Gaussian 16 GINC-C204-9 UVIQOCSI reactant optimization ES64L-G16RevC.01 11-Mar-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 47 47 95 95 430 (5D, 7F) def2SVPP 135 135 C1[X(C27H19O)] C1[X(C27H19O)] UwB97XD def2SVPP FOpt #UwB97XD/Def2SVPP Opt SCRF=(PCM,solvent=TetraHydroFuran) Integral=UltraFineGrid POP=None #guess=(mix,always) 340.28829999999977 -1 1 AuxInfo=1/0/N:11,7,9,27,43,22,38,20,5,6,24,40,25,18,35,17,41,37,2,4,19,36,16,33,15,34,32,1/E:(2,3)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:47OC3HC3C3C3C3HC3HC3HHHC3C3C3C3C3C3HC3HC3C3HC3HHHHC3C3C3C3C3C3C3HC3C3HC3HHHH/rB:s1;s2;s2;s4;s4;s5;s5;s6;s6;s7s9;s7;s9;s11;;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19s20;s20;s22s24;s22;s24;s25;s27;s15;s32;s1s32;s33;s33;s34;s35;s35;s36;s36s37;s37;s38s40;s38;s40;s41;s43;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16.exe /opt/cesga/2020/software/Core/g16/c1/l1.exe "/mnt/lustre/scratch/nvme/SLURM/30568/uviqocsi.DdwckJeic6/Gau-3193174.inp" -scrdir="/mnt/lustre/scratch/nvme/SLURM/30568/uviqocsi.DdwckJeic6/" Mem=211Gb NProcShared=64 Chk=reactant.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 reactant optimization Add virtual bond connecting atoms C34 and O1 Dist= 3.21D+00. 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 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 4 4 5 5 6 6 7 7 9 9 11 15 15 15 16 16 17 17 18 18 19 19 20 20 22 22 24 24 25 27 32 32 33 33 34 35 35 36 36 37 37 38 38 40 40 41 43 2 34 3 4 5 6 7 8 9 10 11 12 11 13 14 16 17 32 18 19 20 21 22 23 24 25 25 26 27 28 27 29 30 31 33 34 35 36 37 38 39 40 41 41 42 43 44 43 45 46 47 1.4095 1.7 1.0937 1.3812 1.4486 1.4474 1.3826 1.0973 1.3875 1.0951 1.4094 1.0981 1.4038 1.0982 1.094 1.4348 1.3804 1.54 1.4257 1.4289 1.4137 1.0935 1.3747 1.0925 1.4241 1.4211 1.3738 1.0938 1.4173 1.094 1.3735 1.0947 1.0945 1.0939 1.422 1.3729 1.422 1.4189 1.4162 1.3728 1.1003 1.4217 1.4221 1.3729 1.1 1.416 1.1 1.3733 1.1002 1.1003 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 2 1 1 3 2 2 5 4 4 7 4 4 9 5 5 11 6 6 11 7 7 9 16 16 17 15 15 18 15 15 20 16 16 22 16 16 24 17 17 25 18 18 27 19 19 27 19 19 20 22 22 24 15 15 33 32 32 35 1 1 32 33 33 38 33 33 40 34 34 41 35 35 43 36 36 43 36 36 37 38 38 40 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 11 11 11 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 24 24 24 25 25 25 27 27 27 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 40 40 40 41 41 41 43 43 43 34 3 4 4 5 6 6 7 8 8 9 10 10 11 12 12 11 13 13 9 14 14 17 32 32 18 19 19 20 21 21 22 23 23 24 25 25 25 26 26 27 28 28 27 29 29 20 30 30 24 31 31 33 34 34 35 36 36 32 37 37 38 39 39 40 41 41 41 42 42 43 44 44 43 45 45 37 46 46 40 47 47 120.2199 114.1397 120.7723 125.0658 122.0817 123.4258 114.4896 122.1632 118.3982 119.4386 121.8292 118.8717 119.2991 122.1183 118.4864 119.3953 122.3884 118.3055 119.3061 117.0111 121.4457 121.5432 119.0959 121.2511 119.6407 122.5878 119.2214 118.1816 121.577 119.0286 119.3944 121.1935 118.9754 119.829 119.247 119.4855 121.2655 120.2636 119.4235 120.3121 120.4437 119.8575 119.6981 121.0323 118.5636 120.4033 120.339 118.9516 120.7079 119.8859 119.8467 120.2654 118.6409 120.8623 120.4968 121.7004 119.2037 119.0959 99.4009 116.6159 120.3239 120.5099 118.6069 120.8832 119.2103 119.0596 121.73 120.3669 118.9839 120.6492 120.3763 120.6477 118.976 120.4559 118.6441 120.8999 120.5491 118.5913 120.8596 120.3516 119.0027 120.6457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 34 34 2 2 1 1 3 3 2 2 6 6 2 2 5 5 4 4 8 8 4 4 10 10 5 5 12 12 6 6 13 13 17 17 32 32 16 16 32 32 16 16 17 17 15 15 19 19 15 15 18 18 15 15 21 21 16 16 23 23 16 16 25 25 16 16 24 24 17 17 26 26 18 18 28 28 19 19 29 29 15 15 34 34 15 15 33 33 32 32 36 36 32 32 35 35 1 1 32 32 33 33 39 39 33 33 41 41 33 33 40 40 34 34 42 42 35 35 44 44 36 36 45 45 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 2 2 34 34 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 32 32 32 32 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 41 41 41 41 41 41 41 41 43 43 43 43 43 43 43 43 3 4 32 37 5 6 5 6 7 8 7 8 9 10 9 10 11 12 11 12 11 13 11 13 9 14 9 14 7 14 7 14 18 19 18 19 20 21 20 21 33 34 33 34 22 23 22 23 24 25 24 25 25 26 25 26 27 28 27 28 27 29 27 29 20 30 20 30 19 30 19 30 24 31 24 31 22 31 22 31 35 36 35 36 1 37 1 37 38 39 38 39 40 41 40 41 41 42 41 42 43 44 43 44 43 45 43 45 37 46 37 46 36 46 36 46 40 47 40 47 38 47 38 47 126.4777 -55.1539 -159.8937 -28.9447 -177.6744 2.9778 0.5063 -178.8415 -179.275 0.692 0.1269 -179.9061 179.2778 -0.722 -0.115 179.8852 -0.0269 179.9891 -179.9936 0.0224 0.0029 -179.9756 -179.9973 0.0242 -0.0907 179.9771 179.8931 -0.039 0.1027 -179.9653 -179.9191 0.013 177.3782 -1.5035 -3.9007 177.2176 1.032 -178.9832 -177.7101 2.2748 -29.9277 150.0583 148.7866 -31.2275 -179.9988 -0.5239 -1.1061 178.3688 -179.6513 0.8471 1.4177 -178.0839 0.1348 179.8306 -179.85 -0.1541 0.0386 179.7243 -179.4318 0.2538 -0.6965 179.6344 178.7959 -0.8732 0.3119 179.8785 -179.1793 0.3873 -0.8161 179.625 179.4908 -0.0681 0.7271 -179.7938 -178.9591 0.52 -0.3871 -179.8639 179.2759 -0.2009 -0.0135 179.9818 -179.9995 -0.0042 -51.4473 -179.9773 128.5384 0.0084 -179.9875 -0.0011 0.0171 -179.9964 179.995 -0.0008 -0.0096 179.9947 -120.3236 59.695 -0.0078 -179.9892 -0.011 179.9952 -179.9971 0.009 -0.004 -179.9878 179.9916 0.0078 0.0014 179.9984 -179.9942 0.0027 0.0027 -179.9941 179.9839 -0.013 -0.0029 -179.9936 179.991 0.0003 0.0104 -179.999 179.9938 -0.0156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 458 A 430 A 776 458 2350.4551097201 47 1.00e+00 60 F Berny optimization. local minimum Step number 41 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00407 0.00631 0.00939 0.01512 0.01573 0.01650 0.01691 0.01748 0.01782 0.01802 0.01849 0.01869 0.01897 0.01932 0.01962 0.01993 0.02008 0.02020 0.02035 0.02059 0.02070 0.02089 0.02099 0.02115 0.02125 0.02135 0.02148 0.02150 0.02157 0.02172 0.02191 0.02203 0.02219 0.02249 0.02284 0.02302 0.02336 0.02396 0.02479 0.02700 0.03189 0.04339 0.07011 0.14168 0.15291 0.15759 0.15897 0.15949 0.15976 0.15990 0.15997 0.15999 0.16000 0.16001 0.16002 0.16004 0.16009 0.16018 0.16056 0.16077 0.16185 0.16664 0.21199 0.21777 0.21911 0.21986 0.22013 0.22080 0.22267 0.22541 0.22874 0.22908 0.23029 0.23646 0.23780 0.24045 0.24672 0.24868 0.25418 0.25783 0.28450 0.30307 0.32368 0.33470 0.33644 0.33669 0.33679 0.33680 0.33851 0.33889 0.33962 0.34021 0.34133 0.34216 0.34283 0.34303 0.34361 0.34362 0.34369 0.34379 0.34532 0.34723 0.34902 0.37060 0.37261 0.37491 0.38252 0.39403 0.39550 0.40057 0.40493 0.40853 0.41003 0.41659 0.42038 0.42275 0.42699 0.42754 0.43138 0.43513 0.43863 0.45221 0.47858 0.48156 0.48417 0.48562 0.48877 0.49504 0.49602 0.49879 0.52355 0.54942 0.58892 0.80626 -1.08080275e-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 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.66620 2.53955 2.06633 2.61061 2.73619 2.73443 2.61276 2.07337 2.62222 2.06948 2.66295 2.07502 2.65245 2.07522 2.06727 2.70730 2.60451 2.81770 2.69067 2.69661 2.67553 2.06745 2.59783 2.06598 2.69012 2.68764 2.59526 2.06704 2.67863 2.06717 2.59689 2.06859 2.06825 2.06727 2.69747 2.62625 2.69529 2.69732 2.68905 2.59925 2.06637 2.68639 2.68662 2.58962 2.06305 2.67818 2.06790 2.59862 2.06925 2.06908 2.06708 2.10314 1.99172 2.10568 2.18571 2.13146 2.15250 1.99911 2.13144 2.06707 2.08468 2.12624 2.07372 2.08320 2.13146 2.06805 2.08367 2.13541 2.06509 2.08269 2.04267 2.11944 2.12107 2.08104 2.10455 2.09757 2.12956 2.08390 2.06972 2.11891 2.07757 2.08670 2.11190 2.07272 2.09856 2.07833 2.08219 2.12266 2.09911 2.08478 2.09929 2.10051 2.09386 2.08882 2.11069 2.07119 2.10130 2.10121 2.07619 2.10579 2.09520 2.09029 2.09769 2.10776 2.08181 2.09361 2.13323 2.08946 2.06050 2.04994 2.13730 2.09593 2.11362 2.07723 2.09233 2.08572 2.06869 2.12877 2.10195 2.05474 2.12650 2.10564 2.08962 2.08792 2.11280 2.06899 2.10140 2.11660 2.07435 2.09222 2.08809 2.09351 2.10158 1.74635 -1.40749 3.14108 0.00494 -3.11887 0.04040 0.00904 -3.11487 -3.11593 0.02243 0.00943 -3.13539 3.11646 -0.03354 -0.00868 3.12451 -0.00251 3.13891 -3.14084 0.00058 0.00100 -3.14069 -3.13215 0.00935 -0.00564 3.14029 3.13612 -0.00113 0.00639 -3.13955 -3.13511 0.00214 3.13708 -0.00375 -0.01248 3.12988 0.00024 -3.13587 -3.13342 0.01366 -1.45508 1.68512 1.67848 -1.46451 3.13940 -0.00541 -0.00295 3.13543 -3.13928 0.00381 0.00305 -3.13705 0.00331 -3.13800 3.13938 -0.00192 0.00072 3.13969 -3.13761 0.00136 -0.00098 -3.14073 3.13908 -0.00066 -0.00033 3.13916 -3.14039 -0.00090 -0.00322 3.14052 3.13808 -0.00137 0.00144 3.14074 -3.13754 0.00176 -0.00129 -3.14057 3.13843 -0.00086 0.00968 -3.13431 -3.13050 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2.06050 2.04993 2.13731 2.09593 2.11361 2.07723 2.09234 2.08571 2.06869 2.12877 2.10195 2.05474 2.12650 2.10564 2.08962 2.08792 2.11280 2.06899 2.10140 2.11661 2.07435 2.09222 2.08809 2.09351 2.10158 1.74629 -1.40751 3.14115 0.00502 -3.11889 0.04036 0.00906 -3.11488 -3.11595 0.02242 0.00943 -3.13539 3.11646 -0.03355 -0.00869 3.12448 -0.00249 3.13891 -3.14083 0.00058 0.00100 -3.14069 -3.13213 0.00937 -0.00566 3.14029 3.13612 -0.00112 0.00640 -3.13955 -3.13509 0.00214 3.13710 -0.00373 -0.01247 3.12988 0.00022 -3.13589 -3.13343 0.01365 -1.45527 1.68495 1.67827 -1.46470 3.13940 -0.00541 -0.00295 3.13543 -3.13927 0.00380 0.00305 -3.13706 0.00332 -3.13799 3.13940 -0.00191 0.00072 3.13969 -3.13761 0.00136 -0.00099 -3.14073 3.13908 -0.00066 -0.00033 3.13916 -3.14040 -0.00091 -0.00322 3.14052 3.13809 -0.00136 0.00143 3.14073 -3.13754 0.00176 -0.00128 -3.14057 3.13843 -0.00086 0.00977 -3.13425 -3.13045 0.00872 -0.01051 3.12576 3.12972 -0.01719 3.13986 -0.00364 0.00065 3.14034 3.14067 0.00271 -0.00324 -3.14120 -3.13286 0.01008 0.01433 -3.12591 0.00149 3.14136 -3.13818 0.00169 0.00381 -3.13789 -3.14154 -0.00006 -0.00572 3.13096 3.13960 -0.00691 -0.00266 -3.13929 3.13752 0.00090 -0.00099 3.13950 -3.14087 -0.00037 -0.00168 3.14102 3.14003 -0.00046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000845 0.000248 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.407081e-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 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 4 4 5 5 6 6 7 7 9 9 11 15 15 15 16 16 17 17 18 18 19 19 20 20 22 22 24 24 25 27 32 32 33 33 34 35 35 36 36 37 37 38 38 40 40 41 43 2 34 3 4 5 6 7 8 9 10 11 12 11 13 14 16 17 32 18 19 20 21 22 23 24 25 25 26 27 28 27 29 30 31 33 34 35 36 37 38 39 40 41 41 42 43 44 43 45 46 47 1.4109 1.3439 1.0935 1.3815 1.4479 1.447 1.3826 1.0972 1.3876 1.0951 1.4092 1.0981 1.4036 1.0982 1.094 1.4326 1.3782 1.4911 1.4238 1.427 1.4158 1.094 1.3747 1.0933 1.4235 1.4222 1.3734 1.0938 1.4175 1.0939 1.3742 1.0947 1.0945 1.0939 1.4274 1.3898 1.4263 1.4274 1.423 1.3755 1.0935 1.4216 1.4217 1.3704 1.0917 1.4172 1.0943 1.3751 1.095 1.0949 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 2 1 1 3 2 2 5 4 4 7 4 4 9 5 5 11 6 6 11 7 7 9 16 16 17 15 15 18 15 15 20 16 16 22 16 16 24 17 17 25 18 18 27 19 19 27 19 19 20 22 22 24 15 15 33 32 32 35 1 1 32 33 33 38 33 33 40 34 34 41 35 35 43 36 36 43 36 36 37 38 38 40 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 11 11 11 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 24 24 24 25 25 25 27 27 27 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 40 40 40 41 41 41 43 43 43 34 3 4 4 5 6 6 7 8 8 9 10 10 11 12 12 11 13 13 9 14 14 17 32 32 18 19 19 20 21 21 22 23 23 24 25 25 25 26 26 27 28 28 27 29 29 20 30 30 24 31 31 33 34 34 35 36 36 32 37 37 38 39 39 40 41 41 41 42 42 43 44 44 43 45 45 37 46 46 40 47 47 120.5012 114.1174 120.6463 125.2322 122.1234 123.3292 114.5405 122.1223 118.4341 119.4434 121.8243 118.8155 119.3584 122.1237 118.4906 119.3857 122.3498 118.3208 119.3294 117.0363 121.4349 121.5282 119.2346 120.5819 120.1819 122.0147 119.3988 118.5865 121.4044 119.0359 119.5589 121.0031 118.7583 120.2384 119.0798 119.3009 121.6192 120.2702 119.4492 120.2806 120.3504 119.9691 119.6804 120.9339 118.6702 120.3958 120.3904 118.9569 120.6526 120.0461 119.7649 120.1889 120.7656 119.2791 119.9552 122.2249 119.7172 118.0578 117.4528 122.4585 120.088 121.1014 119.0168 119.8818 119.5027 118.5275 121.9695 120.4329 117.7278 121.8393 120.6446 119.7264 119.629 121.0543 118.5444 120.4013 121.2725 118.8517 119.8752 119.6389 119.9492 120.4119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 34 34 2 2 1 1 3 3 2 2 6 6 2 2 5 5 4 4 8 8 4 4 10 10 5 5 12 12 6 6 13 13 17 17 32 32 16 16 32 32 16 16 17 17 15 15 19 19 15 15 18 18 15 15 21 21 16 16 23 23 16 16 25 25 16 16 24 24 17 17 26 26 18 18 28 28 19 19 29 29 15 15 34 34 15 15 33 33 32 32 36 36 32 32 35 35 1 1 32 32 33 33 39 39 33 33 41 41 33 33 40 40 34 34 42 42 35 35 44 44 36 36 45 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 2 2 34 34 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 32 32 32 32 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 41 41 41 41 41 41 41 41 43 43 43 43 43 43 43 3 4 32 37 5 6 5 6 7 8 7 8 9 10 9 10 11 12 11 12 11 13 11 13 9 14 9 14 7 14 7 14 18 19 18 19 20 21 20 21 33 34 33 34 22 23 22 23 24 25 24 25 25 26 25 26 27 28 27 28 27 29 27 29 20 30 20 30 19 30 19 30 24 31 24 31 22 31 22 31 35 36 35 36 1 37 1 37 38 39 38 39 40 41 40 41 41 42 41 42 43 44 43 44 43 45 43 45 37 46 37 46 36 46 36 46 40 47 40 47 38 47 38 100.0583 -80.6433 179.9707 0.283 -178.698 2.3148 0.5181 -178.4692 -178.5297 1.2854 0.5401 -179.6448 178.5599 -1.9215 -0.4972 179.0214 -0.1436 179.8465 -179.957 0.0332 0.0573 -179.9483 -179.4587 0.5356 -0.3232 179.9255 179.6867 -0.0646 0.366 -179.883 -179.6283 0.1226 179.7416 -0.2149 -0.7148 179.3287 0.0137 -179.672 -179.5318 0.7826 -83.3697 96.5504 96.1696 -83.9103 179.8742 -0.3101 -0.1689 179.6467 -179.8673 0.2182 0.1747 -179.7398 0.1894 -179.7939 179.8735 -0.1099 0.0411 179.8909 -179.7719 0.078 -0.0562 -179.9505 179.8561 -0.0381 -0.0188 179.8606 -179.931 -0.0516 -0.1843 179.9384 179.7989 -0.0784 0.0826 179.9509 -179.7678 0.1006 -0.0737 -179.9415 179.8187 -0.0491 0.5549 -179.5829 -179.3647 0.4975 -0.5978 179.0976 179.323 -0.9816 179.9012 -0.2089 0.0368 179.9268 179.9473 0.1552 -0.1849 -179.9769 -179.5014 0.5757 0.8189 -179.104 0.0852 179.9863 -179.8038 0.0973 0.218 -179.7881 -179.9973 -0.0035 -0.3257 179.3919 179.8876 -0.3948 -0.1532 -179.868 179.7664 0.0517 -0.0565 179.8802 -179.9577 -0.021 -0.0963 179.9673 179.9099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 340.28829999999977 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AuxInfo=1/0/N:11,7,9,27,43,22,38,20,5,6,24,40,25,18,35,17,41,37,2,4,19,36,16,33,15,34,32,1/E:(2,3)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:47OC3HC3C3C3C3HC3HC3HHHC3C3C3C3C3C3HC3HC3C3HC3HHHHC3C3C3C3C3C3C3HC3C3HC3HHHH/rB:s1;s2;s2;s4;s4;s5;s5;s6;s6;s7s9;s7;s9;s11;;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19s20;s20;s22s24;s22;s24;s25;s27;s15;s32;s1s32;s33;s33;s34;s35;s35;s36;s36s37;s37;s38s40;s38;s40;s41;s43;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2402238 0.1305053 0.1005972 0.9579 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 8 6 1 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 6 6 1 6 1 6 6 1 6 1 1 1 1 6 6 6 6 6 6 6 1 6 6 1 6 1 1 1 1 0.066577281 -0.004847479 0.030813433 -0.075866590 0.007043877 -0.039088675 0.003322043 0.001264535 0.002374120 0.041117047 -0.007992574 -0.014048695 -0.013233602 0.003356600 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -1114.405012 0. 0. 0. 8.89E-9 4.256E-6 C01 [X(C27H19O1)] -5.3081194 2.1591803 -1.276809 0.000002657 -0.000004676 0.000002568 -0.000002434 0.000000075 0.000000798 0.000000638 -0.000006696 -0.000001826 0.000001872 0.000002335 -0.000002438 0.000000078 -0.000000601 -0.000001715 -0.000000568 0.000003115 -0.000000946 0.000001601 0.000002992 -0.000000835 -0.000000062 -0.000002097 -0.000001632 0.000001646 0.000006193 -0.000000682 0.000001648 0.000003963 -0.000000367 0.000001568 0.000005626 -0.000001306 0.000000855 0.000001962 -0.000001590 0.000001851 0.000008952 -0.000000710 0.000001668 0.000007804 -0.000001002 0.000000132 0.000002097 -0.000002781 0.000000844 -0.000002347 -0.000004364 0.000002777 0.000000930 -0.000005845 -0.000000572 -0.000004999 -0.000000319 0.000002071 -0.000004447 -0.000006893 0.000004242 0.000003284 -0.000006427 0.000000881 0.000006314 -0.000003294 -0.000000008 -0.000007328 -0.000002723 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AuxInfo=1/0/N:11,7,9,27,43,22,38,20,5,6,24,40,25,18,35,17,41,37,2,4,19,36,16,33,15,34,32,1/E:(2,3)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:47OC3HC3C3C3C3HC3HC3HHHC3C3C3C3C3C3HC3HC3C3HC3HHHHC3C3C3C3C3C3C3HC3C3HC3HHHH/rB:s1;s2;s2;s4;s4;s5;s5;s6;s6;s7s9;s7;s9;s11;;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19s20;s20;s22s24;s22;s24;s25;s27;s15;s32;s1s32;s33;s33;s34;s35;s35;s36;s36s37;s37;s38s40;s38;s40;s41;s43;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 11-Mar-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 135 C1[X(C27H19O)] 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 0 0 0 0 0 0 0 0 0 0 0 0 0 340.28829999999977 AuxInfo=1/0/N:11,7,9,27,43,22,38,20,5,6,24,40,25,18,35,17,41,37,2,4,19,36,16,33,15,34,32,1/E:(2,3)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:47OC3HC3C3C3C3HC3HC3HHHC3C3C3C3C3C3HC3HC3C3HC3HHHHC3C3C3C3C3C3C3HC3C3HC3HHHH/rB:s1;s2;s2;s4;s4;s5;s5;s6;s6;s7s9;s7;s9;s11;;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19s20;s20;s22s24;s22;s24;s25;s27;s15;s32;s1s32;s33;s33;s34;s35;s35;s36;s36s37;s37;s38s40;s38;s40;s41;s43;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=reactant.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 reactant wavefunction stability Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "reactant.chk" Charge = -1 Multiplicity = 1 def2SVPP (5D, 7F) 458 A 430 A 430 776 458 95 95 2334.3424401780 47 47 47 1.00e+00 60 F 0.000000 1.410893 0.000000 2.108795 1.093454 0.000000 2.426142 1.381475 2.201589 0.000000 3.767433 2.476336 2.802092 1.447929 0.000000 2.896127 2.489770 3.507051 1.446997 2.435298 0.000000 4.903433 3.740590 4.177869 2.477312 1.382613 2.787908 0.000000 4.118579 2.712812 2.586997 2.193888 1.097178 3.437321 2.146344 0.000000 4.283450 3.751502 4.675226 2.477270 2.783538 1.387620 2.398768 3.880583 0.000000 2.572059 2.741040 3.833892 2.195601 3.437975 1.095124 3.882785 4.359188 2.148217 0.000000 5.155653 4.283248 4.988460 2.902032 2.443246 2.445404 1.409174 3.428334 1.403618 3.426271 0.000000 5.866349 4.611582 4.864789 3.458989 2.136758 3.885911 1.098055 2.445752 3.399737 4.980818 2.170259 0.000000 4.914825 4.626742 5.619700 3.458435 3.881639 2.139456 3.400373 4.978717 1.098158 2.445551 2.164748 4.316608 0.000000 6.225354 5.377159 6.066949 3.995983 3.434959 3.437772 2.188711 4.328713 2.184663 4.326925 1.093953 2.518613 2.513701 0.000000 2.740684 4.147571 4.694471 5.000436 6.418572 4.913152 7.414588 6.846705 6.181416 4.050153 7.354848 8.445193 6.413800 8.332922 0.000000 3.504350 4.820401 5.085864 5.895952 7.233852 6.062153 8.358007 7.482656 7.386515 5.308431 8.467592 9.330641 7.714814 9.487028 1.432640 0.000000 3.291909 4.590459 5.309530 5.158268 6.575156 4.775416 7.402368 7.146969 5.890757 3.813646 7.147456 8.462614 5.953426 8.043446 1.378248 2.425014 0.000000 3.894136 5.062567 5.083245 6.295396 7.538385 6.688418 8.762522 7.628536 8.057941 6.054474 9.034518 9.671899 8.497093 10.090861 2.498515 1.423841 3.740451 0.000000 4.524036 5.764554 6.006267 6.785754 8.087549 6.911574 9.181723 8.327658 8.184273 6.150902 9.266898 10.141355 8.464921 10.260383 2.468972 1.426982 2.806540 2.451116 0.000000 4.354880 5.566213 6.189667 6.147562 7.495832 5.807944 8.312717 8.019195 6.856613 4.911705 8.070127 9.340306 6.890325 8.934264 2.436751 2.815994 1.415830 4.239291 2.425920 0.000000 3.374746 4.543279 5.425357 4.830121 6.236126 4.166821 6.898207 6.947332 5.138020 3.122973 6.465937 7.983492 5.059825 7.290848 2.135468 3.417024 1.094050 4.629119 