Gaussian 16 GINC-C6642 UVIQOSKI dianion optimization ES64L-G16RevC.01 27-Feb-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 34 34 69 69 308 (5D, 7F) def2SVPP 96 96 C1[X(C19H14O)] C1[X(C19H14O)] UwB97XD def2SVPP FOpt #UwB97XD/Def2SVPP Opt SCRF=(PCM,solvent=TetraHydroFuran) Integral=UltraFineGrid POP=None guess=(mix,always) 244.20269999999994 -2 1 AuxInfo=1/0/N:1;2;3;4;5;6;11;12;13;14;15;16;22;23;25;26;27;28;29;21;7;8;9;10;17;18;19;20;24;30;31;32;33;34/rA:34nC0C0C0C0C0C0H0H0H0H0C0C0C0C0C0C0H0H0H0H0O0C0C0H0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.171,-.9808,-1.0916;3.0315,-2.1357,-.9952;3.7951,-2.4215,.1291;3.7659,-1.5894,1.2567;2.9361,-.4618,1.2145;2.1515,-.1512,.1042;3.0703,-2.7899,-1.875;4.433,-3.315,.1308;4.3663,-1.8128,2.1439;2.8895,.2055,2.085;1.3134,1.0806,.11;-.1706,.9717,.1266;-.9197,2.2367,.1599;-.3252,3.4386,.1715;1.1607,3.6038,.1346;1.8942,2.2969,.1189;-2.0102,2.1855,.2213;-.9371,4.3464,.2252;1.4872,4.2132,1.0023;2.9887,2.3509,.0907;1.5026,-.7081,-2.1246;-.7733,-.2411,.1699;-2.2175,-.5385,.1295;-.1187,-1.1152,.2605;-2.749,-1.5068,.9999;-4.1042,-1.8307,.9791;-4.9624,-1.2033,.0733;-4.4472,-.2596,-.8165;-3.0907,.0646,-.7924;-2.0819,-2.0068,1.7094;-4.4935,-2.5813,1.6737;-6.0259,-1.459,.0524;-5.1049,.2215,-1.5469;-2.6928,.7779,-1.5198; g16.exe /opt/cesga/easybuild-cesga/software/Core/g16/c1-avx2/l1.exe "/mnt/lustre/scratch/slurm/7898170/uviqoski.4Os3n9euvV/Gau-30331.inp" -scrdir="/mnt/lustre/scratch/slurm/7898170/uviqoski.4Os3n9euvV/" Mem=100Gb NProcShared=24 Chk=dianion.chk #UwB97XD/Def2SVPP Opt SCRF=(PCM,solvent=TetraHydroFuran) Integral=Ultr 1/18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=202,11=2,25=1,30=1,70=2201,71=1,72=20,74=-58,75=-5,116=2/1,2,3 4/13=-1/1 5/5=2,38=5,53=20/2 7//1,2,3,16 1/18=20,19=15,26=6/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=202,11=2,25=1,30=1,70=2205,71=1,72=20,74=-58,75=-5,116=2/1,2,3 4/13=-1/1 5/5=2,38=5,53=20/2 7//1,2,3,16 1/18=20,19=15,26=6/3(-5) 2/9=110/2 99/9=1/99 dianion optimization Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 14 14 15 15 16 22 22 23 23 25 25 26 26 27 27 28 28 29 2 6 21 3 7 4 8 5 9 6 10 11 12 16 13 22 14 17 15 18 16 19 20 23 24 25 29 26 30 27 31 28 32 29 33 34 1.4434 1.4555 1.2602 1.3888 1.097 1.4017 1.0978 1.4006 1.0943 1.3945 1.0979 1.4899 1.4881 1.3479 1.4706 1.3549 1.3409 1.0934 1.4955 1.0961 1.4988 1.1094 1.0963 1.475 1.0958 1.4063 1.4058 1.3935 1.0948 1.3967 1.0943 1.3956 1.094 1.3948 1.0943 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 12 11 11 13 12 12 14 13 13 15 14 14 16 11 11 15 12 12 23 22 22 25 23 23 26 25 25 27 26 26 28 27 27 29 23 23 28 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 22 22 22 23 23 23 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 6 21 21 3 7 7 4 8 8 5 9 9 6 10 10 5 11 11 12 16 16 13 22 22 14 17 17 15 18 18 16 19 19 15 20 20 23 24 24 25 29 29 26 30 30 27 31 31 28 32 32 29 33 33 28 34 34 114.1534 122.9608 122.8835 123.1261 116.4011 120.4675 121.1699 119.2233 119.6068 117.7759 121.3008 120.9227 122.4568 119.3797 118.1624 121.3029 118.8121 119.8409 120.0326 120.2461 119.7149 116.4402 120.6296 122.8636 123.051 117.9703 118.9247 122.64 119.6892 117.6643 112.9615 109.5055 110.0702 125.1764 118.3251 116.4847 127.9593 116.7987 115.2357 119.4671 122.6599 117.8073 121.2248 119.0338 119.74 120.1872 119.7367 120.0758 119.3659 120.3176 120.3116 120.3444 120.0576 119.5934 121.0409 119.3355 119.6008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 6 6 21 21 2 2 21 21 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 1 1 5 5 6 6 16 16 6 6 12 12 11 11 22 22 11 11 13 13 12 12 17 17 13 13 18 18 14 14 19 19 12 12 24 24 22 22 29 29 22 22 25 25 23 23 30 30 25 25 31 31 26 26 32 32 27 27 33 33 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 12 12 12 12 16 16 16 16 13 13 13 13 22 22 22 22 14 14 14 14 15 15 15 15 16 16 16 16 23 23 23 23 25 25 25 25 29 29 29 29 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 3 7 3 7 5 11 5 11 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 11 12 16 12 16 13 22 13 22 15 20 15 20 14 17 14 17 23 24 23 24 15 18 15 18 16 19 16 19 11 20 11 20 25 29 25 29 26 30 26 30 28 34 28 34 27 31 27 31 28 32 28 32 29 33 29 33 23 34 23 34 -1.1223 179.7104 178.3469 -0.8204 1.4685 179.0504 -178.0012 -0.4192 0.2925 -179.6141 179.4272 -0.4794 0.2649 179.9674 -179.8289 -0.1263 0.1103 179.717 -179.5935 0.0133 -1.0345 -178.592 179.3541 1.7967 69.9235 -110.9968 -112.4583 66.6213 178.7534 1.6372 -0.3311 -177.4473 -179.5632 1.8418 -0.4806 -179.0756 0.1833 -177.1124 177.229 -0.0666 -176.9192 4.0427 6.1551 -172.883 0.7702 -178.2759 178.0414 -1.0048 -1.438 -124.495 177.6264 54.5695 1.3158 179.934 124.0587 -57.3231 -136.9486 46.0641 42.1023 -134.8851 -179.0407 1.3921 -1.9081 178.5247 178.8325 0.5727 1.7978 -176.462 0.7576 -179.4331 -179.6782 0.1311 0.5557 179.7493 -179.2529 -0.0593 -0.6623 178.5571 -179.856 -0.6366 -0.5413 177.7138 -179.7643 -1.5091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 328 A 308 A 556 328 1351.2160177018 34 1.00e+00 60 F Berny optimization. local minimum Step number 14 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00759 0.01271 0.01335 0.01520 0.01560 0.01664 0.01740 0.01768 0.01784 0.01890 0.01932 0.01967 0.02025 0.02065 0.02077 0.02089 0.02093 0.02119 0.02125 0.02141 0.02143 0.02148 0.02155 0.02162 0.02197 0.02269 0.02404 0.02789 0.02900 0.04091 0.06102 0.13965 0.15697 0.15909 0.15976 0.15990 0.15998 0.15999 0.16000 0.16001 0.16002 0.16004 0.16020 0.16032 0.16103 0.20231 0.21980 0.22001 0.22268 0.22416 0.22517 0.22800 0.23512 0.24185 0.24509 0.24789 0.24913 0.26269 0.28854 0.32032 0.32174 0.33001 0.33331 0.33884 0.33926 0.33928 0.34027 0.34065 0.34114 0.34177 0.34266 0.34315 0.34317 0.34322 0.34353 0.34413 0.34704 0.35622 0.37779 0.38301 0.41198 0.42111 0.43022 0.43400 0.43943 0.44490 0.45357 0.45690 0.45995 0.46591 0.47146 0.50337 0.52432 0.55608 0.70188 0.79748 -9.96717675e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.72863 2.75279 2.38317 2.62822 2.07410 2.64431 2.07584 2.65473 2.06902 2.63132 2.07566 2.82545 2.73437 2.63032 2.69818 2.70308 2.63397 2.06144 2.63380 2.07357 2.65344 2.06892 2.07321 2.68316 2.06987 2.72075 2.71344 2.61618 2.07282 2.65703 2.07337 2.64192 2.06792 2.63269 2.07397 2.06118 1.99431 2.13793 2.15089 2.15294 2.03026 2.09997 2.11086 2.08182 2.09050 2.05327 2.11886 2.11106 2.14579 2.07847 2.05889 2.10914 2.08313 2.09065 2.11912 2.06468 2.09920 2.01173 2.08706 2.18347 2.14609 2.08308 2.05291 2.11054 2.07560 2.09699 2.05145 2.12040 2.11129 2.14669 2.05450 2.08197 2.30010 1.98966 1.99300 2.07106 2.22685 1.98467 2.15121 2.05572 2.07625 2.11782 2.07587 2.08950 2.04510 2.11851 2.11948 2.13062 2.08654 2.06598 2.13646 2.09166 2.05374 -0.00891 3.14017 3.12124 -0.01286 0.01296 3.12938 -3.11709 -0.00068 0.00177 -3.13857 3.13559 -0.00475 0.00182 -3.14101 -3.14103 -0.00068 0.00260 3.13542 -3.13775 -0.00493 -0.01049 -3.12680 3.13978 0.02347 1.46762 -1.69420 -1.69888 1.42249 3.08821 -0.00934 -0.03275 -3.13031 -3.11429 0.03474 0.00731 -3.12684 0.03437 -3.05536 3.12915 0.03942 -2.95336 0.15480 0.23691 -2.93811 -0.00950 -3.14023 3.08107 -0.04967 -0.01793 3.13348 3.11268 -0.01911 0.01897 -3.13018 -3.13238 0.00166 -3.02780 0.15350 0.14728 -2.95461 -3.13435 0.01047 -0.02711 3.11771 3.12792 0.04281 0.02437 -3.06074 0.00634 -3.13484 -3.13851 0.00349 0.01863 -3.13778 -3.12338 0.00340 -0.02126 3.10977 3.13515 -0.01700 -0.00101 3.08526 -3.13216 -0.04589 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 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0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00003 0.00001 -0.00004 0.00001 -0.00002 0.00001 -0.00000 0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00011 0.00005 0.00015 0.00008 -0.00006 -0.00000 -0.00009 -0.00004 -0.00008 -0.00005 -0.00001 0.00002 -0.00001 0.00003 -0.00004 0.00000 0.00006 -0.00005 0.00002 -0.00010 -0.00002 -0.00008 