Gaussian 16 GINC-C203-47 UVIQOSKI cInt_b optimization ES64L-G16RevC.01 18-Mar-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 41 41 82 82 370 (5D, 7F) def2SVPP 117 117 C1[X(C23H17O)] C1[X(C23H17O)] UwB97XD def2SVPP FOpt #UwB97XD/Def2SVPP Opt SCRF=(PCM,solvent=TetraHydroFuran) Integral=UltraFineGrid POP=None #guess=(mix,always) 292.2454999999998 -1 1 AuxInfo=1/0/N:21,17,19,30,25,5,6,15,16,29,26,4,1,35,34,14,28,27,3,38,39,2,12,11/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3/rA:41C3C3C3C3C3C3HHHHOCHC3C3C3C3HC3HC3HHHC3C3C3C3C3C3HHHC3C3HHC3CHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s2;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;;s25;s26;s27;s28;s25s29;;s25;s26;s27s31;s28;s29;s30;s3s35;s12s34s38;s35;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16.exe /opt/cesga/2020/software/Core/g16/c1/l1.exe "/mnt/lustre/scratch/nvme/SLURM/42500/uviqoski.HNv3nwjtJP/Gau-3872430.inp" -scrdir="/mnt/lustre/scratch/nvme/SLURM/42500/uviqoski.HNv3nwjtJP/" Mem=211Gb NProcShared=64 Chk=cInt_b.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 cInt_b optimization Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 2 2 3 3 4 4 5 5 6 11 12 12 12 14 14 15 15 16 16 17 17 19 19 21 25 25 25 26 26 27 27 28 28 29 29 30 31 34 35 35 38 39 2 6 7 3 11 4 38 5 8 6 9 10 12 13 14 39 15 16 17 18 19 20 21 22 21 23 24 26 30 32 27 33 28 34 29 35 30 36 37 34 39 38 40 39 41 1.3997 1.3917 1.0935 1.4143 1.3581 1.4063 1.4665 1.3915 1.0944 1.3988 1.0939 1.0942 1.4246 1.1026 1.5119 1.5674 1.3989 1.4017 1.3963 1.0926 1.3939 1.0925 1.3946 1.0944 1.3962 1.0943 1.0942 1.3761 1.4195 1.0975 1.4485 1.0971 1.4568 1.3788 1.4033 1.4359 1.3904 1.0984 1.0939 1.0979 1.4996 1.3599 1.098 1.5127 1.1175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 11 11 11 13 13 14 12 12 15 14 14 17 14 14 19 15 15 21 16 16 21 17 17 19 26 26 30 25 25 27 26 26 28 27 27 29 28 28 30 25 25 29 27 27 31 28 28 38 3 3 35 12 12 12 34 34 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 12 12 12 12 12 12 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 21 21 21 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 34 34 34 35 35 35 38 38 38 39 39 39 39 39 39 6 7 7 3 11 11 4 38 38 5 8 8 6 9 9 5 10 10 12 13 14 39 14 39 39 15 16 16 17 18 18 19 20 20 21 22 22 21 23 23 19 24 24 30 32 32 27 33 33 28 34 34 29 35 35 30 36 36 29 37 37 31 39 39 38 40 40 35 39 39 34 38 41 38 41 41 120.4727 118.1922 121.3267 120.7622 116.0276 123.184 117.3373 118.1987 124.4412 122.0772 118.4708 119.4339 119.5825 120.0097 120.3996 119.7549 119.7738 120.4713 119.5371 100.0391 115.1515 109.2867 108.6584 100.1603 120.4131 122.4009 119.1069 118.4722 120.7578 119.9853 119.2567 120.8726 119.3341 119.7932 120.3166 119.5875 120.0959 120.2073 119.6825 120.1101 119.368 120.3266 120.3047 121.8382 118.9225 119.2392 122.0887 119.7321 118.1784 115.1796 123.6588 121.1584 120.7679 117.0393 122.1926 122.3891 117.9297 119.681 117.7301 120.9583 121.3114 119.12 123.5138 117.3647 123.3255 117.5156 119.1499 124.4664 112.983 122.4017 115.9699 107.1119 101.2962 112.3994 110.8715 108.4298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 2 2 7 7 1 1 11 11 1 3 2 2 38 38 2 2 4 4 3 3 8 8 4 4 9 9 2 2 2 11 11 13 13 39 39 11 11 11 13 13 13 14 14 14 12 12 16 16 12 12 15 15 14 14 18 18 14 14 20 20 15 15 22 22 16 16 23 23 30 30 32 32 26 26 32 32 25 25 33 33 26 26 34 34 26 26 28 28 27 27 35 35 27 27 29 29 28 28 36 36 27 27 27 31 31 31 28 28 40 40 3 3 3 35 35 35 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 34 34 34 34 34 34 35 35 35 35 38 38 38 38 38 38 2 2 2 2 6 6 6 6 3 3 3 3 11 11 4 4 4 4 38 38 38 38 5 5 5 5 6 6 6 6 12 12 12 14 14 14 14 14 14 39 39 39 39 39 39 39 39 39 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 26 26 26 26 30 30 30 30 27 27 27 27 28 28 28 28 34 34 34 34 29 29 29 29 35 35 35 35 30 30 30 30 39 39 39 39 39 39 38 38 38 38 39 39 39 39 39 39 3 11 3 11 5 10 5 10 4 38 4 38 12 12 5 8 5 8 35 39 35 39 6 9 6 9 1 10 1 10 13 14 39 15 16 15 16 15 16 34 38 41 34 38 41 34 38 41 17 18 17 18 19 20 19 20 21 22 21 22 21 23 21 23 19 24 19 24 17 24 17 24 27 33 27 33 29 37 29 37 28 34 28 34 29 35 29 35 31 39 31 39 30 36 30 36 38 40 38 40 25 37 25 37 12 38 41 12 38 41 3 39 3 39 12 34 41 12 34 41 1.0325 -177.1638 179.9922 1.7959 -0.0431 179.9052 -178.9697 0.9786 -1.125 177.2155 176.9383 -4.7211 172.4341 -5.714 0.2657 178.7095 -177.9609 0.4829 154.6848 -20.9597 -27.1027 157.2528 0.6962 179.6555 -177.7331 1.2262 -0.8084 179.2436 -179.7636 0.2884 -65.8422 177.9228 38.7387 -113.3679 64.9786 135.4207 -46.2329 20.9573 -160.6963 172.9096 -60.6882 52.8161 -82.5927 43.8095 157.3137 36.2287 162.6309 -83.8648 177.732 -2.4311 -0.6245 179.2124 -177.5876 2.2621 0.8242 -179.3261 -0.0238 -179.9624 -179.8618 0.1995 -0.3755 179.7348 179.7754 -0.1143 0.4845 -179.8299 -179.5772 0.1084 -0.2866 -179.9723 179.6026 -0.0831 0.1949 179.8596 -179.7078 -0.0431 0.3079 -179.8209 -179.7897 0.0815 -0.7882 179.8611 179.5421 0.1914 0.9189 -178.9001 -179.7127 0.4683 0.8398 -178.7019 -178.4736 1.9848 -0.4763 179.6877 179.3332 -0.5028 -0.1178 -179.0128 -179.934 1.171 -0.1624 179.9668 179.6708 -0.1999 119.4102 -4.2833 -125.8243 -60.139 176.1675 54.6265 -177.891 -2.641 0.9869 176.2369 51.8328 -179.671 -56.747 -123.9143 4.5819 127.5059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 394 A 370 A 668 394 1850.7273991006 41 1.00e+00 60 F Berny optimization. local minimum Step number 23 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00376 0.00394 0.00757 0.01171 0.01341 0.01573 0.01680 0.01727 0.01753 0.01780 0.01886 0.01893 0.01956 0.01977 0.02039 0.02060 0.02088 0.02104 0.02114 0.02117 0.02134 0.02142 0.02147 0.02150 0.02151 0.02157 0.02162 0.02173 0.02180 0.02187 0.02206 0.02233 0.02304 0.02695 0.04384 0.04913 0.05235 0.05820 0.06805 0.08959 0.13727 0.15419 0.15867 0.15940 0.15986 0.15996 0.15998 0.15999 0.16000 0.16002 0.16002 0.16005 0.16010 0.16054 0.16189 0.16637 0.17640 0.18667 0.21611 0.21981 0.22003 0.22010 0.22379 0.22574 0.22804 0.23595 0.23652 0.24207 0.24511 0.24715 0.25502 0.25714 0.27785 0.29786 0.31811 0.32864 0.33043 0.33635 0.33876 0.33909 0.33964 0.34013 0.34308 0.34321 0.34329 0.34331 0.34335 0.34364 0.34371 0.34382 0.34564 0.34680 0.35038 0.35323 0.36914 0.37325 0.38940 0.39056 0.41077 0.41471 0.41977 0.42493 0.42917 0.43296 0.44229 0.44633 0.45514 0.46085 0.46265 0.46337 0.46528 0.46685 0.46910 0.47591 0.49058 0.51224 0.52121 -5.17827842e-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 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 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 2.64518 2.62882 2.06662 2.67176 2.56212 2.66062 2.77764 2.62890 2.06724 2.64336 2.06725 2.06757 2.68950 2.09030 2.84333 2.94795 2.64531 2.64289 2.63562 2.06613 2.63710 2.06757 2.63916 2.06803 2.63730 2.06770 2.06769 2.59936 2.68402 2.07376 2.73906 2.07290 2.75162 2.60503 2.65323 2.71058 2.62649 2.07576 2.06711 2.07205 2.84034 2.57249 2.07434 2.86917 2.11778 2.10311 2.06148 2.11853 2.11272 2.02584 2.14457 2.04113 2.07289 2.16861 2.13338 2.07160 2.07790 2.08899 2.09300 2.10108 2.08695 2.09219 2.10404 2.06772 1.89711 1.87729 1.92051 1.91303 1.87849 1.97632 2.10483 2.10245 2.07435 2.10458 2.08136 2.09722 2.10667 2.08328 2.09323 2.09791 2.09070 2.09457 2.09613 2.09064 2.09641 2.08671 2.09819 2.09828 2.12685 2.07553 2.08080 2.13023 2.09054 2.06241 2.01021 2.15645 2.11653 2.10885 2.03844 2.13557 2.13507 2.05902 2.08910 2.05515 2.11054 2.11750 2.07426 2.16024 2.04655 2.15881 2.04483 2.07893 2.15897 1.98861 2.13503 2.00056 1.86332 1.78953 1.95395 1.94746 1.89922 0.01009 -3.12101 3.13966 0.00856 0.00014 3.14038 -3.12903 0.01121 -0.00965 3.09768 3.12073 -0.05513 2.93165 -0.19924 -0.00073 3.11419 -3.10599 0.00893 2.79544 -0.31045 -0.38310 2.79419 0.01074 3.13604 -3.10409 0.02121 -0.01034 3.13261 -3.13557 0.00738 -1.28399 2.92923 0.76904 -0.72383 2.47828 -2.78353 0.41858 1.40198 -1.67909 3.04533 -1.06356 0.93191 -1.17333 1.00097 2.99644 0.94390 3.11820 -1.16951 -3.08201 0.06684 0.00002 -3.13431 3.07776 -0.05975 -0.00436 3.14132 0.00336 -3.13853 3.13763 -0.00426 0.00533 -3.14064 -3.14037 -0.00316 -0.00242 3.14128 3.13947 -0.00002 -0.00189 3.13760 -3.13909 0.00040 -0.00359 3.13994 3.13897 -0.00068 0.00067 -3.14038 3.14129 0.00025 0.00074 -3.13991 3.14042 -0.00022 0.00496 3.11949 -3.13755 -0.02302 0.02939 3.09863 -3.11120 -0.04196 -0.00818 3.13463 -3.12117 0.02163 0.03683 -3.06676 -3.13227 0.04732 0.00522 -3.13692 -3.13760 0.00344 2.21096 0.08537 -2.04807 -1.00193 -3.12751 1.02224 -3.08887 0.01412 0.01402 3.11701 0.83273 3.03527 -1.08716 -2.27372 -0.07118 2.08958 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 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0.00000 0.00002 0.00002 -0.00002 -0.00000 0.00003 0.00004 0.00003 0.00001 -0.00001 -0.00003 -0.00004 0.00001 -0.00005 -0.00001 -0.00000 0.00001 0.00002 0.00003 0.00003 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00007 0.00005 0.00006 0.00004 -0.00005 -0.00009 -0.00006 -0.00010 0.00006 0.00007 0.00010 0.00010 0.00007 -0.00013 0.00002 -0.00018 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00000 0.00000 0.00001 -0.00007 -0.00005 -0.00005 -0.00003 0.00016 0.00014 0.00014 -0.00004 -0.00006 -0.00006 -0.00012 -0.00002 -0.00012 -0.00003 0.00007 0.00005 0.00005 -0.00002 -0.00004 -0.00004 2.64518 2.62882 2.06663 2.67176 2.56211 2.66063 2.77766 2.62890 2.06724 2.64336 2.06725 2.06757 2.68949 2.09030 2.84335 2.94794 2.64531 2.64289 2.63562 2.06614 2.63710 2.06756 2.63916 2.06803 2.63730 2.06770 2.06769 2.59935 2.68401 2.07376 2.73906 2.07290 2.75161 2.60503 2.65324 2.71059 2.62649 2.07576 2.06712 2.07204 2.84032 2.57250 2.07433 2.86919 2.11780 2.10311 2.06150 2.11852 2.11273 2.02582 2.14459 2.04112 2.07288 2.16863 2.13338 2.07160 2.07790 2.08898 2.09300 2.10108 2.08696 2.09218 2.10404 2.06776 1.89707 1.87731 1.92051 1.91306 1.87851 1.97630 2.10481 2.10247 2.07435 2.10459 2.08136 2.09721 2.10666 2.08330 2.09322 