Gaussian 16 GINC-C6625 UVIQOSKI Int5 optimization ES64L-G16RevC.01 19-Nov-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 35 35 69 69 310 (5D, 7F) def2SVPP 99 99 C1[X(C19H15O)] C1[X(C19H15O)] UwB97XD def2SVPP FOpt #UwB97XD/Def2SVPP Opt SCRF=(PCM,solvent=TetraHydroFuran) Integral=UltraFineGrid POP=None guess=(mix,always) 244.20269999999994 -1 1 AuxInfo=1/0/N:1;2;3;4;5;6;11;12;13;14;15;16;23;24;26;27;28;29;30;22;7;8;9;10;17;18;19;20;21;25;31;32;33;34;35/rA:35nC0C0C0C0C0C0H0H0H0H0C0C0C0C0C0C0H0H0H0H0H0O0C0C0H0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6183,-1.4016,-.5628;2.348,-2.5912,-.439;3.5476,-2.6307,.2661;4.0221,-1.4617,.8623;3.2938,-.2778,.7402;2.0768,-.1944,.0348;1.9333,-3.4891,-.9062;4.1002,-3.5708,.3594;4.9544,-1.4687,1.4349;3.6727,.6198,1.2381;1.3682,1.1185,-.1156;-.0559,1.2496,-.0426;-.6397,2.5025,-.3716;.1191,3.6546,-.326;1.5139,3.5628,-.1646;2.1185,2.3109,-.1658;-.1828,-.8987,-.7024;-1.7329,2.5652,-.4073;-.3673,4.6346,-.3836;2.1259,4.4681,-.1096;3.2124,2.2574,-.1633;.4604,-1.446,-1.2513;-.8415,.2665,.6644;-2.2048,-.0911,.4304;-.426,.0118,1.65;-3.1025,-.4154,1.4858;-4.3167,-1.0496,1.2407;-4.7118,-1.3701,-.0625;-3.8845,-.9746,-1.1233;-2.6855,-.3188,-.8902;-2.8007,-.2,2.5171;-4.9662,-1.3094,2.0849;-5.6508,-1.8986,-.2518;-4.1777,-1.2,-2.1552;-2.0364,-.0695,-1.7379; g16.exe /opt/cesga/easybuild-cesga/software/Core/g16/c1-avx2/l1.exe "/mnt/lustre/scratch/slurm/7344536/uviqoski.9W13Sjoufv/Gau-13487.inp" -scrdir="/mnt/lustre/scratch/slurm/7344536/uviqoski.9W13Sjoufv/" Mem=100Gb NProcShared=24 Chk=Int5.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 Int5 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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 14 14 15 15 16 17 23 23 24 24 26 26 27 27 28 28 29 29 30 2 6 22 3 7 4 8 5 9 6 10 11 12 16 13 23 14 18 15 19 16 20 21 22 24 25 26 30 27 31 28 32 29 33 30 34 35 1.401 1.4229 1.3479 1.3921 1.0938 1.3954 1.0944 1.3953 1.0941 1.4091 1.0942 1.4995 1.432 1.4097 1.4209 1.4435 1.3803 1.0955 1.4071 1.0955 1.3903 1.0941 1.0952 1.0073 1.4287 1.0995 1.423 1.4238 1.3916 1.0959 1.3989 1.0964 1.4021 1.0941 1.3864 1.0961 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 12 11 11 13 12 12 14 13 13 15 14 14 16 11 11 15 1 12 12 24 23 23 26 24 24 27 26 26 28 27 27 29 28 28 30 24 24 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 22 23 23 23 24 24 24 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 6 22 22 3 7 7 4 8 8 5 9 9 6 10 10 5 11 11 12 16 16 13 23 23 14 18 18 15 19 19 16 20 20 15 21 21 17 24 25 25 26 30 30 27 31 31 28 32 32 29 33 33 30 34 34 29 35 35 121.0264 117.684 121.2838 121.1763 117.5088 121.3105 119.0544 120.1768 120.7642 119.7335 120.526 119.7364 123.0104 118.3921 118.5764 115.9982 123.2587 120.6743 123.0226 119.5142 116.983 118.5248 120.2586 119.3632 120.1625 117.9059 120.1228 119.6241 120.0553 120.2927 119.3213 120.417 120.1219 122.0163 119.3547 118.5781 104.6137 127.5589 113.0296 116.7055 122.5174 120.9397 116.0088 121.5758 118.6466 119.7118 120.9909 119.2836 119.7227 118.2662 120.9418 120.7819 121.0949 119.763 119.1341 121.5747 118.7451 119.3148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 22 22 2 2 22 22 2 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 1 1 5 5 6 6 16 16 6 6 12 12 11 11 23 23 11 11 13 13 12 12 18 18 13 13 19 19 14 14 20 20 12 12 25 25 23 23 30 30 23 23 26 26 24 24 31 31 26 26 32 32 27 27 33 33 28 28 34 34 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 2 2 2 2 6 6 6 6 22 22 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 12 12 12 12 16 16 16 16 13 13 13 13 23 23 23 23 14 14 14 14 15 15 15 15 16 16 16 16 24 24 24 24 26 26 26 