0.00009 0.00004 -0.00011 -0.00011 -0.00005 -0.00005 0.00007 -0.00009 0.00007 -0.00008 -0.00007 -0.00002 -0.00008 -0.00002 -0.00004 -0.00003 0.00012 0.00014 -0.00000 0.00001 -0.00017 -0.00017 0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00009 0.00001 0.00010 0.00004 -0.00002 -0.00005 -0.00010 0.00009 -0.00001 0.00008 -0.00002 -0.00004 -0.00007 0.00004 0.00002 0.00005 0.00004 -0.00004 -0.00005 -0.00003 -0.00003 -0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00004 0.00002 0.00003 2.72862 2.75278 2.38317 2.62821 2.07410 2.64431 2.07584 2.65472 2.06903 2.63133 2.07566 2.82545 2.73439 2.63028 2.69818 2.70301 2.63395 2.06145 2.63382 2.07357 2.65345 2.06891 2.07321 2.68317 2.06987 2.72073 2.71344 2.61619 2.07281 2.65701 2.07337 2.64193 2.06793 2.63269 2.07397 2.06117 1.99431 2.13792 2.15089 2.15294 2.03026 2.09996 2.11086 2.08182 2.09050 2.05327 2.11886 2.11105 2.14578 2.07849 2.05888 2.10914 2.08310 2.09067 2.11912 2.06467 2.09921 2.01172 2.08705 2.18349 2.14610 2.08310 2.05287 2.11053 2.07561 2.09700 2.05147 2.12039 2.11129 2.14668 2.05451 2.08197 2.30013 1.98968 1.99296 2.07108 2.22683 1.98469 2.15121 2.05574 2.07623 2.11782 2.07586 2.08951 2.04511 2.11853 2.11945 2.13062 2.08652 2.06600 2.13645 2.09167 2.05375 -0.00880 3.14022 3.12139 -0.01278 0.01290 3.12937 -3.11719 -0.00072 0.00170 -3.13862 3.13558 -0.00474 0.00181 -3.14099 -3.14107 -0.00068 0.00267 3.13537 -3.13773 -0.00503 -0.01052 -3.12688 3.13987 0.02351 1.46752 -1.69431 -1.69892 1.42243 3.08828 -0.00943 -0.03268 -3.13039 -3.11436 0.03473 0.00723 -3.12686 0.03433 -3.05538 3.12927 0.03956 -2.95336 0.15481 0.23674 -2.93828 -0.00950 -3.14025 3.08106 -0.04969 -0.01793 3.13356 3.11269 -0.01901 0.01901 -3.13020 -3.13243 0.00155 -3.02771 0.15348 0.14736 -2.95463 -3.13439 0.01040 -0.02707 3.11772 3.12797 0.04285 0.02433 -3.06079 0.00631 -3.13486 -3.13852 0.00350 0.01864 -3.13780 -3.12337 0.00337 -0.02128 3.10976 3.13517 -0.01698 -0.00099 3.08529 -3.13214 -0.04586 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000004 0.000473 0.000082 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.064754e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 14 14 15 15 16 22 22 23 23 25 25 26 26 27 27 28 28 29 2 6 21 3 7 4 8 5 9 6 10 11 12 16 13 22 14 17 15 18 16 19 20 23 24 25 29 26 30 27 31 28 32 29 33 34 1.4439 1.4567 1.2611 1.3908 1.0976 1.3993 1.0985 1.4048 1.0949 1.3924 1.0984 1.4952 1.447 1.3919 1.4278 1.4304 1.3938 1.0909 1.3937 1.0973 1.4041 1.0948 1.0971 1.4199 1.0953 1.4398 1.4359 1.3844 1.0969 1.406 1.0972 1.398 1.0943 1.3932 1.0975 1.0907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 12 11 11 13 12 12 14 13 13 15 14 14 16 11 11 15 12 12 23 22 22 25 23 23 26 25 25 27 26 26 28 27 27 29 23 23 28 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 22 22 22 23 23 23 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 6 21 21 3 7 7 4 8 8 5 9 9 6 10 10 5 11 11 12 16 16 13 22 22 14 17 17 15 18 18 16 19 19 15 20 20 23 24 24 25 29 29 26 30 30 27 31 31 28 32 32 29 33 33 28 34 34 114.2653 122.4941 123.2371 123.3542 116.3253 120.3192 120.9436 119.2798 119.7766 117.6437 121.4016 120.9546 122.9445 119.0878 117.9658 120.8448 119.3543 119.7853 121.4169 118.2975 120.2754 115.2636 119.5795 125.1035 122.962 119.3515 117.6229 120.9252 118.923 120.1488 117.5396 121.4898 120.9681 122.9961 117.7143 119.2882 131.7861 113.9994 114.1906 118.6632 127.589 113.7135 123.2555 117.7842 118.9601 121.3421 118.9385 119.7194 117.1756 121.3816 121.4372 122.0754 119.5502 118.3718 122.4102 119.8433 117.6709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 6 6 21 21 2 2 21 21 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 1 1 5 5 6 6 16 16 6 6 12 12 11 11 22 22 11 11 13 13 12 12 17 17 13 13 18 18 14 14 19 19 12 12 24 24 22 22 29 29 22 22 25 25 23 23 30 30 25 25 31 31 26 26 32 32 27 27 33 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 12 12 12 12 16 16 16 16 13 13 13 13 22 22 22 22 14 14 14 14 15 15 15 15 16 16 16 16 23 23 23 23 25 25 25 25 29 29 29 29 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 3 7 3 7 5 11 5 11 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 11 12 16 12 16 13 22 13 22 15 20 15 20 14 17 14 17 23 24 23 24 15 18 15 18 16 19 16 19 11 20 11 20 25 29 25 29 26 30 26 30 28 34 28 34 27 31 27 31 28 32 28 32 29 33 29 33 23 34 23 -0.5107 179.9185 178.8339 -0.7369 0.7427 179.3001 -178.5964 -0.0389 0.1016 -179.8266 179.656 -0.2723 0.1043 -179.9669 -179.9678 -0.039 0.1491 179.6464 -179.78 -0.2827 -0.6011 -179.1524 179.8962 1.345 84.0887 -97.0704 -97.3384 81.5026 176.9416 -0.5353 -1.8767 -179.3536 -178.4359 1.9907 0.4188 -179.1546 1.9691 -175.059 179.2869 2.2587 -169.2151 8.8694 13.5742 -168.3413 -0.5444 -179.9222 176.5321 -2.8458 -1.0271 179.535 178.3432 -1.0947 1.087 -179.346 -179.472 0.0949 -173.4799 8.7948 8.4384 -169.2868 -179.5849 0.6 -1.5535 178.6314 179.2163 2.4527 1.3963 -175.3673 0.3634 -179.6129 -179.8235 0.2001 1.0673 -179.7816 -178.9565 0.1945 -1.2184 178.1764 179.631 -0.9742 -0.0581 176.7723 -179.4598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.20269999999994 AuxInfo=1/0/N:1;2;3;4;5;6;11;12;13;14;15;16;22;23;25;26;27;28;29;21;7;8;9;10;17;18;19;20;24;30;31;32;33;34/rA:34nC0C0C0C0C0C0H0H0H0H0C0C0C0C0C0C0H0H0H0H0O0C0C0H0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.171,-.9808,-1.0916;3.0315,-2.1357,-.9952;3.7951,-2.4215,.1291;3.7659,-1.5894,1.2567;2.9361,-.4618,1.2145;2.1515,-.1512,.1042;3.0703,-2.7899,-1.875;4.433,-3.315,.1308;4.3663,-1.8128,2.1439;2.8895,.2055,2.085;1.3134,1.0806,.11;-.1706,.9716,.1266;-.9197,2.2367,.1599;-.3252,3.4386,.1715;1.1607,3.6038,.1347;1.8941,2.2969,.1189;-2.0102,2.1855,.2213;-.9371,4.3464,.2252;1.4872,4.2132,1.0023;2.9887,2.3509,.0907;1.5026,-.7081,-2.1246;-.7733,-.2411,.1699;-2.2175,-.5385,.1295;-.1187,-1.1152,.2605;-2.749,-1.5067,.9999;-4.1042,-1.8307,.9791;-4.9624,-1.2033,.0733;-4.4472,-.2596,-.8165;-3.0908,.0646,-.7924;-2.0819,-2.0068,1.7094;-4.4935,-2.5813,1.6737;-6.0259,-1.459,.0524;-5.105,.2215,-1.5469;-2.6928,.7779,-1.5198; 0.000000 1.443442 0.000000 2.490671 1.388831 0.000000 2.903180 2.430835 1.401744 0.000000 2.484464 2.773749 2.399260 1.400611 0.000000 1.455542 2.433414 2.802963 2.450076 1.394538 0.000000 2.166804 1.096980 2.162687 3.425252 3.870697 3.424022 0.000000 3.472636 2.150061 1.097808 2.165776 3.399378 3.900732 2.481065 0.000000 3.997513 3.426395 2.180916 1.094346 2.175916 3.439017 4.334249 2.512732 0.000000 3.466127 3.871567 3.398099 2.162347 1.097857 2.143643 4.968499 4.312243 2.501641 0.000000 2.535486 3.810259 4.292370 3.802456 2.496450 1.489900 4.691180 5.390169 4.672194 2.674051 0.000000 3.283178 4.600851 5.219292 4.830374 3.590293 2.579437 5.353378 6.290378 5.692724 3.713024 1.488088 0.000000 4.633681 6.005354 6.627953 6.147920 4.823018 3.890675 6.732523 7.711919 6.948187 4.726692 2.515096 1.470559 0.000000 5.230422 6.610690 7.163773 6.572284 5.190079 4.361754 7.383129 8.261530 7.312858 4.944511 2.872053 2.472152 1.340927 0.000000 4.852171 6.141585 6.576134 5.917394 4.565941 3.883689 6.968833 7.653676 6.607081 4.282671 2.527985 2.949735 2.489552 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-0.000000057 -0.000000988 -0.000001079 -0.000000751 0.000000542 -0.000000480 0.000000044 -0.000003337 -0.000001306 -0.000000745 0.000005568 0.000012669 -0.000007381 -0.000018094 -0.000026821 0.000019226 0.000009303 -0.000002846 -0.000007887 -0.000014309 0.000002180 0.000001061 0.000006662 -0.000000820 -0.000007118 0.000004971 -0.000017276 0.000003077 -0.000000896 0.000004735 0.000000290 0.000001356 -0.000000740 -0.000002615 0.000000079 -0.000003290 0.000002426 -0.000000110 -0.000001044 -0.000001810 -0.000011500 -0.000002152 -0.000001698 0.000020374 0.000035318 -0.000010424 -0.000000217 -0.000019736 0.000000307 -0.000003398 -0.000001132 -0.000001626 0.000008944 0.000011674 0.000002267 -0.000011338 0.000003556 -0.000001706 0.000004170 -0.000008879 