2.09790 2.09069 2.09459 2.09614 2.09064 2.09640 2.08671 2.09820 2.09827 2.12684 2.07554 2.08080 2.13023 2.09055 2.06240 2.01022 2.15643 2.11654 2.10883 2.03844 2.13558 2.13506 2.05902 2.08911 2.05516 2.11053 2.11749 2.07423 2.16022 2.04658 2.15881 2.04482 2.07894 2.15904 1.98857 2.13501 2.00052 1.86335 1.78954 1.95397 1.94746 1.89921 0.01015 -3.12093 3.13973 0.00865 0.00014 3.14040 -3.12905 0.01121 -0.00972 3.09752 3.12063 -0.05532 2.93193 -0.19894 -0.00070 3.11418 -3.10586 0.00902 2.79554 -0.31044 -0.38310 2.79410 0.01076 3.13603 -3.10403 0.02124 -0.01038 3.13255 -3.13558 0.00736 -1.28420 2.92899 0.76882 -0.72397 2.47810 -2.78364 0.41842 1.40185 -1.67927 3.04534 -1.06353 0.93194 -1.17336 1.00096 2.99644 0.94391 3.11822 -1.16949 -3.08203 0.06684 0.00005 -3.13427 3.07779 -0.05973 -0.00437 3.14129 0.00332 -3.13852 3.13758 -0.00427 0.00533 -3.14063 -3.14035 -0.00313 -0.00239 3.14131 3.13946 -0.00004 -0.00190 3.13759 -3.13911 0.00038 -0.00360 3.13994 3.13897 -0.00067 0.00074 -3.14032 3.14135 0.00029 0.00069 -3.14000 3.14036 -0.00033 0.00502 3.11956 -3.13746 -0.02292 0.02946 3.09849 -3.11118 -0.04214 -0.00818 3.13461 -3.12118 0.02160 0.03682 -3.06676 -3.13227 0.04733 0.00516 -3.13697 -3.13765 0.00341 2.21112 0.08551 -2.04792 -1.00197 -3.12758 1.02218 -3.08898 0.01409 0.01390 3.11698 0.83280 3.03532 -1.08711 -2.27374 -0.07121 2.08954 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000845 0.000173 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.680603e-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 1 1 1 2 2 3 3 4 4 5 5 6 11 12 12 12 14 14 15 15 16 16 17 17 19 19 21 25 25 25 26 26 27 27 28 28 29 29 30 31 34 35 35 38 39 2 6 7 3 11 4 38 5 8 6 9 10 12 13 14 39 15 16 17 18 19 20 21 22 21 23 24 26 30 32 27 33 28 34 29 35 30 36 37 34 39 38 40 39 41 1.3998 1.3911 1.0936 1.4138 1.3558 1.4079 1.4699 1.3912 1.0939 1.3988 1.0939 1.0941 1.4232 1.1061 1.5046 1.56 1.3998 1.3986 1.3947 1.0933 1.3955 1.0941 1.3966 1.0944 1.3956 1.0942 1.0942 1.3755 1.4203 1.0974 1.4495 1.0969 1.4561 1.3785 1.404 1.4344 1.3899 1.0984 1.0939 1.0965 1.503 1.3613 1.0977 1.5183 1.1207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 11 11 11 13 13 14 12 12 15 14 14 17 14 14 19 15 15 21 16 16 21 17 17 19 26 26 30 25 25 27 26 26 28 27 27 29 28 28 30 25 25 29 27 27 31 28 28 38 3 3 35 12 12 12 34 34 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 12 12 12 12 12 12 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 21 21 21 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 34 34 34 35 35 35 38 38 38 39 39 39 39 39 39 6 7 7 3 11 11 4 38 38 5 8 8 6 9 9 5 10 10 12 13 14 39 14 39 39 15 16 16 17 18 18 19 20 20 21 22 22 21 23 23 19 24 24 30 32 32 27 33 33 28 34 34 29 35 35 30 36 36 29 37 37 31 39 39 38 40 40 35 39 39 34 38 41 38 41 41 120.4993 118.1141 121.3829 121.0501 116.0723 122.8747 116.9481 118.7679 124.2522 122.2337 118.6939 119.0551 119.6901 119.92 120.3833 119.5736 119.8735 120.5529 118.4717 108.6963 107.5607 110.0369 109.6084 107.6298 113.235 120.5978 120.4618 118.8516 120.5836 119.2534 120.1618 120.7032 119.363 119.9334 120.2016 119.7881 120.0102 120.0994 119.7848 120.1154 119.5598 120.2173 120.2228 121.8597 118.9192 119.2211 122.053 119.7793 118.1676 115.1763 123.5553 121.2684 120.828 116.794 122.359 122.3302 117.973 119.6968 117.7512 120.925 121.3238 118.8462 123.7724 117.2586 123.6905 117.1604 119.114 123.7001 113.939 122.3281 114.6238 106.7603 102.5327 111.9533 111.5814 108.8172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 11 11 1 3 2 2 38 38 2 2 4 4 3 3 8 8 4 4 9 9 2 2 2 11 11 13 13 39 39 11 11 11 13 13 13 14 14 14 12 12 16 16 12 12 15 15 14 14 18 18 14 14 20 20 15 15 22 22 16 16 23 23 30 30 32 32 26 26 32 32 25 25 33 33 26 26 34 34 26 26 28 28 27 27 35 35 27 27 29 29 28 28 36 36 27 27 27 31 31 31 28 28 40 40 3 3 3 35 35 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 34 34 34 34 34 34 35 35 35 35 38 38 38 38 38 2 2 2 2 6 6 6 6 3 3 3 3 11 11 4 4 4 4 38 38 38 38 5 5 5 5 6 6 6 6 12 12 12 14 14 14 14 14 14 39 39 39 39 39 39 39 39 39 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 26 26 26 26 30 30 30 30 27 27 27 27 28 28 28 28 34 34 34 34 29 29 29 29 35 35 35 35 30 30 30 30 39 39 39 39 39 39 38 38 38 38 39 39 39 39 39 3 11 3 11 5 10 5 10 4 38 4 38 12 12 5 8 5 8 35 39 35 39 6 9 6 9 1 10 1 10 13 14 39 15 16 15 16 15 16 34 38 41 34 38 41 34 38 41 17 18 17 18 19 20 19 20 21 22 21 22 21 23 21 23 19 24 19 24 17 24 17 24 27 33 27 33 29 37 29 37 28 34 28 34 29 35 29 35 31 39 31 39 30 36 30 36 38 40 38 40 25 37 25 37 12 38 41 12 38 41 3 39 3 39 12 34 41 12 34 0.5782 -178.8208 179.8895 0.4905 0.008 179.9306 -179.2805 0.6422 -0.5528 177.484 178.8044 -3.1588 167.9714 -11.4155 -0.0421 178.4299 -177.96 0.5119 160.1672 -17.7876 -21.9502 160.0951 0.6151 179.6817 -177.8515 1.2151 -0.5926 179.4852 -179.6549 0.423 -73.5669 167.8327 44.0628 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.2454999999998 AuxInfo=1/0/N:21,17,19,30,25,5,6,15,16,29,26,4,1,35,34,14,28,27,3,38,39,2,12,11/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3/rA:41C3C3C3C3C3C3HHHHOCHC3C3C3C3HC3HC3HHHC3C3C3C3C3C3HHHC3C3HHC3CHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s2;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;;s25;s26;s27;s28;s25s29;;s25;s26;s27s31;s28;s29;s30;s3s35;s12s34s38;s35;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.399747 0.000000 2.446385 1.414337 0.000000 2.776561 2.409286 1.406261 0.000000 2.413719 2.795833 2.447939 1.391545 0.000000 1.391747 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2.109078 3.026908 2.769687 3.016215 3.886160 4.227742 2.747074 4.886690 4.273074 5.031220 4.814585 5.822709 6.038101 5.671828 4.521568 3.269095 3.728371 5.097298 5.947466 2.611661 6.602641 4.762175 2.180414 3.234017 5.685818 7.006265 2.158429 1.120681 4.149238 0.000000 C23H17O(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 0 292.2454999999998 AuxInfo=1/0/N:21,17,19,30,25,5,6,15,16,29,26,4,1,35,34,14,28,27,3,38,39,2,12,11/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3/rA:41C3C3C3C3C3C3HHHHOCHC3C3C3C3HC3HC3HHHC3C3C3C3C3C3HHHC3C3HHC3CHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s2;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;;s25;s26;s27;s28;s25s29;;s25;s26;s27s31;s28;s29;s30;s3s35;s12s34s38;s35;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2562027 0.2294855 0.1254866 0.0000 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 6 6 6 6 6 6 1 1 1 1 8 6 1 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 6 6 1 1 1 6 6 1 1 6 6 1 1 -0.000859377 0.000037575 0.000338767 0.003223205 0.003654458 -0.002204167 -0.000258319 0.001834569 0.000783679 -0.000305710 -0.000406352 0.000167823 0.000391040 -0.000202755 0.000054053 0.000054895 0.000428705 -0.000390692 0.000017380 -0.000051186 -0.000069569 0.000026179 -0.000027256 0.000018515 -0.000016419 -0.000018002 -0.000020049 0.000010526 0.000059710 0.000004182 -0.011331110 0.002403465 -0.022527064 0.013057494 -0.012749800 0.046629806 0.010819430 0.014017683 -0.000120762 -0.013368138 -0.006545742 -0.003382466 -0.003660325 0.000746386 -0.004634045 0.000817677 -0.001419359 -0.001422448 0.000755277 -0.000034649 0.000028329 -0.004675832 0.003645352 -0.003288542 -0.000209583 0.001309016 0.000666071 -0.001023042 0.000031743 0.001013616 0.000173657 -0.000470226 0.000775040 -0.000138369 0.000032922 0.000147520 0.000081459 0.000031071 -0.000091516 -0.000031307 -0.000056854 0.000133423 -0.000027398 0.000292353 -0.000429558 0.000693112 -0.000113834 0.000036685 -0.000716959 -0.000422823 0.000395448 -0.000100347 -0.000449562 0.000381851 0.000282458 0.000113126 0.000214319 -0.000326374 -0.000125239 0.000359334 0.003692971 -0.005226901 0.007880474 -0.000027448 -0.000019108 0.000000043 -0.000044723 -0.000042092 0.000033978 0.005366898 0.000761193 0.002536520 0.000871132 -0.000643017 -0.000706140 0.000026841 -0.000083489 0.000042548 0.000001247 -0.000040653 -0.000002123 -0.000656890 0.001443142 -0.000183368 -0.003212940 0.002597808 -0.021799843 -0.000176004 -0.000028419 -0.000087716 0.000803734 -0.004262960 -0.001281956 0.046629806 0.006035198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24 -960.945486744 0.0000 PT104912.900S 2022-03-18T17:55:32.000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -960.9454867 0. 0. 0. 5.969E-9 4.173E-6 C01 [X(C23H17O1)] 1.0704671 -2.7294565 1.0514472 0.000001752 -0.000004587 -0.000004169 0.000003799 -0.000008562 -0.000002429 -0.000001654 0.000003068 -0.000004968 -0.000003353 -0.000003359 0.000002248 0.000003922 -0.000005257 -0.000001644 0.000002026 -0.000002021 -0.000004252 -0.000003823 -0.000004406 -0.000005479 -0.000000880 -0.000001938 -0.000001127 0.000001319 -0.000003198 -0.000002101 0.000000519 -0.000005992 -0.000004960 0.000002897 -0.000000515 0.000009349 -0.000007348 0.000006147 -0.000007201 -0.000005684 -0.000002235 0.000001622 0.000006074 -0.000004241 -0.000005702 0.000003087 0.000000992 0.000000646 -0.000000210 -0.000000378 0.000003261 0.000003451 -0.000003376 -0.000003896 -0.000000748 -0.000003685 -0.000001533 -0.000004317 0.000000194 0.000000441 -0.000004253 0.000001172 -0.000002658 -0.000004766 -0.000000178 -0.000002628 -0.000000118 -0.000003108 -0.000000852 -0.000002192 0.000001174 -0.000001306 -0.000000443 0.000000014 0.000000488 0.000004194 0.000003516 0.000002280 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AuxInfo=1/0/N:21,17,19,30,25,5,6,15,16,29,26,4,1,35,34,14,28,27,3,38,39,2,12,11/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3/rA:41C3C3C3C3C3C3HHHHOCHC3C3C3C3HC3HC3HHHC3C3C3C3C3C3HHHC3C3HHC3CHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s2;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;;s25;s26;s27;s28;s25s29;;s25;s26;s27s31;s28;s29;s30;s3s35;s12s34s38;s35;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 18-Mar-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 117 C1[X(C23H17O)] 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 0 292.2454999999998 AuxInfo=1/0/N:21,17,19,30,25,5,6,15,16,29,26,4,1,35,34,14,28,27,3,38,39,2,12,11/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3/rA:41C3C3C3C3C3C3HHHHOCHC3C3C3C3HC3HC3HHHC3C3C3C3C3C3HHHC3C3HHC3CHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s2;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;;s25;s26;s27;s28;s25s29;;s25;s26;s27s31;s28;s29;s30;s3s35;s12s34s38;s35;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cInt_b.