3.900538 2.174812 0.000000 5.067765 6.114795 5.959223 7.413353 8.573135 7.922189 9.851073 8.541563 9.302622 7.338797 10.220778 10.707712 9.784117 11.291670 3.753284 2.435893 4.860822 1.374712 2.815717 5.063597 5.837212 0.000000 3.623294 4.711162 4.714543 5.933976 7.142665 6.366688 8.362267 7.221977 7.723941 5.789142 8.659915 9.254985 8.195210 9.713882 2.721428 2.172649 4.090331 1.093268 3.438189 4.879248 4.795128 2.144484 0.000000 5.589414 6.727638 6.775648 7.860251 9.083486 8.145393 10.253602 9.189234 9.448885 7.455334 10.460502 11.159445 9.796746 11.478992 3.765066 2.457109 4.229900 2.800162 1.423550 3.734120 5.323938 2.418328 3.893423 0.000000 4.866983 6.078550 6.495466 6.879104 8.189207 6.779402 9.141446 8.560190 7.926044 5.960515 9.064757 10.126900 8.074915 9.984862 2.826297 2.458760 2.418876 3.750590 1.422237 1.373351 3.403085 4.237856 4.627101 2.484383 0.000000 5.070494 6.172929 6.875497 6.560286 7.856081 6.050768 8.531896 8.460481 6.934432 5.160171 8.157451 9.553579 6.840615 8.933046 3.416198 3.909674 2.173444 5.333085 3.421672 1.093830 2.493329 6.133681 5.954653 4.625368 2.144178 0.000000 5.817482 6.881385 6.759810 8.136399 9.302264 8.586845 10.556254 9.288493 9.944981 7.966717 10.889287 11.418441 10.382834 11.945804 4.256815 2.824341 5.061987 2.422453 2.434375 4.860286 6.131742 1.417472 3.417103 1.374213 3.739047 5.837711 0.000000 5.660548 6.583622 6.294407 7.922932 8.999908 8.541249 10.313397 8.871647 9.925755 8.028024 10.773744 11.118346 10.463105 11.854840 4.638332 3.427412 5.836819 2.142158 3.909585 6.132990 6.763047 1.093900 2.471721 3.403956 5.331743 7.210310 2.177478 0.000000 6.461356 7.559805 7.614309 8.639610 9.835711 8.887456 10.972566 9.944878 10.147716 8.196114 11.156047 11.866670 10.461343 12.150223 4.638247 3.443095 4.862172 3.894803 2.172555 4.073414 5.938103 3.416436 4.988062 1.094653 2.706003 4.780401 2.146853 4.313832 0.000000 5.851706 6.991861 7.367415 7.762955 9.020993 7.662808 9.947097 9.369754 8.756113 6.873288 9.867035 10.906689 8.879604 10.758170 3.920764 3.445888 3.417685 4.622810 2.174369 2.148630 4.313454 4.870741 5.577316 2.710436 1.094471 2.482898 4.079522 5.946688 2.469986 0.000000 6.815550 7.806327 7.589849 9.089958 10.198880 9.608624 11.479573 10.110905 10.970346 9.022975 11.873995 12.304129 11.436335 12.937386 5.350754 3.918242 6.130818 3.407666 3.427700 5.834960 7.207990 2.178431 4.313224 2.144082 4.626035 6.762202 1.093950 2.502211 2.478172 4.781091 0.000000 2.336542 3.645654 4.239802 4.436339 5.833161 4.358162 6.805225 6.283794 5.615885 3.558039 6.754127 7.828339 5.889774 7.730900 1.491061 2.539555 2.487804 2.947106 3.840184 3.801114 2.679616 4.321761 2.567114 4.996626 4.317167 4.660897 5.190059 4.954940 5.963796 5.411632 6.255186 0.000000 3.648403 4.830756 5.394880 5.512999 6.858620 5.304301 7.741010 7.334571 6.429598 4.479393 7.592334 8.755907 6.573959 8.501933 2.537385 3.373350 3.424941 3.512459 4.661903 4.694731 3.490486 4.800264 2.946258 5.713597 5.189911 5.507695 5.773874 5.283590 6.695298 6.258124 6.788401 1.427442 0.000000 1.343870 2.391928 3.031645 3.182770 4.523403 3.341487 5.545925 4.942943 4.650575 2.804499 5.640476 6.533613 5.123697 6.660206 2.486272 3.426303 3.283739 3.660362 4.690782 4.580656 3.277175 4.969930 3.127829 5.791776 5.146015 5.357641 5.909202 5.486294 6.756420 6.215602 6.938149 1.389750 2.439282 0.000000 4.835058 6.117782 6.666105 6.821413 8.204089 6.519976 9.068707 8.694153 7.606690 5.596587 8.841271 10.105003 7.630840 9.719199 2.951688 3.509831 3.668771 3.709893 4.560415 4.681948 3.866504 4.812227 3.399545 5.512130 5.050168 5.462573 5.619894 5.332501 6.413386 6.024815 6.580099 2.498637 1.426285 3.757229 0.000000 4.172598 5.058660 5.586377 5.589791 6.786353 5.400977 7.580177 7.251706 6.392426 4.742549 7.441388 8.534401 6.554963 8.296395 3.840767 4.669322 4.689672 4.573815 6.018991 6.028525 4.563511 5.805914 3.760781 7.015502 6.581303 6.789041 6.931690 6.092475 8.032552 7.659369 7.900891 2.468802 1.427363 2.829189 2.446794 0.000000 2.425592 2.823724 3.364282 3.311695 4.413601 3.485717 5.318319 4.822395 4.592207 3.197633 5.431666 6.234277 5.090506 6.391609 3.798943 4.702886 4.577547 4.686722 6.036519 5.931279 4.390579 5.947024 3.904021 7.076383 6.539954 6.658279 7.043926 6.270992 8.080360 7.618179 8.029953 2.437034 2.815972 1.422984 4.241586 2.433480 0.000000 6.063137 7.270551 7.803558 7.910404 9.246822 7.554223 10.048854 9.747308 8.545047 6.652375 9.767472 11.068250 8.495927 10.589788 4.327133 4.801338 4.978128 4.820227 5.794725 5.940065 5.072248 5.774842 4.412776 6.623082 6.291291 6.649006 6.618320 6.135028 7.495837 7.207551 7.488415 3.753381 2.439866 4.879041 1.375464 2.809355 5.065466 0.000000 4.963643 6.336171 6.876906 7.095218 8.518997 6.793624 9.415770 9.002666 7.917125 5.819186 9.187291 10.469420 7.927933 10.080738 2.580784 2.940876 3.149127 3.391256 3.742831 3.909475 3.556695 4.392813 3.418104 4.690608 4.156384 4.700175 4.962336 5.068981 5.509825 5.067314 5.923548 2.729468 2.177843 4.111191 1.093474 3.437534 4.887472 2.141551 0.000000 5.593795 6.455043 6.954804 6.927624 8.068884 6.659291 8.781295 8.540200 7.529994 5.993998 8.569654 9.708830 7.584892 9.348137 4.998417 5.722118 5.791199 5.531271 7.014474 7.065234 5.642571 6.639960 4.719495 7.929498 7.588513 7.789337 7.774525 6.819760 8.930070 8.631478 8.681424 3.764679 2.461052 4.250637 2.798394 1.421578 3.738816 2.413939 3.891833 0.000000 3.663011 4.193631 4.687427 4.603936 5.647259 4.568593 6.422226 6.075253 5.515276 4.159328 6.398495 7.314787 5.832803 7.262365 4.304769 5.189164 5.131253 5.054312 6.576615 6.523237 4.910969 6.297328 4.159497 7.587944 7.130539 7.258469 7.475867 6.530865 8.621679 8.224942 8.444098 2.813964 2.448851 2.424511 3.741879 1.421697 1.370366 4.230845 4.621893 2.486417 0.000000 2.657480 2.464145 2.911089 2.736749 3.583629 3.164390 4.479705 3.931535 4.159213 3.236343 4.759198 5.315658 4.824117 5.720633 4.644817 5.503537 5.338612 5.456878 6.785406 6.643608 5.101427 6.647556 4.684780 7.791013 7.262186 7.318981 7.737289 6.917269 8.775561 8.312601 8.690419 3.407076 3.907070 2.159244 5.332985 3.434552 1.091720 6.137129 5.957480 4.639233 2.155970 0.000000 6.391931 7.423690 7.937036 7.963794 9.193089 7.621982 9.925206 9.684915 8.516677 6.831806 9.650253 10.893624 8.480732 10.425136 5.198554 5.784147 5.916990 5.640794 6.929999 7.037336 5.860175 6.633927 4.995957 7.770547 7.475857 7.738620 7.647083 6.844786 8.706550 8.447360 8.507488 4.261869 2.834597 5.087255 2.426451 2.434891 4.868351 1.417234 3.417767 1.375130 3.741606 5.852014 0.000000 6.972207 8.233862 8.762103 8.893205 10.255840 8.499460 11.056307 10.763319 9.478897 7.552413 10.737935 12.089865 9.373609 11.546476 4.958389 5.278285 5.494532 5.333789 6.073002 6.261615 5.652805 6.126004 5.084358 6.791257 6.516766 6.915054 6.817731 6.492666 7.569192 7.327018 7.611961 4.636876 3.429826 5.853106 2.140570 3.903629 6.134498 1.094284 2.462857 3.401110 5.325127 7.212903 2.177025 0.000000 6.209170 6.889783 7.351524 7.258810 8.267236 7.014259 8.898866 8.717250 7.769562 6.471840 8.699612 9.759949 7.834792 9.418165 5.963525 6.704775 6.752715 6.434966 8.033469 8.066995 6.530404 7.517585 5.540330 8.934069 8.622620 8.771347 8.716071 7.604072 9.953961 9.677893 9.599746 4.635622 3.445130 4.878905 3.893362 2.169690 4.074175 3.413737 4.986814 1.095002 2.708583 4.794424 2.148024 4.313518 0.000000 4.558764 4.849745 5.272950 5.101400 5.940754 5.081548 6.594079 6.336485 5.846234 4.829970 6.581063 7.394871 6.159852 7.360696 5.399584 6.260736 6.198681 6.035821 7.657904 7.598957 5.911695 7.222525 5.078836 8.636451 8.225177 8.304873 8.455678 7.352455 9.681895 9.319537 9.390629 3.908843 3.438524 3.418735 4.616588 2.173092 2.138102 4.866407 5.573809 2.713988 1.094907 2.491773 4.083882 5.943749 2.474314 0.000000 7.470824 8.469326 8.968905 8.974344 10.167334 8.603124 10.854336 10.660520 9.431082 7.827944 10.546271 11.803396 9.346817 11.275897 6.263749 6.799001 6.945795 6.603192 7.898775 8.021778 6.866814 7.506743 5.960799 8.676994 8.441914 8.688913 8.508832 7.643386 9.588530 9.378824 9.313106 5.355710 3.928398 6.156190 3.411880 3.428977 5.843378 2.180121 4.312881 2.147179 4.630971 6.778805 1.093853 2.504315 2.482981 4.788866 0.000000 C27H19O(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 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 0 340.28829999999977 AuxInfo=1/0/N:11,7,9,27,43,22,38,20,5,6,24,40,25,18,35,17,41,37,2,4,19,36,16,33,15,34,32,1/E:(2,3)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:47OC3HC3C3C3C3HC3HC3HHHC3C3C3C3C3C3HC3HC3C3HC3HHHHC3C3C3C3C3C3C3HC3C3HC3HHHH/rB:s1;s2;s2;s4;s4;s5;s5;s6;s6;s7s9;s7;s9;s11;;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19s20;s20;s22s24;s22;s24;s25;s27;s15;s32;s1s32;s33;s33;s34;s35;s35;s36;s36s37;s37;s38s40;s38;s40;s41;s43;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2402238 0.1305053 0.1005972 1 -1114.40501203 0.0000 PT17049.900S 2022-03-11T22:02:58.000 GINC-C204-9 UVIQOCSI 2022-03-11T00:00:00.000 0 reactant wavefunction stability -1 1 Version=ES64L-G16RevC.01 HF=-1114.405012 S2=0. S2-1=0. S2A=0. RMSD=2.238e-09 PG=C01 [X(C27H19O1)] 0 0.6919075022 -0.2268828815 0.8238229023 0 1.8918478407 -0.4590260135 1.5287152107 0 1.7683640537 -0.518787508 2.6135295295 0 3.0881216517 -0.6056202806 0.8535028163 0 4.3334373206 -0.8721773088 1.5424390928 0 3.2097560304 -0.4867561016 -0.5834648691 0 5.5354817327 -0.989354608 0.8694023305 0 4.3137858004 -0.9802597513 2.6341035963 0 4.4328178723 -0.6109708607 -1.2270337089 0 2.3076456757 -0.3013298551 -1.1760112157 0 5.625953603 -0.8598857334 -0.5308919392 0 6.4445385045 -1.1896337327 1.4518359231 0 4.4589736013 -0.5095814081 -2.3201879111 0 6.5833334261 -0.9535259282 -1.0518414753 0 -1.6814862354 -0.0261494057 -0.5319270176 0 -2.7784341859 -0.3116573865 0.3442275747 0 -1.4406781709 -0.8597866966 -1.6027336543 0 -3.0774863466 0.5063391689 1.4706253561 0 -3.6014260172 -1.4490315401 0.0886047467 0 -2.2541109456 -1.9909121881 -1.8546386127 0 -0.5988406037 -0.6417747175 -2.2666052172 0 -4.1370726335 0.2144082969 2.2963888047 0 -2.4452396087 1.3751096674 1.6724607542 0 -4.6912972869 -1.7247425526 0.9619072404 0 -3.3130331438 -2.2797533775 -1.0292001836 0 -2.0319491848 -2.6328965473 -2.7119394993 0 -4.9554318697 -0.9141404794 2.039691741 0 -4.3504501545 0.8534382201 3.1582052756 0 -5.3177644203 -2.5994122307 0.760023366 0 -3.9465009566 -3.1519285038 -1.2186616105 0 -5.7956504047 -1.1379715313 2.7035130857 0 -0.8137207392 1.1636474388 -0.2982005438 0 -1.2008520802 2.4538463441 -0.7705417961 0 0.383617991 1.0070181093 0.3897336957 0 -2.4246087575 2.6720843106 -1.4698855047 0 -0.3487704411 3.575968878 -0.5421514525 0 1.2341131744 2.127245521 0.6056752518 0 -2.7757696373 3.9259126755 -1.913170026 0 -3.0886831305 1.8231969253 -1.6544949924 0 -0.7382584009 4.8585849036 -1.0155213108 0 0.8737958483 3.3696851315 0.1535498211 0 2.1723008308 1.957655538 1.1375538525 0 -1.9253496211 5.0367262305 -1.686388359 0 -3.7200544297 4.0677320911 -2.4476514461 0 -0.0710697887 5.7078268385 -0.8347549939 0 1.5361720317 4.2249197446 0.3228237605 0 -2.2149414268 6.0284962944 -2.0456136982 Gaussian 16 GINC-C204-9 UVIQOCSI reactant frequencies and NBO ES64L-G16RevC.01 11-Mar-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 135 C1[X(C27H19O)] 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 0 0 0 0 0 0 0 0 0 0 0 0 0 340.28829999999977 AuxInfo=1/0/N:11,7,9,27,43,22,38,20,5,6,24,40,25,18,35,17,41,37,2,4,19,36,16,33,15,34,32,1/E:(2,3)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:47OC3HC3C3C3C3HC3HC3HHHC3C3C3C3C3C3HC3HC3C3HC3HHHHC3C3C3C3C3C3C3HC3C3HC3HHHH/rB:s1;s2;s2;s4;s4;s5;s5;s6;s6;s7s9;s7;s9;s11;;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19s20;s20;s22s24;s22;s24;s25;s27;s15;s32;s1s32;s33;s33;s34;s35;s35;s36;s36s37;s37;s38s40;s38;s40;s41;s43;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=reactant.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 reactant frequencies and NBO Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "reactant.chk" 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 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 4 4 5 5 6 6 7 7 9 9 11 15 15 15 16 16 17 17 18 18 19 19 20 20 22 22 24 24 25 27 32 32 33 33 34 35 35 36 36 37 37 38 38 40 40 41 43 2 34 3 4 5 6 7 8 9 10 11 12 11 13 14 16 17 32 18 19 20 21 22 23 24 25 25 26 27 28 27 29 30 31 33 34 35 36 37 38 39 40 41 41 42 43 44 43 45 46 47 1.4109 1.3439 1.0935 1.3815 1.4479 1.447 1.3826 1.0972 1.3876 1.0951 1.4092 1.0981 1.4036 1.0982 1.094 1.4326 1.3782 1.4911 1.4238 1.427 1.4158 1.094 1.3747 1.0933 1.4235 1.4222 1.3734 1.0938 1.4175 1.0939 1.3742 1.0947 1.0945 1.0939 1.4274 1.3898 1.4263 1.4274 1.423 1.3755 1.0935 1.4216 1.4217 1.3704 1.0917 1.4172 1.0943 1.3751 1.095 1.0949 1.0939 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 2 1 1 3 2 2 5 4 4 7 4 4 9 5 5 11 6 6 11 7 7 9 16 16 17 15 15 18 15 15 20 16 16 22 16 16 24 17 17 25 18 18 27 19 19 27 19 19 20 22 22 24 15 15 33 32 32 35 1 1 32 33 33 38 33 33 40 34 34 41 35 35 43 36 36 43 36 36 37 38 38 40 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 11 11 11 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 24 24 24 25 25 25 27 27 27 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 40 40 40 41 41 41 43 43 43 34 3 4 4 5 6 6 7 8 8 9 10 10 11 12 12 11 13 13 9 14 14 17 32 32 18 19 19 20 21 21 22 23 23 24 25 25 25 26 26 27 28 28 27 29 29 20 30 30 24 31 31 33 34 34 35 36 36 32 37 37 38 39 39 40 41 41 41 42 42 43 44 44 43 45 45 37 46 46 40 47 47 120.5012 114.1174 120.6463 125.2322 122.1234 123.3292 114.5405 122.1223 118.4341 119.4434 121.8243 118.8155 119.3584 122.1237 118.4906 119.3857 122.3498 118.3208 119.3294 117.0363 121.4349 121.5282 119.2346 120.5819 120.1819 122.0147 119.3988 118.5865 121.4044 119.0359 119.5589 121.0031 118.7583 120.2384 119.0798 119.3009 121.6192 120.2702 119.4492 120.2806 120.3504 119.9691 119.6804 120.9339 118.6702 120.3958 120.3904 118.9569 120.6526 120.0461 119.7649 120.1889 120.7656 119.2791 119.9552 122.2249 119.7172 118.0578 117.4528 122.4585 120.088 121.1014 119.0168 119.8818 119.5027 118.5275 121.9695 120.4329 117.7278 121.8393 120.6446 119.7264 119.629 121.0543 118.5444 120.4013 121.2725 118.8517 119.8752 119.6389 119.9492 120.4119 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 34 34 2 2 1 1 3 3 2 2 6 6 2 2 5 5 4 4 8 8 4 4 10 10 5 5 12 12 6 6 13 13 17 17 32 32 16 16 32 32 16 16 17 17 15 15 19 19 15 15 18 18 15 15 21 21 16 16 23 23 16 16 25 25 16 16 24 24 17 17 26 26 18 18 28 28 19 19 29 29 15 15 34 34 15 15 33 33 32 32 36 36 32 32 35 35 1 1 32 32 33 33 39 39 33 33 41 41 33 33 40 40 34 34 42 42 35 35 44 44 36 36 45 45 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 2 2 34 34 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 32 32 32 32 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 41 41 41 41 41 41 41 41 43 43 43 43 43 43 43 43 3 4 32 37 5 6 5 6 7 8 7 8 9 10 9 10 11 12 11 12 11 13 11 13 9 14 9 14 7 14 7 14 18 19 18 19 20 21 20 21 33 34 33 34 22 23 22 23 24 25 24 25 25 26 25 26 27 28 27 28 27 29 27 29 20 30 20 30 19 30 19 30 24 31 24 31 22 31 22 31 35 36 35 36 1 37 1 37 38 39 38 39 40 41 40 41 41 42 41 42 43 44 43 44 43 45 43 45 37 46 37 46 36 46 36 46 40 47 40 47 38 47 38 47 100.0583 -80.6433 179.9707 0.283 -178.698 2.3148 0.5181 -178.4692 -178.5297 1.2854 0.5401 -179.6448 178.5599 -1.9215 -0.4972 179.0214 -0.1436 179.8465 -179.957 0.0332 0.0573 -179.9483 -179.4587 0.5356 -0.3232 179.9255 179.6867 -0.0646 0.366 -179.883 -179.6283 0.1226 179.7416 -0.2149 -0.7148 179.3287 0.0137 -179.672 -179.5318 0.7826 -83.3697 96.5504 96.1696 -83.9103 179.8742 -0.3101 -0.1689 179.6467 -179.8673 0.2182 0.1747 -179.7398 0.1894 -179.7939 179.8735 -0.1099 0.0411 179.8909 -179.7719 0.078 -0.0562 -179.9505 179.8561 -0.0381 -0.0188 179.8606 -179.931 -0.0516 -0.1843 179.9384 179.7989 -0.0784 0.0826 179.9509 -179.7678 0.1006 -0.0737 -179.9415 179.8187 -0.0491 0.5549 -179.5829 -179.3647 0.4975 -0.5978 179.0976 179.323 -0.9816 179.9012 -0.2089 0.0368 179.9268 179.9473 0.1552 -0.1849 -179.9769 -179.5014 0.5757 0.8189 -179.104 0.0852 179.9863 -179.8038 0.0973 0.218 -179.7881 -179.9973 -0.0035 -0.3257 179.3919 179.8876 -0.3948 -0.1532 -179.868 179.7664 0.0517 -0.0565 179.8802 -179.9577 -0.021 -0.0963 179.9673 179.9099 -0.0264 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00111 0.00346 0.00779 0.01059 0.01341 0.01403 0.01472 0.01498 0.01526 0.01619 0.01710 0.01742 0.01774 0.01807 0.01812 0.01876 0.01968 0.01998 0.02073 0.02178 0.02256 0.02277 0.02313 0.02363 0.02423 0.02444 0.02486 0.02506 0.02536 0.02573 0.02596 0.02620 0.02698 0.02716 0.02820 0.02899 0.02910 0.02920 0.03018 0.03024 0.03025 0.03326 0.03755 0.04305 0.10638 0.10676 0.10981 0.11006 0.11172 0.11236 0.11401 0.11656 0.11699 0.11892 0.12063 0.12110 0.12195 0.12395 0.12411 0.12439 0.12516 0.12557 0.12680 0.17333 0.17562 0.17722 0.18408 0.18651 0.18942 0.18999 0.19121 0.19262 0.19358 0.19441 0.19666 0.19940 0.20340 0.20436 0.20453 0.21413 0.21761 0.22306 0.23745 0.26709 0.27620 0.29240 0.29687 0.32067 0.32879 0.33385 0.34819 0.35146 0.35184 0.35294 0.35497 0.35715 0.35886 0.35931 0.36049 0.36065 0.36083 0.36099 0.36155 0.36180 0.36218 0.36293 0.36341 0.36358 0.36439 0.36482 0.37055 0.38187 0.38429 0.39613 0.40439 0.41014 0.41485 0.42012 0.44017 0.44289 0.44667 0.44755 0.45522 0.45881 0.50919 0.51291 0.51495 0.51520 0.52377 0.52509 0.52684 0.53109 0.53248 0.53414 0.60054 Angle between quadratic step and forces= 66.01 degrees. 1 2 0.00027739 0.00000003 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 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.66620 2.53955 2.06633 2.61061 2.73619 2.73443 2.61276 2.07337 2.62222 2.06948 2.66295 2.07502 2.65245 2.07522 2.06727 2.70730 2.60451 2.81770 2.69067 2.69661 2.67553 2.06745 2.59783 2.06598 2.69012 2.68764 2.59526 2.06704 2.67863 2.06717 2.59689 2.06859 2.06825 2.06727 2.69747 2.62625 2.69529 2.69732 2.68905 2.59925 2.06637 2.68639 2.68662 2.58962 2.06305 2.67818 2.06790 2.59862 2.06925 2.06908 2.06708 2.10314 1.99172 2.10568 2.18571 2.13146 2.15250 1.99911 2.13144 2.06707 2.08468 2.12624 2.07372 2.08320 2.13146 2.06805 2.08367 2.13541 2.06509 2.08269 2.04267 2.11944 2.12107 2.08104 2.10455 2.09757 2.12956 2.08390 2.06972 2.11891 2.07757 2.08670 2.11190 2.07272 2.09856 2.07833 2.08219 2.12266 2.09911 2.08478 2.09929 2.10051 2.09386 2.08882 2.11069 2.07119 2.10130 2.10121 2.07619 2.10579 2.09520 2.09029 2.09769 2.10776 2.08181 2.09361 2.13323 2.08946 2.06050 2.04994 2.13730 2.09593 2.11362 2.07723 2.09233 2.08572 2.06869 2.12877 2.10195 2.05474 2.12650 2.10564 2.08962 2.08792 2.11280 2.06899 2.10140 2.11660 2.07435 2.09222 2.08809 2.09351 2.10158 1.74635 -1.40749 3.14108 0.00494 -3.11887 0.04040 0.00904 -3.11487 -3.11593 0.02243 0.00943 -3.13539 3.11646 -0.03354 -0.00868 3.12451 -0.00251 3.13891 -3.14084 0.00058 0.00100 -3.14069 -3.13215 0.00935 -0.00564 3.14029 3.13612 -0.00113 0.00639 -3.13955 -3.13511 0.00214 3.13708 -0.00375 -0.01248 3.12988 0.00024 -3.13587 -3.13342 0.01366 -1.45508 1.68512 1.67848 -1.46451 3.13940 -0.00541 -0.00295 3.13543 -3.13928 0.00381 0.00305 -3.13705 0.00331 -3.13800 3.13938 -0.00192 0.00072 3.13969 -3.13761 0.00136 -0.00098 -3.14073 3.13908 -0.00066 -0.00033 3.13916 -3.14039 -0.00090 -0.00322 3.14052 3.13808 -0.00137 0.00144 3.14074 -3.13754 0.00176 -0.00129 -3.14057 3.13843 -0.00086 0.00968 -3.13431 -3.13050 0.00868 -0.01043 3.12584 3.12978 -0.01713 3.13987 -0.00365 0.00064 3.14031 3.14067 0.00271 -0.00323 -3.14119 -3.13289 0.01005 0.01429 -3.12595 0.00149 3.14135 -3.13817 0.00170 0.00381 -3.13790 -3.14155 -0.00006 -0.00568 3.13098 3.13963 -0.00689 -0.00267 -3.13929 3.13752 0.00090 -0.00099 3.13950 -3.14085 -0.00037 -0.00168 3.14102 3.14002 -0.00046 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 -0.00001 0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00016 