0.000007622 0.000005824 0.000007884 -0.000002208 -0.000003049 0.000007638 -0.000000395 -0.000003234 -0.000001055 0.000000311 0.000000633 0.000001480 0.000001420 -0.000001901 0.000004985 -0.000000982 -0.000002086 0.000000032 0.000000549 0.000000539 0.000000554 0.000001586 244.20269999999994 AuxInfo=1/0/N:1;2;3;4;5;6;11;12;13;14;15;16;22;23;25;26;27;28;29;21;7;8;9;10;17;18;19;20;24;30;31;32;33;34/rA:34nC0C0C0C0C0C0H0H0H0H0C0C0C0C0C0C0H0H0H0H0O0C0C0H0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2861,-.9228,-1.0727;3.0934,-2.1043,-.8801;3.6493,-2.4595,.3443;3.4474,-1.6703,1.4821;2.6641,-.5127,1.3418;2.0883,-.1298,.1332;3.263,-2.7279,-1.7673;4.2557,-3.3727,.4144;3.8819,-1.9425,2.4495;2.4855,.121,2.221;1.2824,1.1274,.0596;-.1615,1.1042,.1508;-.7939,2.3842,.1337;-.0868,3.5776,-.0035;1.3019,3.5778,-.1219;1.9576,2.337,-.0754;-1.8729,2.4496,.2803;-.6404,4.525,-.0068;1.8658,4.509,-.2376;3.0513,2.3047,-.1551;1.8076,-.6048,-2.1953;-.8394,-.1461,.3033;-2.2135,-.4938,.2196;-.1725,-.9943,.4924;-2.6089,-1.8344,.5649;-3.9194,-2.2775,.5095;-4.9616,-1.4286,.0971;-4.6148,-.1266,-.276;-3.3009,.3333,-.2223;-1.8261,-2.5308,.8896;-4.1421,-3.3132,.795;-5.9981,-1.7771,.0564;-5.3934,.5596,-.633;-3.103,1.3442,-.5809; Gaussian 16 27-Feb-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 96 C1[X(C19H14O)] UwB97XD def2SVPP Stability #UwB97XD/Def2SVPP Stable SCRF=(PCM,solvent=TetraHydroFuran) Integral=UltraFineGrid POP=NONE #SCF=Tight geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.20269999999994 AuxInfo=1/0/N:1;2;3;4;5;6;11;12;13;14;15;16;22;23;25;26;27;28;29;21;7;8;9;10;17;18;19;20;24;30;31;32;33;34/rA:34nC0C0C0C0C0C0H0H0H0H0C0C0C0C0C0C0H0H0H0H0O0C0C0H0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2861,-.9228,-1.0727;3.0934,-2.1043,-.8801;3.6493,-2.4595,.3443;3.4474,-1.6703,1.4821;2.6641,-.5127,1.3418;2.0883,-.1298,.1332;3.263,-2.7279,-1.7673;4.2557,-3.3727,.4144;3.8819,-1.9425,2.4495;2.4855,.121,2.221;1.2824,1.1274,.0597;-.1615,1.1042,.1508;-.7939,2.3842,.1337;-.0868,3.5776,-.0035;1.3019,3.5778,-.1219;1.9576,2.337,-.0754;-1.8729,2.4496,.2803;-.6404,4.525,-.0068;1.8658,4.509,-.2376;3.0513,2.3047,-.1551;1.8076,-.6048,-2.1953;-.8394,-.1461,.3033;-2.2135,-.4938,.2196;-.1725,-.9943,.4924;-2.6089,-1.8344,.5649;-3.9194,-2.2775,.5095;-4.9616,-1.4286,.0971;-4.6148,-.1266,-.276;-3.3009,.3333,-.2223;-1.8261,-2.5308,.8896;-4.1421,-3.3132,.795;-5.9981,-1.7771,.0564;-5.3934,.5596,-.633;-3.103,1.3442,-.5809; Mem=100Gb NProcShared=24 Chk=dianion.chk #UwB97XD/Def2SVPP Stable SCRF=(PCM,solvent=TetraHydroFuran) Integral=U 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=202,11=2,14=-4,25=1,30=1,70=2201,72=20,74=-58,75=-5,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=20/2 8/6=1,10=90,11=11/1 9/8=-1,42=1/14 99/5=1,9=1/99 dianion wavefunction stability Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "dianion.chk" Charge = -2 Multiplicity = 1 def2SVPP (5D, 7F) 328 A 308 A 308 556 328 69 69 1346.3935303944 34 34 34 1.00e+00 60 F 0.000000 1.443927 0.000000 2.495498 1.390795 0.000000 2.904208 2.427709 1.399307 0.000000 2.478075 2.766726 2.399106 1.404821 0.000000 1.456716 2.436345 2.812203 2.457638 1.392436 0.000000 2.166839 1.097567 2.163367 3.422142 3.864261 3.426610 0.000000 3.477474 2.152993 1.098488 2.165979 3.401961 3.910634 2.482135 0.000000 3.999048 3.425562 2.180218 1.094881 2.180497 3.445036 4.333772 2.515379 0.000000 3.460900 3.865095 3.396386 2.163398 1.098394 2.140046 4.962618 4.313221 2.502058 0.000000 2.548119 3.821937 4.306837 3.812878 2.498555 1.495163 4.703596 5.405319 4.679019 2.670535 0.000000 3.405338 4.685309 5.221036 4.742864 3.466492 2.566061 5.485547 6.294750 5.560171 3.501283 1.446966 0.000000 4.677370 6.023789 6.576254 6.020465 4.669968 3.824544 6.797469 7.662838 6.778351 4.498102 2.428135 1.427815 0.000000 5.198766 6.570124 7.108100 6.499083 5.109504 4.300525 7.354664 8.205998 7.227642 4.848985 2.807489 2.479321 1.393836 0.000000 4.704025 6.005911 6.494298 5.892253 4.552986 3.798671 6.805487 7.571125 6.613776 4.340424 2.457173 2.886982 2.425293 1.393748 0.000000 3.424741 4.654383 5.103353 4.550190 3.260120 2.479117 5.497244 6.174318 5.328466 3.234656 1.391903 2.462090 2.759815 2.392456 1.404141 0.000000 5.522716 6.837320 7.388976 6.835459 5.521351 4.729230 7.574701 8.454375 7.557315 5.308825 3.428175 2.180729 1.090869 2.131367 3.393156 3.848600 0.000000 6.275238 7.658454 8.204081 7.570255 6.173810 5.397451 8.422576 9.301751 8.265148 5.842001 3.904483 3.457763 2.150860 1.097289 2.163976 3.397266 2.430782 0.000000 5.511690 6.756952 7.216590 6.606290 5.324388 4.658976 7.527607 8.261863 7.273739 5.067872 3.444442 3.981715 3.424411 2.176071 1.094826 2.179980 4.299673 2.516848 0.000000 3.441576 4.468453 4.827431 4.317149 3.213733 2.633925 5.288760 5.831610 5.050960 3.276320 2.135734 3.443448 3.856847 3.389874 2.163895 1.097095 4.945526 4.310498 2.504264 0.000000 1.261117 2.373147 3.644368 4.165079 3.640513 2.392963 2.609407 4.523855 5.259933 4.526635 2.891570 3.507470 4.596315 5.087730 4.695583 3.629122 5.385515 6.090697 5.476028 3.764912 0.000000 3.502139 4.549940 5.049864 4.699940 3.672447 2.932627 5.270889 6.031816 5.488485 3.847557 2.486597 1.430408 2.536466 3.811371 4.316655 3.759366 2.794024 4.685661 5.411236 4.621091 3.668795 0.000000 4.701073 5.653897 6.184767 5.918116 5.005002 4.317981 6.239459 7.083525 6.650170 5.144305 3.856804 2.601692 3.210261 4.598752 5.390015 5.049628 2.963678 5.264440 6.471335 5.974142 4.691852 1.419868 0.000000 2.915361 3.712488 4.095727 3.813237 2.999950 2.446936 4.462572 5.027155 4.600854 3.361116 2.608744 2.126099 3.453832 4.599450 4.843032 3.994691 3.846604 5.561510 5.913897 4.657873 3.361035 1.095327 2.119043 0.000000 5.241548 5.888788 6.293207 6.127625 5.491357 5.015541 6.380989 7.036475 6.759745 5.702591 4.916304 3.846651 4.612762 5.997825 6.712549 6.218081 4.356131 6.681658 7.804300 7.049075 5.351341 2.459685 1.439761 2.578205 0.000000 6.545678 7.151242 7.572634 7.455505 6.866501 6.391059 7.548047 8.248648 8.045845 7.050132 6.233281 5.068106 5.625092 7.016642 7.870474 7.494990 5.156185 7.569167 8.948940 8.368325 6.550747 3.751192 2.485077 3.960516 1.384421 0.000000 7.358829 8.142141 8.675860 8.525743 7.780648 7.168553 8.532732 9.425408 9.165427 7.897538 6.746947 5.427536 5.648776 6.988189 8.021374 7.879383 4.961261 7.357219 9.054311 8.843509 7.194123 4.321991 2.905306 4.824910 2.432807 1.406039 0.000000 6.992224 7.980837 8.609456 8.394909 7.466513 6.715586 8.429170 9.471025 9.106075 7.530684 6.038413 4.639942 4.590441 5.856469 6.982404 7.021894 3.803283 6.124250 7.968046 8.043402 6.720134 3.819705 2.479322 4.591015 2.765426 2.393120 1.398045 0.000000 5.789203 6.874723 7.511663 7.242867 6.224342 5.420669 7.405553 8.440467 7.994366 6.284644 4.660078 3.254074 3.258570 4.572029 5.632254 5.629238 2.602063 4.969433 6.643189 6.651443 5.556022 2.562241 1.435889 3.472706 2.407800 2.781036 2.442135 1.393161 0.000000 4.831811 5.245545 5.502946 5.376060 4.943597 4.653956 5.744311 6.158171 5.946504 5.234018 4.871776 4.065702 5.078847 6.413673 6.937049 6.240511 5.017783 7.210701 8.028740 6.947173 5.141059 2.646519 2.179080 2.291966 1.096887 2.142510 3.416743 3.862116 3.407979 0.000000 7.108023 7.524673 7.850999 7.795707 7.380131 7.027777 7.857732 8.406668 8.306716 7.599535 7.048757 5.981086 6.641450 8.035278 8.829700 8.360003 6.214855 8.622210 9.917111 9.176570 7.188670 4.602185 3.464059 4.607245 2.142517 1.097179 2.170326 3.394818 3.878053 2.446429 0.000000 8.404281 9.145486 9.675765 9.553134 8.847823 8.252786 9.486713 10.383377 10.167044 8.958774 7.838446 6.509687 6.663818 7.976144 9.055160 8.957484 5.910380 8.271959 10.071879 9.929645 8.208132 5.416016 3.999590 5.894069 3.427593 2.185605 1.094299 2.178963 3.436016 4.320630 2.519879 0.000000 7.833564 8.898511 9.583304 9.359840 8.364935 7.552311 9.328824 10.472104 10.089279 8.391340 6.735570 5.318200 5.007269 6.137096 