26 30 30 30 30 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 3 7 3 7 5 11 5 11 17 17 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 11 12 16 12 16 13 23 13 23 15 21 15 21 14 18 14 18 24 25 24 25 15 19 15 19 16 20 16 20 11 21 11 21 26 30 26 30 27 31 27 31 29 35 29 35 28 32 28 32 29 33 29 33 30 34 30 34 24 35 24 35 -0.3181 178.9261 -179.4499 -0.2057 0.2483 177.2426 179.3488 -3.657 137.186 -41.9435 0.2784 179.5017 -178.937 0.2864 -0.1836 179.075 -179.4023 -0.1436 0.1322 178.4372 -179.1323 -0.8273 -0.1599 -177.2376 -178.4619 4.4604 42.0964 -146.0996 -141.0449 30.7592 -171.8466 23.7463 16.1558 -148.2513 -173.2021 4.1645 -0.9105 176.4561 -21.128 174.1636 143.4216 -21.2868 -153.08 46.3796 42.6429 -117.8976 10.1889 -167.8971 174.5572 -3.5289 5.3431 -178.9502 -176.5754 -0.8688 -10.0218 172.5919 174.2586 -3.1277 -143.0441 45.6756 16.8839 -154.3964 -165.0277 12.0144 6.6535 -176.3044 163.8763 -9.1338 -7.9463 179.0436 -1.2359 178.1551 -178.247 1.1439 -3.2157 177.9335 177.396 -1.4548 1.9301 -179.1068 -179.2172 -0.2541 3.8467 176.818 -175.1228 -2.1516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 330 A 310 A 560 330 1388.0845737033 35 1.00e+00 60 F Berny optimization. local minimum Step number 84 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.00634 0.00712 0.00746 0.01451 0.01559 0.01793 0.01833 0.01905 0.01928 0.01976 0.02032 0.02043 0.02046 0.02077 0.02102 0.02117 0.02120 0.02138 0.02149 0.02159 0.02172 0.02184 0.02212 0.02234 0.02295 0.02318 0.02424 0.02646 0.03189 0.04543 0.05081 0.11364 0.11860 0.13713 0.14323 0.15168 0.15755 0.15850 0.15906 0.15985 0.16004 0.16006 0.16010 0.16020 0.16137 0.16309 0.19319 0.20641 0.20914 0.21673 0.21921 0.22006 0.22345 0.22620 0.23044 0.23536 0.23721 0.24286 0.25275 0.30487 0.33258 0.33628 0.33873 0.34065 0.34118 0.34121 0.34153 0.34241 0.34291 0.34331 0.34346 0.34362 0.34440 0.34633 0.34803 0.35377 0.38071 0.39294 0.40136 0.40543 0.41250 0.41640 0.42272 0.43364 0.44114 0.44204 0.44951 0.45365 0.45737 0.46053 0.46843 0.47591 0.47756 0.48666 0.68082 0.94237 2.03093 10.06771 -5.25592649e-10 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 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 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 2.72496 2.74689 2.38961 2.62020 2.07140 2.65064 2.07385 2.64061 2.06775 2.64421 2.07447 2.81367 2.67703 2.65184 2.64379 2.86845 2.63868 2.06732 2.63138 2.06840 2.63663 2.06852 2.06918 4.06555 2.84789 2.08790 2.64785 2.64661 2.63640 2.06981 2.63877 2.06816 2.63745 2.06769 2.63786 2.06808 2.06917 1.99763 2.13243 2.15311 2.15204 2.02842 2.10266 2.11009 2.08341 2.08968 2.05705 2.11661 2.10951 2.14193 2.07927 2.06187 2.10714 2.09792 2.07654 2.13927 2.07912 2.06414 2.07944 2.08175 2.12194 2.12393 2.08067 2.07851 2.08503 2.09333 2.10482 2.08265 2.10444 2.09605 2.13095 2.06536 2.08679 1.69224 2.02005 1.88484 1.91331 2.11324 2.10752 2.06225 2.11342 2.08003 2.08973 2.09623 2.09161 2.09534 2.08489 2.09901 2.09929 2.09647 2.09566 2.09105 2.11311 2.07901 2.09107 -0.02191 3.13222 3.11405 -0.01500 0.03443 3.11490 -3.10146 -0.02099 2.16662 -0.98111 0.00452 -3.13736 3.13306 -0.00882 0.00155 3.13768 -3.13975 -0.00363 0.01204 3.13709 -3.12411 0.00094 -0.03133 -3.11254 3.12666 0.04545 1.07455 -2.10671 -2.12710 0.97482 3.12505 -0.00586 0.02280 -3.10811 -3.11918 0.03729 -0.01554 3.14092 -0.01367 3.14051 3.11698 -0.01202 3.01305 0.86154 -0.11760 -2.26910 -0.00374 -3.14101 3.12527 -0.01200 0.01143 -3.13936 -3.13451 -0.00212 -0.00168 3.12486 -3.13412 -0.00758 -1.49050 1.63056 0.64598 -2.51614 3.11973 -0.02025 -0.00185 3.14136 -3.11876 0.02085 0.00288 -3.14069 -0.00055 3.13892 3.13943 -0.00429 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0.00000 0.00001 -0.00001 0.00001 0.00004 0.00003 0.00006 0.00005 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 2.72496 2.74689 2.38961 2.62020 2.07140 2.65064 2.07385 2.64061 2.06775 2.64420 2.07446 2.81367 2.67702 2.65185 2.64379 2.86844 2.63868 2.06732 2.63139 2.06840 2.63662 2.06852 2.06918 4.06557 2.84791 2.08790 2.64784 2.64662 2.63641 2.06981 2.63876 2.06816 2.63745 2.06769 2.63786 2.06808 2.06917 1.99762 2.13244 2.15311 2.15204 2.02842 2.10266 2.11010 2.08342 2.08967 2.05705 2.11660 2.10952 2.14192 2.07927 2.06187 2.10715 2.09791 2.07654 2.13926 2.07912 2.06415 2.07944 2.08175 2.12194 2.12394 2.08067 2.07851 2.08502 2.09333 2.10482 2.08265 2.10445 2.09605 2.13095 2.06535 2.08680 1.69221 2.02007 1.88484 1.91330 2.11323 2.10754 2.06224 2.11342 2.08003 2.08973 2.09623 2.09160 2.09535 2.08489 2.09901 2.09929 2.09648 2.09566 2.09105 2.11311 2.07902 2.09106 -0.02191 3.13221 3.11403 -0.01503 0.03442 3.11491 -3.10145 -0.02096 2.16661 -0.98114 0.00453 -3.13736 3.13308 -0.00881 0.00155 3.13767 -3.13975 -0.00363 0.01203 3.13708 -3.12411 0.00093 -0.03132 -3.11254 3.12667 0.04544 1.07457 -2.10669 -2.12707 0.97486 3.12503 -0.00587 0.02278 -3.10812 -3.11917 0.03729 -0.01553 3.14093 -0.01366 3.14054 3.11698 -0.01201 3.01303 0.86151 -0.11759 -2.26911 -0.00374 -3.14101 3.12526 -0.01200 0.01143 -3.13936 -3.13452 -0.00212 -0.00168 3.12487 -3.13413 -0.00757 -1.49046 1.63059 0.64604 -2.51610 3.11972 -0.02026 -0.00184 3.14136 -3.11876 0.02085 0.00287 -3.14070 -0.00054 3.13892 3.13943 -0.00429 0.00194 3.14010 -3.13752 0.00064 -0.00093 3.13782 -3.13908 -0.00033 -0.00152 -3.14112 -3.14027 0.00331 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000162 0.000045 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.289510e-10 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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 14 14 15 15 16 17 23 23 24 24 26 26 27 27 28 28 29 29 30 2 6 22 3 7 4 8 5 9 6 10 11 12 16 13 23 14 18 15 19 16 20 21 22 24 25 26 30 27 31 28 32 29 33 30 34 35 1.442 1.4536 1.2645 1.3866 1.0961 1.4027 1.0974 1.3974 1.0942 1.3993 1.0978 1.4889 1.4166 1.4033 1.399 1.5179 1.3963 1.094 1.3925 1.0946 1.3952 1.0946 1.095 2.1514 1.507 1.1049 1.4012 1.4005 1.3951 1.0953 1.3964 1.0944 1.3957 1.0942 1.3959 1.0944 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 12 11 11 13 12 12 14 13 13 15 14 14 16 11 11 15 1 12 12 24 23 23 26 24 24 27 26 26 28 27 27 29 28 28 30 24 24 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 22 23 23 23 24 24 24 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 6 22 22 3 7 7 4 8 8 5 9 9 6 10 10 5 11 11 12 16 16 13 23 23 14 18 18 15 19 19 16 20 20 15 21 21 17 24 25 25 26 30 30 27 31 31 28 32 32 29 33 33 30 34 34 29 35 35 114.4555 122.1795 123.3642 123.3029 116.2198 120.4734 120.8995 119.3707 119.7298 117.8602 121.2731 120.8659 122.7237 119.1333 118.1364 120.73 120.2021 118.977 122.571 119.1246 118.2667 119.1432 119.2758 121.5781 121.6925 119.2136 119.09 119.4631 119.9392 120.5972 119.3272 120.5758 120.095 122.0943 118.3362 119.5641 96.9582 115.7406 107.9932 109.6245 121.0798 120.752 118.1581 121.0901 119.177 119.7329 120.1052 119.8403 120.0544 119.4552 120.2643 120.2802 120.1192 120.0726 119.8081 121.0721 119.1184 119.8095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 22 22 2 2 22 22 2 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 1 1 5 5 6 6 16 16 6 6 12 12 11 11 23 23 11 11 13 13 12 12 18 18 13 13 19 19 14 14 20 20 12 12 25 25 23 23 30 30 23 23 26 26 24 24 31 31 26 26 32 32 27 27 33 33 28 28 34 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 