10 10 11 11 11 12 12 12 4 5 19 5 19 19 6 9 11 9 11 11 7 8 10 8 10 10 3 18 20 18 20 20 12 16 16 12 13 13 11 17 17 10 14 14 7 15 15 111.7835 110.1084 107.2337 110.5002 110.2652 106.7768 111.1143 109.2194 108.5433 109.3362 111.9467 106.5476 111.6614 109.3297 112.5447 105.5831 106.9862 110.498 112.518 109.4524 110.6499 108.0346 109.5199 106.4501 125.1676 117.0979 117.7233 117.8673 122.301 119.8302 119.3273 118.9131 120.5352 112.9878 117.3207 129.6858 125.0432 120.0616 114.8951 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 5 5 5 19 19 19 2 2 2 5 5 5 19 19 19 1 1 9 9 11 11 1 1 6 6 9 9 7 7 7 8 8 8 10 10 10 4 4 8 8 10 10 4 4 7 7 8 8 2 2 16 16 3 3 13 13 3 3 17 17 1 1 1 1 1 1 1 1 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 3 3 3 6 6 6 6 7 7 7 7 10 10 10 10 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 11 11 11 11 11 11 4 4 4 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 11 11 11 11 6 9 11 6 9 11 6 9 11 3 18 20 3 18 20 3 18 20 12 16 12 16 12 16 10 14 10 14 10 14 1 18 20 1 18 20 1 18 20 12 13 12 13 12 13 11 17 11 17 11 17 7 15 7 15 6 15 6 15 2 14 2 14 -62.714 176.5882 60.7979 60.5114 -60.1864 -175.9766 176.3219 55.6241 -60.1662 -18.4456 -138.5684 104.428 -141.4488 98.4284 -18.5752 100.7412 -19.3815 -136.3852 69.3803 -111.8695 -169.9908 8.7594 -52.163 126.5872 -49.1136 130.1063 73.8976 -106.8825 -166.622 12.5979 86.6428 -152.4186 -36.8625 -156.8934 -35.9548 79.6013 -33.7034 87.2352 -157.2087 -53.3681 127.0702 -172.0868 8.3515 70.1828 -109.3789 48.6582 -143.9107 -74.346 93.0851 171.193 -21.376 -2.815 177.0909 178.4418 -1.6523 -9.2006 170.8892 170.3724 -9.5379 -4.9799 175.9207 -172.2027 8.6979 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00138 0.00396 0.00571 0.00904 0.01093 0.01609 0.01994 0.02180 0.02562 0.02981 0.03684 0.03829 0.03939 0.04020 0.04175 0.04382 0.04721 0.05609 0.06593 0.06832 0.07241 0.07654 0.08444 0.08917 0.09863 0.10059 0.11079 0.11988 0.16175 0.17138 0.18669 0.18934 0.21499 0.23232 0.24030 0.24637 0.25458 0.26561 0.28005 0.29942 0.31373 0.32794 0.33049 0.33498 0.33624 0.33787 0.34026 0.35076 0.35406 0.35584 0.39438 0.54210 0.64915 0.77639 Angle between quadratic step and forces= 69.20 degrees. 1 2 0.00016039 0.00000002 0.00000002 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 2.90880 2.89083 2.06735 2.06468 2.81590 2.06178 2.93481 2.91073 2.84993 2.06398 2.85148 2.06504 2.06862 2.53097 2.05537 2.78636 2.31612 2.60565 2.05181 2.37641 2.05250 1.95099 1.92175 1.87158 1.92859 1.92449 1.86361 1.93931 1.90624 1.89444 1.90828 1.95384 1.85961 1.94886 1.90816 1.96428 1.84277 1.86726 1.92855 1.96381 1.91031 1.93120 1.88556 1.91148 1.85790 2.18459 2.04374 2.05466 2.05717 2.13456 2.09143 2.08265 2.07542 2.10374 1.97201 2.04763 2.26344 2.18242 2.09547 2.00530 -1.09457 3.08205 1.06112 