7.361869 7.583352 4.098835 6.221540 8.273468 8.636381 7.459930 4.702532 3.456661 5.562233 3.862624 3.395196 2.161591 1.097499 2.144417 4.959307 4.313185 2.510202 0.000000 5.867086 7.097675 7.804901 7.500067 6.356358 5.443483 7.649482 8.797130 8.293010 6.370064 4.437180 3.040576 2.631432 3.797194 4.960086 5.181775 1.864654 4.063460 5.901113 6.243358 5.524340 2.850748 2.193218 3.899713 3.414762 3.869361 3.406199 2.131180 1.090728 4.336864 4.966285 4.304652 2.421613 0.000000 C19H14O(2-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.20269999999994 AuxInfo=1/0/N:1;2;3;4;5;6;11;12;13;14;15;16;22;23;25;26;27;28;29;21;7;8;9;10;17;18;19;20;24;30;31;32;33;34/rA:34nC0C0C0C0C0C0H0H0H0H0C0C0C0C0C0C0H0H0H0H0O0C0C0H0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2676,-.9197,1.1156;-3.0307,-2.1375,.9764;-3.5596,-2.5744,-.2335;-3.3725,-1.8378,-1.4084;-2.6319,-.6473,-1.3204;-2.0839,-.1829,-.1275;-3.1885,-2.7205,1.8928;-4.1328,-3.5111,-.2623;-3.786,-2.1744,-2.3647;-2.4656,-.0535,-2.2293;-1.3235,1.1044,-.1111;.1213,1.128,-.1869;.708,2.429,-.2297;-.042,3.6018,-.161;-1.4311,3.5586,-.0562;-2.0423,2.2945,-.045;1.7857,2.5252,-.369;.4779,4.5673,-.2011;-2.0287,4.4738,.0059;-3.1351,2.2273,.0255;-1.8136,-.5278,2.225;.8443,-.1035,-.2682;2.2287,-.3972,-.1534;.2098,-.9834,-.4198;2.6749,-1.7388,-.4253;3.9994,-2.1315,-.3344;5.0063,-1.226,.0438;4.6098,.0802,.346;3.2812,.4896,.2559;1.9208,-2.4784,-.7212;4.2616,-3.1718,-.564;6.0539,-1.5348,.1125;5.3596,.8111,.6747;3.0438,1.5098,.56; 0.4785966 0.2384218 0.1789519 1 -806.955964603 0.0000 PT4437.400S 2022-02-27T14:20:42.000 GINC-C6642 UVIQOSKI 2022-02-27T00:00:00.000 0 dianion wavefunction stability -2 1 Version=ES64L-G16RevC.01 HF=-806.9559646 S2=0. S2-1=0. S2A=0. RMSD=2.631e-09 PG=C01 [X(C19H14O1)] 0 2.2860615895 -0.9227976326 -1.0726810016 0 3.093418281 -2.1043309513 -0.8801232186 0 3.6492758322 -2.4594538707 0.3443037508 0 3.4474473392 -1.670296395 1.4820891209 0 2.6640571568 -0.5126512561 1.3418076806 0 2.0882591154 -0.1298313979 0.1331793679 0 3.2629875785 -2.7278754248 -1.7673046088 0 4.2556930518 -3.3727036087 0.4143749613 0 3.8818973912 -1.9424727353 2.4495276219 0 2.4854869802 0.1210468519 2.221016923 0 1.2823728655 1.1274090007 0.0596496457 0 -0.1615314088 1.1041859938 0.1508205336 0 -0.793859338 2.384234828 0.1337244053 0 -0.0868238628 3.5775743845 -0.0034589172 0 1.3018815337 3.5777878529 -0.1219078305 0 1.9576130278 2.3370340314 -0.0754481539 0 -1.8728528095 2.4496168174 0.2803320249 0 -0.6403657592 4.5250038027 -0.0068028976 0 1.8658245224 4.509035192 -0.2376211614 0 3.0513383828 2.3047034502 -0.1550575489 0 1.8075926027 -0.6047575733 -2.1953268479 0 -0.8393824397 -0.1461452478 0.3033230504 0 -2.2134868077 -0.4937947281 0.2196439157 0 -0.1725380434 -0.9942645692 0.4924093585 0 -2.6089287243 -1.8344313981 0.5649439461 0 -3.9193687624 -2.2774843969 0.5095181338 0 -4.9615725704 -1.428571416 0.097083528 0 -4.6148492291 -0.1266032676 -0.276001763 0 -3.300881112 0.3332858488 -0.2222695383 0 -1.8261193835 -2.5308178193 0.8896233548 0 -4.1421425475 -3.31318345 0.7950011643 0 -5.998101227 -1.7770577774 0.0564027471 0 -5.3933821863 0.5596259592 -0.633043868 0 -3.1029730391 1.3441749026 -0.5809098791 Gaussian 16 GINC-C6642 UVIQOSKI dianion frequencies and NBO ES64L-G16RevC.01 27-Feb-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 96 C1[X(C19H14O)] UwB97XD def2SVPP Freq #UwB97XD/Def2SVPP Freq=NoRaman SCRF=(PCM,solvent=TetraHydroFuran)Integral=UltraFineGrid POP=NBORead #SCF=Tight geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.20269999999994 AuxInfo=1/0/N:1;2;3;4;5;6;11;12;13;14;15;16;22;23;25;26;27;28;29;21;7;8;9;10;17;18;19;20;24;30;31;32;33;34/rA:34nC0C0C0C0C0C0H0H0H0H0C0C0C0C0C0C0H0H0H0H0O0C0C0H0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2861,-.9228,-1.0727;3.0934,-2.1043,-.8801;3.6493,-2.4595,.3443;3.4474,-1.6703,1.4821;2.6641,-.5127,1.3418;2.0883,-.1298,.1332;3.263,-2.7279,-1.7673;4.2557,-3.3727,.4144;3.8819,-1.9425,2.4495;2.4855,.121,2.221;1.2824,1.1274,.0597;-.1615,1.1042,.1508;-.7939,2.3842,.1337;-.0868,3.5776,-.0035;1.3019,3.5778,-.1219;1.9576,2.337,-.0754;-1.8729,2.4496,.2803;-.6404,4.525,-.0068;1.8658,4.509,-.2376;3.0513,2.3047,-.1551;1.8076,-.6048,-2.1953;-.8394,-.1461,.3033;-2.2135,-.4938,.2196;-.1725,-.9943,.4924;-2.6089,-1.8344,.5649;-3.9194,-2.2775,.5095;-4.9616,-1.4286,.0971;-4.6148,-.1266,-.276;-3.3009,.3333,-.2223;-1.8261,-2.5308,.8896;-4.1421,-3.3132,.795;-5.9981,-1.7771,.0564;-5.3934,.5596,-.633;-3.103,1.3442,-.5809; Mem=100Gb NProcShared=24 Chk=dianion.chk #UwB97XD/Def2SVPP Freq=NoRaman SCRF=(PCM,solvent=TetraHydroFuran) Inte 1/10=4,29=2,30=1,38=1/1,3 2/12=2,40=1/2 3/5=43,7=202,11=2,14=-4,25=1,30=1,70=2201,71=2,72=20,74=-58,75=-5,116=2,140=1/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=20,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2/1,7 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 dianion frequencies and NBO Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "dianion.chk" Charge = -2 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 14 14 15 15 16 22 22 23 23 25 25 26 26 27 27 28 28 29 2 6 21 3 7 4 8 5 9 6 10 11 12 16 13 22 14 17 15 18 16 19 20 23 24 25 29 26 30 27 31 28 32 29 33 34 1.4439 1.4567 1.2611 1.3908 1.0976 1.3993 1.0985 1.4048 1.0949 1.3924 1.0984 1.4952 1.447 1.3919 1.4278 1.4304 1.3938 1.0909 1.3937 1.0973 1.4041 1.0948 1.0971 1.4199 1.0953 1.4398 1.4359 1.3844 1.0969 1.406 1.0972 1.398 1.0943 1.3932 1.0975 1.0907 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 12 11 11 13 12 12 14 13 13 15 14 14 16 11 11 15 12 12 23 22 22 25 23 23 26 25 25 27 26 26 28 27 27 29 23 23 28 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 22 22 22 23 23 23 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 6 21 21 3 7 7 4 8 8 5 9 9 6 10 10 5 11 11 12 16 16 13 22 22 14 17 17 15 18 18 16 19 19 15 20 20 23 24 24 25 29 29 26 30 30 27 31 31 28 32 32 29 33 33 28 34 34 114.2653 122.4941 123.2371 123.3542 116.3253 120.3192 120.9436 119.2798 119.7766 117.6437 121.4016 120.9546 122.9445 119.0878 117.9658 120.8448 119.3543 119.7853 121.4169 118.2975 120.2754 115.2636 119.5795 125.1035 122.962 119.3515 117.6229 120.9252 118.923 120.1488 117.5396 121.4898 120.9681 122.9961 117.7143 119.2882 131.7861 113.9994 114.1906 118.6632 127.589 113.7135 123.2555 117.7842 118.9601 121.3421 118.9385 119.7194 117.1756 121.3816 121.4372 122.0754 119.5502 118.3718 122.4102 119.8433 117.6709 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 6 6 21 21 2 2 21 21 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 1 1 5 5 6 6 16 16 6 6 12 12 11 11 22 22 11 11 13 13 12 12 17 17 13 13 18 18 14 14 19 19 12 12 24 24 22 22 29 29 22 22 25 25 23 23 30 30 25 25 31 31 26 26 32 32 27 27 33 33 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 12 12 12 12 16 16 16 16 13 13 13 13 22 22 22 22 14 14 14 14 15 15 15 15 16 16 16 16 23 23 23 23 25 25 25 25 29 29 29 29 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 3 7 3 7 5 11 5 11 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 11 12 16 12 16 13 22 13 22 15 20 15 20 14 17 14 17 23 24 23 24 15 18 15 18 16 19 16 19 11 20 11 20 25 29 25 29 26 30 26 30 28 34 28 34 27 31 27 31 28 32 28 32 29 33 29 33 23 34 23 34 -0.5107 179.9185 178.8339 -0.7369 0.7427 179.3001 -178.5964 -0.0389 0.1016 -179.8266 179.656 -0.2723 0.1043 -179.9669 -179.9678 -0.039 0.1491 179.6464 -179.78 -0.2827 -0.6011 -179.1524 179.8962 1.345 84.0887 -97.0704 -97.3384 81.5026 176.9416 -0.5353 -1.8767 -179.3536 -178.4359 1.9907 0.4188 -179.1546 1.9691 -175.059 179.2869 2.2587 -169.2151 8.8694 13.5742 -168.3413 -0.5444 -179.9222 176.5321 -2.8458 -1.0271 179.535 178.3432 -1.0947 1.087 -179.346 -179.472 0.0949 -173.4799 8.7948 8.4384 -169.2868 -179.5849 0.6 -1.5535 178.6314 179.2163 2.4527 1.3963 -175.3673 0.3634 -179.6129 -179.8235 0.2001 1.0673 -179.7816 -178.9565 0.1945 -1.2184 178.1764 179.631 -0.9742 -0.0581 176.7723 -179.4598 -2.6294 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00836 0.01065 0.01172 0.01281 0.01398 0.01528 0.01567 0.01595 0.01765 0.01794 0.01823 0.01847 0.01905 0.02063 0.02074 0.02139 0.02225 0.02279 0.02311 0.02411 0.02443 0.02538 0.02739 0.02873 0.02945 0.03068 0.03175 0.03254 0.03258 0.04607 0.06763 0.10391 0.10643 0.10731 0.10885 0.11178 0.11613 0.11839 0.12112 0.12180 0.12240 0.12277 0.12457 0.12693 0.13255 0.16775 0.17540 0.18023 0.18472 0.18757 0.19147 0.19219 0.19286 0.19333 0.19929 0.20591 0.21081 0.21625 0.23651 0.29352 0.30721 0.32309 0.32988 0.33657 0.34841 0.34922 0.35079 0.35138 0.35211 0.35310 0.35333 0.35388 0.35445 0.35672 0.35813 0.35890 0.36063 0.36536 0.36576 0.37705 0.40257 0.40710 0.41320 0.43156 0.45034 0.45682 0.45966 0.46219 0.47162 0.47239 0.51294 0.51706 0.52368 0.54371 0.64868 0.69387 Angle between quadratic step and forces= 63.09 degrees. 