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 cInt_b wavefunction stability Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cInt_b.chk" Charge = -1 Multiplicity = 1 def2SVPP (5D, 7F) 394 A 370 A 370 668 394 82 82 1854.4632746800 41 41 41 1.00e+00 60 F 0.000000 1.399769 0.000000 2.449450 1.413834 0.000000 2.774459 2.405293 1.407941 0.000000 2.410938 2.791923 2.450920 1.391155 0.000000 1.391112 2.423035 2.835088 2.412401 1.398808 0.000000 1.093607 2.144304 3.424440 3.867672 3.413336 2.171554 0.000000 3.868043 3.398835 2.158238 1.093939 2.147133 3.398992 4.961312 0.000000 3.405950 3.885813 3.435076 2.156429 1.093944 2.168246 4.325923 2.468171 0.000000 2.156032 3.412799 3.929177 3.408288 2.170184 1.094110 2.505642 4.306180 2.508288 0.000000 2.337903 1.355814 2.432726 3.674431 4.145120 3.624616 2.523754 4.577611 5.238983 4.493177 0.000000 3.639086 2.388219 2.812924 4.211778 5.030057 4.800723 3.930996 4.882864 6.099959 5.757861 1.423222 0.000000 3.962629 2.772766 3.028955 4.331247 5.173506 5.024904 4.296683 4.935902 6.202880 5.977399 2.063584 1.106137 0.000000 4.691186 3.631681 4.255273 5.652510 6.388119 5.983687 4.690525 6.340840 7.474093 6.846704 2.362554 1.504626 2.145810 0.000000 4.891264 4.054211 4.859730 6.190790 6.774710 6.215395 4.709910 6.947355 7.853395 6.975036 2.801294 2.523416 3.404263 1.399839 0.000000 5.890844 4.815896 5.316247 6.712111 7.521414 7.167614 5.869128 7.317354 8.595341 8.033299 3.585800 2.520610 2.631557 1.398557 2.409338 0.000000 6.192024 5.433092 6.250030 7.583367 8.150316 7.533723 5.886963 8.326367 9.226406 8.233515 4.158595 3.806716 4.560726 2.427237 1.394712 2.784429 0.000000 4.269597 3.586036 4.466631 5.689475 6.151896 5.540993 4.081730 6.492156 7.202375 6.251416 2.527202 2.722483 3.744816 2.156572 1.093350 3.399154 2.161711 0.000000 7.011829 6.025344 6.612556 8.016043 8.783074 8.339811 6.853899 8.638278 9.867831 9.150888 4.725587 3.806168 4.017993 2.428247 2.786693 1.395493 2.412719 3.880033 0.000000 6.125142 4.995265 5.316461 6.663720 7.546225 7.314757 6.213610 7.182523 8.585323 8.215835 3.919140 2.720412 2.391131 2.157233 3.400828 1.094109 3.878538 4.301476 2.160607 0.000000 7.144442 6.286864 7.013902 8.400323 9.063781 8.503742 6.865072 9.088581 10.153269 9.243248 4.959222 4.312753 4.809466 2.809490 2.419786 2.418364 1.396585 3.411309 1.395597 3.409276 0.000000 6.628949 6.015938 6.891651 8.159285 8.628867 7.939050 6.237851 8.927672 9.679403 8.556578 4.820636 4.680385 5.519923 3.416012 2.158553 3.878769 1.094353 2.487733 3.406186 4.972877 2.162611 0.000000 7.954238 6.949941 7.470348 8.866191 9.673618 9.266771 7.804678 9.440852 10.749326 10.084313 5.676932 4.678115 4.704247 3.416246 3.880855 2.159075 3.406887 4.974188 1.094180 2.484974 2.162701 4.313421 0.000000 8.161876 7.351837 8.097741 9.480242 10.125285 9.528742 7.821652 10.167937 11.213785 10.233139 6.022185 5.406797 5.883672 3.903663 3.412158 3.411275 2.164670 4.315926 2.163840 4.314007 1.094173 2.494608 2.495361 0.000000 8.838772 7.477644 6.546328 7.278685 8.665027 9.368956 9.581652 6.890183 9.310416 10.460590 7.325201 6.113743 5.949868 6.609682 7.553152 6.450116 8.257760 7.939178 7.258201 5.950135 8.126980 9.104597 7.426427 8.890634 0.000000 7.914986 6.523415 5.764251 6.695107 8.052690 8.593257 8.570833 6.494615 8.814408 9.685613 6.210091 4.944183 4.894998 5.307204 6.208035 5.170875 6.884410 6.631729 5.961758 4.781987 6.777363 7.730900 6.210086 7.558866 1.375521 0.000000 6.481858 5.096673 4.317523 5.287956 6.629921 7.144977 7.171389 5.174116 7.425774 8.237153 4.881834 3.713225 3.724217 4.351927 5.282041 4.519507 6.182976 5.572001 5.542721 4.204369 6.299681 7.033002 6.002209 7.214372 2.471669 1.449451 0.000000 6.215129 4.923104 3.830197 4.478706 5.864392 6.615612 7.063618 4.133285 6.520156 7.701192 5.088337 4.179328 4.052519 5.193141 6.156438 5.533362 7.230675 6.275021 6.705899 5.133434 7.475161 8.063447 7.205736 8.450913 2.802996 2.452912 1.456092 0.000000 7.406468 6.180225 4.982990 5.370328 6.738451 7.651221 8.309035 4.791464 7.235408 8.711041 6.442317 5.546270 5.309570 6.541491 7.534929 6.757272 8.566223 7.673806 7.888151 6.246290 8.727585 9.407336 8.278094 9.667186 2.405715 2.794233 2.487340 1.404030 0.000000 8.645211 7.361787 6.245962 6.729979 8.106683 8.976919 9.496890 6.171593 8.621239 10.047841 7.459569 6.403219 6.159376 7.179614 8.173123 7.183350 9.049183 8.433632 8.162655 6.629256 9.047607 9.901031 8.410098 9.897048 1.420321 2.443734 2.894542 2.447511 1.389879 0.000000 6.282951 4.927629 4.715210 5.991550 7.147878 7.273123 6.687431 6.229916 8.109230 8.306132 4.200214 2.919273 3.310758 2.812891 3.525268 2.913789 4.184688 4.030500 3.681057 3.031619 4.254621 5.030336 4.267905 5.133124 4.089321 2.720165 2.135669 3.457484 4.621330 4.907501 0.000000 9.892764 8.520399 7.626794 8.375375 9.761810 10.454069 10.606493 7.978179 10.404624 11.546611 8.295174 7.032387 6.864174 7.383347 8.295921 7.084413 8.870907 8.750095 7.744910 6.575379 8.620166 9.703725 7.791124 9.290092 1.097387 2.134528 3.456841 3.900381 3.400439 2.177927 4.781839 0.000000 8.378688 6.980281 6.398875 7.451731 8.771804 9.184405 8.928429 7.357218 9.597582 10.265562 6.470531 5.136282 5.167296 5.181502 5.986114 4.869012 6.453792 6.526859 5.428725 4.571913 6.204376 7.277952 5.584422 6.878590 2.143383 1.096932 2.192087 3.451265 3.891085 3.433337 2.503258 2.451008 0.000000 5.663106 4.270496 3.825834 5.034059 6.258215 6.524047 6.214112 5.197173 7.178454 7.590467 3.800168 2.578101 2.867031 3.047865 3.906403 3.392826 4.835389 4.219551 4.428478 3.330616 5.059405 5.681679 5.052751 6.018915 3.742912 2.492005 1.378521 2.470677 3.747229 4.272902 1.096479 4.624066 2.735271 0.000000 4.927792 3.728516 2.496813 3.049277 4.432255 5.216441 5.850233 2.775906 5.105401 6.294548 4.177814 3.611789 3.530483 4.906270 5.808302 5.529998 7.048307 5.741211 6.819846 5.227183 7.492484 7.835186 7.463322 8.538338 4.236876 3.756708 2.461837 1.434377 2.486868 3.766982 3.916555 5.334217 4.644408 2.820193 0.000000 7.474743 6.371282 5.067025 5.167241 6.471137 7.523529 8.447288 4.423876 6.819023 8.537343 6.838733 6.114330 5.830821 7.257731 8.249986 7.566066 9.365332 8.298008 8.766585 7.037237 9.601226 10.192852 9.189993 10.576105 3.409573 3.892614 3.469160 2.150505 1.098443 2.156624 5.572622 4.318378 4.989494 4.618539 2.697905 0.000000 9.568827 8.324306 7.151551 7.503316 8.855644 9.809440 10.454359 6.842827 9.277571 10.861257 8.489978 7.461623 7.171279 8.260613 9.266366 8.229900 10.135592 9.521125 9.193842 7.630647 10.105538 10.987528 9.389259 10.936523 2.193342 3.431349 3.988382 3.440755 2.170045 1.093870 5.983822 2.518275 4.329881 5.366768 4.655276 2.502813 0.000000 3.777470 2.481874 1.469866 2.544084 3.818684 4.303455 4.625738 2.772269 4.698504 5.397266 2.861867 2.470792 2.648268 3.841793 4.632398 4.701899 5.943027 4.472231 5.997350 4.600298 6.530032 6.686985 6.771518 7.600985 5.102987 4.296933 2.851136 2.465128 3.745051 4.912130 3.506797 6.175385 4.958740 2.504133 1.361305 4.057102 5.880983 0.000000 4.180605 2.799856 2.505359 3.821257 4.925232 5.070484 4.753468 4.213372 5.906240 6.122452 2.445510 1.559987 2.168484 2.559182 3.309042 3.447495 4.537093 3.323491 4.638721 3.565446 5.091178 5.312553 5.465823 6.143219 5.013387 3.889369 2.542255 2.970301 4.374215 5.246185 2.229585 5.983093 4.235813 1.503044 2.523682 4.988484 6.314089 1.518300 0.000000 5.080295 4.085618 2.723787 2.751149 4.079211 5.084373 6.089969 2.166793 4.559791 6.106921 4.801032 4.454755 4.275820 5.842024 6.737540 6.491735 8.023615 6.592169 7.817709 6.136165 8.504301 8.792719 8.452862 9.564274 4.851359 4.616582 3.448558 2.167911 2.695547 4.082054 5.012668 5.932251 5.583093 3.916278 1.097693 2.440371 4.784662 2.124188 3.515005 0.000000 4.122613 2.888543 2.781413 3.999531 4.969937 5.019260 4.626384 4.451584 5.941278 6.016205 2.547132 2.109078 3.026908 2.769687 3.016215 3.886160 4.227742 2.747074 4.886690 4.273074 5.031220 4.814585 5.822709 6.038101 5.671828 4.521568 3.269095 3.728371 5.097298 5.947466 2.611661 6.602641 4.762175 2.180414 3.234017 5.685818 7.006265 2.158429 1.120681 4.149238 0.000000 C23H17O(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 0 292.2454999999998 AuxInfo=1/0/N:21,17,19,30,25,5,6,15,16,29,26,4,1,35,34,14,28,27,3,38,39,2,12,11/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3/rA:41C3C3C3C3C3C3HHHHOCHC3C3C3C3HC3HC3HHHC3C3C3C3C3C3HHHC3C3HHC3CHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s2;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;;s25;s26;s27;s28;s25s29;;s25;s26;s27s31;s28;s29;s30;s3s35;s12s34s38;s35;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2562027 0.2294855 0.1254866 1 -960.945486744 0.0000 PT5831.100S 2022-03-18T17:57:12.000 GINC-C203-47 UVIQOSKI 2022-03-18T00:00:00.000 0 cInt_b wavefunction stability -1 1 Version=ES64L-G16RevC.01 HF=-960.9454867 S2=0. S2-1=0. S2A=0. RMSD=2.038e-09 PG=C01 [X(C23H17O1)] 0 -4.037726469 -0.4458909094 -0.6208041898 0 -2.6463448408 -0.3126795296 -0.696062602 0 -1.7896639049 -1.2311574374 -0.0468915875 0 -2.4014703895 -2.2690091662 0.6817051197 0 -3.7837420495 -2.3988864545 0.769850681 0 -4.6092151516 -1.4837084586 0.1082560324 0 -4.6549658836 0.2928130384 -1.1397529063 0 -1.7656996685 -3.0109004352 1.1737362016 0 -4.2189327643 -3.2232916956 1.3422818657 0 -5.6980165262 -1.5774831489 0.1611232561 0 -2.1866820918 0.7445176298 -1.409697538 0 -0.8079296464 1.0829360249 -1.3093150598 0 -0.6289879696 1.5528276212 -0.3240634649 0 -0.5020710747 2.070323447 -2.4026663446 0 -1.0331557087 1.8990380265 -3.6864726627 0 0.3755807268 3.1344733929 -2.1718538737 0 -0.6930555034 2.7743184666 -4.7177035927 0 -1.7252955455 1.0733716753 -3.8725676995 0 0.7218697933 4.0089189574 -3.2027904691 0 0.7954103524 3.2763241041 -1.171505736 0 0.1872724628 3.8320748701 -4.4797484917 0 -1.1181619509 2.6299593814 -5.7157283974 0 1.4105977418 4.8359757866 -3.0056610086 0 0.4544927768 4.5187240275 -5.2886500234 0 4.7423498299 -0.9365100735 0.2699531269 0 3.8765261956 -0.3382699096 -0.6157758298 0 2.4430034534 -0.540842712 -0.5458896307 0 1.9928999112 -1.418171507 0.5255139824 0 2.9123675374 -2.0022605301 1.411357308 0 4.2816937802 -1.7865969474 1.3103664574 0 1.9324325006 0.6721095176 -2.2278962592 0 5.818855146 -0.749320512 0.1681930269 0 4.2694756244 0.3134900844 -1.4057503108 0 1.547820533 0.0411699016 -1.4178001747 0 0.577833348 -1.6206104626 0.6440198913 0 2.520856678 -2.6511060542 2.206527173 0 4.9838442974 -2.2536261221 2.0070871666 0 -0.3365425848 -1.076555963 -0.2051395572 0 0.0658559681 -0.2072619519 -1.3831203199 0 0.2270233455 -2.2220144179 1.4926508898 0 -0.2933308991 -0.6904860345 -2.3283209589 Gaussian 16 GINC-C203-47 UVIQOSKI cInt_b frequencies and NBO ES64L-G16RevC.01 18-Mar-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 117 C1[X(C23H17O)] 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 0 292.2454999999998 AuxInfo=1/0/N:21,17,19,30,25,5,6,15,16,29,26,4,1,35,34,14,28,27,3,38,39,2,12,11/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3/rA:41C3C3C3C3C3C3HHHHOCHC3C3C3C3HC3HC3HHHC3C3C3C3C3C3HHHC3C3HHC3CHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s2;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;;s25;s26;s27;s28;s25s29;;s25;s26;s27s31;s28;s29;s30;s3s35;s12s34s38;s35;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cInt_b.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 cInt_b frequencies and NBO Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cInt_b.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 1 1 1 2 2 3 3 4 4 5 5 6 11 12 12 12 14 14 15 15 16 16 17 17 19 19 21 25 25 25 26 26 27 27 28 28 29 29 30 31 34 35 35 38 39 2 6 7 3 11 4 38 5 8 6 9 10 12 13 14 39 15 16 17 18 19 20 21 22 21 23 24 26 30 32 27 33 28 34 29 35 30 36 37 34 39 38 40 39 41 1.3998 1.3911 1.0936 1.4138 1.3558 1.4079 1.4699 1.3912 1.0939 1.3988 1.0939 1.0941 1.4232 1.1061 1.5046 1.56 1.3998 1.3986 1.3947 1.0933 1.3955 1.0941 1.3966 1.0944 1.3956 1.0942 1.0942 1.3755 1.4203 1.0974 1.4495 1.0969 1.4561 1.3785 1.404 1.4344 1.3899 1.0984 1.0939 1.0965 1.503 1.3613 1.0977 1.5183 1.1207 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 11 11 11 13 13 14 12 12 15 14 14 17 14 14 19 15 15 21 16 16 21 17 17 19 26 26 30 25 25 27 26 26 28 27 27 29 28 28 30 25 25 29 27 27 31 28 28 38 3 3 35 12 12 12 34 34 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 12 12 12 12 12 12 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 21 21 21 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 34 34 34 35 35 35 38 38 38 39 39 39 39 39 39 6 7 7 3 11 11 4 38 38 5 8 8 6 9 9 5 10 10 12 13 14 39 14 39 39 15 16 16 17 18 18 19 20 20 21 22 22 21 23 23 19 24 24 30 32 32 27 33 33 28 34 34 29 35 35 30 36 36 29 37 37 31 39 39 38 40 40 35 39 39 34 38 41 38 41 41 120.4993 118.1141 121.3829 121.0501 116.0723 122.8747 116.9481 118.7679 124.2522 122.2337 118.6939 119.0551 119.6901 119.92 120.3833 119.5736 119.8735 120.5529 118.4717 108.6963 107.5607 110.0369 109.6084 107.6298 113.235 120.5978 120.4618 118.8516 120.5836 119.2534 120.1618 120.7032 119.363 119.9334 120.2016 119.7881 120.0102 120.0994 119.7848 120.1154 119.5598 120.2173 120.2228 121.8597 118.9192 119.2211 122.053 119.7793 118.1676 115.1763 123.5553 121.2684 120.828 116.794 122.359 122.3302 117.973 119.6968 117.7512 120.925 121.3238 118.8462 123.7724 117.2586 123.6905 117.1604 119.114 123.7001 113.939 122.3281 114.6238 106.7603 102.5327 111.9533 111.5814 108.8172 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 1 1 11 11 1 3 2 2 38 38 2 2 4 4 3 3 8 8 4 4 9 9 2 2 2 11 11 13 13 39 39 11 11 11 13 13 13 14 14 14 12 12 16 16 12 12 15 15 14 14 18 18 14 14 20 20 15 15 22 22 16 16 23 23 30 30 32 32 26 26 32 32 25 25 33 33 26 26 34 34 26 26 28 28 27 27 35 35 27 27 29 29 28 28 36 36 27 27 27 31 31 31 28 28 40 40 3 3 3 35 35 35 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 34 34 34 34 34 34 35 35 35 35 38 38 38 38 38 38 2 2 2 2 6 6 6 6 3 3 3 3 11 11 4 4 4 4 38 38 38 38 5 5 5 5 6 6 6 6 12 12 12 14 14 14 14 14 14 39 39 39 39 39 39 39 39 39 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 26 26 26 26 30 30 30 30 27 27 27 27 28 28 28 28 34 34 34 34 29 29 29 29 35 35 35 35 30 30 30 30 39 39 39 39 39 39 38 38 38 38 39 39 39 39 39 39 3 11 3 11 5 10 5 10 4 38 4 38 12 12 5 8 5 8 35 39 35 39 6 9 6 9 1 10 1 10 13 14 39 15 16 15 16 15 16 34 38 41 34 38 41 34 38 41 17 18 17 18 19 20 19 20 21 22 21 22 21 23 21 23 19 24 19 24 17 24 17 24 27 33 27 33 29 37 29 37 28 34 28 34 29 35 29 35 31 39 31 39 30 36 30 36 38 40 38 40 25 37 25 37 12 38 41 12 38 41 3 39 3 39 12 34 41 12 34 41 0.5782 -178.8208 179.8895 0.4905 0.008 179.9306 -179.2805 0.6422 -0.5528 177.484 178.8044 -3.1588 167.9714 -11.4155 -0.0421 178.4299 -177.96 0.5119 160.1672 -17.7876 -21.9502 160.0951 0.6151 179.6817 -177.8515 1.2151 -0.5926 179.4852 -179.6549 0.423 -73.5669 167.8327 44.0628 -41.4723 141.995 -159.4845 23.9828 80.3278 -96.2049 174.4843 -60.9377 53.3947 -67.2268 57.3512 171.6836 54.0816 178.6596 -67.0081 -176.5864 3.8297 0.0014 -179.5825 176.3426 -3.4232 -0.25 179.9842 0.1926 -179.8243 179.7727 -0.2442 0.3053 -179.9455 -179.9301 -0.1809 -0.1385 179.9819 179.8785 -0.0011 -0.1084 179.7712 -179.8568 0.0229 -0.2057 179.9054 179.8497 -0.0391 0.0384 -179.9303 179.9828 0.0141 0.0422 -179.9034 179.9328 -0.0129 0.2843 178.7338 -179.7686 -1.3192 1.6838 177.5382 -178.2587 -2.4043 -0.4686 179.6009 -178.8301 1.2395 2.1103 -175.7123 -179.466 2.7115 0.2993 -179.7322 -179.7714 0.1971 126.6784 4.8915 -117.3455 -57.4063 -179.1932 58.5698 -176.979 0.8088 0.8035 178.5912 47.7117 173.9082 -62.2898 -130.2746 -4.0782 119.7239 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00264 0.00358 0.00576 0.00890 0.01092 0.01236 0.01449 0.01477 0.01658 0.01715 0.01802 0.01833 0.01847 0.01868 0.01870 0.01919 0.02122 0.02129 0.02170 0.02207 0.02258 0.02403 0.02475 0.02487 0.02589 0.02687 0.02719 0.02760 0.02845 0.02913 0.02996 0.03113 0.03121 0.03240 0.04243 0.04747 0.05227 0.05509 0.06476 0.07479 0.10713 0.10737 0.10895 0.11305 0.11371 0.11461 0.11639 0.11802 0.12005 0.12210 0.12293 0.12304 0.12398 0.12668 0.12723 0.13029 0.15166 0.17319 0.17553 0.18372 0.18696 0.19044 0.19108 0.19270 0.19349 0.19436 0.19541 0.19661 0.19911 0.19980 0.20296 0.21755 0.23752 0.24291 0.27821 0.28725 0.29122 0.29334 0.30231 0.31273 0.31988 0.32430 0.33708 0.34623 0.35147 0.35267 0.35311 0.35385 0.35513 0.35845 0.35974 0.35992 0.36113 0.36168 0.36215 0.36258 0.36296 0.36343 0.36714 0.36764 0.37772 0.40208 0.42503 0.43138 0.43159 0.43540 0.44639 0.46841 0.47468 0.49038 0.49079 0.49149 0.49258 0.52360 0.52650 0.52694 0.55936 Angle between quadratic step and forces= 67.85 degrees. 1 2 0.00017669 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 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 2.64518 2.62882 2.06662 2.67176 2.56212 2.66062 2.77764 2.62890 2.06724 2.64336 2.06725 2.06757 2.68950 2.09030 2.84333 2.94795 2.64531 2.64289 2.63562 2.06613 2.63710 2.06757 2.63916 2.06803 2.63730 2.06770 2.06769 2.59936 2.68402 2.07376 2.73906 2.07290 2.75162 2.60503 2.65323 2.71058 2.62649 2.07576 2.06711 2.07205 2.84034 2.57249 2.07434 2.86917 2.11778 2.10311 2.06148 2.11853 2.11272 2.02584 2.14457 2.04113 2.07289 2.16861 2.13338 2.07160 2.07790 2.08899 2.09300 2.10108 2.08695 2.09219 2.10404 2.06772 1.89711 1.87729 1.92051 1.91303 1.87849 1.97632 2.10483 2.10245 2.07435 2.10458 2.08136 2.09722 2.10667 2.08328 2.09323 2.09791 2.09070 2.09457 2.09613 2.09064 2.09641 2.08671 2.09819 2.09828 2.12685 2.07553 2.08080 2.13023 2.09054 2.06241 2.01021 2.15645 2.11653 2.10885 2.03844 2.13557 2.13507 2.05902 2.08910 2.05515 2.11054 2.11750 2.07426 2.16024 2.04655 2.15881 2.04483 2.07893 2.15897 1.98861 2.13503 2.00056 1.86332 1.78953 1.95395 1.94746 1.89922 0.01009 -3.12101 3.13966 0.00856 0.00014 3.14038 -3.12903 0.01121 -0.00965 3.09768 3.12073 -0.05513 2.93165 -0.19924 -0.00073 3.11419 -3.10599 0.00893 2.79544 -0.31045 -0.38310 2.79419 0.01074 3.13604 -3.10409 0.02121 -0.01034 3.13261 -3.13557 0.00738 -1.28399 2.92923 0.76904 -0.72383 2.47828 -2.78353 0.41858 1.40198 -1.67909 3.04533 -1.06356 0.93191 -1.17333 1.00097 2.99644 0.94390 3.11820 -1.16951 -3.08201 0.06684 0.00002 -3.13431 3.07776 -0.05975 -0.00436 3.14132 0.00336 -3.13853 3.13763 -0.00426 0.00533 -3.14064 -3.14037 -0.00316 -0.00242 3.14128 3.13947 -0.00002 -0.00189 3.13760 -3.13909 0.00040 -0.00359 3.13994 3.13897 -0.00068 0.00067 -3.14038 3.14129 0.00025 0.00074 -3.13991 3.14042 -0.00022 0.00496 3.11949 -3.13755 -0.02302 0.02939 3.09863 -3.11120 -0.04196 -0.00818 3.13463 -3.12117 0.02163 0.03683 -3.06676 -3.13227 0.04732 0.00522 -3.13692 -3.13760 0.00344 2.21096 0.08537 -2.04807 -1.00193 -3.12751 1.02224 -3.08887 0.01412 0.01402 3.11701 0.83273 3.03527 -1.08716 -2.27372 -0.07118 2.08958 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -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 0.00001 -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 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -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 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00003 0.00001 -0.00000 0.00002 0.00002 -0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00003 0.00003 0.00001 0.00003 0.00000 -0.00004 -0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 -0.00000 -0.00001 0.00001 0.00007 -0.00004 -0.00003 -0.00005 0.00003 -0.00000 0.00002 0.00001 -0.00001 0.00007 0.00010 0.00008 0.00011 -0.00000 0.00001 -0.00001 0.00001 -0.00010 -0.00017 -0.00013 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-0.00000 0.00001 -0.00000 0.00000 -0.00002 0.00000 0.00001 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 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00003 0.00001 -0.00000 0.00002 0.00002 -0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00003 0.00003 0.00001 0.00003 0.00000 -0.00004 -0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 -0.00000 -0.00001 0.00001 0.00007 -0.00004 -0.00003 -0.00005 0.00003 -0.00000 0.00002 0.00001 -0.00001 0.00007 0.00010 0.00008 0.00011 -0.00000 0.00001 -0.00001 0.00001 -0.00010 -0.00017 -0.00013 -0.00021 0.00027 0.00030 0.00005 0.00002 0.00013 0.00010 0.00017 0.00004 0.00009 -0.00005 0.00002 0.00000 0.00005 0.00003 -0.00004 -0.00006 -0.00003 -0.00004 -0.00022 -0.00025 -0.00022 -0.00011 -0.00015 -0.00010 -0.00014 -0.00010 -0.00014 0.00002 0.00004 0.00003 -0.00001 0.00001 0.00000 -0.00000 0.00002 0.00002 -0.00003 -0.00001 0.00001 0.00003 0.00005 0.00003 0.00001 -0.00001 -0.00003 0.00001 -0.00005 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00003 0.00002 -0.00001 -0.00002 -0.00001 -0.00000 -0.00003 -0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00006 0.00006 0.00005 0.00005 -0.00004 -0.00008 -0.00007 -0.00011 0.00005 0.00005 0.00009 0.00009 0.00009 -0.00016 0.00004 -0.00021 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00005 -0.00005 -0.00004 -0.00004 0.00024 0.00021 0.00020 -0.00001 -0.00003 -0.00004 -0.00012 0.00002 -0.00013 0.00002 0.00004 0.00002 0.00004 -0.00009 -0.00012 -0.00010 2.64519 2.62881 2.06663 2.67176 2.56211 2.66064 2.77765 2.62889 2.06724 2.64337 2.06725 2.06757 2.68948 2.09030 2.84334 2.94795 2.64531 2.64289 2.63562 2.06614 2.63710 2.06756 2.63916 2.06803 2.63730 2.06770 2.06769 2.59935 2.68402 2.07376 2.73905 2.07290 2.75160 2.60503 2.65325 2.71058 2.62649 2.07576 2.06712 2.07205 2.84031 2.57250 2.07434 2.86919 2.11780 2.10311 2.06150 2.11852 2.11273 2.02581 2.14459 2.04112 2.07288 2.16862 2.13338 2.07161 2.07789 2.08898 2.09300 2.10108 2.08696 2.09218 2.10404 2.06775 1.89708 1.87732 1.92052 1.91306 1.87850 1.97628 2.10481 2.10247 2.07435 2.10459 2.08136 2.09721 2.10666 2.08329 2.09323 2.09790 2.09069 2.09459 2.09614 2.09064 2.09640 2.08671 2.09821 2.09827 2.12683 2.07555 2.08080 2.13023 2.09055 2.06240 2.01023 2.15643 2.11653 2.10883 2.03845 2.13557 2.13506 2.05902 2.08910 2.05516 2.11053 2.11749 2.07424 2.16022 2.04657 2.15881 2.04482 2.07895 2.15904 1.98857 2.13500 2.00051 1.86335 1.78953 1.95398 1.94747 1.89920 0.01017 -3.12091 3.13974 0.00867 0.00014 3.14040 -3.12904 0.01122 -0.00974 3.09751 3.12060 -0.05534 2.93192 -0.19894 -0.00068 3.11421 -3.10586 0.00904 2.79562 -0.31041 -0.38301 2.79414 0.01075 3.13604 -3.10405 0.02124 -0.01039 3.13255 -3.13560 0.00734 -1.28420 2.92898 0.76882 -0.72394 2.47813 -2.78363 0.41844 1.40188 -1.67923 3.04534 -1.06352 0.93195 -1.17334 1.00098 2.99645 0.94390 3.11822 -1.16950 -3.08204 0.06683 0.00004 -3.13428 3.07781 -0.05972 -0.00435 3.14131 0.00333 -3.13852 3.13758 -0.00427 0.00532 -3.14063 -3.14036 -0.00313 -0.00238 3.14130 3.13946 -0.00004 -0.00190 3.13760 -3.13912 0.00038 -0.00361 3.13996 3.13896 -0.00066 0.00073 -3.14032 3.14134 0.00030 0.00070 -3.13999 3.14035 -0.00033 0.00501 3.11954 -3.13747 -0.02294 0.02947 3.09846 -3.11116 -0.04217 -0.00818 3.13462 -3.12118 0.02162 0.03683 -3.06675 -3.13227 0.04733 0.00518 -3.13696 -3.13765 0.00340 2.21119 0.08559 -2.04786 -1.00194 -3.12754 1.02220 -3.08899 0.01414 0.01390 3.11702 0.83277 3.03529 -1.08712 -2.27382 -0.07130 2.08948 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000856 0.000177 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.825850e-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 1 1 1 2 2 3 3 4 4 5 5 6 11 12 12 12 14 14 15 15 16 16 17 17 19 19 21 25 25 25 26 26 27 27 28 28 29 29 30 31 34 35 35 38 39 2 6 7 3 11 4 38 5 8 6 9 10 12 13 14 39 15 16 17 18 19 20 21 22 21 23 24 26 30 32 27 33 28 34 29 35 30 36 37 34 39 38 40 39 41 1.3998 1.3911 1.0936 1.4138 1.3558 1.4079 1.4699 1.3912 1.0939 1.3988 1.0939 1.0941 1.4232 1.1061 1.5046 1.56 1.3998 1.3986 1.3947 1.0933 1.3955 1.0941 1.3966 1.0944 1.3956 1.0942 1.0942 1.3755 1.4203 1.0974 1.4495 1.0969 1.4561 1.3785 1.404 1.4344 1.3899 1.0984 1.0939 1.0965 1.503 1.3613 1.0977 1.5183 1.1207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 11 11 11 13 13 14 12 12 15 14 14 17 14 14 19 15 15 21 16 16 21 17 17 19 26 26 30 25 25 27 26 26 28 27 27 29 28 28 30 25 25 29 27 27 31 28 28 38 3 3 35 12 12 12 34 34 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 12 12 12 12 12 12 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 21 21 21 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 34 34 34 35 35 35 38 38 38 39 39 39 39 39 39 6 7 7 3 11 11 4 38 38 5 8 8 6 9 9 5 10 10 12 13 14 39 14 39 39 15 16 16 17 18 18 19 20 20 21 22 22 21 23 23 19 24 24 30 32 32 27 33 33 28 34 34 29 35 35 30 36 36 29 37 37 31 39 39 38 40 40 35 39 39 34 38 41 38 41 41 120.4993 118.1141 121.3829 121.0501 116.0723 122.8747 116.9481 118.7679 124.2522 122.2337 118.6939 119.0551 119.6901 119.92 120.3833 119.5736 119.8735 120.5529 118.4717 108.6963 107.5607 110.0369 109.6084 107.6298 113.235 120.5978 120.4618 118.8516 120.5836 119.2534 120.1618 120.7032 119.363 119.9334 120.2016 119.7881 120.0102 120.0994 119.7848 120.1154 119.5598 120.2173 120.2228 121.8597 118.9192 119.2211 122.053 119.7793 118.1676 115.1763 123.5553 121.2684 120.828 116.794 122.359 122.3302 117.973 119.6968 117.7512 120.925 121.3238 118.8462 123.7724 117.2586 123.6905 117.1604 119.114 123.7001 113.939 122.3281 114.6238 106.7603 102.5327 111.9533 111.5814 108.8172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 11 11 1 3 2 2 38 38 2 2 4 4 3 3 8 8 4 4 9 9 2 2 2 11 11 13 13 39 39 11 11 11 13 13 13 14 14 14 12 12 16 16 12 12 15 15 14 14 18 18 14 14 20 20 15 15 22 22 16 16 23 23 30 30 32 32 26 26 32 32 25 25 33 33 26 26 34 34 26 26 28 28 27 27 35 35 27 27 29 29 28 28 36 36 27 27 27 31 31 31 28 28 40 40 3 3 3 35 35 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 34 34 34 34 34 34 35 35 35 35 38 38 38 38 38 2 2 2 2 6 6 6 6 3 3 3 3 11 11 4 4 4 4 38 38 38 38 5 5 5 5 6 6 6 6 12 12 12 14 14 14 14 14 14 39 39 39 39 39 39 39 39 39 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 26 26 26 26 30 30 30 30 27 27 27 27 28 28 28 28 34 34 34 34 29 29 29 29 35 35 35 35 30 30 30 30 39 39 39 39 39 39 38 38 38 38 39 39 39 39 39 3 11 3 11 5 10 5 10 4 38 4 38 12 12 5 8 5 8 35 39 35 39 6 9 6 9 1 10 1 10 13 14 39 15 16 15 16 15 16 34 38 41 34 38 41 34 38 41 17 18 17 18 19 20 19 20 21 22 21 22 21 23 21 23 19 24 19 24 17 24 17 24 27 33 27 33 29 37 29 37 28 34 28 34 29 35 29 35 31 39 31 39 30 36 30 36 38 40 38 40 25 37 25 37 12 38 41 12 38 41 3 39 3 39 12 34 41 12 34 0.5782 -178.8208 179.8895 0.4905 0.008 179.9306 -179.2805 0.6422 -0.5528 177.484 178.8044 -3.1588 167.9714 -11.4155 -0.0421 178.4299 -177.96 0.5119 160.1672 -17.7876 -21.9502 160.0951 0.6151 179.6817 -177.8515 1.2151 -0.5926 179.4852 -179.6549 0.423 -73.5669 167.8327 44.0628 -41.4723 141.995 -159.4845 23.9828 80.3278 -96.2049 174.4843 -60.9377 53.3947 -67.2268 57.3512 171.6836 54.0816 178.6596 -67.0081 -176.5864 3.8297 0.0014 -179.5825 176.3426 -3.4232 -0.25 179.9842 0.1926 -179.8243 179.7727 -0.2442 0.3053 -179.9455 -179.9301 -0.1809 -0.1385 179.9819 179.8785 -0.0011 -0.1084 179.7712 -179.8568 0.0229 -0.2057 179.9054 179.8497 -0.0391 0.0384 -179.9303 179.9828 0.0141 0.0422 -179.9034 179.9328 -0.0129 0.2843 178.7338 -179.7686 -1.3192 1.6838 177.5382 -178.2587 -2.4043 -0.4686 179.6009 -178.8301 1.2395 2.1103 -175.7123 -179.466 2.7115 0.2993 -179.7322 -179.7714 0.1971 126.6784 4.8915 -117.3455 -57.4063 -179.1932 58.5698 -176.979 0.8088 0.8035 178.5912 47.7117 173.9082 -62.2898 -130.2746 -4.0782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 394 A 370 A 370 668 394 82 82 1854.4632746800 41 41 41 1.00e+00 60 F 0.000000 1.399769 0.000000 2.449450 1.413834 0.000000 2.774459 2.405293 1.407941 0.000000 2.410938 2.791923 2.450920 1.391155 0.000000 1.391112 2.423035 2.835088 2.412401 1.398808 0.000000 1.093607 2.144304 3.424440 3.867672 3.413336 2.171554 0.000000 3.868043 3.398835 2.158238 1.093939 2.147133 3.398992 4.961312 0.000000 3.405950 3.885813 3.435076 2.156429 1.093944 2.168246 4.325923 2.468171 0.000000 2.156032 3.412799 3.929177 3.408288 2.170184 1.094110 2.505642 4.306180 2.508288 0.000000 2.337903 1.355814 2.432726 3.674431 4.145120 3.624616 2.523754 4.577611 5.238983 4.493177 0.000000 3.639086 2.388219 2.812924 4.211778 5.030057 4.800723 3.930996 4.882864 6.099959 5.757861 1.423222 0.000000 3.962629 2.772766 3.028955 4.331247 5.173506 5.024904 4.296683 4.935902 6.202880 5.977399 2.063584 1.106137 0.000000 4.691186 3.631681 4.255273 5.652510 6.388119 5.983687 4.690525 6.340840 7.474093 6.846704 2.362554 1.504626 2.145810 0.000000 4.891264 4.054211 4.859730 6.190790 6.774710 6.215395 4.709910 6.947355 7.853395 6.975036 2.801294 2.523416 3.404263 1.399839 0.000000 5.890844 4.815896 5.316247 6.712111 7.521414 7.167614 5.869128 7.317354 8.595341 8.033299 3.585800 2.520610 2.631557 1.398557 2.409338 0.000000 6.192024 5.433092 6.250030 7.583367 8.150316 7.533723 5.886963 8.326367 9.226406 8.233515 4.158595 3.806716 4.560726 2.427237 1.394712 2.784429 0.000000 4.269597 3.586036 4.466631 5.689475 6.151896 5.540993 4.081730 6.492156 7.202375 6.251416 2.527202 2.722483 3.744816 2.156572 1.093350 3.399154 2.161711 0.000000 7.011829 6.025344 6.612556 8.016043 8.783074 8.339811 6.853899 8.638278 9.867831 9.150888 4.725587 3.806168 4.017993 2.428247 2.786693 1.395493 2.412719 3.880033 0.000000 6.125142 4.995265 5.316461 6.663720 7.546225 7.314757 6.213610 7.182523 8.585323 8.215835 3.919140 2.720412 2.391131 2.157233 3.400828 1.094109 3.878538 4.301476 