0.00014 0.00012 0.00009 -0.00017 -0.00018 -0.00012 -0.00014 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00007 0.00007 0.00009 0.00009 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00006 -0.00005 -0.00005 -0.00004 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -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 -0.00001 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 0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -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 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00026 -0.00008 0.00001 0.00003 0.00006 0.00007 -0.00032 -0.00031 0.00004 0.00002 0.00004 0.00001 -0.00004 -0.00007 -0.00003 -0.00006 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00003 0.00002 -0.00001 0.00000 -0.00002 -0.00000 0.00002 0.00000 0.00003 0.00001 0.00003 0.00003 0.00002 0.00001 -0.00002 -0.00004 -0.00000 -0.00003 -0.00020 -0.00015 -0.00021 -0.00016 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00000 0.00002 0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00016 0.00014 0.00012 0.00009 -0.00017 -0.00018 -0.00012 -0.00014 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00007 0.00007 0.00009 0.00009 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00006 -0.00005 -0.00005 -0.00004 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 2.66620 2.53955 2.06633 2.61061 2.73619 2.73443 2.61276 2.07337 2.62222 2.06948 2.66295 2.07502 2.65245 2.07522 2.06727 2.70729 2.60451 2.81769 2.69067 2.69660 2.67553 2.06746 2.59783 2.06598 2.69012 2.68763 2.59526 2.06704 2.67864 2.06717 2.59689 2.06859 2.06825 2.06727 2.69747 2.62624 2.69528 2.69732 2.68905 2.59925 2.06637 2.68639 2.68662 2.58962 2.06305 2.67818 2.06790 2.59862 2.06925 2.06908 2.06708 2.10313 1.99173 2.10567 2.18572 2.13146 2.15250 1.99911 2.13144 2.06706 2.08468 2.12623 2.07372 2.08320 2.13146 2.06805 2.08367 2.13541 2.06509 2.08269 2.04267 2.11944 2.12107 2.08104 2.10457 2.09755 2.12955 2.08390 2.06973 2.11890 2.07756 2.08672 2.11190 2.07272 2.09857 2.07833 2.08219 2.12266 2.09911 2.08479 2.09929 2.10051 2.09386 2.08881 2.11069 2.07119 2.10130 2.10121 2.07619 2.10578 2.09520 2.09029 2.09769 2.10775 2.08182 2.09362 2.13322 2.08946 2.06051 2.04994 2.13731 2.09592 2.11361 2.07723 2.09234 2.08571 2.06869 2.12878 2.10195 2.05473 2.12650 2.10564 2.08962 2.08792 2.11280 2.06899 2.10140 2.11660 2.07435 2.09222 2.08810 2.09351 2.10158 1.74661 -1.40757 3.14110 0.00497 -3.11880 0.04047 0.00872 -3.11519 -3.11589 0.02245 0.00946 -3.13538 3.11642 -0.03360 -0.00871 3.12445 -0.00252 3.13890 -3.14083 0.00059 0.00101 -3.14069 -3.13211 0.00937 -0.00566 3.14030 3.13611 -0.00113 0.00641 -3.13955 -3.13508 0.00215 3.13711 -0.00373 -0.01246 3.12989 0.00022 -3.13591 -3.13342 0.01363 -1.45527 1.68497 1.67827 -1.46468 3.13941 -0.00539 -0.00293 3.13545 -3.13929 0.00379 0.00303 -3.13707 0.00331 -3.13800 3.13941 -0.00190 0.00072 3.13969 -3.13762 0.00135 -0.00098 -3.14073 3.13909 -0.00065 -0.00032 3.13917 -3.14039 -0.00090 -0.00321 3.14052 3.13810 -0.00136 0.00142 3.14073 -3.13755 0.00175 -0.00127 -3.14057 3.13844 -0.00085 0.00985 -3.13418 -3.13039 0.00878 -0.01060 3.12566 3.12965 -0.01727 3.13986 -0.00364 0.00065 3.14035 3.14067 0.00271 -0.00325 -3.14121 -3.13282 0.01012 0.01438 -3.12587 0.00149 3.14137 -3.13818 0.00169 0.00382 -3.13789 -3.14153 -0.00005 -0.00574 3.13093 3.13958 -0.00693 -0.00266 -3.13929 3.13753 0.00090 -0.00100 3.13950 -3.14087 -0.00038 -0.00168 3.14101 3.14003 -0.00046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000931 0.000277 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.751860e-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 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 4 4 5 5 6 6 7 7 9 9 11 15 15 15 16 16 17 17 18 18 19 19 20 20 22 22 24 24 25 27 32 32 33 33 34 35 35 36 36 37 37 38 38 40 40 41 43 2 34 3 4 5 6 7 8 9 10 11 12 11 13 14 16 17 32 18 19 20 21 22 23 24 25 25 26 27 28 27 29 30 31 33 34 35 36 37 38 39 40 41 41 42 43 44 43 45 46 47 1.4109 1.3439 1.0935 1.3815 1.4479 1.447 1.3826 1.0972 1.3876 1.0951 1.4092 1.0981 1.4036 1.0982 1.094 1.4326 1.3782 1.4911 1.4238 1.427 1.4158 1.094 1.3747 1.0933 1.4235 1.4222 1.3734 1.0938 1.4175 1.0939 1.3742 1.0947 1.0945 1.0939 1.4274 1.3898 1.4263 1.4274 1.423 1.3755 1.0935 1.4216 1.4217 1.3704 1.0917 1.4172 1.0943 1.3751 1.095 1.0949 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 2 1 1 3 2 2 5 4 4 7 4 4 9 5 5 11 6 6 11 7 7 9 16 16 17 15 15 18 15 15 20 16 16 22 16 16 24 17 17 25 18 18 27 19 19 27 19 19 20 22 22 24 15 15 33 32 32 35 1 1 32 33 33 38 33 33 40 34 34 41 35 35 43 36 36 43 36 36 37 38 38 40 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 11 11 11 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 24 24 24 25 25 25 27 27 27 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 40 40 40 41 41 41 43 43 43 34 3 4 4 5 6 6 7 8 8 9 10 10 11 12 12 11 13 13 9 14 14 17 32 32 18 19 19 20 21 21 22 23 23 24 25 25 25 26 26 27 28 28 27 29 29 20 30 30 24 31 31 33 34 34 35 36 36 32 37 37 38 39 39 40 41 41 41 42 42 43 44 44 43 45 45 37 46 46 40 47 47 120.5012 114.1174 120.6463 125.2322 122.1234 123.3292 114.5405 122.1223 118.4341 119.4434 121.8243 118.8155 119.3584 122.1237 118.4906 119.3857 122.3498 118.3208 119.3294 117.0363 121.4349 121.5282 119.2346 120.5819 120.1819 122.0147 119.3988 118.5865 121.4044 119.0359 119.5589 121.0031 118.7583 120.2384 119.0798 119.3009 121.6192 120.2702 119.4492 120.2806 120.3504 119.9691 119.6804 120.9339 118.6702 120.3958 120.3904 118.9569 120.6526 120.0461 119.7649 120.1889 120.7656 119.2791 119.9552 122.2249 119.7172 118.0578 117.4528 122.4585 120.088 121.1014 119.0168 119.8818 119.5027 118.5275 121.9695 120.4329 117.7278 121.8393 120.6446 119.7264 119.629 121.0543 118.5444 120.4013 121.2725 118.8517 119.8752 119.6389 119.9492 120.4119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 34 34 2 2 1 1 3 3 2 2 6 6 2 2 5 5 4 4 8 8 4 4 10 10 5 5 12 12 6 6 13 13 17 17 32 32 16 16 32 32 16 16 17 17 15 15 19 19 15 15 18 18 15 15 21 21 16 16 23 23 16 16 25 25 16 16 24 24 17 17 26 26 18 18 28 28 19 19 29 29 15 15 34 34 15 15 33 33 32 32 36 36 32 32 35 35 1 1 32 32 33 33 39 39 33 33 41 41 33 33 40 40 34 34 42 42 35 35 44 44 36 36 45 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 2 2 34 34 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 32 32 32 32 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 41 41 41 41 41 41 41 41 43 43 43 43 43 43 43 3 4 32 37 5 6 5 6 7 8 7 8 9 10 9 10 11 12 11 12 11 13 11 13 9 14 9 14 7 14 7 14 18 19 18 19 20 21 20 21 33 34 33 34 22 23 22 23 24 25 24 25 25 26 25 26 27 28 27 28 27 29 27 29 20 30 20 30 19 30 19 30 24 31 24 31 22 31 22 31 35 36 35 36 1 37 1 37 38 39 38 39 40 41 40 41 41 42 41 42 43 44 43 44 43 45 43 45 37 46 37 46 36 46 36 46 40 47 40 47 38 47 38 100.0583 -80.6433 179.9707 0.283 -178.698 2.3148 0.5181 -178.4692 -178.5297 1.2854 0.5401 -179.6448 178.5599 -1.9215 -0.4972 179.0214 -0.1436 179.8465 -179.957 0.0332 0.0573 -179.9483 -179.4587 0.5356 -0.3232 179.9255 179.6867 -0.0646 0.366 -179.883 -179.6283 0.1226 179.7416 -0.2149 -0.7148 179.3287 0.0137 -179.672 -179.5318 0.7826 -83.3697 96.5504 96.1696 -83.9103 179.8742 -0.3101 -0.1689 179.6467 -179.8673 0.2182 0.1747 -179.7398 0.1894 -179.7939 179.8735 -0.1099 0.0411 179.8909 -179.7719 0.078 -0.0562 -179.9505 179.8561 -0.0381 -0.0188 179.8606 -179.931 -0.0516 -0.1843 179.9384 179.7989 -0.0784 0.0826 179.9509 -179.7678 0.1006 -0.0737 -179.9415 179.8187 -0.0491 0.5549 -179.5829 -179.3647 0.4975 -0.5978 179.0976 179.323 -0.9816 179.9012 -0.2089 0.0368 179.9268 179.9473 0.1552 -0.1849 -179.9769 -179.5014 0.5757 0.8189 -179.104 0.0852 179.9863 -179.8038 0.0973 0.218 -179.7881 -179.9973 -0.0035 -0.3257 179.3919 179.8876 -0.3948 -0.1532 -179.868 179.7664 0.0517 -0.0565 179.8802 -179.9577 -0.021 -0.0963 179.9673 179.9099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 458 A 430 A 430 776 458 95 95 2334.3424401780 47 47 47 1.00e+00 60 F 0.000000 1.410893 0.000000 2.108795 1.093454 0.000000 2.426142 1.381475 2.201589 0.000000 3.767433 2.476336 2.802092 1.447929 0.000000 2.896127 2.489770 3.507051 1.446997 2.435298 0.000000 4.903433 3.740590 4.177869 2.477312 1.382613 2.787908 0.000000 4.118579 2.712812 2.586997 2.193888 1.097178 3.437321 2.146344 0.000000 4.283450 3.751502 4.675226 2.477270 2.783538 1.387620 2.398768 3.880583 0.000000 2.572059 2.741040 3.833892 2.195601 3.437975 1.095124 3.882785 4.359188 2.148217 0.000000 5.155653 4.283248 4.988460 2.902032 2.443246 2.445404 1.409174 3.428334 1.403618 3.426271 0.000000 5.866349 4.611582 4.864789 3.458989 2.136758 3.885911 1.098055 2.445752 3.399737 4.980818 2.170259 0.000000 4.914825 4.626742 5.619700 3.458435 3.881639 2.139456 3.400373 4.978717 1.098158 2.445551 2.164748 4.316608 0.000000 6.225354 5.377159 6.066949 3.995983 3.434959 3.437772 2.188711 4.328713 2.184663 4.326925 1.093953 2.518613 2.513701 0.000000 2.740684 4.147571 4.694471 5.000436 6.418572 4.913152 7.414588 6.846705 6.181416 4.050153 7.354848 8.445193 6.413800 8.332922 0.000000 3.504350 4.820401 5.085864 5.895952 7.233852 6.062153 8.358007 7.482656 7.386515 5.308431 8.467592 9.330641 7.714814 9.487028 1.432640 0.000000 3.291909 4.590459 5.309530 5.158268 6.575156 4.775416 7.402368 7.146969 5.890757 3.813646 7.147456 8.462614 5.953426 8.043446 1.378248 2.425014 0.000000 3.894136 5.062567 5.083245 6.295396 7.538385 6.688418 8.762522 7.628536 8.057941 6.054474 9.034518 9.671899 8.497093 10.090861 2.498515 1.423841 3.740451 0.000000 4.524036 5.764554 6.006267 6.785754 8.087549 6.911574 9.181723 8.327658 8.184273 6.150902 9.266898 10.141355 8.464921 10.260383 2.468972 1.426982 2.806540 2.451116 0.000000 4.354880 5.566213 6.189667 6.147562 7.495832 5.807944 8.312717 8.019195 6.856613 4.911705 8.070127 9.340306 6.890325 8.934264 2.436751 2.815994 1.415830 4.239291 2.425920 0.000000 3.374746 4.543279 5.425357 4.830121 6.236126 4.166821 