1 2 0.00017834 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.72863 2.75279 2.38317 2.62822 2.07410 2.64431 2.07584 2.65473 2.06902 2.63132 2.07566 2.82545 2.73437 2.63032 2.69818 2.70308 2.63397 2.06144 2.63380 2.07357 2.65344 2.06892 2.07321 2.68316 2.06987 2.72075 2.71344 2.61618 2.07282 2.65703 2.07337 2.64192 2.06792 2.63269 2.07397 2.06118 1.99431 2.13793 2.15089 2.15294 2.03026 2.09997 2.11086 2.08182 2.09050 2.05327 2.11886 2.11106 2.14579 2.07847 2.05889 2.10914 2.08313 2.09065 2.11912 2.06468 2.09920 2.01173 2.08706 2.18347 2.14609 2.08308 2.05291 2.11054 2.07560 2.09699 2.05145 2.12040 2.11129 2.14669 2.05450 2.08197 2.30010 1.98966 1.99300 2.07106 2.22685 1.98467 2.15121 2.05572 2.07625 2.11782 2.07587 2.08950 2.04510 2.11851 2.11948 2.13062 2.08654 2.06598 2.13646 2.09166 2.05374 -0.00891 3.14017 3.12124 -0.01286 0.01296 3.12938 -3.11709 -0.00068 0.00177 -3.13857 3.13559 -0.00475 0.00182 -3.14101 -3.14103 -0.00068 0.00260 3.13542 -3.13775 -0.00493 -0.01049 -3.12680 3.13978 0.02347 1.46762 -1.69420 -1.69888 1.42249 3.08821 -0.00934 -0.03275 -3.13031 -3.11429 0.03474 0.00731 -3.12684 0.03437 -3.05536 3.12915 0.03942 -2.95336 0.15480 0.23691 -2.93811 -0.00950 -3.14023 3.08107 -0.04967 -0.01793 3.13348 3.11268 -0.01911 0.01897 -3.13018 -3.13238 0.00166 -3.02780 0.15350 0.14728 -2.95461 -3.13435 0.01047 -0.02711 3.11771 3.12792 0.04281 0.02437 -3.06074 0.00634 -3.13484 -3.13851 0.00349 0.01863 -3.13778 -3.12338 0.00340 -0.02126 3.10977 3.13515 -0.01700 -0.00101 3.08526 -3.13216 -0.04589 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00003 -0.00001 0.00000 0.00001 -0.00000 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 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 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-0.00008 -0.00003 -0.00008 -0.00006 0.00009 0.00011 -0.00013 -0.00010 -0.00030 -0.00028 0.00001 -0.00001 -0.00001 -0.00004 0.00002 0.00010 0.00005 0.00013 0.00001 -0.00005 -0.00006 -0.00012 -0.00002 -0.00009 -0.00004 -0.00011 -0.00001 -0.00005 0.00004 0.00001 0.00001 -0.00000 -0.00006 -0.00007 -0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00003 -0.00000 -0.00003 -0.00001 0.00001 0.00002 0.00004 0.00004 0.00005 0.00002 0.00003 2.72863 2.75278 2.38317 2.62822 2.07410 2.64432 2.07584 2.65472 2.06903 2.63133 2.07566 2.82545 2.73441 2.63028 2.69818 2.70298 2.63396 2.06145 2.63381 2.07357 2.65346 2.06891 2.07321 2.68318 2.06987 2.72072 2.71345 2.61620 2.07281 2.65700 2.07337 2.64194 2.06793 2.63268 2.07397 2.06117 1.99431 2.13793 2.15089 2.15294 2.03026 2.09996 2.11086 2.08182 2.09050 2.05328 2.11885 2.11106 2.14578 2.07849 2.05888 2.10914 2.08309 2.09068 2.11912 2.06466 2.09923 2.01170 2.08704 2.18352 2.14611 2.08312 2.05285 2.11054 2.07560 2.09700 2.05146 2.12039 2.11129 2.14668 2.05451 2.08197 2.30016 1.98967 1.99293 2.07107 2.22683 1.98469 2.15121 2.05575 2.07622 2.11782 2.07585 2.08952 2.04510 2.11855 2.11944 2.13062 2.08651 2.06601 2.13645 2.09167 2.05375 -0.00879 3.14023 3.12141 -0.01275 0.01287 3.12936 -3.11723 -0.00075 0.00171 -3.13861 3.13558 -0.00473 0.00180 -3.14099 -3.14108 -0.00068 0.00265 3.13537 -3.13775 -0.00503 -0.01048 -3.12686 3.13989 0.02351 1.46747 -1.69432 -1.69896 1.42243 3.08836 -0.00936 -0.03264 -3.13036 -3.11441 0.03469 0.00723 -3.12686 0.03429 -3.05541 3.12923 0.03953 -2.95349 0.15470 0.23661 -2.93839 -0.00949 -3.14025 3.08106 -0.04970 -0.01790 3.13357 3.11273 -0.01898 0.01898 -3.13022 -3.13244 0.00154 -3.02781 0.15341 0.14723 -2.95472 -3.13436 0.01043 -0.02707 3.11772 3.12792 0.04280 0.02431 -3.06080 0.00633 -3.13486 -3.13850 0.00351 0.01862 -3.13782 -3.12338 0.00336 -0.02127 3.10978 3.13517 -0.01696 -0.00097 3.08531 -3.13214 -0.04586 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000004 0.000733 0.000178 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.971832e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 14 14 15 15 16 22 22 23 23 25 25 26 26 27 27 28 28 29 2 6 21 3 7 4 8 5 9 6 10 11 12 16 13 22 14 17 15 18 16 19 20 23 24 25 29 26 30 27 31 28 32 29 33 34 1.4439 1.4567 1.2611 1.3908 1.0976 1.3993 1.0985 1.4048 1.0949 1.3924 1.0984 1.4952 1.447 1.3919 1.4278 1.4304 1.3938 1.0909 1.3937 1.0973 1.4041 1.0948 1.0971 1.4199 1.0953 1.4398 1.4359 1.3844 1.0969 1.406 1.0972 1.398 1.0943 1.3932 1.0975 1.0907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 12 11 11 13 12 12 14 13 13 15 14 14 16 11 11 15 12 12 23 22 22 25 23 23 26 25 25 27 26 26 28 27 27 29 23 23 28 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 22 22 22 23 23 23 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 6 21 21 3 7 7 4 8 8 5 9 9 6 10 10 5 11 11 12 16 16 13 22 22 14 17 17 15 18 18 16 19 19 15 20 20 23 24 24 25 29 29 26 30 30 27 31 31 28 32 32 29 33 33 28 34 34 114.2653 122.4941 123.2371 123.3542 116.3253 120.3192 120.9436 119.2798 119.7766 117.6437 121.4016 120.9546 122.9445 119.0878 117.9658 120.8448 119.3543 119.7853 121.4169 118.2975 120.2754 115.2636 119.5795 125.1035 122.962 119.3515 117.6229 120.9252 118.923 120.1488 117.5396 121.4898 120.9681 122.9961 117.7143 119.2882 131.7861 113.9994 114.1906 118.6632 127.589 113.7135 123.2555 117.7842 118.9601 121.3421 118.9385 119.7194 117.1756 121.3816 121.4372 122.0754 119.5502 118.3718 122.4102 119.8433 117.6709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 6 6 21 21 2 2 21 21 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 1 1 5 5 6 6 16 16 6 6 12 12 11 11 22 22 11 11 13 13 12 12 17 17 13 13 18 18 14 14 19 19 12 12 24 24 22 22 29 29 22 22 25 25 23 23 30 30 25 25 31 31 26 26 32 32 27 27 33 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 12 12 12 12 16 16 16 16 13 13 13 13 22 22 22 22 14 14 14 14 15 15 15 15 16 16 16 16 23 23 23 23 25 25 25 25 29 29 29 29 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 3 7 3 7 5 11 5 11 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 11 12 16 12 16 13 22 13 22 15 20 15 20 14 17 14 17 23 24 23 24 15 18 15 18 16 19 16 19 11 20 11 20 25 29 25 29 26 30 26 30 28 34 28 34 27 31 27 31 28 32 28 32 29 33 29 33 23 34 23 -0.5107 179.9185 178.8339 -0.7369 0.7427 179.3001 -178.5964 -0.0389 0.1016 -179.8266 179.656 -0.2723 0.1043 -179.9669 -179.9678 -0.039 0.1491 179.6464 -179.78 -0.2827 -0.6011 -179.1524 179.8962 1.345 84.0887 -97.0704 -97.3384 81.5026 176.9416 -0.5353 -1.8767 -179.3536 -178.4359 1.9907 0.4188 -179.1546 1.9691 -175.059 179.2869 2.2587 -169.2151 8.8694 13.5742 -168.3413 -0.5444 -179.9222 176.5321 -2.8458 -1.0271 179.535 178.3432 -1.0947 1.087 -179.346 -179.472 0.0949 -173.4799 8.7948 8.4384 -169.2868 -179.5849 0.6 -1.5535 178.6314 179.2163 2.4527 1.3963 -175.3673 0.3634 -179.6129 -179.8235 0.2001 1.0673 -179.7816 -178.9565 0.1945 -1.2184 178.1764 179.631 -0.9742 -0.0581 176.7723 -179.4598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVPP (5D, 7F) 328 A 308 A 308 556 328 69 69 1346.3935303944 34 34 34 1.00e+00 60 F 0.000000 1.443927 0.000000 2.495498 1.390795 0.000000 2.904208 2.427709 1.399307 0.000000 2.478075 2.766726 