2.160607 0.000000 7.144442 6.286864 7.013902 8.400323 9.063781 8.503742 6.865072 9.088581 10.153269 9.243248 4.959222 4.312753 4.809466 2.809490 2.419786 2.418364 1.396585 3.411309 1.395597 3.409276 0.000000 6.628949 6.015938 6.891651 8.159285 8.628867 7.939050 6.237851 8.927672 9.679403 8.556578 4.820636 4.680385 5.519923 3.416012 2.158553 3.878769 1.094353 2.487733 3.406186 4.972877 2.162611 0.000000 7.954238 6.949941 7.470348 8.866191 9.673618 9.266771 7.804678 9.440852 10.749326 10.084313 5.676932 4.678115 4.704247 3.416246 3.880855 2.159075 3.406887 4.974188 1.094180 2.484974 2.162701 4.313421 0.000000 8.161876 7.351837 8.097741 9.480242 10.125285 9.528742 7.821652 10.167937 11.213785 10.233139 6.022185 5.406797 5.883672 3.903663 3.412158 3.411275 2.164670 4.315926 2.163840 4.314007 1.094173 2.494608 2.495361 0.000000 8.838772 7.477644 6.546328 7.278685 8.665027 9.368956 9.581652 6.890183 9.310416 10.460590 7.325201 6.113743 5.949868 6.609682 7.553152 6.450116 8.257760 7.939178 7.258201 5.950135 8.126980 9.104597 7.426427 8.890634 0.000000 7.914986 6.523415 5.764251 6.695107 8.052690 8.593257 8.570833 6.494615 8.814408 9.685613 6.210091 4.944183 4.894998 5.307204 6.208035 5.170875 6.884410 6.631729 5.961758 4.781987 6.777363 7.730900 6.210086 7.558866 1.375521 0.000000 6.481858 5.096673 4.317523 5.287956 6.629921 7.144977 7.171389 5.174116 7.425774 8.237153 4.881834 3.713225 3.724217 4.351927 5.282041 4.519507 6.182976 5.572001 5.542721 4.204369 6.299681 7.033002 6.002209 7.214372 2.471669 1.449451 0.000000 6.215129 4.923104 3.830197 4.478706 5.864392 6.615612 7.063618 4.133285 6.520156 7.701192 5.088337 4.179328 4.052519 5.193141 6.156438 5.533362 7.230675 6.275021 6.705899 5.133434 7.475161 8.063447 7.205736 8.450913 2.802996 2.452912 1.456092 0.000000 7.406468 6.180225 4.982990 5.370328 6.738451 7.651221 8.309035 4.791464 7.235408 8.711041 6.442317 5.546270 5.309570 6.541491 7.534929 6.757272 8.566223 7.673806 7.888151 6.246290 8.727585 9.407336 8.278094 9.667186 2.405715 2.794233 2.487340 1.404030 0.000000 8.645211 7.361787 6.245962 6.729979 8.106683 8.976919 9.496890 6.171593 8.621239 10.047841 7.459569 6.403219 6.159376 7.179614 8.173123 7.183350 9.049183 8.433632 8.162655 6.629256 9.047607 9.901031 8.410098 9.897048 1.420321 2.443734 2.894542 2.447511 1.389879 0.000000 6.282951 4.927629 4.715210 5.991550 7.147878 7.273123 6.687431 6.229916 8.109230 8.306132 4.200214 2.919273 3.310758 2.812891 3.525268 2.913789 4.184688 4.030500 3.681057 3.031619 4.254621 5.030336 4.267905 5.133124 4.089321 2.720165 2.135669 3.457484 4.621330 4.907501 0.000000 9.892764 8.520399 7.626794 8.375375 9.761810 10.454069 10.606493 7.978179 10.404624 11.546611 8.295174 7.032387 6.864174 7.383347 8.295921 7.084413 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5.671828 4.521568 3.269095 3.728371 5.097298 5.947466 2.611661 6.602641 4.762175 2.180414 3.234017 5.685818 7.006265 2.158429 1.120681 4.149238 0.000000 C23H17O(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 0 292.2454999999998 AuxInfo=1/0/N:21,17,19,30,25,5,6,15,16,29,26,4,1,35,34,14,28,27,3,38,39,2,12,11/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3/rA:41C3C3C3C3C3C3HHHHOCHC3C3C3C3HC3HC3HHHC3C3C3C3C3C3HHHC3C3HHC3CHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s2;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;;s25;s26;s27;s28;s25s29;;s25;s26;s27s31;s28;s29;s30;s3s35;s12s34s38;s35;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2562027 0.2294855 0.1254866 1 -960.945486744 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111 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 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 4.72D-14 1.00D-09 XBig12= 4.72D+02 7.30D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 4.72D-14 1.00D-09 XBig12= 3.65D+01 7.26D-01. 123 vectors produced by pass 2 Test12= 4.72D-14 1.00D-09 XBig12= 8.04D-01 9.51D-02. 123 vectors produced by pass 3 Test12= 4.72D-14 1.00D-09 XBig12= 9.68D-03 7.66D-03. 123 vectors produced by pass 4 Test12= 4.72D-14 1.00D-09 XBig12= 6.14D-05 4.07D-04. 123 vectors produced by pass 5 Test12= 4.72D-14 1.00D-09 XBig12= 3.30D-07 3.24D-05. 120 vectors produced by pass 6 Test12= 4.72D-14 1.00D-09 XBig12= 1.87D-09 2.19D-06. 43 vectors produced by pass 7 Test12= 4.72D-14 1.00D-09 XBig12= 9.40D-12 4.95D-07. 6 vectors produced by pass 8 Test12= 4.72D-14 1.00D-09 XBig12= 9.33D-14 6.53D-08. 2 vectors produced by pass 9 Test12= 4.72D-14 1.00D-09 XBig12= 2.17D-15 1.33D-08. 2 vectors produced by pass 10 Test12= 4.72D-14 1.00D-09 XBig12= 7.68D-17 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 911 with 126 vectors. Isotropic polarizability for W= 0.000000 375.92 Bohr**3. 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94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.1464 46.6174 58.2476 65.3806 67.1880 123.2652 166.6890 181.9197 212.5287 248.5895 255.0145 274.1277 314.3568 332.8056 359.4236 395.0859 423.5440 436.7021 466.3288 494.7435 495.5839 545.2931 552.3980 569.2009 585.3074 592.8894 608.4112 623.3476 633.9123 640.8509 675.4152 679.6080 700.3785 725.3485 726.9761 763.9854 775.3157 777.1748 779.6671 791.3129 837.1425 845.5663 876.2482 880.9945 891.1214 901.3970 929.7245 935.2333 954.9760 968.9638 975.0920 990.2927 995.8283 1009.2610 1013.5867 1021.1127 1035.0551 1042.5567 1047.1530 1062.2825 1069.7890 1087.8100 1106.7214 1116.9337 1133.2726 1138.3561 1162.5993 1170.2268 1171.8490 1192.7902 1210.1049 1229.2035 1242.2730 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0.000002022 -0.000002029 -0.000004247 -0.000003824 -0.000004406 -0.000005479 -0.000000881 -0.000001938 -0.000001127 0.000001318 -0.000003200 -0.000002099 0.000000517 -0.000005993 -0.000004960 0.000002905 -0.000000499 0.000009336 -0.000007346 0.000006147 -0.000007199 -0.000005682 -0.000002233 0.000001624 0.000006070 -0.000004247 -0.000005696 0.000003083 0.000000989 0.000000638 -0.000000202 -0.000000368 0.000003262 0.000003452 -0.000003373 -0.000003901 -0.000000748 -0.000003685 -0.000001531 -0.000004316 0.000000196 0.000000440 -0.000004254 0.000001171 -0.000002658 -0.000004765 -0.000000175 -0.000002631 -0.000000118 -0.000003108 -0.000000850 -0.000002194 0.000001172 -0.000001306 -0.000000444 0.000000012 0.000000490 0.000004187 0.000003539 0.000002250 -0.000004384 0.000004787 0.000005889 0.000005184 -0.000006986 0.000003645 -0.000004277 0.000008486 -0.000001988 0.000004844 -0.000000421 0.000005893 -0.000002235 0.000009276 0.000000682 0.000002590 0.000000675 0.000001106 -0.000000226 0.000005782 0.000004701 -0.000000349 0.000004059 0.000002219 -0.000010311 0.000014150 0.000001544 0.000005387 -0.000001863 -0.000000197 0.000000235 0.000002918 0.000002472 0.000000461 0.000007429 0.000005628 -0.000003806 -0.000004419 0.000005610 0.000009499 -0.000004114 0.000001675 0.000003497 0.000003103 0.000000781 0.000000633 -0.000002130 -0.000003060 292.2454999999998 AuxInfo=1/0/N:21,17,19,30,25,5,6,15,16,29,26,4,1,35,34,14,28,27,3,38,39,2,12,11/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3/rA:41C3C3C3C3C3C3HHHHOCHC3C3C3C3HC3HC3HHHC3C3C3C3C3C3HHHC3C3HHC3CHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s2;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;;s25;s26;s27;s28;s25s29;;s25;s26;s27s31;s28;s29;s30;s3s35;s12s34s38;s35;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 18-Mar-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 117 C1[X(C23H17O)] 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 0 292.2454999999998 AuxInfo=1/0/N:21,17,19,30,25,5,6,15,16,29,26,4,1,35,34,14,28,27,3,38,39,2,12,11/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3/rA:41C3C3C3C3C3C3HHHHOCHC3C3C3C3HC3HC3HHHC3C3C3C3C3C3HHHC3C3HHC3CHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s2;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;;s25;s26;s27;s28;s25s29;;s25;s26;s27s31;s28;s29;s30;s3s35;s12s34s38;s35;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cInt_b.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 cInt_b wfn Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cInt_b.chk" Charge = -1 Multiplicity = 1 def2SVPP (5D, 7F) 394 A 370 A 370 668 394 82 82 1854.4632746800 41 41 41 1.00e+00 60 F 0.000000 1.399769 0.000000 2.449450 1.413834 0.000000 2.774459 2.405293 1.407941 0.000000 2.410938 2.791923 2.450920 1.391155 0.000000 1.391112 2.423035 2.835088 2.412401 1.398808 0.000000 1.093607 2.144304 3.424440 3.867672 3.413336 2.171554 0.000000 3.868043 3.398835 2.158238 1.093939 2.147133 3.398992 4.961312 0.000000 3.405950 3.885813 3.435076 2.156429 1.093944 2.168246 4.325923 2.468171 0.000000 2.156032 3.412799 3.929177 3.408288 2.170184 1.094110 2.505642 4.306180 2.508288 0.000000 2.337903 1.355814 2.432726 3.674431 4.145120 3.624616 2.523754 4.577611 5.238983 4.493177 0.000000 3.639086 2.388219 2.812924 4.211778 5.030057 4.800723 3.930996 4.882864 6.099959 5.757861 1.423222 0.000000 3.962629 2.772766 3.028955 4.331247 5.173506 5.024904 4.296683 4.935902 6.202880 5.977399 2.063584 1.106137 0.000000 4.691186 3.631681 4.255273 5.652510 6.388119 5.983687 4.690525 6.340840 7.474093 6.846704 2.362554 1.504626 2.145810 0.000000 4.891264 4.054211 4.859730 6.190790 6.774710 6.215395 4.709910 6.947355 7.853395 6.975036 2.801294 2.523416 3.404263 1.399839 0.000000 5.890844 4.815896 5.316247 6.712111 7.521414 7.167614 5.869128 7.317354 8.595341 8.033299 3.585800 2.520610 2.631557 1.398557 2.409338 0.000000 6.192024 5.433092 6.250030 7.583367 8.150316 7.533723 5.886963 8.326367 9.226406 8.233515 4.158595 3.806716 4.560726 2.427237 1.394712 2.784429 0.000000 4.269597 3.586036 4.466631 5.689475 6.151896 5.540993 4.081730 6.492156 7.202375 6.251416 2.527202 2.722483 3.744816 2.156572 1.093350 3.399154 2.161711 0.000000 7.011829 6.025344 6.612556 8.016043 8.783074 8.339811 6.853899 8.638278 9.867831 9.150888 4.725587 3.806168 4.017993 2.428247 2.786693 1.395493 