1.05612 -1.05045 -3.07137 3.07740 0.97082 -1.05010 -0.32194 -2.41847 1.82261 -2.46875 1.71790 -0.32420 1.75827 -0.33827 -2.38037 1.21091 -1.95249 -2.96690 0.15288 -0.91042 2.20936 -0.85719 2.27078 1.28976 -1.86545 -2.90810 0.21987 1.51220 -2.66021 -0.64337 -2.73831 -0.62753 1.38931 -0.58824 1.52254 -2.74381 -0.93145 2.21779 -3.00348 0.14576 1.22492 -1.90902 0.84925 -2.51172 -1.29758 1.62464 2.98788 -0.37308 -0.04913 3.09082 3.11440 -0.02884 -0.16058 2.98258 2.97356 -0.16647 -0.08692 3.07040 -3.00550 0.15181 0.00002 -0.00003 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 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 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00013 -0.00000 0.00001 -0.00004 0.00001 -0.00006 -0.00002 -0.00006 0.00000 0.00005 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00000 0.00006 -0.00001 -0.00004 0.00001 -0.00002 -0.00002 -0.00014 -0.00002 -0.00008 0.00007 0.00018 -0.00001 0.00013 0.00002 -0.00006 0.00003 -0.00013 0.00001 0.00001 0.00001 0.00005 -0.00008 -0.00003 0.00003 -0.00002 -0.00000 0.00002 0.00006 -0.00007 0.00001 -0.00001 -0.00003 0.00005 0.00003 -0.00001 -0.00002 -0.00006 0.00004 0.00002 -0.00011 -0.00010 -0.00003 -0.00006 -0.00004 0.00003 -0.00010 -0.00009 -0.00002 0.00010 0.00018 0.00010 0.00005 0.00014 0.00006 0.00008 0.00016 0.00009 0.00007 0.00024 0.00001 0.00017 0.00015 0.00031 -0.00003 -0.00011 -0.00014 -0.00022 0.00004 -0.00004 -0.00022 -0.00025 -0.00027 -0.00009 -0.00012 -0.00014 -0.00010 -0.00013 -0.00015 0.00042 0.00041 0.00031 0.00030 0.00034 0.00033 0.00002 0.00012 -0.00002 0.00008 0.00001 0.00011 0.00015 0.00015 -0.00002 -0.00002 -0.00047 -0.00047 -0.00046 -0.00046 0.00008 0.00017 -0.00001 0.00007 0.00010 -0.00013 -0.00000 0.00001 -0.00004 0.00001 -0.00006 -0.00002 -0.00006 0.00000 0.00005 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00000 0.00006 -0.00001 -0.00004 0.00001 -0.00002 -0.00002 -0.00014 -0.00002 -0.00008 0.00007 0.00018 -0.00001 0.00013 0.00002 -0.00006 0.00003 -0.00013 0.00001 0.00001 0.00001 0.00005 -0.00008 -0.00003 0.00003 -0.00002 -0.00000 0.00002 0.00006 -0.00007 0.00001 -0.00001 -0.00003 0.00005 0.00003 -0.00001 -0.00002 -0.00006 0.00004 0.00002 -0.00011 -0.00010 -0.00003 -0.00006 -0.00004 0.00003 -0.00010 -0.00009 -0.00002 0.00010 0.00018 0.00010 0.00005 0.00014 0.00006 0.00008 0.00016 0.00009 0.00007 0.00024 0.00001 0.00017 0.00015 0.00031 -0.00003 -0.00011 -0.00014 -0.00022 0.00004 -0.00004 -0.00022 -0.00025 -0.00027 -0.00009 -0.00012 -0.00014 -0.00010 -0.00013 -0.00015 0.00042 0.00041 0.00031 0.00030 0.00034 0.00033 0.00002 0.00012 -0.00002 0.00008 0.00001 0.00011 0.00015 0.00015 -0.00002 -0.00002 -0.00047 -0.00047 -0.00046 -0.00046 0.00008 0.00017 -0.00001 0.00007 2.90890 2.89070 2.06735 2.06469 2.81585 2.06179 2.93475 