2 2 2 2 6 6 6 6 22 22 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 12 12 12 12 16 16 16 16 13 13 13 13 23 23 23 23 14 14 14 14 15 15 15 15 16 16 16 16 24 24 24 24 26 26 26 26 30 30 30 30 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 3 7 3 7 5 11 5 11 17 17 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 11 12 16 12 16 13 23 13 23 15 21 15 21 14 18 14 18 24 25 24 25 15 19 15 19 16 20 16 20 11 21 11 21 26 30 26 30 27 31 27 31 29 35 29 35 28 32 28 32 29 33 29 33 30 34 30 34 24 35 24 -1.2553 179.4632 178.4218 -0.8597 1.9724 178.4704 -177.7004 -1.2024 124.1382 -56.2137 0.259 -179.7574 179.5111 -0.5052 0.089 179.7757 -179.8946 -0.2078 0.6897 179.7418 -178.9984 0.0537 -1.7948 -178.3351 179.1442 2.6038 61.5672 -120.7058 -121.8738 55.8532 179.0521 -0.3359 1.3065 -178.0815 -178.7158 2.1364 -0.8906 179.9616 -0.7835 179.9382 178.5898 -0.6885 172.6348 49.3624 -6.7378 -130.0101 -0.2144 -179.9665 179.0648 -0.6873 0.6552 -179.8719 -179.5944 -0.1214 -0.0963 179.0413 -179.5718 -0.4342 -85.3993 93.424 37.0122 -144.1645 178.7473 -1.1604 -0.1057 179.9866 -178.6921 1.1945 0.1649 -179.9486 -0.0313 179.8469 179.8759 -0.2459 0.1115 179.9143 -179.7664 0.0363 -0.0531 179.7834 -179.8558 -0.0193 -0.0873 -179.9731 -179.9243 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.20269999999994 AuxInfo=1/0/N:1;2;3;4;5;6;11;12;13;14;15;16;23;24;26;27;28;29;30;22;7;8;9;10;17;18;19;20;21;25;31;32;33;34;35/rA:35nC0C0C0C0C0C0H0H0H0H0C0C0C0C0C0C0H0H0H0H0H0O0C0C0H0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6183,-1.4016,-.5628;2.348,-2.5912,-.439;3.5476,-2.6307,.2661;4.0221,-1.4617,.8623;3.2938,-.2778,.7402;2.0768,-.1944,.0348;1.9333,-3.4891,-.9062;4.1002,-3.5708,.3594;4.9544,-1.4687,1.4349;3.6727,.6198,1.2381;1.3682,1.1185,-.1156;-.0559,1.2496,-.0426;-.6397,2.5025,-.3716;.1191,3.6546,-.326;1.5139,3.5628,-.1646;2.1185,2.3109,-.1658;-.1828,-.8987,-.7024;-1.7329,2.5652,-.4073;-.3673,4.6346,-.3836;2.1259,4.4681,-.1096;3.2124,2.2573,-.1632;.4604,-1.446,-1.2513;-.8415,.2665,.6644;-2.2048,-.0911,.4304;-.426,.0117,1.65;-3.1025,-.4154,1.4858;-4.3167,-1.0496,1.2406;-4.7118,-1.3701,-.0625;-3.8845,-.9746,-1.1233;-2.6855,-.3188,-.8902;-2.8007,-.2,2.5171;-4.9662,-1.3094,2.0849;-5.6508,-1.8986,-.2518;-4.1777,-1.2,-2.1552;-2.0364,-.0695,-1.7379; 0.000000 1.400989 0.000000 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Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 99 C1[X(C19H15O)] 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 0 244.20269999999994 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Chk=Int5.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 Int5 wavefunction stability Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Int5.chk" Charge = -1 Multiplicity = 1 def2SVPP (5D, 7F) 330 A 310 A 310 560 330 69 69 1377.7512305164 35 35 35 1.00e+00 60 F 0.000000 1.441985 0.000000 2.489465 1.386552 0.000000 2.898614 2.426412 1.402657 0.000000 2.479819 2.768080 2.398316 1.397351 0.000000 1.453589 2.434691 2.809999 2.454482 1.399256 0.000000 2.162757 1.096138 2.159999 3.421314 3.864168 3.422128 0.000000 3.471588 2.149304 1.097436 2.167613 3.398292 3.907377 2.480734 0.000000 3.992797 3.422352 2.181331 1.094204 2.172259 3.442499 4.331333 2.514972 0.000000 3.462823 3.865823 3.395492 2.156678 1.097760 2.147490 4.961898 4.308930 2.493226 0.000000 2.550949 3.820129 4.297577 3.796178 2.488668 1.488931 4.701630 5.394997 4.660891 2.659865 0.000000 3.236099 4.580782 5.229898 4.855603 3.612283 2.548481 5.320388 6.305514 5.730909 3.754286 1.416626 0.000000 4.550278 5.933039 6.573387 6.102744 4.778871 3.813221 6.652313 7.659758 6.912809 4.702533 2.427853 