6.898207 6.947332 5.138020 3.122973 6.465937 7.983492 5.059825 7.290848 2.135468 3.417024 1.094050 4.629119 3.900538 2.174812 0.000000 5.067765 6.114795 5.959223 7.413353 8.573135 7.922189 9.851073 8.541563 9.302622 7.338797 10.220778 10.707712 9.784117 11.291670 3.753284 2.435893 4.860822 1.374712 2.815717 5.063597 5.837212 0.000000 3.623294 4.711162 4.714543 5.933976 7.142665 6.366688 8.362267 7.221977 7.723941 5.789142 8.659915 9.254985 8.195210 9.713882 2.721428 2.172649 4.090331 1.093268 3.438189 4.879248 4.795128 2.144484 0.000000 5.589414 6.727638 6.775648 7.860251 9.083486 8.145393 10.253602 9.189234 9.448885 7.455334 10.460502 11.159445 9.796746 11.478992 3.765066 2.457109 4.229900 2.800162 1.423550 3.734120 5.323938 2.418328 3.893423 0.000000 4.866983 6.078550 6.495466 6.879104 8.189207 6.779402 9.141446 8.560190 7.926044 5.960515 9.064757 10.126900 8.074915 9.984862 2.826297 2.458760 2.418876 3.750590 1.422237 1.373351 3.403085 4.237856 4.627101 2.484383 0.000000 5.070494 6.172929 6.875497 6.560286 7.856081 6.050768 8.531896 8.460481 6.934432 5.160171 8.157451 9.553579 6.840615 8.933046 3.416198 3.909674 2.173444 5.333085 3.421672 1.093830 2.493329 6.133681 5.954653 4.625368 2.144178 0.000000 5.817482 6.881385 6.759810 8.136399 9.302264 8.586845 10.556254 9.288493 9.944981 7.966717 10.889287 11.418441 10.382834 11.945804 4.256815 2.824341 5.061987 2.422453 2.434375 4.860286 6.131742 1.417472 3.417103 1.374213 3.739047 5.837711 0.000000 5.660548 6.583622 6.294407 7.922932 8.999908 8.541249 10.313397 8.871647 9.925755 8.028024 10.773744 11.118346 10.463105 11.854840 4.638332 3.427412 5.836819 2.142158 3.909585 6.132990 6.763047 1.093900 2.471721 3.403956 5.331743 7.210310 2.177478 0.000000 6.461356 7.559805 7.614309 8.639610 9.835711 8.887456 10.972566 9.944878 10.147716 8.196114 11.156047 11.866670 10.461343 12.150223 4.638247 3.443095 4.862172 3.894803 2.172555 4.073414 5.938103 3.416436 4.988062 1.094653 2.706003 4.780401 2.146853 4.313832 0.000000 5.851706 6.991861 7.367415 7.762955 9.020993 7.662808 9.947097 9.369754 8.756113 6.873288 9.867035 10.906689 8.879604 10.758170 3.920764 3.445888 3.417685 4.622810 2.174369 2.148630 4.313454 4.870741 5.577316 2.710436 1.094471 2.482898 4.079522 5.946688 2.469986 0.000000 6.815550 7.806327 7.589849 9.089958 10.198880 9.608624 11.479573 10.110905 10.970346 9.022975 11.873995 12.304129 11.436335 12.937386 5.350754 3.918242 6.130818 3.407666 3.427700 5.834960 7.207990 2.178431 4.313224 2.144082 4.626035 6.762202 1.093950 2.502211 2.478172 4.781091 0.000000 2.336542 3.645654 4.239802 4.436339 5.833161 4.358162 6.805225 6.283794 5.615885 3.558039 6.754127 7.828339 5.889774 7.730900 1.491061 2.539555 2.487804 2.947106 3.840184 3.801114 2.679616 4.321761 2.567114 4.996626 4.317167 4.660897 5.190059 4.954940 5.963796 5.411632 6.255186 0.000000 3.648403 4.830756 5.394880 5.512999 6.858620 5.304301 7.741010 7.334571 6.429598 4.479393 7.592334 8.755907 6.573959 8.501933 2.537385 3.373350 3.424941 3.512459 4.661903 4.694731 3.490486 4.800264 2.946258 5.713597 5.189911 5.507695 5.773874 5.283590 6.695298 6.258124 6.788401 1.427442 0.000000 1.343870 2.391928 3.031645 3.182770 4.523403 3.341487 5.545925 4.942943 4.650575 2.804499 5.640476 6.533613 5.123697 6.660206 2.486272 3.426303 3.283739 3.660362 4.690782 4.580656 3.277175 4.969930 3.127829 5.791776 5.146015 5.357641 5.909202 5.486294 6.756420 6.215602 6.938149 1.389750 2.439282 0.000000 4.835058 6.117782 6.666105 6.821413 8.204089 6.519976 9.068707 8.694153 7.606690 5.596587 8.841271 10.105003 7.630840 9.719199 2.951688 3.509831 3.668771 3.709893 4.560415 4.681948 3.866504 4.812227 3.399545 5.512130 5.050168 5.462573 5.619894 5.332501 6.413386 6.024815 6.580099 2.498637 1.426285 3.757229 0.000000 4.172598 5.058660 5.586377 5.589791 6.786353 5.400977 7.580177 7.251706 6.392426 4.742549 7.441388 8.534401 6.554963 8.296395 3.840767 4.669322 4.689672 4.573815 6.018991 6.028525 4.563511 5.805914 3.760781 7.015502 6.581303 6.789041 6.931690 6.092475 8.032552 7.659369 7.900891 2.468802 1.427363 2.829189 2.446794 0.000000 2.425592 2.823724 3.364282 3.311695 4.413601 3.485717 5.318319 4.822395 4.592207 3.197633 5.431666 6.234277 5.090506 6.391609 3.798943 4.702886 4.577547 4.686722 6.036519 5.931279 4.390579 5.947024 3.904021 7.076383 6.539954 6.658279 7.043926 6.270992 8.080360 7.618179 8.029953 2.437034 2.815972 1.422984 4.241586 2.433480 0.000000 6.063137 7.270551 7.803558 7.910404 9.246822 7.554223 10.048854 9.747308 8.545047 6.652375 9.767472 11.068250 8.495927 10.589788 4.327133 4.801338 4.978128 4.820227 5.794725 5.940065 5.072248 5.774842 4.412776 6.623082 6.291291 6.649006 6.618320 6.135028 7.495837 7.207551 7.488415 3.753381 2.439866 4.879041 1.375464 2.809355 5.065466 0.000000 4.963643 6.336171 6.876906 7.095218 8.518997 6.793624 9.415770 9.002666 7.917125 5.819186 9.187291 10.469420 7.927933 10.080738 2.580784 2.940876 3.149127 3.391256 3.742831 3.909475 3.556695 4.392813 3.418104 4.690608 4.156384 4.700175 4.962336 5.068981 5.509825 5.067314 5.923548 2.729468 2.177843 4.111191 1.093474 3.437534 4.887472 2.141551 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8.699612 9.759949 7.834792 9.418165 5.963525 6.704775 6.752715 6.434966 8.033469 8.066995 6.530404 7.517585 5.540330 8.934069 8.622620 8.771347 8.716071 7.604072 9.953961 9.677893 9.599746 4.635622 3.445130 4.878905 3.893362 2.169690 4.074175 3.413737 4.986814 1.095002 2.708583 4.794424 2.148024 4.313518 0.000000 4.558764 4.849745 5.272950 5.101400 5.940754 5.081548 6.594079 6.336485 5.846234 4.829970 6.581063 7.394871 6.159852 7.360696 5.399584 6.260736 6.198681 6.035821 7.657904 7.598957 5.911695 7.222525 5.078836 8.636451 8.225177 8.304873 8.455678 7.352455 9.681895 9.319537 9.390629 3.908843 3.438524 3.418735 4.616588 2.173092 2.138102 4.866407 5.573809 2.713988 1.094907 2.491773 4.083882 5.943749 2.474314 0.000000 7.470824 8.469326 8.968905 8.974344 10.167334 8.603124 10.854336 10.660520 9.431082 7.827944 10.546271 11.803396 9.346817 11.275897 6.263749 6.799001 6.945795 6.603192 7.898775 8.021778 6.866814 7.506743 5.960799 8.676994 8.441914 8.688913 8.508832 7.643386 9.588530 9.378824 9.313106 5.355710 3.928398 6.156190 3.411880 3.428977 5.843378 2.180121 4.312881 2.147179 4.630971 6.778805 1.093853 2.504315 2.482981 4.788866 0.000000 C27H19O(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 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 0 340.28829999999977 AuxInfo=1/0/N:11,7,9,27,43,22,38,20,5,6,24,40,25,18,35,17,41,37,2,4,19,36,16,33,15,34,32,1/E:(2,3)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:47OC3HC3C3C3C3HC3HC3HHHC3C3C3C3C3C3HC3HC3C3HC3HHHHC3C3C3C3C3C3C3HC3C3HC3HHHH/rB:s1;s2;s2;s4;s4;s5;s5;s6;s6;s7s9;s7;s9;s11;;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19s20;s20;s22s24;s22;s24;s25;s27;s15;s32;s1s32;s33;s33;s34;s35;s35;s36;s36s37;s37;s38s40;s38;s40;s41;s43;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2402238 0.1305053 0.1005972 1 -1114.40501203 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111 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 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 6.37D-14 1.00D-09 XBig12= 4.26D+02 6.41D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 6.37D-14 1.00D-09 XBig12= 3.04D+01 6.45D-01. 141 vectors produced by pass 2 Test12= 6.37D-14 1.00D-09 XBig12= 6.83D-01 7.04D-02. 141 vectors produced by pass 3 Test12= 6.37D-14 1.00D-09 XBig12= 9.02D-03 7.59D-03. 141 vectors produced by pass 4 Test12= 6.37D-14 1.00D-09 XBig12= 4.96D-05 5.12D-04. 141 vectors produced by pass 5 Test12= 6.37D-14 1.00D-09 XBig12= 2.58D-07 5.00D-05. 137 vectors produced by pass 6 Test12= 6.37D-14 1.00D-09 XBig12= 1.54D-09 3.55D-06. 67 vectors produced by pass 7 Test12= 6.37D-14 1.00D-09 XBig12= 7.30D-12 1.88D-07. 7 vectors produced by pass 8 Test12= 6.37D-14 1.00D-09 XBig12= 5.01D-14 4.42D-08. 3 vectors produced by pass 9 Test12= 6.37D-14 1.00D-09 XBig12= 4.27D-15 1.40D-08. 2 vectors produced by pass 10 Test12= 6.37D-14 1.00D-09 XBig12= 4.33D-16 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 1062 with 144 vectors. Isotropic polarizability for W= 0.000000 404.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 490.092 0.235 375.809 -23.749 -0.136 346.380 387.941 10.204 325.620 -16.590 0.429 323.511 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 O C H C C C C H C H C H H H C C C C C C H C H C C H C H H H H C C C C C C C H C C H C H H H H 17 13 1 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 13 13 1 13 1 13 13 1 13 1 1 1 1 13 13 13 13 13 13 13 1 13 13 1 13 1 1 1 1 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00006 0.00039 -0.00012 -0.00010 -0.00013 -0.00007 0.00019 0.00005 0.00017 0.00003 -0.00029 -0.00004 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1114.405012 0. 0. 0. 1.736E-9 4.256E-6 0.3770951 0.3983291 -1114.0066829 -1114.0057388 -1114.0804048 -29.3123221,12.4732621,16.8390601,18.9422946,-3.7169117,4.7886946 C01 [X(C27H19O1)] -5.5438445 1.8065566 -0.6859889 -1.721094 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0.000007529 -0.000000992 -0.000001661 0.000003239 -0.000003883 0.000002195 0.000009241 -0.000001853 0.000002610 0.000006758 -0.000003881 0.000002133 0.000011647 -0.000003234 0.000000821 0.000008787 -0.000003431 0.000003091 0.000011783 340.28829999999977 AuxInfo=1/0/N:11,7,9,27,43,22,38,20,5,6,24,40,25,18,35,17,41,37,2,4,19,36,16,33,15,34,32,1/E:(2,3)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:47OC3HC3C3C3C3HC3HC3HHHC3C3C3C3C3C3HC3HC3C3HC3HHHHC3C3C3C3C3C3C3HC3C3HC3HHHH/rB:s1;s2;s2;s4;s4;s5;s5;s6;s6;s7s9;s7;s9;s11;;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19s20;s20;s22s24;s22;s24;s25;s27;s15;s32;s1s32;s33;s33;s34;s35;s35;s36;s36s37;s37;s38s40;s38;s40;s41;s43;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 11-Mar-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 135 C1[X(C27H19O)] 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 0 0 0 0 0 0 0 0 0 0 0 0 0 340.28829999999977 AuxInfo=1/0/N:11,7,9,27,43,22,38,20,5,6,24,40,25,18,35,17,41,37,2,4,19,36,16,33,15,34,32,1/E:(2,3)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:47OC3HC3C3C3C3HC3HC3HHHC3C3C3C3C3C3HC3HC3C3HC3HHHHC3C3C3C3C3C3C3HC3C3HC3HHHH/rB:s1;s2;s2;s4;s4;s5;s5;s6;s6;s7s9;s7;s9;s11;;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19s20;s20;s22s24;s22;s24;s25;s27;s15;s32;s1s32;s33;s33;s34;s35;s35;s36;s36s37;s37;s38s40;s38;s40;s41;s43;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=reactant.