2.399106 1.404821 0.000000 1.456716 2.436345 2.812203 2.457638 1.392436 0.000000 2.166839 1.097567 2.163367 3.422142 3.864261 3.426610 0.000000 3.477474 2.152993 1.098488 2.165979 3.401961 3.910634 2.482135 0.000000 3.999048 3.425562 2.180218 1.094881 2.180497 3.445036 4.333772 2.515379 0.000000 3.460900 3.865095 3.396386 2.163398 1.098394 2.140046 4.962618 4.313221 2.502058 0.000000 2.548119 3.821937 4.306837 3.812878 2.498555 1.495163 4.703596 5.405319 4.679019 2.670535 0.000000 3.405338 4.685309 5.221036 4.742864 3.466492 2.566061 5.485547 6.294750 5.560171 3.501283 1.446966 0.000000 4.677370 6.023789 6.576254 6.020465 4.669968 3.824544 6.797469 7.662838 6.778351 4.498102 2.428135 1.427815 0.000000 5.198766 6.570124 7.108100 6.499083 5.109504 4.300525 7.354664 8.205998 7.227642 4.848985 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AuxInfo=1/0/N:1;2;3;4;5;6;11;12;13;14;15;16;22;23;25;26;27;28;29;21;7;8;9;10;17;18;19;20;24;30;31;32;33;34/rA:34nC0C0C0C0C0C0H0H0H0H0C0C0C0C0C0C0H0H0H0H0O0C0C0H0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2676,-.9197,1.1156;-3.0307,-2.1375,.9764;-3.5596,-2.5744,-.2335;-3.3725,-1.8378,-1.4084;-2.6319,-.6473,-1.3204;-2.0839,-.1829,-.1275;-3.1885,-2.7205,1.8928;-4.1328,-3.5111,-.2623;-3.786,-2.1744,-2.3647;-2.4656,-.0535,-2.2293;-1.3235,1.1044,-.1111;.1213,1.128,-.1869;.708,2.429,-.2297;-.042,3.6018,-.161;-1.4311,3.5586,-.0562;-2.0423,2.2945,-.045;1.7857,2.5252,-.369;.4779,4.5673,-.2011;-2.0287,4.4738,.0059;-3.1351,2.2273,.0255;-1.8136,-.5278,2.225;.8443,-.1035,-.2682;2.2287,-.3972,-.1534;.2098,-.9834,-.4198;2.6749,-1.7388,-.4253;3.9994,-2.1315,-.3344;5.0063,-1.226,.0438;4.6098,.0802,.346;3.2812,.4896,.2559;1.9208,-2.4784,-.7212;4.2616,-3.1718,-.564;6.0539,-1.5348,.1125;5.3596,.8111,.6747;3.0438,1.5098,.56; 0.4785966 0.2384218 0.1789519 1 -806.955964603 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111 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. Keep R1 and R2 ints in memory in canonical form, NReq=4571407685. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 3.30D-14 1.00D-09 XBig12= 4.00D+02 1.02D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 3.30D-14 1.00D-09 XBig12= 2.62D+01 7.57D-01. 102 vectors produced by pass 2 Test12= 3.30D-14 1.00D-09 XBig12= 5.03D-01 5.85D-02. 102 vectors produced by pass 3 Test12= 3.30D-14 1.00D-09 XBig12= 6.01D-03 7.30D-03. 102 vectors produced by pass 4 Test12= 3.30D-14 1.00D-09 XBig12= 4.31D-05 4.88D-04. 102 vectors produced by pass 5 Test12= 3.30D-14 1.00D-09 XBig12= 2.44D-07 3.32D-05. 102 vectors produced by pass 6 Test12= 3.30D-14 1.00D-09 XBig12= 1.44D-09 2.00D-06. 47 vectors produced by pass 7 Test12= 3.30D-14 1.00D-09 XBig12= 6.26D-12 1.63D-07. 6 vectors produced by pass 8 Test12= 3.30D-14 1.00D-09 XBig12= 5.90D-14 7.74D-08. 3 vectors produced by pass 9 Test12= 3.30D-14 1.00D-09 XBig12= 2.87D-15 1.82D-08. 2 vectors produced by pass 10 Test12= 3.30D-14 1.00D-09 XBig12= 3.48D-17 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 772 with 105 vectors. Isotropic polarizability for W= 0.000000 334.55 Bohr**3. 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AuxInfo=1/0/N:1;2;3;4;5;6;11;12;13;14;15;16;22;23;25;26;27;28;29;21;7;8;9;10;17;18;19;20;24;30;31;32;33;34/rA:34nC0C0C0C0C0C0H0H0H0H0C0C0C0C0C0C0H0H0H0H0O0C0C0H0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2861,-.9228,-1.0727;3.0934,-2.1043,-.8801;3.6493,-2.4595,.3443;3.4474,-1.6703,1.4821;2.6641,-.5127,1.3418;2.0883,-.1298,.1332;3.263,-2.7279,-1.7673;4.2557,-3.3727,.4144;3.8819,-1.9425,2.4495;2.4855,.121,2.221;1.2824,1.1274,.0596;-.1615,1.1042,.1508;-.7939,2.3842,.1337;-.0868,3.5776,-.0035;1.3019,3.5778,-.1219;1.9576,2.337,-.0754;-1.8729,2.4496,.2803;-.6404,4.525,-.0068;1.8658,4.509,-.2376;3.0513,2.3047,-.1551;1.8076,-.6048,-2.1953;-.8394,-.1461,.3033;-2.2135,-.4938,.2196;-.1725,-.9943,.4924;-2.6089,-1.8344,.5649;-3.9194,-2.2775,.5095;-4.9616,-1.4286,.0971;-4.6148,-.1266,-.276;-3.3009,.3333,-.2223;-1.8261,-2.5308,.8896;-4.1421,-3.3132,.795;-5.9981,-1.7771,.0564;-5.3934,.5596,-.633;-3.103,1.3442,-.5809; Gaussian 16 27-Feb-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 96 C1[X(C19H14O)] UwB97XD def2SVPP SP #UwB97XD/Def2SVPP SCRF=(PCM,solvent=TetraHydroFuran) Integral=UltraFineGrid POP=NONE #SCF=Tight geom=check guess=read output=wfn 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.20269999999994 AuxInfo=1/0/N:1;2;3;4;5;6;11;12;13;14;15;16;22;23;25;26;27;28;29;21;7;8;9;10;17;18;19;20;24;30;31;32;33;34/rA:34nC0C0C0C0C0C0H0H0H0H0C0C0C0C0C0C0H0H0H0H0O0C0C0H0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2861,-.9228,-1.0727;3.0934,-2.1043,-.8801;3.6493,-2.4595,.3443;3.4474,-1.6703,1.4821;2.6641,-.5127,1.3418;2.0883,-.1298,.1332;3.263,-2.7279,-1.7673;4.2557,-3.3727,.4144;3.8819,-1.9425,2.4495;2.4855,.121,2.221;1.2824,1.1274,.0597;-.1615,1.1042,.1508;-.7939,2.3842,.1337;-.0868,3.5776,-.0035;1.3019,3.5778,-.1219;1.9576,2.337,-.0754;-1.8729,2.4496,.2803;-.6404,4.525,-.0068;1.8658,4.509,-.2376;3.0513,2.3047,-.1551;1.8076,-.6048,-2.1953;-.8394,-.1461,.3033;-2.2135,-.4938,.2196;-.1725,-.9943,.4924;-2.6089,-1.8344,.5649;-3.9194,-2.2775,.5095;-4.9616,-1.4286,.0971;-4.6148,-.1266,-.276;-3.3009,.3333,-.2223;-1.8261,-2.5308,.8896;-4.1421,-3.3132,.795;-5.9981,-1.7771,.0564;-5.3934,.5596,-.633;-3.103,1.3442,-.5809; Mem=100Gb NProcShared=24 Chk=dianion.chk #UwB97XD/Def2SVPP SCRF=(PCM,solvent=TetraHydroFuran) Integral=UltraFin 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=202,11=2,14=-4,25=1,30=1,70=2201,72=20,74=-58,75=-5,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=20/2 99/5=1,6=100,9=1/99 dianion wfn Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "dianion.chk" Charge = -2 Multiplicity = 1 def2SVPP (5D, 7F) 328 A 308 A 308 556 328 69 69 1346.3935303944 34 34 34 1.00e+00 60 F 0.000000 1.443927 0.000000 2.495498 1.390795 0.000000 2.904208 2.427709 1.399307 0.000000 2.478075 2.766726 2.399106 1.404821 0.000000 1.456716 2.436345 2.812203 2.457638 1.392436 0.000000 2.166839 1.097567 2.163367 3.422142 3.864261 3.426610 0.000000 3.477474 2.152993 1.098488 2.165979 3.401961 3.910634 2.482135 0.000000 3.999048 3.425562 2.180218 1.094881 2.180497 3.445036 4.333772 2.515379 0.000000 3.460900 3.865095 3.396386 2.163398 1.098394 2.140046 4.962618 4.313221 2.502058 0.000000 2.548119 3.821937 4.306837 3.812878 2.498555 1.495163 4.703596 5.405319 4.679019 2.670535 0.000000 3.405338 4.685309 5.221036 4.742864 3.466492 2.566061 5.485547 6.294750 5.560171 3.501283 1.446966 0.000000 4.677370 6.023789 6.576254 6.020465 4.669968 3.824544 6.797469 7.662838 6.778351 4.498102 2.428135 1.427815 0.000000 5.198766 6.570124 7.108100 6.499083 5.109504 4.300525 7.354664 8.205998 7.227642 4.848985 2.807489 2.479321 1.393836 0.000000 4.704025 6.005911 6.494298 5.892253 4.552986 3.798671 6.805487 7.571125 6.613776 4.340424 2.457173 2.886982 2.425293 1.393748 0.000000 3.424741 4.654383 5.103353 4.550190 3.260120 2.479117 5.497244 6.174318 5.328466 3.234656 1.391903 2.462090 2.759815 2.392456 1.404141 0.000000 5.522716 6.837320 7.388976 6.835459 5.521351 4.729230 7.574701 8.454375 7.557315 5.308825 3.428175 2.180729 1.090869 2.131367 3.393156 3.848600 0.000000 6.275238 7.658454 8.204081 7.570255 6.173810 5.397451 8.422576 9.301751 8.265148 5.842001 3.904483 3.457763 2.150860 1.097289 2.163976 3.397266 2.430782 0.000000 5.511690 6.756952 7.216590 6.606290 5.324388 4.658976 7.527607 8.261863 7.273739 5.067872 3.444442 3.981715 3.424411 2.176071 1.094826 2.179980 4.299673 2.516848 0.000000 3.441576 4.468453 4.827431 4.317149 3.213733 2.633925 5.288760 5.831610 5.050960 3.276320 2.135734 3.443448 3.856847 3.389874 2.163895 1.097095 4.945526 4.310498 2.504264 0.000000 1.261117 2.373147 3.644368 4.165079 3.640513 2.392963 2.609407 4.523855 5.259933 4.526635 2.891570 3.507470 4.596315 5.087730 4.695583 3.629122 5.385515 6.090697 5.476028 3.764912 0.000000 