1.399032 0.000000 5.221636 6.588221 7.114929 6.493445 5.109901 4.310837 7.374961 8.211668 7.216615 4.841222 2.822973 2.441233 1.396330 0.000000 4.842041 6.100173 6.475937 5.757154 4.398779 3.794178 6.959017 7.551041 6.411397 4.058232 2.448776 2.816318 2.408610 1.392467 0.000000 3.616915 4.782582 5.095728 4.400486 3.072129 2.493998 5.688543 6.164299 5.104389 2.885765 1.403294 2.420527 2.762691 2.406004 1.395245 0.000000 2.624249 3.772783 4.770539 4.948149 4.144293 2.924823 4.155214 5.702709 5.955873 4.746789 2.803116 2.115138 3.202713 4.407925 4.777114 4.116636 0.000000 5.292566 6.662085 7.370164 6.969338 5.690174 4.699802 7.300007 8.435152 7.786256 5.637469 3.418299 2.155939 1.093980 2.152179 3.395561 3.856623 3.447889 0.000000 6.290707 7.670765 8.208909 7.566516 6.177005 5.405388 8.435065 9.305454 8.258400 5.841716 3.917444 3.427010 2.161788 1.094552 2.165310 3.404700 5.302693 2.474513 0.000000 5.717931 6.906024 7.194279 6.404937 5.098056 4.656439 7.772699 8.237214 6.961271 4.646691 3.434606 3.910879 3.406840 2.165136 1.094615 2.162528 5.849838 4.305779 2.506399 0.000000 3.772713 4.706668 4.828932 4.061232 2.889729 2.669366 5.638108 5.829606 4.655471 2.666433 2.151001 3.408639 3.857611 3.397705 2.157130 1.094961 4.876149 4.951562 4.309976 2.484388 0.000000 1.264529 2.370776 3.639197 4.162765 3.647372 2.394519 2.601228 4.517923 5.256958 4.534773 2.907309 3.197732 4.361170 5.126573 4.965438 3.965181 2.151394 4.962948 6.117557 5.872929 4.309188 0.000000 3.175096 4.336571 5.096269 4.983770 4.012273 2.961286 4.907159 6.076141 5.893951 4.383118 2.532584 1.517919 2.546661 3.837434 4.333968 3.811008 1.104295 2.748776 4.707792 5.428471 4.681095 3.021595 0.000000 4.626419 5.731314 6.504613 6.399211 5.440368 4.458022 6.191398 7.434755 7.255744 5.698681 3.860847 2.561682 2.913597 4.305756 5.171998 4.977124 2.162189 2.507940 4.912161 6.237762 5.952544 4.295827 1.507040 0.000000 3.079730 3.978257 4.506842 4.316396 3.483039 2.742166 4.638739 5.435589 5.139879 3.855283 2.729900 2.135636 3.294373 4.472492 4.778896 4.060400 1.760149 3.587128 5.394043 5.848364 4.788993 3.314179 1.104869 2.147174 0.000000 5.633167 6.634172 7.198956 6.915342 5.962782 5.235266 7.181743 8.097469 7.628776 6.030055 4.623385 3.375824 3.514175 4.791393 5.720120 5.634508 3.405708 2.981527 5.268241 6.733044 6.608402 5.512124 2.532721 1.401183 2.701151 0.000000 6.951000 7.948016 8.550825 8.297917 7.356178 6.613713 8.424356 9.421979 8.994404 7.393435 5.935291 4.618824 4.487573 5.688241 6.779194 6.867200 4.570520 3.695316 5.949420 7.738603 7.880799 6.716454 3.818928 2.434865 4.066082 1.395124 0.000000 7.405235 8.455146 9.234729 9.133136 8.188837 7.267598 8.799701 10.105147 9.924448 8.332266 6.544726 5.155267 4.915262 6.120725 7.309828 7.473226 4.834174 3.981208 6.284899 8.261348 8.522040 6.936776 4.325952 2.819092 4.819132 2.418789 1.396375 0.000000 6.677901 7.774250 8.712719 8.757599 7.824751 6.736272 8.018678 9.590988 9.649931 8.103818 6.035851 4.665055 4.505286 5.750447 6.894387 6.997458 4.055195 3.634783 5.989923 7.868569 8.032126 6.020501 3.816292 2.434748 4.533001 2.782482 2.411324 1.395677 0.000000 5.292711 6.424577 7.388867 7.458131 6.529636 5.388092 6.701690 8.291766 8.388465 6.879527 4.751059 3.438441 3.537109 4.865373 5.856029 5.791984 2.676356 2.907170 5.314576 6.881913 6.787416 4.641060 2.528059 1.400524 3.360455 2.403521 2.782809 2.419025 1.395898 0.000000 5.564235 6.468762 6.829600 6.383521 5.452954 4.961721 7.132588 7.712058 6.981768 5.394808 4.441283 3.403369 3.671593 4.820591 5.581890 5.408024 3.737011 3.382527 5.367544 6.563256 6.304655 5.689118 2.733754 2.158556 2.519352 1.095297 