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 reactant wfn Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "reactant.chk" Charge = -1 Multiplicity = 1 def2SVPP (5D, 7F) 458 A 430 A 430 776 458 95 95 2334.3424401780 47 47 47 1.00e+00 60 F 0.000000 1.410893 0.000000 2.108795 1.093454 0.000000 2.426142 1.381475 2.201589 0.000000 3.767433 2.476336 2.802092 1.447929 0.000000 2.896127 2.489770 3.507051 1.446997 2.435298 0.000000 4.903433 3.740590 4.177869 2.477312 1.382613 2.787908 0.000000 4.118579 2.712812 2.586997 2.193888 1.097178 3.437321 2.146344 0.000000 4.283450 3.751502 4.675226 2.477270 2.783538 1.387620 2.398768 3.880583 0.000000 2.572059 2.741040 3.833892 2.195601 3.437975 1.095124 3.882785 4.359188 2.148217 0.000000 5.155653 4.283248 4.988460 2.902032 2.443246 2.445404 1.409174 3.428334 1.403618 3.426271 0.000000 5.866349 4.611582 4.864789 3.458989 2.136758 3.885911 1.098055 2.445752 3.399737 4.980818 2.170259 0.000000 4.914825 4.626742 5.619700 3.458435 3.881639 2.139456 3.400373 4.978717 1.098158 2.445551 2.164748 4.316608 0.000000 6.225354 5.377159 6.066949 3.995983 3.434959 3.437772 2.188711 4.328713 2.184663 4.326925 1.093953 2.518613 2.513701 0.000000 2.740684 4.147571 4.694471 5.000436 6.418572 4.913152 7.414588 6.846705 6.181416 4.050153 7.354848 8.445193 6.413800 8.332922 0.000000 3.504350 4.820401 5.085864 5.895952 7.233852 6.062153 8.358007 7.482656 7.386515 5.308431 8.467592 9.330641 7.714814 9.487028 1.432640 0.000000 3.291909 4.590459 5.309530 5.158268 6.575156 4.775416 7.402368 7.146969 5.890757 3.813646 7.147456 8.462614 5.953426 8.043446 1.378248 2.425014 0.000000 3.894136 5.062567 5.083245 6.295396 7.538385 6.688418 8.762522 7.628536 8.057941 6.054474 9.034518 9.671899 8.497093 10.090861 2.498515 1.423841 3.740451 0.000000 4.524036 5.764554 6.006267 6.785754 8.087549 6.911574 9.181723 8.327658 8.184273 6.150902 9.266898 10.141355 8.464921 10.260383 2.468972 1.426982 2.806540 2.451116 0.000000 4.354880 5.566213 6.189667 6.147562 7.495832 5.807944 8.312717 8.019195 6.856613 4.911705 8.070127 9.340306 6.890325 8.934264 2.436751 2.815994 1.415830 4.239291 2.425920 0.000000 3.374746 4.543279 5.425357 4.830121 6.236126 4.166821 6.898207 6.947332 5.138020 3.122973 6.465937 7.983492 5.059825 7.290848 2.135468 3.417024 1.094050 4.629119 3.900538 2.174812 0.000000 5.067765 6.114795 5.959223 7.413353 8.573135 7.922189 9.851073 8.541563 9.302622 7.338797 10.220778 10.707712 9.784117 11.291670 3.753284 2.435893 4.860822 1.374712 2.815717 5.063597 5.837212 0.000000 3.623294 4.711162 4.714543 5.933976 7.142665 6.366688 8.362267 7.221977 7.723941 5.789142 8.659915 9.254985 8.195210 9.713882 2.721428 2.172649 4.090331 1.093268 3.438189 4.879248 4.795128 2.144484 0.000000 5.589414 6.727638 6.775648 7.860251 9.083486 8.145393 10.253602 9.189234 9.448885 7.455334 10.460502 11.159445 9.796746 11.478992 3.765066 2.457109 4.229900 2.800162 1.423550 3.734120 5.323938 2.418328 3.893423 0.000000 4.866983 6.078550 6.495466 6.879104 8.189207 6.779402 9.141446 8.560190 7.926044 5.960515 9.064757 10.126900 8.074915 9.984862 2.826297 2.458760 2.418876 3.750590 1.422237 1.373351 3.403085 4.237856 4.627101 2.484383 0.000000 5.070494 6.172929 6.875497 6.560286 7.856081 6.050768 8.531896 8.460481 6.934432 5.160171 8.157451 9.553579 6.840615 8.933046 3.416198 3.909674 2.173444 5.333085 3.421672 1.093830 2.493329 6.133681 5.954653 4.625368 2.144178 0.000000 5.817482 6.881385 6.759810 8.136399 9.302264 8.586845 10.556254 9.288493 9.944981 7.966717 10.889287 11.418441 10.382834 11.945804 4.256815 2.824341 5.061987 2.422453 2.434375 4.860286 6.131742 1.417472 3.417103 1.374213 3.739047 5.837711 0.000000 5.660548 6.583622 6.294407 7.922932 8.999908 8.541249 10.313397 8.871647 9.925755 8.028024 10.773744 11.118346 10.463105 11.854840 4.638332 3.427412 5.836819 2.142158 3.909585 6.132990 6.763047 1.093900 2.471721 3.403956 5.331743 7.210310 2.177478 0.000000 6.461356 7.559805 7.614309 8.639610 9.835711 8.887456 10.972566 9.944878 10.147716 8.196114 11.156047 11.866670 10.461343 12.150223 4.638247 3.443095 4.862172 3.894803 2.172555 4.073414 5.938103 3.416436 4.988062 1.094653 2.706003 4.780401 2.146853 4.313832 0.000000 5.851706 6.991861 7.367415 7.762955 9.020993 7.662808 9.947097 9.369754 8.756113 6.873288 9.867035 10.906689 8.879604 10.758170 3.920764 3.445888 3.417685 4.622810 2.174369 2.148630 4.313454 4.870741 5.577316 2.710436 1.094471 2.482898 4.079522 5.946688 2.469986 0.000000 6.815550 7.806327 7.589849 9.089958 10.198880 9.608624 11.479573 10.110905 10.970346 9.022975 11.873995 12.304129 11.436335 12.937386 5.350754 3.918242 6.130818 3.407666 3.427700 5.834960 7.207990 2.178431 4.313224 2.144082 4.626035 6.762202 1.093950 2.502211 2.478172 4.781091 0.000000 2.336542 3.645654 4.239802 4.436339 5.833161 4.358162 6.805225 6.283794 5.615885 3.558039 6.754127 7.828339 5.889774 7.730900 1.491061 2.539555 2.487804 2.947106 3.840184 3.801114 2.679616 4.321761 2.567114 4.996626 4.317167 4.660897 5.190059 4.954940 5.963796 5.411632 6.255186 0.000000 3.648403 4.830756 5.394880 5.512999 6.858620 5.304301 7.741010 7.334571 6.429598 4.479393 7.592334 8.755907 6.573959 8.501933 2.537385 3.373350 3.424941 3.512459 4.661903 4.694731 3.490486 4.800264 2.946258 5.713597 5.189911 5.507695 5.773874 5.283590 6.695298 6.258124 6.788401 1.427442 0.000000 1.343870 2.391928 3.031645 3.182770 4.523403 3.341487 5.545925 4.942943 4.650575 2.804499 5.640476 6.533613 5.123697 6.660206 2.486272 3.426303 3.283739 3.660362 4.690782 4.580656 3.277175 4.969930 3.127829 5.791776 5.146015 5.357641 5.909202 5.486294 6.756420 6.215602 6.938149 1.389750 2.439282 0.000000 4.835058 6.117782 6.666105 6.821413 8.204089 6.519976 9.068707 8.694153 7.606690 5.596587 8.841271 10.105003 7.630840 9.719199 2.951688 3.509831 3.668771 3.709893 4.560415 4.681948 3.866504 4.812227 3.399545 5.512130 5.050168 5.462573 5.619894 5.332501 6.413386 6.024815 6.580099 2.498637 1.426285 3.757229 0.000000 4.172598 5.058660 5.586377 5.589791 6.786353 5.400977 7.580177 7.251706 6.392426 4.742549 7.441388 8.534401 6.554963 8.296395 3.840767 4.669322 4.689672 4.573815 6.018991 6.028525 4.563511 5.805914 3.760781 7.015502 6.581303 6.789041 6.931690 6.092475 8.032552 7.659369 7.900891 2.468802 1.427363 2.829189 2.446794 0.000000 2.425592 2.823724 3.364282 3.311695 4.413601 3.485717 5.318319 4.822395 4.592207 3.197633 5.431666 6.234277 5.090506 6.391609 3.798943 4.702886 4.577547 4.686722 6.036519 5.931279 4.390579 5.947024 3.904021 7.076383 6.539954 6.658279 7.043926 6.270992 8.080360 7.618179 8.029953 2.437034 2.815972 1.422984 4.241586 2.433480 0.000000 6.063137 7.270551 7.803558 7.910404 9.246822 7.554223 10.048854 9.747308 8.545047 6.652375 9.767472 11.068250 8.495927 10.589788 4.327133 4.801338 4.978128 4.820227 5.794725 5.940065 5.072248 5.774842 4.412776 6.623082 6.291291 6.649006 6.618320 6.135028 7.495837 7.207551 7.488415 3.753381 2.439866 4.879041 1.375464 2.809355 5.065466 0.000000 4.963643 6.336171 6.876906 7.095218 8.518997 6.793624 9.415770 9.002666 7.917125 5.819186 9.187291 10.469420 7.927933 10.080738 2.580784 2.940876 3.149127 3.391256 3.742831 3.909475 3.556695 4.392813 3.418104 4.690608 4.156384 4.700175 4.962336 5.068981 5.509825 5.067314 5.923548 2.729468 2.177843 4.111191 1.093474 3.437534 4.887472 2.141551 0.000000 5.593795 6.455043 6.954804 6.927624 8.068884 6.659291 8.781295 8.540200 7.529994 5.993998 8.569654 9.708830 7.584892 9.348137 4.998417 5.722118 5.791199 5.531271 7.014474 7.065234 5.642571 6.639960 4.719495 7.929498 7.588513 7.789337 7.774525 6.819760 8.930070 8.631478 8.681424 3.764679 2.461052 4.250637 2.798394 1.421578 3.738816 2.413939 3.891833 0.000000 3.663011 4.193631 4.687427 4.603936 5.647259 4.568593 6.422226 6.075253 5.515276 4.159328 6.398495 7.314787 5.832803 7.262365 4.304769 5.189164 5.131253 5.054312 6.576615 6.523237 4.910969 6.297328 4.159497 7.587944 7.130539 7.258469 7.475867 6.530865 8.621679 8.224942 8.444098 2.813964 2.448851 2.424511 3.741879 1.421697 1.370366 4.230845 4.621893 2.486417 0.000000 2.657480 2.464145 2.911089 2.736749 3.583629 3.164390 4.479705 3.931535 4.159213 3.236343 4.759198 5.315658 4.824117 5.720633 4.644817 5.503537 5.338612 5.456878 6.785406 6.643608 5.101427 6.647556 4.684780 7.791013 7.262186 7.318981 7.737289 6.917269 8.775561 8.312601 8.690419 3.407076 3.907070 2.159244 5.332985 3.434552 1.091720 6.137129 5.957480 4.639233 2.155970 0.000000 6.391931 7.423690 7.937036 7.963794 9.193089 7.621982 9.925206 9.684915 8.516677 6.831806 9.650253 10.893624 8.480732 10.425136 5.198554 5.784147 5.916990 5.640794 6.929999 7.037336 5.860175 6.633927 4.995957 7.770547 7.475857 7.738620 7.647083 6.844786 8.706550 8.447360 8.507488 4.261869 2.834597 5.087255 2.426451 2.434891 4.868351 1.417234 3.417767 1.375130 3.741606 5.852014 0.000000 6.972207 8.233862 8.762103 8.893205 10.255840 8.499460 11.056307 10.763319 9.478897 7.552413 10.737935 12.089865 9.373609 11.546476 4.958389 5.278285 5.494532 5.333789 6.073002 6.261615 5.652805 6.126004 5.084358 6.791257 6.516766 6.915054 6.817731 6.492666 7.569192 7.327018 7.611961 4.636876 3.429826 5.853106 2.140570 3.903629 6.134498 1.094284 2.462857 3.401110 5.325127 7.212903 2.177025 0.000000 6.209170 6.889783 7.351524 7.258810 8.267236 7.014259 