2.91071 2.84987 2.06399 2.85153 2.06505 2.06861 2.53098 2.05537 2.78636 2.31616 2.60565 2.05180 2.37642 2.05249 1.95105 1.92175 1.87154 1.92861 1.92447 1.86359 1.93917 1.90622 1.89436 1.90834 1.95402 1.85959 1.94899 1.90818 1.96422 1.84281 1.86713 1.92857 1.96382 1.91032 1.93126 1.88548 1.91146 1.85794 2.18457 2.04374 2.05468 2.05723 2.13449 2.09144 2.08265 2.07540 2.10379 1.97204 2.04762 2.26342 2.18236 2.09551 2.00532 -1.09468 3.08195 1.06109 1.05607 -1.05049 -3.07135 3.07730 0.97074 -1.05012 -0.32184 -2.41829 1.82272 -2.46870 1.71803 -0.32414 1.75834 -0.33811 -2.38028 1.21099 -1.95225 -2.96689 0.15305 -0.91027 2.20968 -0.85723 2.27067 1.28961 -1.86567 -2.90807 0.21984 1.51199 -2.66045 -0.64364 -2.73839 -0.62765 1.38916 -0.58834 1.52241 -2.74396 -0.93103 2.21820 -3.00317 0.14606 1.22526 -1.90869 0.84926 -2.51160 -1.29760 1.62472 2.98789 -0.37297 -0.04899 3.09096 3.11438 -0.02886 -0.16105 2.98211 2.97310 -0.16692 -0.08684 3.07056 -3.00552 0.15188 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.000921 0.000160 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.610941e-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 1 2 2 2 3 3 3 3 4 4 6 6 7 7 10 10 11 12 2 4 5 19 6 9 11 4 7 8 10 18 20 12 16 12 13 11 17 14 15 1.5393 1.5298 1.094 1.0926 1.4901 1.091 1.553 1.5403 1.5081 1.0922 1.5089 1.0928 1.0947 1.3393 1.0877 1.4745 1.2256 1.3789 1.0858 1.2575 1.0861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 4 4 5 1 1 1 6 6 9 4 4 4 7 7 8 1 1 1 3 3 18 2 2 12 3 3 12 3 3 11 2 2 10 6 6 7 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 7 7 7 10 10 10 11 11 11 12 12 12 4 5 19 5 19 19 6 9 11 9 11 11 7 8 10 8 10 10 3 18 20 18 20 20 12 16 16 12 13 13 11 17 17 10 14 14 7 15 15 111.7835 110.1084 107.2337 110.5002 110.2652 106.7768 111.1143 109.2194 108.5433 109.3362 111.9467 106.5476 111.6614 109.3297 112.5447 105.5831 106.9862 110.498 112.518 109.4524 110.6499 108.0346 109.5199 106.4501 125.1676 117.0979 117.7233 117.8673 122.301 119.8302 119.3273 118.9131 120.5352 112.9878 117.3207 129.6858 125.0432 120.0616 114.8951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 5 5 19 19 19 2 2 2 5 5 5 19 19 19 1 1 9 9 11 11 1 1 6 6 9 9 7 7 7 8 8 8 10 10 10 4 4 8 8 10 10 4 4 7 7 8 8 2 2 16 16 3 3 13 13 3 3 17 1 1 1 1 1 1 1 1 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 3 3 3 6 6 6 6 7 7 7 7 10 10 10 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 11 11 11 11 11 11 4 4 4 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 11 11 11 6 9 11 6 9 11 6 9 11 3 18 20 3 18 20 3 18 20 12 16 12 16 12 16 10 14 10 14 10 14 1 18 20 1 18 20 1 18 20 12 13 12 13 12 13 11 17 11 17 11 17 7 15 7 15 6 15 6 15 2 14 2 -62.714 176.5882 60.7979 60.5114 -60.1864 -175.9766 176.3219 55.6241 -60.1662 -18.4456 -138.5684 104.428 -141.4488 98.4284 -18.5752 100.7412 -19.3815 -136.3852 69.3803 -111.8695 -169.9908 8.7594 -52.163 126.5872 -49.1136 130.1063 73.8976 -106.8825 -166.622 12.5979 86.6428 -152.4186 -36.8625 -156.8934 -35.9548 79.6013 -33.7034 87.2352 -157.2087 -53.3681 127.0702 -172.0868 8.3515 70.1828 -109.3789 48.6582 -143.9107 -74.346 93.0851 171.193 -21.376 -2.815 177.0909 178.4418 -1.6523 -9.2006 170.8892 170.3724 -9.5379 -4.9799 175.9207 -172.2027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 531 A 467 A 467 714 531 40 40 607.5358540213 20 20 20 1.00e+00 60 F 0.000000 1.539268 0.000000 2.552929 2.729435 0.000000 1.529761 2.541098 1.540291 0.000000 1.093996 2.173489 3.408661 2.170066 0.000000 2.498453 1.490108 2.964285 3.021439 2.755877 0.000000 3.305608 3.044829 1.508117 2.522261 3.901448 2.497150 0.000000 3.453530 3.802966 1.092212 2.163130 4.274984 4.019635 2.086224 0.000000 2.159957 1.091048 3.799220 3.476033 2.497576 2.118356 4.097350 4.857285 0.000000 2.824484 2.446578 1.508940 2.536063 3.870951 3.092346 2.425066 2.150363 3.325519 0.000000 2.510330 1.553037 2.493246 2.984864 3.470702 2.522336 3.078918 3.392749 2.137172 1.378851 0.000000 3.175411 2.512611 2.554864 3.028477 3.512645 1.339332 1.474481 3.424364 3.370105 3.076693 3.068485 0.000000 4.491129 4.255654 2.398348 3.517400 5.045240 3.573865 1.225640 2.461220 5.292824 3.305778 4.141346 2.339698 0.000000 3.513080 2.405428 3.706620 4.196496 4.389345 3.357994 4.209810 4.523198 2.453493 2.386877 1.257542 4.052080 5.189923 0.000000 4.167176 3.488757 3.506254 3.985839 4.341309 2.104970 2.168432 4.239382 4.217235 4.080705 4.073029 1.086134 2.548258 4.950060 0.000000 3.238367 2.209059 4.047145 3.974243 3.206843 1.087656 3.457537 5.094951 2.352553 4.118317 3.355524 2.081383 4.418776 3.937130 2.389656 0.000000 3.878595 3.464746 2.245003 3.464102 4.940609 4.040108 3.042072 2.444961 4.254443 1.085772 2.145089 3.874953 3.611964 2.737534 4.775521 5.034294 0.000000 2.155862 3.374754 2.146823 1.092773 2.757742 4.073742 3.399498 2.329445 4.201035 2.986590 3.585651 4.094470 4.245516 4.706104 5.046032 5.016914 3.731361 0.000000 1.092581 2.135321 3.139916 2.166039 1.755159 3.416900 4.171223 3.900047 2.423666 3.081038 2.698699 4.169953 5.335966 3.464959 5.196289 4.101831 4.009657 2.298310 0.000000 2.172455 3.163420 2.167385 1.094666 2.322593 3.209378 2.603857 2.623889 4.070645 3.439638 3.873781 3.001778 3.426978 5.104504 3.752392 4.036705 4.344571 1.752124 2.980526 0.000000 C9H9O2(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 0 140.0951 AuxInfo=1/0/N:1,4,6,12,10,2,3,7,11,13,14/CRV:3.3,4.3,5.3,8.3,9.3,10.1,11.1/rA:20CCCCHC3C3HHC3C3C3O1O1HHHHHH/rB:s1;;s1s3;s1;s2;s3;s3;s2;s3;s2s10;s6s7;s7;s11;s12;s6;s10;s4;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;; 1.7475968 1.0658269 1.0253736 1 -498.542977086 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= 2.71D-14 1.59D-09 XBig12= 1.83D+02 6.41D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 2.71D-14 1.59D-09 XBig12= 4.14D+01 8.44D-01. 