3.502139 4.549940 5.049864 4.699940 3.672447 2.932627 5.270889 6.031816 5.488485 3.847557 2.486597 1.430408 2.536466 3.811371 4.316655 3.759366 2.794024 4.685661 5.411236 4.621091 3.668795 0.000000 4.701073 5.653897 6.184767 5.918116 5.005002 4.317981 6.239459 7.083525 6.650170 5.144305 3.856804 2.601692 3.210261 4.598752 5.390015 5.049628 2.963678 5.264440 6.471335 5.974142 4.691852 1.419868 0.000000 2.915361 3.712488 4.095727 3.813237 2.999950 2.446936 4.462572 5.027155 4.600854 3.361116 2.608744 2.126099 3.453832 4.599450 4.843032 3.994691 3.846604 5.561510 5.913897 4.657873 3.361035 1.095327 2.119043 0.000000 5.241548 5.888788 6.293207 6.127625 5.491357 5.015541 6.380989 7.036475 6.759745 5.702591 4.916304 3.846651 4.612762 5.997825 6.712549 6.218081 4.356131 6.681658 7.804300 7.049075 5.351341 2.459685 1.439761 2.578205 0.000000 6.545678 7.151242 7.572634 7.455505 6.866501 6.391059 7.548047 8.248648 8.045845 7.050132 6.233281 5.068106 5.625092 7.016642 7.870474 7.494990 5.156185 7.569167 8.948940 8.368325 6.550747 3.751192 2.485077 3.960516 1.384421 0.000000 7.358829 8.142141 8.675860 8.525743 7.780648 7.168553 8.532732 9.425408 9.165427 7.897538 6.746947 5.427536 5.648776 6.988189 8.021374 7.879383 4.961261 7.357219 9.054311 8.843509 7.194123 4.321991 2.905306 4.824910 2.432807 1.406039 0.000000 6.992224 7.980837 8.609456 8.394909 7.466513 6.715586 8.429170 9.471025 9.106075 7.530684 6.038413 4.639942 4.590441 5.856469 6.982404 7.021894 3.803283 6.124250 7.968046 8.043402 6.720134 3.819705 2.479322 4.591015 2.765426 2.393120 1.398045 0.000000 5.789203 6.874723 7.511663 7.242867 6.224342 5.420669 7.405553 8.440467 7.994366 6.284644 4.660078 3.254074 3.258570 4.572029 5.632254 5.629238 2.602063 4.969433 6.643189 6.651443 5.556022 2.562241 1.435889 3.472706 2.407800 2.781036 2.442135 1.393161 0.000000 4.831811 5.245545 5.502946 5.376060 4.943597 4.653956 5.744311 6.158171 5.946504 5.234018 4.871776 4.065702 5.078847 6.413673 6.937049 6.240511 5.017783 7.210701 8.028740 6.947173 5.141059 2.646519 2.179080 2.291966 1.096887 2.142510 3.416743 3.862116 3.407979 0.000000 7.108023 7.524673 7.850999 7.795707 7.380131 7.027777 7.857732 8.406668 8.306716 7.599535 7.048757 5.981086 6.641450 8.035278 8.829700 8.360003 6.214855 8.622210 9.917111 9.176570 7.188670 4.602185 3.464059 4.607245 2.142517 1.097179 2.170326 3.394818 3.878053 2.446429 0.000000 8.404281 9.145486 9.675765 9.553134 8.847823 8.252786 9.486713 10.383377 10.167044 8.958774 7.838446 6.509687 6.663818 7.976144 9.055160 8.957484 5.910380 8.271959 10.071879 9.929645 8.208132 5.416016 3.999590 5.894069 3.427593 2.185605 1.094299 2.178963 3.436016 4.320630 2.519879 0.000000 7.833564 8.898511 9.583304 9.359840 8.364935 7.552311 9.328824 10.472104 10.089279 8.391340 6.735570 5.318200 5.007269 6.137096 7.361869 7.583352 4.098835 6.221540 8.273468 8.636381 7.459930 4.702532 3.456661 5.562233 3.862624 3.395196 2.161591 1.097499 2.144417 4.959307 4.313185 2.510202 0.000000 5.867086 7.097675 7.804901 7.500067 6.356358 5.443483 7.649482 8.797130 8.293010 6.370064 4.437180 3.040576 2.631432 3.797194 4.960086 5.181775 1.864654 4.063460 5.901113 6.243358 5.524340 2.850748 2.193218 3.899713 3.414762 3.869361 3.406199 2.131180 1.090728 4.336864 4.966285 4.304652 2.421613 0.000000 C19H14O(2-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.20269999999994 AuxInfo=1/0/N:1;2;3;4;5;6;11;12;13;14;15;16;22;23;25;26;27;28;29;21;7;8;9;10;17;18;19;20;24;30;31;32;33;34/rA:34nC0C0C0C0C0C0H0H0H0H0C0C0C0C0C0C0H0H0H0H0O0C0C0H0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2676,-.9197,1.1156;-3.0307,-2.1375,.9764;-3.5596,-2.5744,-.2335;-3.3725,-1.8378,-1.4084;-2.6319,-.6473,-1.3204;-2.0839,-.1829,-.1275;-3.1885,-2.7205,1.8928;-4.1328,-3.5111,-.2623;-3.786,-2.1744,-2.3647;-2.4656,-.0535,-2.2293;-1.3235,1.1044,-.1111;.1213,1.128,-.1869;.708,2.429,-.2297;-.042,3.6018,-.161;-1.4311,3.5586,-.0562;-2.0423,2.2945,-.045;1.7857,2.5252,-.369;.4779,4.5673,-.2011;-2.0287,4.4738,.0059;-3.1351,2.2273,.0255;-1.8136,-.5278,2.225;.8443,-.1035,-.2682;2.2287,-.3972,-.1534;.2098,-.9834,-.4198;2.6749,-1.7388,-.4253;3.9994,-2.1315,-.3344;5.0063,-1.226,.0438;4.6098,.0802,.346;3.2812,.4896,.2559;1.9208,-2.4784,-.7212;4.2616,-3.1718,-.564;6.0539,-1.5348,.1125;5.3596,.8111,.6747;3.0438,1.5098,.56; 0.4785966 0.2384218 0.1789519 1 -806.955964603 0.0000 PT174.600S 2022-02-27T14:26:16.000 GINC-C6642 UVIQOSKI 2022-02-27T00:00:00.000 0 dianionwfn -2 1 Version=ES64L-G16RevC.01 HF=-806.9559646 S2=0. S2-1=0. S2A=0. RMSD=1.402e-09 PG=C01 [X(C19H14O1)] 0 2.2860615895 -0.9227976326 -1.0726810016 0 3.093418281 -2.1043309513 -0.8801232186 0 3.6492758322 -2.4594538707 0.3443037508 0 3.4474473392 -1.670296395 1.4820891209 0 2.6640571568 -0.5126512561 1.3418076806 0 2.0882591154 -0.1298313979 0.1331793679 0 3.2629875785 -2.7278754248 -1.7673046088 0 4.2556930518 -3.3727036087 0.4143749613 0 3.8818973912 -1.9424727353 2.4495276219 0 2.4854869802 0.1210468519 2.221016923 0 1.2823728655 1.1274090007 0.0596496457 0 -0.1615314088 1.1041859938 0.1508205336 0 -0.793859338 2.384234828 0.1337244053 0 -0.0868238628 3.5775743845 -0.0034589172 0 1.3018815337 3.5777878529 -0.1219078305 0 1.9576130278 2.3370340314 -0.0754481539 0 -1.8728528095 2.4496168174 0.2803320249 0 -0.6403657592 4.5250038027 -0.0068028976 0 1.8658245224 4.509035192 -0.2376211614 0 3.0513383828 2.3047034502 -0.1550575489 0 1.8075926027 -0.6047575733 -2.1953268479 0 -0.8393824397 -0.1461452478 0.3033230504 0 -2.2134868077 -0.4937947281 0.2196439157 0 -0.1725380434 -0.9942645692 0.4924093585 0 -2.6089287243 -1.8344313981 0.5649439461 0 -3.9193687624 -2.2774843969 0.5095181338 0 -4.9615725704 -1.428571416 0.097083528 0 -4.6148492291 -0.1266032676 -0.276001763 0 -3.300881112 0.3332858488 -0.2222695383 0 -1.8261193835 -2.5308178193 0.8896233548 0 -4.1421425475 -3.31318345 0.7950011643 0 -5.998101227 -1.7770577774 0.0564027471 0 -5.3933821863 0.5596259592 -0.633043868 0 -3.1029730391 1.3441749026 -0.5809098791 Gaussian 16 27-Feb-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 96 C1[X(C19H14O)] UwB97XD def2SVPP SP #UwB97XD/Def2SVPP SCRF=(PCM,solvent=TetraHydroFuran) Integral=UltraFineGrid POP=NONE #SCF=Tight geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.20269999999994 AuxInfo=1/0/N:1;2;3;4;5;6;11;12;13;14;15;16;22;23;25;26;27;28;29;21;7;8;9;10;17;18;19;20;24;30;31;32;33;34/rA:34nC0C0C0C0C0C0H0H0H0H0C0C0C0C0C0C0H0H0H0H0O0C0C0H0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2861,-.9228,-1.0727;3.0934,-2.1043,-.8801;3.6493,-2.4595,.3443;3.4474,-1.6703,1.4821;2.6641,-.5127,1.3418;2.0883,-.1298,.1332;3.263,-2.7279,-1.7673;4.2557,-3.3727,.4144;3.8819,-1.9425,2.4495;2.4855,.121,2.221;1.2824,1.1274,.0597;-.1615,1.1042,.1508;-.7939,2.3842,.1337;-.0868,3.5776,-.0035;1.3019,3.5778,-.1219;1.9576,2.337,-.0754;-1.8729,2.4496,.2803;-.6404,4.525,-.0068;1.8658,4.509,-.2376;3.0513,2.3047,-.1551;1.8076,-.6048,-2.1953;-.8394,-.1461,.3033;-2.2135,-.4938,.2196;-.1725,-.9943,.4924;-2.6089,-1.8344,.5649;-3.9194,-2.2775,.5095;-4.9616,-1.4286,.0971;-4.6148,-.1266,-.276;-3.3009,.3333,-.2223;-1.8261,-2.5308,.8896;-4.1421,-3.3132,.795;-5.9981,-1.7771,.0564;-5.3934,.5596,-.633;-3.103,1.3442,-.5809; Mem=100Gb NProcShared=24 Chk=dianion.chk #UwB97XD/Def2SVPP SCRF=(PCM,solvent=TetraHydroFuran) Integral=UltraFin 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=202,11=2,14=-4,25=1,30=1,70=2201,72=20,74=-58,75=-5,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=20/2 99/5=1,6=200,9=1/99 dianion wfx Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "dianion.chk" Charge = -2 Multiplicity = 1 def2SVPP (5D, 7F) 328 A 308 A 308 556 328 69 69 1346.3935303944 34 34 34 1.00e+00 60 F 0.000000 1.443927 0.000000 2.495498 1.390795 0.000000 2.904208 2.427709 1.399307 0.000000 2.478075 2.766726 2.399106 1.404821 0.000000 1.456716 2.436345 2.812203 2.457638 1.392436 0.000000 2.166839 