8.898866 8.717250 7.769562 6.471840 8.699612 9.759949 7.834792 9.418165 5.963525 6.704775 6.752715 6.434966 8.033469 8.066995 6.530404 7.517585 5.540330 8.934069 8.622620 8.771347 8.716071 7.604072 9.953961 9.677893 9.599746 4.635622 3.445130 4.878905 3.893362 2.169690 4.074175 3.413737 4.986814 1.095002 2.708583 4.794424 2.148024 4.313518 0.000000 4.558764 4.849745 5.272950 5.101400 5.940754 5.081548 6.594079 6.336485 5.846234 4.829970 6.581063 7.394871 6.159852 7.360696 5.399584 6.260736 6.198681 6.035821 7.657904 7.598957 5.911695 7.222525 5.078836 8.636451 8.225177 8.304873 8.455678 7.352455 9.681895 9.319537 9.390629 3.908843 3.438524 3.418735 4.616588 2.173092 2.138102 4.866407 5.573809 2.713988 1.094907 2.491773 4.083882 5.943749 2.474314 0.000000 7.470824 8.469326 8.968905 8.974344 10.167334 8.603124 10.854336 10.660520 9.431082 7.827944 10.546271 11.803396 9.346817 11.275897 6.263749 6.799001 6.945795 6.603192 7.898775 8.021778 6.866814 7.506743 5.960799 8.676994 8.441914 8.688913 8.508832 7.643386 9.588530 9.378824 9.313106 5.355710 3.928398 6.156190 3.411880 3.428977 5.843378 2.180121 4.312881 2.147179 4.630971 6.778805 1.093853 2.504315 2.482981 4.788866 0.000000 C27H19O(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 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 0 340.28829999999977 AuxInfo=1/0/N:11,7,9,27,43,22,38,20,5,6,24,40,25,18,35,17,41,37,2,4,19,36,16,33,15,34,32,1/E:(2,3)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:47OC3HC3C3C3C3HC3HC3HHHC3C3C3C3C3C3HC3HC3C3HC3HHHHC3C3C3C3C3C3C3HC3C3HC3HHHH/rB:s1;s2;s2;s4;s4;s5;s5;s6;s6;s7s9;s7;s9;s11;;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19s20;s20;s22s24;s22;s24;s25;s27;s15;s32;s1s32;s33;s33;s34;s35;s35;s36;s36s37;s37;s38s40;s38;s40;s41;s43;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2402238 0.1305053 0.1005972 1 -1114.40501203 0.0000 PT370.100S 2022-03-11T22:10:57.000 GINC-C204-9 UVIQOCSI 2022-03-11T00:00:00.000 0 reactant wfn -1 1 Version=ES64L-G16RevC.01 HF=-1114.405012 S2=0. S2-1=0. S2A=0. RMSD=1.478e-09 PG=C01 [X(C27H19O1)] 0 0.6919075022 -0.2268828815 0.8238229023 0 1.8918478407 -0.4590260135 1.5287152107 0 1.7683640537 -0.518787508 2.6135295295 0 3.0881216517 -0.6056202806 0.8535028163 0 4.3334373206 -0.8721773088 1.5424390928 0 3.2097560304 -0.4867561016 -0.5834648691 0 5.5354817327 -0.989354608 0.8694023305 0 4.3137858004 -0.9802597513 2.6341035963 0 4.4328178723 -0.6109708607 -1.2270337089 0 2.3076456757 -0.3013298551 -1.1760112157 0 5.625953603 -0.8598857334 -0.5308919392 0 6.4445385045 -1.1896337327 1.4518359231 0 4.4589736013 -0.5095814081 -2.3201879111 0 6.5833334261 -0.9535259282 -1.0518414753 0 -1.6814862354 -0.0261494057 -0.5319270176 0 -2.7784341859 -0.3116573865 0.3442275747 0 -1.4406781709 -0.8597866966 -1.6027336543 0 -3.0774863466 0.5063391689 1.4706253561 0 -3.6014260172 -1.4490315401 0.0886047467 0 -2.2541109456 -1.9909121881 -1.8546386127 0 -0.5988406037 -0.6417747175 -2.2666052172 0 -4.1370726335 0.2144082969 2.2963888047 0 -2.4452396087 1.3751096674 1.6724607542 0 -4.6912972869 -1.7247425526 0.9619072404 0 -3.3130331438 -2.2797533775 -1.0292001836 0 -2.0319491848 -2.6328965473 -2.7119394993 0 -4.9554318697 -0.9141404794 2.039691741 0 -4.3504501545 0.8534382201 3.1582052756 0 -5.3177644203 -2.5994122307 0.760023366 0 -3.9465009566 -3.1519285038 -1.2186616105 0 -5.7956504047 -1.1379715313 2.7035130857 0 -0.8137207392 1.1636474388 -0.2982005438 0 -1.2008520802 2.4538463441 -0.7705417961 0 0.383617991 1.0070181093 0.3897336957 0 -2.4246087575 2.6720843106 -1.4698855047 0 -0.3487704411 3.575968878 -0.5421514525 0 1.2341131744 2.127245521 0.6056752518 0 -2.7757696373 3.9259126755 -1.913170026 0 -3.0886831305 1.8231969253 -1.6544949924 0 -0.7382584009 4.8585849036 -1.0155213108 0 0.8737958483 3.3696851315 0.1535498211 0 2.1723008308 1.957655538 1.1375538525 0 -1.9253496211 5.0367262305 -1.686388359 0 -3.7200544297 4.0677320911 -2.4476514461 0 -0.0710697887 5.7078268385 -0.8347549939 0 1.5361720317 4.2249197446 0.3228237605 0 -2.2149414268 6.0284962944 -2.0456136982 Gaussian 16 11-Mar-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 135 C1[X(C27H19O)] 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 0 0 0 0 0 0 0 0 0 0 0 0 0 340.28829999999977 AuxInfo=1/0/N:11,7,9,27,43,22,38,20,5,6,24,40,25,18,35,17,41,37,2,4,19,36,16,33,15,34,32,1/E:(2,3)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:47OC3HC3C3C3C3HC3HC3HHHC3C3C3C3C3C3HC3HC3C3HC3HHHHC3C3C3C3C3C3C3HC3C3HC3HHHH/rB:s1;s2;s2;s4;s4;s5;s5;s6;s6;s7s9;s7;s9;s11;;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19s20;s20;s22s24;s22;s24;s25;s27;s15;s32;s1s32;s33;s33;s34;s35;s35;s36;s36s37;s37;s38s40;s38;s40;s41;s43;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=reactant.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 reactant wfx Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "reactant.chk" Charge = -1 Multiplicity = 1 def2SVPP (5D, 7F) 458 A 430 A 430 776 458 95 95 2334.3424401780 47 47 47 1.00e+00 60 F 0.000000 1.410893 0.000000 2.108795 1.093454 0.000000 2.426142 1.381475 2.201589 0.000000 3.767433 2.476336 2.802092 1.447929 0.000000 2.896127 2.489770 3.507051 1.446997 2.435298 0.000000 4.903433 3.740590 4.177869 2.477312 1.382613 2.787908 0.000000 4.118579 2.712812 2.586997 2.193888 1.097178 3.437321 2.146344 0.000000 4.283450 3.751502 4.675226 2.477270 2.783538 1.387620 2.398768 3.880583 0.000000 2.572059 2.741040 3.833892 2.195601 3.437975 1.095124 3.882785 4.359188 2.148217 0.000000 5.155653 4.283248 4.988460 2.902032 2.443246 2.445404 1.409174 3.428334 1.403618 3.426271 0.000000 5.866349 4.611582 4.864789 3.458989 2.136758 3.885911 1.098055 2.445752 3.399737 4.980818 2.170259 0.000000 4.914825 4.626742 5.619700 3.458435 3.881639 2.139456 3.400373 4.978717 1.098158 2.445551 2.164748 4.316608 0.000000 6.225354 5.377159 6.066949 3.995983 3.434959 3.437772 2.188711 4.328713 2.184663 4.326925 1.093953 2.518613 2.513701 0.000000 2.740684 4.147571 4.694471 5.000436 6.418572 4.913152 7.414588 6.846705 6.181416 4.050153 7.354848 8.445193 6.413800 8.332922 0.000000 3.504350 4.820401 5.085864 5.895952 7.233852 6.062153 8.358007 7.482656 7.386515 5.308431 8.467592 9.330641 7.714814 9.487028 1.432640 0.000000 3.291909 4.590459 5.309530 5.158268 6.575156 4.775416 7.402368 7.146969 5.890757 3.813646 7.147456 8.462614 5.953426 8.043446 1.378248 2.425014 0.000000 3.894136 5.062567 5.083245 6.295396 7.538385 6.688418 8.762522 7.628536 8.057941 6.054474 9.034518 9.671899 8.497093 10.090861 2.498515 1.423841 3.740451 0.000000 4.524036 5.764554 6.006267 6.785754 8.087549 6.911574 9.181723 8.327658 8.184273 6.150902 9.266898 10.141355 8.464921 10.260383 2.468972 1.426982 2.806540 2.451116 0.000000 4.354880 5.566213 6.189667 6.147562 7.495832 5.807944 8.312717 8.019195 6.856613 4.911705 8.070127 9.340306 6.890325 8.934264 2.436751 2.815994 1.415830 4.239291 2.425920 0.000000 3.374746 4.543279 5.425357 4.830121 6.236126 4.166821 6.898207 6.947332 5.138020 3.122973 6.465937 7.983492 5.059825 7.290848 2.135468 3.417024 1.094050 4.629119 3.900538 2.174812 0.000000 5.067765 6.114795 5.959223 7.413353 8.573135 7.922189 9.851073 8.541563 9.302622 7.338797 10.220778 10.707712 9.784117 11.291670 3.753284 2.435893 4.860822 1.374712 2.815717 5.063597 5.837212 0.000000 3.623294 4.711162 4.714543 5.933976 7.142665 6.366688 8.362267 7.221977 7.723941 5.789142 8.659915 9.254985 8.195210 9.713882 2.721428 2.172649 4.090331 1.093268 3.438189 4.879248 4.795128 2.144484 0.000000 5.589414 6.727638 6.775648 7.860251 9.083486 8.145393 10.253602 9.189234 9.448885 7.455334 10.460502 11.159445 9.796746 11.478992 3.765066 2.457109 4.229900 2.800162 1.423550 3.734120 5.323938 2.418328 3.893423 0.000000 4.866983 6.078550 6.495466 6.879104 8.189207 6.779402 9.141446 8.560190 7.926044 5.960515 9.064757 10.126900 8.074915 9.984862 2.826297 2.458760 2.418876 3.750590 1.422237 1.373351 3.403085 4.237856 4.627101 2.484383 0.000000 5.070494 6.172929 6.875497 6.560286 7.856081 6.050768 8.531896 8.460481 6.934432 5.160171 8.157451 9.553579 6.840615 8.933046 3.416198 3.909674 2.173444 5.333085 3.421672 1.093830 2.493329 6.133681 5.954653 4.625368 2.144178 0.000000 5.817482 6.881385 6.759810 8.136399 9.302264 8.586845 10.556254 9.288493 9.944981 7.966717 10.889287 11.418441 10.382834 11.945804 4.256815 2.824341 5.061987 2.422453 2.434375 4.860286 6.131742 1.417472 3.417103 1.374213 3.739047 5.837711 0.000000 5.660548 6.583622 6.294407 7.922932 8.999908 8.541249 10.313397 8.871647 9.925755 8.028024 10.773744 11.118346 10.463105 11.854840 4.638332 3.427412 5.836819 2.142158 3.909585 6.132990 6.763047 1.093900 2.471721 3.403956 5.331743 7.210310 2.177478 0.000000 6.461356 7.559805 7.614309 8.639610 9.835711 8.887456 10.972566 9.944878 10.147716 8.196114 11.156047 11.866670 10.461343 12.150223 4.638247 3.443095 4.862172 3.894803 2.172555 4.073414 5.938103 3.416436 4.988062 1.094653 2.706003 4.780401 2.146853 4.313832 0.000000 5.851706 6.991861 7.367415 7.762955 9.020993 7.662808 9.947097 9.369754 8.756113 6.873288 9.867035 10.906689 8.879604 10.758170 3.920764 3.445888 3.417685 4.622810 2.174369 2.148630 4.313454 4.870741 5.577316 2.710436 1.094471 2.482898 4.079522 5.946688 2.469986 0.000000 6.815550 7.806327 7.589849 9.089958 10.198880 9.608624 11.479573 10.110905 10.970346 9.022975 11.873995 12.304129 11.436335 12.937386 5.350754 3.918242 6.130818 3.407666 3.427700 5.834960 7.207990 2.178431 4.313224 2.144082 4.626035 6.762202 1.093950 2.502211 2.478172 4.781091 0.000000 2.336542 3.645654 4.239802 4.436339 5.833161 4.358162 6.805225 6.283794 5.615885 3.558039 6.754127 7.828339 5.889774 7.730900 1.491061 2.539555 2.487804 2.947106 3.840184 3.801114 2.679616 4.321761 2.567114 4.996626 4.317167 4.660897 5.190059 4.954940 5.963796 5.411632 6.255186 0.000000 3.648403 4.830756 5.394880 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