60 vectors produced by pass 2 Test12= 2.71D-14 1.59D-09 XBig12= 5.13D-01 1.06D-01. 60 vectors produced by pass 3 Test12= 2.71D-14 1.59D-09 XBig12= 2.91D-03 7.96D-03. 60 vectors produced by pass 4 Test12= 2.71D-14 1.59D-09 XBig12= 1.25D-05 3.19D-04. 60 vectors produced by pass 5 Test12= 2.71D-14 1.59D-09 XBig12= 3.39D-08 1.60D-05. 30 vectors produced by pass 6 Test12= 2.71D-14 1.59D-09 XBig12= 8.61D-11 8.59D-07. 3 vectors produced by pass 7 Test12= 2.71D-14 1.59D-09 XBig12= 1.93D-13 5.08D-08. 1 vectors produced by pass 8 Test12= 2.71D-14 1.59D-09 XBig12= 8.40D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 394 with 63 vectors. Isotropic polarizability for W= 0.000000 153.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT13354.800S Thu Jan 5 14:36:13 2023 -19.14954 -19.08805 -10.26409 -10.21432 -10.21150 -10.19357 -10.19278 -10.19037 -10.19032 -10.18970 -10.13672 -1.02532 -0.95709 -0.84140 -0.77004 -0.74275 -0.69742 -0.62065 -0.60580 -0.56297 -0.50205 -0.48350 -0.46167 -0.43902 -0.43006 -0.40775 -0.40218 -0.39144 -0.36757 -0.35999 -0.35653 -0.33545 -0.32524 -0.30453 -0.29568 -0.28768 -0.25424 -0.23079 -0.18238 -0.14195 -0.01617 0.07091 0.09181 0.09712 0.10296 0.10804 0.11328 0.13051 0.13243 0.14660 0.15639 0.16578 0.18251 0.19445 0.19881 0.22519 0.22721 0.24667 0.24850 0.25651 0.26138 0.27680 0.27868 0.28981 0.29708 0.31478 0.32160 0.34538 0.35282 0.36595 0.36990 0.38002 0.38221 0.38892 0.40037 0.40957 0.41515 0.42304 0.42939 0.43543 0.44044 0.44975 0.45959 0.47062 0.47357 0.47970 0.48252 0.48919 0.49563 0.49925 0.50047 0.50960 0.51487 0.51932 0.53133 0.55480 0.55793 0.56946 0.58123 0.58474 0.60172 0.61842 0.63564 0.65716 0.67287 0.69411 0.69982 0.71606 0.72633 0.74742 0.75706 0.77617 0.78501 0.80446 0.81599 0.82035 0.82755 0.83324 0.85421 0.86333 0.87939 0.89107 0.90627 0.91398 0.93153 0.93987 0.95075 0.96420 0.97666 0.99447 1.01299 1.02060 1.03220 1.05006 1.05787 1.06444 1.07552 1.09376 1.10092 1.10859 1.12389 1.13025 1.14595 1.15148 1.16450 1.17982 1.18879 1.19590 1.22165 1.22907 1.23803 1.25683 1.26878 1.29255 1.29329 1.31245 1.31467 1.32625 1.34411 1.35392 1.38073 1.39124 1.39575 1.39879 1.40681 1.42532 1.44125 1.45213 1.45986 1.46709 1.46733 1.49629 1.50545 1.52342 1.53259 1.55084 1.55861 1.57768 1.58245 1.59122 1.60568 1.61777 1.63487 1.65953 1.66887 1.69429 1.69777 1.71787 1.72735 1.73129 1.75046 1.75485 1.76058 1.78754 1.81626 1.84465 1.85515 1.88103 1.88623 1.92832 1.93384 1.95506 1.96987 1.98098 2.01372 2.07036 2.07813 2.08975 2.11075 2.12748 2.14617 2.15812 2.17412 2.18609 2.20528 2.25623 2.27308 2.29650 2.30955 