2.159112 3.409510 3.877774 3.397125 0.000000 7.775801 8.713304 9.193428 8.841768 7.922489 7.327109 9.238913 10.037407 9.441548 7.854050 6.662315 5.410727 5.230613 6.323958 7.399042 7.529486 5.521685 4.465309 6.514931 8.307360 8.519411 7.652546 4.691344 3.422287 4.772828 2.159540 1.094424 2.162953 3.405543 3.877208 2.482916 0.000000 8.490819 9.526995 10.306976 10.206576 9.267047 8.359862 9.843021 11.160914 10.980337 9.383656 7.613121 6.215421 5.876430 7.007330 8.251382 8.497185 5.908088 4.883722 7.054310 9.161649 9.557818 7.994570 5.420113 3.913264 5.893065 3.411865 2.164981 1.094173 2.164522 3.412273 4.313881 2.495940 0.000000 7.334730 8.427768 9.460977 9.601673 8.688015 7.523682 8.568449 10.319338 10.535430 9.020524 6.821489 5.480730 5.257302 6.423302 7.586509 7.740491 4.746994 4.375114 6.580514 8.522399 8.768010 6.534455 4.687106 3.421856 5.473387 3.876836 3.405736 2.162483 1.094380 2.159854 4.972132 4.313259 2.495782 0.000000 4.928947 6.077428 7.182583 7.396043 6.511516 5.245647 6.239669 8.072237 8.397084 6.980196 4.675682 3.513241 3.710608 4.951393 5.828510 5.697639 2.453628 3.264580 5.448809 6.833946 6.635919 4.065666 2.725143 2.157050 3.673379 3.396520 3.877764 3.409783 2.160347 1.094957 4.301647 4.972165 4.314575 2.484234 0.000000 C19H15O(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 0 244.20269999999994 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-807.521330239 0.0000 PT6061.900S 2021-11-19T15:18:27.000 GINC-C6625 UVIQOSKI 2021-11-19T00:00:00.000 0 Int5wavefunction stability -1 1 Version=ES64L-G16RevC.01 HF=-807.5213302 S2=0. S2-1=0. S2A=0. RMSD=3.092e-09 PG=C01 [X(C19H15O1)] 0 2.2419799976 -1.3235464031 -0.8848624439 0 3.1569575311 -2.4015912254 -0.6020975742 0 3.9931566802 -2.4201336494 0.5037752541 0 3.9867889384 -1.3662658133 1.4293933942 0 3.1108427447 -0.301785772 1.2009434853 0 2.2426600485 -0.258561692 0.1044451172 0 3.1733846376 -3.225126991 -1.3253108777 0 4.6678103267 -3.2725298623 0.6542061687 0 4.6414532307 -1.3763044737 2.3060898526 0 3.0855644908 0.5320972474 1.9144401753 0 1.3706821892 0.9343595901 -0.0786094203 0 -0.0417994369 0.8444936944 -0.1390120108 0 -0.7929845942 2.0146685928 -0.2929700584 0 -0.1871118909 3.2701915799 -0.3724490662 0 1.1996440569 3.3677522425 -0.2927335165 0 1.9592653839 2.2063302424 -0.1485752241 0 -0.3729258939 -1.102582284 -0.8960182084 0 -1.8837920244 1.946503862 -0.340776666 0 -0.8027486298 4.1672221213 -0.4923278286 0 1.6934795825 4.342908702 -0.350852093 0 3.0509120677 2.2771617949 -0.1013508806 0 1.5095778891 -1.3147282295 -1.9156602449 0 -0.7047420182 -0.5159184506 -0.0212664438 0 -2.2084752322 -0.5048329228 0.0778994686 0 -0.2785095656 -1.028163069 0.8600205876 0 -2.8507885686 -0.3387793607 1.312068947 0 -4.2426209557 -0.3025836693 1.400742821 0 -5.0214294248 -0.4320336648 0.2489774412 0 -4.3957927042 -0.5997717168 -0.9872897333 0 -3.0027151749 -0.6362474671 -1.0681290827 0 -2.2457843475 -0.2346036914 2.2191487813 0 -4.7230292004 -0.1744486768 2.3757060897 0 -6.1132422031 -0.4054201923 0.3156879192 0 -4.9964112212 -0.7057812666 -1.8959627612 0 -2.5171687092 -0.7676331256 -2.0407103687 Gaussian 16 GINC-C6625 UVIQOSKI Int5 frequencies and NBO ES64L-G16RevC.01 19-Nov-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 99 C1[X(C19H15O)] 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 0 244.20269999999994 