2.412719 3.880033 0.000000 6.125142 4.995265 5.316461 6.663720 7.546225 7.314757 6.213610 7.182523 8.585323 8.215835 3.919140 2.720412 2.391131 2.157233 3.400828 1.094109 3.878538 4.301476 2.160607 0.000000 7.144442 6.286864 7.013902 8.400323 9.063781 8.503742 6.865072 9.088581 10.153269 9.243248 4.959222 4.312753 4.809466 2.809490 2.419786 2.418364 1.396585 3.411309 1.395597 3.409276 0.000000 6.628949 6.015938 6.891651 8.159285 8.628867 7.939050 6.237851 8.927672 9.679403 8.556578 4.820636 4.680385 5.519923 3.416012 2.158553 3.878769 1.094353 2.487733 3.406186 4.972877 2.162611 0.000000 7.954238 6.949941 7.470348 8.866191 9.673618 9.266771 7.804678 9.440852 10.749326 10.084313 5.676932 4.678115 4.704247 3.416246 3.880855 2.159075 3.406887 4.974188 1.094180 2.484974 2.162701 4.313421 0.000000 8.161876 7.351837 8.097741 9.480242 10.125285 9.528742 7.821652 10.167937 11.213785 10.233139 6.022185 5.406797 5.883672 3.903663 3.412158 3.411275 2.164670 4.315926 2.163840 4.314007 1.094173 2.494608 2.495361 0.000000 8.838772 7.477644 6.546328 7.278685 8.665027 9.368956 9.581652 6.890183 9.310416 10.460590 7.325201 6.113743 5.949868 6.609682 7.553152 6.450116 8.257760 7.939178 7.258201 5.950135 8.126980 9.104597 7.426427 8.890634 0.000000 7.914986 6.523415 5.764251 6.695107 8.052690 8.593257 8.570833 6.494615 8.814408 9.685613 6.210091 4.944183 4.894998 5.307204 6.208035 5.170875 6.884410 6.631729 5.961758 4.781987 6.777363 7.730900 6.210086 7.558866 1.375521 0.000000 6.481858 5.096673 4.317523 5.287956 6.629921 7.144977 7.171389 5.174116 7.425774 8.237153 4.881834 3.713225 3.724217 4.351927 5.282041 4.519507 6.182976 5.572001 5.542721 4.204369 6.299681 7.033002 6.002209 7.214372 2.471669 1.449451 0.000000 6.215129 4.923104 3.830197 4.478706 5.864392 6.615612 7.063618 4.133285 6.520156 7.701192 5.088337 4.179328 4.052519 5.193141 6.156438 5.533362 7.230675 6.275021 6.705899 5.133434 7.475161 8.063447 7.205736 8.450913 2.802996 2.452912 1.456092 0.000000 7.406468 6.180225 4.982990 5.370328 6.738451 7.651221 8.309035 4.791464 7.235408 8.711041 6.442317 5.546270 5.309570 6.541491 7.534929 6.757272 8.566223 7.673806 7.888151 6.246290 8.727585 9.407336 8.278094 9.667186 2.405715 2.794233 2.487340 1.404030 0.000000 8.645211 7.361787 6.245962 6.729979 8.106683 8.976919 9.496890 6.171593 8.621239 10.047841 7.459569 6.403219 6.159376 7.179614 8.173123 7.183350 9.049183 8.433632 8.162655 6.629256 9.047607 9.901031 8.410098 9.897048 1.420321 2.443734 2.894542 2.447511 1.389879 0.000000 6.282951 4.927629 4.715210 5.991550 7.147878 7.273123 6.687431 6.229916 8.109230 8.306132 4.200214 2.919273 3.310758 2.812891 3.525268 2.913789 4.184688 4.030500 3.681057 3.031619 4.254621 5.030336 4.267905 5.133124 4.089321 2.720165 2.135669 3.457484 4.621330 4.907501 0.000000 9.892764 8.520399 7.626794 8.375375 9.761810 10.454069 10.606493 7.978179 10.404624 11.546611 8.295174 7.032387 6.864174 7.383347 8.295921 7.084413 8.870907 8.750095 7.744910 6.575379 8.620166 9.703725 7.791124 9.290092 1.097387 2.134528 3.456841 3.900381 3.400439 2.177927 4.781839 0.000000 8.378688 6.980281 6.398875 7.451731 8.771804 9.184405 8.928429 7.357218 9.597582 10.265562 6.470531 5.136282 5.167296 5.181502 5.986114 4.869012 6.453792 6.526859 5.428725 4.571913 6.204376 7.277952 5.584422 6.878590 2.143383 1.096932 2.192087 3.451265 3.891085 3.433337 2.503258 2.451008 0.000000 5.663106 4.270496 3.825834 5.034059 6.258215 6.524047 6.214112 5.197173 7.178454 7.590467 3.800168 2.578101 2.867031 3.047865 3.906403 3.392826 4.835389 4.219551 4.428478 3.330616 5.059405 5.681679 5.052751 6.018915 3.742912 2.492005 1.378521 2.470677 3.747229 4.272902 1.096479 4.624066 2.735271 0.000000 4.927792 3.728516 2.496813 3.049277 4.432255 5.216441 5.850233 2.775906 5.105401 6.294548 4.177814 3.611789 3.530483 4.906270 5.808302 5.529998 7.048307 5.741211 6.819846 5.227183 7.492484 7.835186 7.463322 8.538338 4.236876 3.756708 2.461837 1.434377 2.486868 3.766982 3.916555 5.334217 4.644408 2.820193 0.000000 7.474743 6.371282 5.067025 5.167241 6.471137 7.523529 8.447288 4.423876 6.819023 8.537343 6.838733 6.114330 5.830821 7.257731 8.249986 7.566066 9.365332 8.298008 8.766585 7.037237 9.601226 10.192852 9.189993 10.576105 3.409573 3.892614 3.469160 2.150505 1.098443 2.156624 5.572622 4.318378 4.989494 4.618539 2.697905 0.000000 9.568827 8.324306 7.151551 7.503316 8.855644 9.809440 10.454359 6.842827 9.277571 10.861257 8.489978 7.461623 7.171279 8.260613 9.266366 8.229900 10.135592 9.521125 9.193842 7.630647 10.105538 10.987528 9.389259 10.936523 2.193342 3.431349 3.988382 3.440755 2.170045 1.093870 5.983822 2.518275 4.329881 5.366768 4.655276 2.502813 0.000000 3.777470 2.481874 1.469866 2.544084 3.818684 4.303455 4.625738 2.772269 4.698504 5.397266 2.861867 2.470792 2.648268 3.841793 4.632398 4.701899 5.943027 4.472231 5.997350 4.600298 6.530032 6.686985 6.771518 7.600985 5.102987 4.296933 2.851136 2.465128 3.745051 4.912130 3.506797 6.175385 4.958740 2.504133 1.361305 4.057102 5.880983 0.000000 4.180605 2.799856 2.505359 3.821257 4.925232 5.070484 4.753468 4.213372 5.906240 6.122452 2.445510 1.559987 2.168484 2.559182 3.309042 3.447495 4.537093 3.323491 4.638721 3.565446 5.091178 5.312553 5.465823 6.143219 5.013387 3.889369 2.542255 2.970301 4.374215 5.246185 2.229585 5.983093 4.235813 1.503044 2.523682 4.988484 6.314089 1.518300 0.000000 5.080295 4.085618 2.723787 2.751149 4.079211 5.084373 6.089969 2.166793 4.559791 6.106921 4.801032 4.454755 4.275820 5.842024 6.737540 6.491735 8.023615 6.592169 7.817709 6.136165 8.504301 8.792719 8.452862 9.564274 4.851359 4.616582 3.448558 2.167911 2.695547 4.082054 5.012668 5.932251 5.583093 3.916278 1.097693 2.440371 4.784662 2.124188 3.515005 0.000000 4.122613 2.888543 2.781413 3.999531 4.969937 5.019260 4.626384 4.451584 5.941278 6.016205 2.547132 2.109078 3.026908 2.769687 3.016215 3.886160 4.227742 2.747074 4.886690 4.273074 5.031220 4.814585 5.822709 6.038101 5.671828 4.521568 3.269095 3.728371 5.097298 5.947466 2.611661 6.602641 4.762175 2.180414 3.234017 5.685818 7.006265 2.158429 1.120681 4.149238 0.000000 C23H17O(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 0 292.2454999999998 AuxInfo=1/0/N:21,17,19,30,25,5,6,15,16,29,26,4,1,35,34,14,28,27,3,38,39,2,12,11/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3/rA:41C3C3C3C3C3C3HHHHOCHC3C3C3C3HC3HC3HHHC3C3C3C3C3C3HHHC3C3HHC3CHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s2;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;;s25;s26;s27;s28;s25s29;;s25;s26;s27s31;s28;s29;s30;s3s35;s12s34s38;s35;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2562027 0.2294855 0.1254866 1 -960.945486744 0.0000 PT300S 2022-03-18T18:02:39.000 GINC-C203-47 UVIQOSKI 2022-03-18T00:00:00.000 0 cInt_bwfn -1 1 Version=ES64L-G16RevC.01 HF=-960.9454867 S2=0. S2-1=0. S2A=0. RMSD=1.673e-09 PG=C01 [X(C23H17O1)] 0 -4.037726469 -0.4458909094 -0.6208041898 0 -2.6463448408 -0.3126795296 -0.696062602 0 -1.7896639049 -1.2311574374 -0.0468915875 0 -2.4014703895 -2.2690091662 0.6817051197 0 -3.7837420495 -2.3988864545 0.769850681 0 -4.6092151516 -1.4837084586 0.1082560324 0 -4.6549658836 0.2928130384 -1.1397529063 0 -1.7656996685 -3.0109004352 1.1737362016 0 -4.2189327643 -3.2232916956 1.3422818657 0 -5.6980165262 -1.5774831489 0.1611232561 0 -2.1866820918 0.7445176298 -1.409697538 0 -0.8079296464 1.0829360249 -1.3093150598 0 -0.6289879696 1.5528276212 -0.3240634649 0 -0.5020710747 2.070323447 -2.4026663446 0 -1.0331557087 1.8990380265 -3.6864726627 0 0.3755807268 3.1344733929 -2.1718538737 0 -0.6930555034 2.7743184666 -4.7177035927 0 -1.7252955455 1.0733716753 -3.8725676995 0 0.7218697933 4.0089189574 -3.2027904691 0 0.7954103524 3.2763241041 -1.171505736 0 0.1872724628 3.8320748701 -4.4797484917 0 -1.1181619509 2.6299593814 -5.7157283974 0 1.4105977418 4.8359757866 -3.0056610086 0 0.4544927768 4.5187240275 -5.2886500234 0 4.7423498299 -0.9365100735 0.2699531269 0 3.8765261956 -0.3382699096 -0.6157758298 0 2.4430034534 -0.540842712 -0.5458896307 0 1.9928999112 -1.418171507 0.5255139824 0 2.9123675374 -2.0022605301 1.411357308 0 4.2816937802 -1.7865969474 1.3103664574 0 1.9324325006 0.6721095176 -2.2278962592 0 5.818855146 -0.749320512 0.1681930269 0 4.2694756244 0.3134900844 -1.4057503108 0 1.547820533 0.0411699016 -1.4178001747 0 0.577833348 -1.6206104626 0.6440198913 0 2.520856678 -2.6511060542 2.206527173 0 4.9838442974 -2.2536261221 2.0070871666 0 -0.3365425848 -1.076555963 -0.2051395572 0 0.0658559681 -0.2072619519 -1.3831203199 0 0.2270233455 -2.2220144179 1.4926508898 0 -0.2933308991 -0.6904860345 -2.3283209589 Gaussian 16 18-Mar-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 117 C1[X(C23H17O)] 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 0 292.2454999999998 AuxInfo=1/0/N:21,17,19,30,25,5,6,15,16,29,26,4,1,35,34,14,28,27,3,38,39,2,12,11/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3/rA:41C3C3C3C3C3C3HHHHOCHC3C3C3C3HC3HC3HHHC3C3C3C3C3C3HHHC3C3HHC3CHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s2;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;;s25;s26;s27;s28;s25s29;;s25;s26;s27s31;s28;s29;s30;s3s35;s12s34s38;s35;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cInt_b.