2.33115 2.36791 2.38968 2.41428 2.43862 2.47085 2.47528 2.48410 2.50605 2.51955 2.54831 2.55675 2.58552 2.60793 2.62210 2.63765 2.66165 2.67371 2.67640 2.69177 2.69881 2.72135 2.74008 2.76335 2.79467 2.81071 2.82138 2.83538 2.85282 2.86056 2.87765 2.88082 2.90279 2.91608 2.92858 2.94440 2.95726 2.98129 2.98903 3.00351 3.01657 3.03415 3.05023 3.05337 3.05944 3.08080 3.09171 3.10742 3.12214 3.12684 3.14383 3.14740 3.15892 3.16908 3.19079 3.19822 3.21339 3.22487 3.23637 3.24420 3.25718 3.26455 3.27244 3.28177 3.30587 3.30623 3.32235 3.32511 3.33511 3.34181 3.35582 3.38170 3.38673 3.40917 3.41623 3.42380 3.43262 3.45296 3.46091 3.46293 3.46781 3.47682 3.49213 3.50714 3.52932 3.53463 3.56857 3.57672 3.59507 3.60616 3.61462 3.64113 3.64644 3.67077 3.68352 3.69164 3.70720 3.71179 3.74182 3.77136 3.78675 3.79011 3.79990 3.80332 3.81418 3.82278 3.82861 3.85362 3.85676 3.87159 3.87831 3.91217 3.91740 3.93373 3.93776 3.95786 3.96153 3.97184 3.99458 4.01605 4.03730 4.04761 4.05832 4.07106 4.08401 4.10267 4.11759 4.12213 4.14299 4.15491 4.17192 4.17590 4.19381 4.22332 4.23011 4.23322 4.26240 4.27783 4.28112 4.29351 4.31181 4.31823 4.32661 4.33852 4.36914 4.37403 4.37632 4.39761 4.42013 4.43057 4.45258 4.46826 4.48096 4.49441 4.50654 4.53859 4.54584 4.57400 4.58506 4.61247 4.63206 4.64525 4.67415 4.69250 4.71582 4.72528 4.75023 4.76660 4.79188 4.81475 4.82992 4.83496 4.86822 4.88980 4.91361 4.96412 4.97614 4.99963 5.01020 5.02211 5.05115 5.06837 5.07797 5.10538 5.12071 5.14898 5.16497 5.17537 5.19970 5.23101 5.25112 5.26257 5.27729 5.28916 5.29589 5.31530 5.33606 5.34904 5.36445 5.39061 5.41956 5.43862 5.48619 5.51279 5.53046 5.55205 5.58502 5.62293 5.63749 5.66754 5.69268 5.69807 5.70724 5.74567 5.77210 5.79862 5.83885 5.87746 5.89844 5.94212 6.14783 6.21579 6.24431 6.45269 6.47413 6.47642 6.52365 6.66947 6.70882 6.73191 6.79353 6.89610 6.94961 7.16585 7.16867 7.18266 7.22580 22.86119 23.01472 23.30558 23.35691 23.42530 23.46677 23.61587 23.66832 23.71499 44.09559 44.16122 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 O H H H H H H -0.202686 0.261268 0.312869 -0.200069 0.063792 -0.226641 0.122479 0.027032 0.022055 -0.611019 0.087033 -0.232336 -0.388375 -0.539762 0.102553 0.122537 0.063468 0.060158 0.081133 0.074510 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 6 7 10 11 12 13 14 C C C C C C C C C O O -0.057761 0.283323 0.339901 -0.065401 -0.104104 0.122479 -0.547551 0.087033 -0.129783 -0.388375 -0.539762 -1.00000 182.149 2.649 129.220 5.660 6.277 148.804 223.556 0.594 141.291 12.788 6.751 157.007 -23.4665 -5.7810 0.0006 0.0009 0.0010 21.7578 72.5974 143.9920 175.5089 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 72.3806 143.9071 175.5049 251.8340 314.5958 352.6824 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