AuxInfo=1/0/N:1;2;3;4;5;6;11;12;13;14;15;16;23;24;26;27;28;29;30;22;7;8;9;10;17;18;19;20;21;25;31;32;33;34;35/rA:35nC0C0C0C0C0C0H0H0H0H0C0C0C0C0C0C0H0H0H0H0H0O0C0C0H0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.242,-1.3235,-.8849;3.157,-2.4016,-.6021;3.9932,-2.4201,.5038;3.9868,-1.3663,1.4294;3.1108,-.3018,1.2009;2.2427,-.2586,.1044;3.1734,-3.2251,-1.3253;4.6678,-3.2725,.6542;4.6415,-1.3763,2.3061;3.0856,.5321,1.9144;1.3707,.9344,-.0786;-.0418,.8445,-.139;-.793,2.0147,-.293;-.1871,3.2702,-.3724;1.1996,3.3678,-.2927;1.9593,2.2063,-.1486;-.3729,-1.1026,-.896;-1.8838,1.9465,-.3408;-.8027,4.1672,-.4923;1.6935,4.3429,-.3509;3.0509,2.2772,-.1014;1.5096,-1.3147,-1.9157;-.7047,-.5159,-.0213;-2.2085,-.5048,.0779;-.2785,-1.0282,.86;-2.8508,-.3388,1.3121;-4.2426,-.3026,1.4007;-5.0214,-.432,.249;-4.3958,-.5998,-.9873;-3.0027,-.6362,-1.0681;-2.2458,-.2346,2.2191;-4.723,-.1744,2.3757;-6.1132,-.4054,.3157;-4.9964,-.7058,-1.896;-2.5172,-.7676,-2.0407; Mem=100Gb NProcShared=24 Chk=Int5.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 Int5 frequencies and NBO Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Int5.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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 14 14 15 15 16 17 23 23 24 24 26 26 27 27 28 28 29 29 30 2 6 22 3 7 4 8 5 9 6 10 11 12 16 13 23 14 18 15 19 16 20 21 22 24 25 26 30 27 31 28 32 29 33 30 34 35 1.442 1.4536 1.2645 1.3866 1.0961 1.4027 1.0974 1.3974 1.0942 1.3993 1.0978 1.4889 1.4166 1.4033 1.399 1.5179 1.3963 1.094 1.3925 1.0946 1.3952 1.0946 1.095 2.1514 1.507 1.1049 1.4012 1.4005 1.3951 1.0953 1.3964 1.0944 1.3957 1.0942 1.3959 1.0944 1.095 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 12 11 11 13 12 12 14 13 13 15 14 14 16 11 11 15 1 12 12 24 23 23 26 24 24 27 26 26 28 27 27 29 28 28 30 24 24 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 22 23 23 23 24 24 24 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 6 22 22 3 7 7 4 8 8 5 9 9 6 10 10 5 11 11 12 16 16 13 23 23 14 18 18 15 19 19 16 20 20 15 21 21 17 24 25 25 26 30 30 27 31 31 28 32 32 29 33 33 30 34 34 29 35 35 114.4555 122.1795 123.3642 123.3029 116.2198 120.4734 120.8995 119.3707 119.7298 117.8602 121.2731 120.8659 122.7237 119.1333 118.1364 120.73 120.2021 118.977 122.571 119.1246 118.2667 119.1432 119.2758 121.5781 121.6925 119.2136 119.09 119.4631 119.9392 120.5972 119.3272 120.5758 120.095 122.0943 118.3362 119.5641 96.9582 115.7406 107.9932 109.6245 121.0798 120.752 118.1581 121.0901 119.177 119.7329 120.1052 119.8403 120.0544 119.4552 120.2643 120.2802 120.1192 120.0726 119.8081 121.0721 119.1184 119.8095 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 22 22 2 2 22 22 2 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 1 1 5 5 6 6 16 16 6 6 12 12 11 11 23 23 11 11 13 13 12 12 18 18 13 13 19 19 14 14 20 20 12 12 25 25 23 23 30 30 23 23 26 26 24 24 31 31 26 26 32 32 27 27 33 33 28 28 34 34 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 2 2 2 2 6 6 6 6 22 22 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 12 12 12 12 16 16 16 16 13 13 13 13 23 23 23 23 14 14 14 14 15 15 15 15 16 16 16 16 24 24 24 24 26 26 26 26 30 30 30 30 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 3 7 3 7 5 11 5 11 17 17 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 11 12 16 12 16 13 23 13 23 15 21 15 21 14 18 14 18 24 25 24 25 15 19 15 19 16 20 16 20 11 21 11 21 26 30 26 30 27 31 27 31 29 35 29 35 28 32 28 32 29 33 29 33 30 34 30 34 24 35 24 35 -1.2553 179.4632 178.4218 -0.8597 1.9724 178.4704 -177.7004 -1.2024 124.1382 -56.2137 0.259 -179.7574 179.5111 -0.5052 0.089 179.7757 -179.8946 -0.2078 0.6897 179.7418 -178.9984 0.0537 -1.7948 -178.3351 179.1442 2.6038 61.5672 -120.7058 -121.8738 55.8532 179.0521 -0.3359 1.3065 -178.0815 -178.7158 2.1364 -0.8906 179.9616 -0.7835 179.9382 178.5898 -0.6885 172.6348 49.3624 -6.7378 -130.0101 -0.2144 -179.9665 179.0648 -0.6873 