1.097567 2.163367 3.422142 3.864261 3.426610 0.000000 3.477474 2.152993 1.098488 2.165979 3.401961 3.910634 2.482135 0.000000 3.999048 3.425562 2.180218 1.094881 2.180497 3.445036 4.333772 2.515379 0.000000 3.460900 3.865095 3.396386 2.163398 1.098394 2.140046 4.962618 4.313221 2.502058 0.000000 2.548119 3.821937 4.306837 3.812878 2.498555 1.495163 4.703596 5.405319 4.679019 2.670535 0.000000 3.405338 4.685309 5.221036 4.742864 3.466492 2.566061 5.485547 6.294750 5.560171 3.501283 1.446966 0.000000 4.677370 6.023789 6.576254 6.020465 4.669968 3.824544 6.797469 7.662838 6.778351 4.498102 2.428135 1.427815 0.000000 5.198766 6.570124 7.108100 6.499083 5.109504 4.300525 7.354664 8.205998 7.227642 4.848985 2.807489 2.479321 1.393836 0.000000 4.704025 6.005911 6.494298 5.892253 4.552986 3.798671 6.805487 7.571125 6.613776 4.340424 2.457173 2.886982 2.425293 1.393748 0.000000 3.424741 4.654383 5.103353 4.550190 3.260120 2.479117 5.497244 6.174318 5.328466 3.234656 1.391903 2.462090 2.759815 2.392456 1.404141 0.000000 5.522716 6.837320 7.388976 6.835459 5.521351 4.729230 7.574701 8.454375 7.557315 5.308825 3.428175 2.180729 1.090869 2.131367 3.393156 3.848600 0.000000 6.275238 7.658454 8.204081 7.570255 6.173810 5.397451 8.422576 9.301751 8.265148 5.842001 3.904483 3.457763 2.150860 1.097289 2.163976 3.397266 2.430782 0.000000 5.511690 6.756952 7.216590 6.606290 5.324388 4.658976 7.527607 8.261863 7.273739 5.067872 3.444442 3.981715 3.424411 2.176071 1.094826 2.179980 4.299673 2.516848 0.000000 3.441576 4.468453 4.827431 4.317149 3.213733 2.633925 5.288760 5.831610 5.050960 3.276320 2.135734 3.443448 3.856847 3.389874 2.163895 1.097095 4.945526 4.310498 2.504264 0.000000 1.261117 2.373147 3.644368 4.165079 3.640513 2.392963 2.609407 4.523855 5.259933 4.526635 2.891570 3.507470 4.596315 5.087730 4.695583 3.629122 5.385515 6.090697 5.476028 3.764912 0.000000 3.502139 4.549940 5.049864 4.699940 3.672447 2.932627 5.270889 6.031816 5.488485 3.847557 2.486597 1.430408 2.536466 3.811371 4.316655 3.759366 2.794024 4.685661 5.411236 4.621091 3.668795 0.000000 4.701073 5.653897 6.184767 5.918116 5.005002 4.317981 6.239459 7.083525 6.650170 5.144305 3.856804 2.601692 3.210261 4.598752 5.390015 5.049628 2.963678 5.264440 6.471335 5.974142 4.691852 1.419868 0.000000 2.915361 3.712488 4.095727 3.813237 2.999950 2.446936 4.462572 5.027155 4.600854 3.361116 2.608744 2.126099 3.453832 4.599450 4.843032 3.994691 3.846604 5.561510 5.913897 4.657873 3.361035 1.095327 2.119043 0.000000 5.241548 5.888788 6.293207 6.127625 5.491357 5.015541 6.380989 7.036475 6.759745 5.702591 4.916304 3.846651 4.612762 5.997825 6.712549 6.218081 4.356131 6.681658 7.804300 7.049075 5.351341 2.459685 1.439761 2.578205 0.000000 6.545678 7.151242 7.572634 7.455505 6.866501 6.391059 7.548047 8.248648 8.045845 7.050132 6.233281 5.068106 5.625092 7.016642 7.870474 7.494990 5.156185 7.569167 8.948940 8.368325 6.550747 3.751192 2.485077 3.960516 1.384421 0.000000 7.358829 8.142141 8.675860 8.525743 7.780648 7.168553 8.532732 9.425408 9.165427 7.897538 6.746947 5.427536 5.648776 6.988189 8.021374 7.879383 4.961261 7.357219 9.054311 8.843509 7.194123 4.321991 2.905306 4.824910 2.432807 1.406039 0.000000 6.992224 7.980837 8.609456 8.394909 7.466513 6.715586 8.429170 9.471025 9.106075 7.530684 6.038413 4.639942 4.590441 5.856469 6.982404 7.021894 3.803283 6.124250 7.968046 8.043402 6.720134 3.819705 2.479322 4.591015 2.765426 2.393120 1.398045 0.000000 5.789203 6.874723 7.511663 7.242867 6.224342 5.420669 7.405553 8.440467 7.994366 6.284644 4.660078 3.254074 3.258570 4.572029 5.632254 5.629238 2.602063 4.969433 6.643189 6.651443 5.556022 2.562241 1.435889 3.472706 2.407800 2.781036 2.442135 1.393161 0.000000 4.831811 5.245545 5.502946 5.376060 4.943597 4.653956 5.744311 6.158171 5.946504 5.234018 4.871776 4.065702 5.078847 6.413673 6.937049 6.240511 5.017783 7.210701 8.028740 6.947173 5.141059 2.646519 2.179080 2.291966 1.096887 2.142510 3.416743 3.862116 3.407979 0.000000 7.108023 7.524673 7.850999 7.795707 7.380131 7.027777 7.857732 8.406668 8.306716 7.599535 7.048757 5.981086 6.641450 8.035278 8.829700 8.360003 6.214855 8.622210 9.917111 9.176570 7.188670 4.602185 3.464059 4.607245 2.142517 1.097179 2.170326 3.394818 3.878053 2.446429 0.000000 8.404281 9.145486 9.675765 9.553134 8.847823 8.252786 9.486713 10.383377 10.167044 8.958774 7.838446 6.509687 6.663818 7.976144 9.055160 8.957484 5.910380 8.271959 10.071879 9.929645 8.208132 5.416016 3.999590 5.894069 3.427593 2.185605 1.094299 2.178963 3.436016 4.320630 2.519879 0.000000 7.833564 8.898511 9.583304 9.359840 8.364935 7.552311 9.328824 10.472104 10.089279 8.391340 6.735570 5.318200 5.007269 6.137096 7.361869 7.583352 4.098835 6.221540 8.273468 8.636381 7.459930 4.702532 3.456661 5.562233 3.862624 3.395196 2.161591 1.097499 2.144417 4.959307 4.313185 2.510202 0.000000 5.867086 7.097675 7.804901 7.500067 6.356358 5.443483 7.649482 8.797130 8.293010 6.370064 4.437180 3.040576 2.631432 3.797194 4.960086 5.181775 1.864654 4.063460 5.901113 6.243358 5.524340 2.850748 2.193218 3.899713 3.414762 3.869361 3.406199 2.131180 1.090728 4.336864 4.966285 4.304652 2.421613 0.000000 C19H14O(2-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.20269999999994 AuxInfo=1/0/N:1;2;3;4;5;6;11;12;13;14;15;16;22;23;25;26;27;28;29;21;7;8;9;10;17;18;19;20;24;30;31;32;33;34/rA:34nC0C0C0C0C0C0H0H0H0H0C0C0C0C0C0C0H0H0H0H0O0C0C0H0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2676,-.9197,1.1156;-3.0307,-2.1375,.9764;-3.5596,-2.5744,-.2335;-3.3725,-1.8378,-1.4084;-2.6319,-.6473,-1.3204;-2.0839,-.1829,-.1275;-3.1885,-2.7205,1.8928;-4.1328,-3.5111,-.2623;-3.786,-2.1744,-2.3647;-2.4656,-.0535,-2.2293;-1.3235,1.1044,-.1111;.1213,1.128,-.1869;.708,2.429,-.2297;-.042,3.6018,-.161;-1.4311,3.5586,-.0562;-2.0423,2.2945,-.045;1.7857,2.5252,-.369;.4779,4.5673,-.2011;-2.0287,4.4738,.0059;-3.1351,2.2273,.0255;-1.8136,-.5278,2.225;.8443,-.1035,-.2682;2.2287,-.3972,-.1534;.2098,-.9834,-.4198;2.6749,-1.7388,-.4253;3.9994,-2.1315,-.3344;5.0063,-1.226,.0438;4.6098,.0802,.346;3.2812,.4896,.2559;1.9208,-2.4784,-.7212;4.2616,-3.1718,-.564;6.0539,-1.5348,.1125;5.3596,.8111,.6747;3.0438,1.5098,.56; 0.4785966 0.2384218 0.1789519 1 -806.955964603 0.0000 PT184.600S 2022-02-27T14:26:25.000 GINC-C6642 UVIQOSKI 2022-02-27T00:00:00.000 0 dianionwfx -2 1 Version=ES64L-G16RevC.01 HF=-806.9559646 S2=0. S2-1=0. S2A=0. RMSD=1.153e-09 PG=C01 [X(C19H14O1)] 0 2.2860615895 -0.9227976326 -1.0726810016 0 3.093418281 -2.1043309513 -0.8801232186 0 3.6492758322 -2.4594538707 0.3443037508 0 3.4474473392 -1.670296395 1.4820891209 0 2.6640571568 -0.5126512561 1.3418076806 0 2.0882591154 -0.1298313979 0.1331793679 0 3.2629875785 -2.7278754248 -1.7673046088 0 4.2556930518 -3.3727036087 0.4143749613 0 3.8818973912 -1.9424727353 2.4495276219 0 2.4854869802 0.1210468519 2.221016923 0 1.2823728655 1.1274090007 0.0596496457 0 -0.1615314088 1.1041859938 0.1508205336 0 -0.793859338 2.384234828 0.1337244053 0 -0.0868238628 3.5775743845 -0.0034589172 0 1.3018815337 3.5777878529 -0.1219078305 0 1.9576130278 2.3370340314 -0.0754481539 0 -1.8728528095 2.4496168174 0.2803320249 0 -0.6403657592 4.5250038027 -0.0068028976 0 1.8658245224 4.509035192 -0.2376211614 0 3.0513383828 2.3047034502 -0.1550575489 0 1.8075926027 -0.6047575733 -2.1953268479 0 -0.8393824397 -0.1461452478 0.3033230504 0 -2.2134868077 -0.4937947281 0.2196439157 0 -0.1725380434 -0.9942645692 0.4924093585 0 -2.6089287243 -1.8344313981 0.5649439461 0 -3.9193687624 -2.2774843969 0.5095181338 0 -4.9615725704 -1.428571416 0.097083528 0 -4.6148492291 -0.1266032676 -0.276001763 0 -3.300881112 0.3332858488 -0.2222695383 0 -1.8261193835 -2.5308178193 0.8896233548 0 -4.1421425475 -3.31318345 0.7950011643 0 -5.998101227 -1.7770577774 0.0564027471 0 -5.3933821863 0.5596259592 -0.633043868 0 -3.1029730391 1.3441749026 -0.5809098791