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 cInt_b wfx Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cInt_b.chk" Charge = -1 Multiplicity = 1 def2SVPP (5D, 7F) 394 A 370 A 370 668 394 82 82 1854.4632746800 41 41 41 1.00e+00 60 F 0.000000 1.399769 0.000000 2.449450 1.413834 0.000000 2.774459 2.405293 1.407941 0.000000 2.410938 2.791923 2.450920 1.391155 0.000000 1.391112 2.423035 2.835088 2.412401 1.398808 0.000000 1.093607 2.144304 3.424440 3.867672 3.413336 2.171554 0.000000 3.868043 3.398835 2.158238 1.093939 2.147133 3.398992 4.961312 0.000000 3.405950 3.885813 3.435076 2.156429 1.093944 2.168246 4.325923 2.468171 0.000000 2.156032 3.412799 3.929177 3.408288 2.170184 1.094110 2.505642 4.306180 2.508288 0.000000 2.337903 1.355814 2.432726 3.674431 4.145120 3.624616 2.523754 4.577611 5.238983 4.493177 0.000000 3.639086 2.388219 2.812924 4.211778 5.030057 4.800723 3.930996 4.882864 6.099959 5.757861 1.423222 0.000000 3.962629 2.772766 3.028955 4.331247 5.173506 5.024904 4.296683 4.935902 6.202880 5.977399 2.063584 1.106137 0.000000 4.691186 3.631681 4.255273 5.652510 6.388119 5.983687 4.690525 6.340840 7.474093 6.846704 2.362554 1.504626 2.145810 0.000000 4.891264 4.054211 4.859730 6.190790 6.774710 6.215395 4.709910 6.947355 7.853395 6.975036 2.801294 2.523416 3.404263 1.399839 0.000000 5.890844 4.815896 5.316247 6.712111 7.521414 7.167614 5.869128 7.317354 8.595341 8.033299 3.585800 2.520610 2.631557 1.398557 2.409338 0.000000 6.192024 5.433092 6.250030 7.583367 8.150316 7.533723 5.886963 8.326367 9.226406 8.233515 4.158595 3.806716 4.560726 2.427237 1.394712 2.784429 0.000000 4.269597 3.586036 4.466631 5.689475 6.151896 5.540993 4.081730 6.492156 7.202375 6.251416 2.527202 2.722483 3.744816 2.156572 1.093350 3.399154 2.161711 0.000000 7.011829 6.025344 6.612556 8.016043 8.783074 8.339811 6.853899 8.638278 9.867831 9.150888 4.725587 3.806168 4.017993 2.428247 2.786693 1.395493 2.412719 3.880033 0.000000 6.125142 4.995265 5.316461 6.663720 7.546225 7.314757 6.213610 7.182523 8.585323 8.215835 3.919140 2.720412 2.391131 2.157233 3.400828 1.094109 3.878538 4.301476 2.160607 0.000000 7.144442 6.286864 7.013902 8.400323 9.063781 8.503742 6.865072 9.088581 10.153269 9.243248 4.959222 4.312753 4.809466 2.809490 2.419786 2.418364 1.396585 3.411309 1.395597 3.409276 0.000000 6.628949 6.015938 6.891651 8.159285 8.628867 7.939050 6.237851 8.927672 9.679403 8.556578 4.820636 4.680385 5.519923 3.416012 2.158553 3.878769 1.094353 2.487733 3.406186 4.972877 2.162611 0.000000 7.954238 6.949941 7.470348 8.866191 9.673618 9.266771 7.804678 9.440852 10.749326 10.084313 5.676932 4.678115 4.704247 3.416246 3.880855 2.159075 3.406887 4.974188 1.094180 2.484974 2.162701 4.313421 0.000000 8.161876 7.351837 8.097741 9.480242 10.125285 9.528742 7.821652 10.167937 11.213785 10.233139 6.022185 5.406797 5.883672 3.903663 3.412158 3.411275 2.164670 4.315926 2.163840 4.314007 1.094173 2.494608 2.495361 0.000000 8.838772 7.477644 6.546328 7.278685 8.665027 9.368956 9.581652 6.890183 9.310416 10.460590 7.325201 6.113743 5.949868 6.609682 7.553152 6.450116 8.257760 7.939178 7.258201 5.950135 8.126980 9.104597 7.426427 8.890634 0.000000 7.914986 6.523415 5.764251 6.695107 8.052690 8.593257 8.570833 6.494615 8.814408 9.685613 6.210091 4.944183 4.894998 5.307204 6.208035 5.170875 6.884410 6.631729 5.961758 4.781987 6.777363 7.730900 6.210086 7.558866 1.375521 0.000000 6.481858 5.096673 4.317523 5.287956 6.629921 7.144977 7.171389 5.174116 7.425774 8.237153 4.881834 3.713225 3.724217 4.351927 5.282041 4.519507 6.182976 5.572001 5.542721 4.204369 6.299681 7.033002 6.002209 7.214372 2.471669 1.449451 0.000000 6.215129 4.923104 3.830197 4.478706 5.864392 6.615612 7.063618 4.133285 6.520156 7.701192 5.088337 4.179328 4.052519 5.193141 6.156438 5.533362 7.230675 6.275021 6.705899 5.133434 7.475161 8.063447 7.205736 8.450913 2.802996 2.452912 1.456092 0.000000 7.406468 6.180225 4.982990 5.370328 6.738451 7.651221 8.309035 4.791464 7.235408 8.711041 6.442317 5.546270 5.309570 6.541491 7.534929 6.757272 8.566223 7.673806 7.888151 6.246290 8.727585 9.407336 8.278094 9.667186 2.405715 2.794233 2.487340 1.404030 0.000000 8.645211 7.361787 6.245962 6.729979 8.106683 8.976919 9.496890 6.171593 8.621239 10.047841 7.459569 6.403219 6.159376 7.179614 8.173123 7.183350 9.049183 8.433632 8.162655 6.629256 9.047607 9.901031 8.410098 9.897048 1.420321 2.443734 2.894542 2.447511 1.389879 0.000000 6.282951 4.927629 4.715210 5.991550 7.147878 7.273123 6.687431 6.229916 8.109230 8.306132 4.200214 2.919273 3.310758 2.812891 3.525268 2.913789 4.184688 4.030500 3.681057 3.031619 4.254621 5.030336 4.267905 5.133124 4.089321 2.720165 2.135669 3.457484 4.621330 4.907501 0.000000 9.892764 8.520399 7.626794 8.375375 9.761810 10.454069 10.606493 7.978179 10.404624 11.546611 8.295174 7.032387 6.864174 7.383347 8.295921 7.084413 8.870907 8.750095 7.744910 6.575379 8.620166 9.703725 7.791124 9.290092 1.097387 2.134528 3.456841 3.900381 3.400439 2.177927 4.781839 0.000000 8.378688 6.980281 6.398875 7.451731 8.771804 9.184405 8.928429 7.357218 9.597582 10.265562 6.470531 5.136282 5.167296 5.181502 5.986114 4.869012 6.453792 6.526859 5.428725 4.571913 6.204376 7.277952 5.584422 6.878590 2.143383 1.096932 2.192087 3.451265 3.891085 3.433337 2.503258 2.451008 0.000000 5.663106 4.270496 3.825834 5.034059 6.258215 6.524047 6.214112 5.197173 7.178454 7.590467 3.800168 2.578101 2.867031 3.047865 3.906403 3.392826 4.835389 4.219551 4.428478 3.330616 5.059405 5.681679 5.052751 6.018915 3.742912 2.492005 1.378521 2.470677 3.747229 4.272902 1.096479 4.624066 2.735271 0.000000 4.927792 3.728516 2.496813 3.049277 4.432255 5.216441 5.850233 2.775906 5.105401 6.294548 4.177814 3.611789 3.530483 4.906270 5.808302 5.529998 7.048307 5.741211 6.819846 5.227183 7.492484 7.835186 7.463322 8.538338 4.236876 3.756708 2.461837 1.434377 2.486868 3.766982 3.916555 5.334217 4.644408 2.820193 0.000000 7.474743 6.371282 5.067025 5.167241 6.471137 7.523529 8.447288 4.423876 6.819023 8.537343 6.838733 6.114330 5.830821 7.257731 8.249986 7.566066 9.365332 8.298008 8.766585 7.037237 9.601226 10.192852 9.189993 10.576105 3.409573 3.892614 3.469160 2.150505 1.098443 2.156624 5.572622 4.318378 4.989494 4.618539 2.697905 0.000000 9.568827 8.324306 7.151551 7.503316 8.855644 9.809440 10.454359 6.842827 9.277571 10.861257 8.489978 7.461623 7.171279 8.260613 9.266366 8.229900 10.135592 9.521125 9.193842 7.630647 10.105538 10.987528 9.389259 10.936523 2.193342 3.431349 3.988382 3.440755 2.170045 1.093870 5.983822 2.518275 4.329881 5.366768 4.655276 2.502813 0.000000 3.777470 2.481874 1.469866 2.544084 3.818684 4.303455 4.625738 2.772269 4.698504 5.397266 2.861867 2.470792 2.648268 3.841793 4.632398 4.701899 5.943027 4.472231 5.997350 4.600298 6.530032 6.686985 6.771518 7.600985 5.102987 4.296933 2.851136 2.465128 3.745051 4.912130 3.506797 6.175385 4.958740 2.504133 1.361305 4.057102 5.880983 0.000000 4.180605 2.799856 2.505359 3.821257 4.925232 5.070484 4.753468 4.213372 5.906240 6.122452 2.445510 1.559987 2.168484 2.559182 3.309042 3.447495 4.537093 3.323491 4.638721 3.565446 5.091178 5.312553 5.465823 6.143219 5.013387 3.889369 2.542255 2.970301 4.374215 5.246185 2.229585 5.983093 4.235813 1.503044 2.523682 4.988484 6.314089 1.518300 0.000000 5.080295 4.085618 2.723787 2.751149 4.079211 5.084373 6.089969 2.166793 4.559791 6.106921 4.801032 4.454755 4.275820 5.842024 6.737540 6.491735 8.023615 6.592169 7.817709 6.136165 8.504301 8.792719 8.452862 9.564274 4.851359 4.616582 3.448558 2.167911 2.695547 4.082054 5.012668 5.932251 5.583093 3.916278 1.097693 2.440371 4.784662 2.124188 3.515005 0.000000 4.122613 2.888543 2.781413 3.999531 4.969937 5.019260 4.626384 4.451584 5.941278 6.016205 2.547132 2.109078 3.026908 2.769687 3.016215 3.886160 4.227742 2.747074 4.886690 4.273074 5.031220 4.814585 5.822709 6.038101 5.671828 4.521568 3.269095 3.728371 5.097298 5.947466 2.611661 6.602641 4.762175 2.180414 3.234017 5.685818 7.006265 2.158429 1.120681 4.149238 0.000000 C23H17O(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 0 292.2454999999998 AuxInfo=1/0/N:21,17,19,30,25,5,6,15,16,29,26,4,1,35,34,14,28,27,3,38,39,2,12,11/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3/rA:41C3C3C3C3C3C3HHHHOCHC3C3C3C3HC3HC3HHHC3C3C3C3C3C3HHHC3C3HHC3CHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s2;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;;s25;s26;s27;s28;s25s29;;s25;s26;s27s31;s28;s29;s30;s3s35;s12s34s38;s35;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2562027 0.2294855 0.1254866 1 -960.945486744 0.0000 PT316.800S 2022-03-18T18:02:47.000 GINC-C203-47 UVIQOSKI 2022-03-18T00:00:00.000 0 cInt_bwfx -1 1 Version=ES64L-G16RevC.01 HF=-960.9454867 S2=0. S2-1=0. S2A=0. RMSD=1.831e-09 PG=C01 [X(C23H17O1)] 0 -4.037726469 -0.4458909094 -0.6208041898 0 -2.6463448408 -0.3126795296 -0.696062602 0 -1.7896639049 -1.2311574374 -0.0468915875 0 -2.4014703895 -2.2690091662 0.6817051197 0 -3.7837420495 -2.3988864545 0.769850681 0 -4.6092151516 -1.4837084586 0.1082560324 0 -4.6549658836 0.2928130384 -1.1397529063 0 -1.7656996685 -3.0109004352 1.1737362016 0 -4.2189327643 -3.2232916956 1.3422818657 0 -5.6980165262 -1.5774831489 0.1611232561 0 -2.1866820918 0.7445176298 -1.409697538 0 -0.8079296464 1.0829360249 -1.3093150598 0 -0.6289879696 1.5528276212 -0.3240634649 0 -0.5020710747 2.070323447 -2.4026663446 0 -1.0331557087 1.8990380265 -3.6864726627 0 0.3755807268 3.1344733929 -2.1718538737 0 -0.6930555034 2.7743184666 -4.7177035927 0 -1.7252955455 1.0733716753 -3.8725676995 0 0.7218697933 4.0089189574 -3.2027904691 0 0.7954103524 3.2763241041 -1.171505736 0 0.1872724628 3.8320748701 -4.4797484917 0 -1.1181619509 2.6299593814 -5.7157283974 0 1.4105977418 4.8359757866 -3.0056610086 0 0.4544927768 4.5187240275 -5.2886500234 0 4.7423498299 -0.9365100735 0.2699531269 0 3.8765261956 -0.3382699096 -0.6157758298 0 2.4430034534 -0.540842712 -0.5458896307 0 1.9928999112 -1.418171507 0.5255139824 0 2.9123675374 -2.0022605301 1.411357308 0 4.2816937802 -1.7865969474 1.3103664574 0 1.9324325006 0.6721095176 -2.2278962592 0 5.818855146 -0.749320512 0.1681930269 0 4.2694756244 0.3134900844 -1.4057503108 0 1.547820533 0.0411699016 -1.4178001747 0 0.577833348 -1.6206104626 0.6440198913 0 2.520856678 -2.6511060542 2.206527173 0 4.9838442974 -2.2536261221 2.0070871666 0 -0.3365425848 -1.076555963 -0.2051395572 0 0.0658559681 -0.2072619519 -1.3831203199 0 0.2270233455 -2.2220144179 1.4926508898 0 -0.2933308991 -0.6904860345 -2.3283209589