0.6552 -179.8719 -179.5944 -0.1214 -0.0963 179.0413 -179.5718 -0.4342 -85.3993 93.424 37.0122 -144.1645 178.7473 -1.1604 -0.1057 179.9866 -178.6921 1.1945 0.1649 -179.9486 -0.0313 179.8469 179.8759 -0.2459 0.1115 179.9143 -179.7664 0.0363 -0.0531 179.7834 -179.8558 -0.0193 -0.0873 -179.9731 -179.9243 0.19 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00212 0.00607 0.00754 0.00818 0.01522 0.01598 0.01671 0.01725 0.01824 0.01842 0.01862 0.01910 0.01931 0.02122 0.02164 0.02299 0.02365 0.02452 0.02484 0.02523 0.02625 0.02646 0.02722 0.02770 0.02810 0.02962 0.03056 0.03100 0.03211 0.03626 0.05211 0.05389 0.10355 0.10913 0.10921 0.11056 0.11343 0.11488 0.11765 0.11989 0.12139 0.12295 0.12375 0.12386 0.12678 0.12812 0.13201 0.18139 0.18319 0.19021 0.19208 0.19254 0.19399 0.19542 0.19641 0.19885 0.20035 0.20671 0.21296 0.22652 0.27387 0.27895 0.29487 0.30504 0.31847 0.33188 0.33764 0.34612 0.35177 0.35340 0.35519 0.35765 0.35914 0.36020 0.36025 0.36050 0.36079 0.36099 0.36137 0.36307 0.36959 0.39836 0.41347 0.42934 0.43272 0.44748 0.45777 0.46505 0.48366 0.48649 0.49002 0.49151 0.51304 0.51980 0.52544 0.64933 0.99335 2.17468 11.23232 Angle between quadratic step and forces= 71.32 degrees. 1 2 0.00005520 0.00000000 0.00000000 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 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 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 2.72496 2.74689 2.38961 2.62020 2.07140 2.65064 2.07385 2.64061 2.06775 2.64421 2.07447 2.81367 2.67703 2.65184 2.64379 2.86845 2.63868 2.06732 2.63138 2.06840 2.63663 2.06852 2.06918 4.06555 2.84789 2.08790 2.64785 2.64661 2.63640 2.06981 2.63877 2.06816 2.63745 2.06769 2.63786 2.06808 2.06917 1.99763 2.13243 2.15311 2.15204 2.02842 2.10266 2.11009 2.08341 2.08968 2.05705 2.11661 2.10951 2.14193 2.07927 2.06187 2.10714 2.09792 2.07654 2.13927 2.07912 2.06414 2.07944 2.08175 2.12194 2.12393 2.08067 2.07851 2.08503 2.09333 2.10482 2.08265 2.10444 2.09605 2.13095 2.06536 2.08679 1.69224 2.02005 1.88484 1.91331 2.11324 2.10752 2.06225 2.11342 2.08003 2.08973 2.09623 2.09161 2.09534 2.08489 2.09901 2.09929 2.09647 2.09566 2.09105 2.11311 2.07901 2.09107 -0.02191 3.13222 3.11405 -0.01500 0.03443 3.11490 -3.10146 -0.02099 2.16662 -0.98111 0.00452 -3.13736 3.13306 -0.00882 0.00155 3.13768 -3.13975 -0.00363 0.01204 3.13709 -3.12411 0.00094 -0.03133 -3.11254 3.12666 0.04545 1.07455 -2.10671 -2.12710 0.97482 3.12505 -0.00586 0.02280 -3.10811 -3.11918 0.03729 -0.01554 3.14092 -0.01367 3.14051 3.11698 -0.01202 3.01305 0.86154 -0.11760 -2.26910 -0.00374 -3.14101 3.12527 -0.01200 0.01143 -3.13936 -3.13451 -0.00212 -0.00168 3.12486 -3.13412 -0.00758 -1.49050 1.63056 0.64598 -2.51614 3.11973 -0.02025 -0.00185 3.14136 -3.11876 0.02085 0.00288 -3.14069 -0.00055 3.13892 3.13943 -0.00429 0.00195 3.14010 -3.13752 0.00063 -0.00093 3.13781 -3.13908 -0.00034 -0.00152 -3.14112 -3.14027 0.00332 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -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 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00002 -0.00003 -0.00000 0.00002 0.00001 0.00003 -0.00002 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00004 0.00004 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00004 -0.00004 -0.00002 -0.00003 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00004 0.00003 0.00005 0.00004 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 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 2.72496 2.74689 2.38961 2.62020 2.07140 2.65064 2.07385 2.64061 2.06775 2.64420 2.07447 2.81367 2.67703 2.65185 2.64379 2.86844 2.63868 2.06732 2.63139 2.06840 2.63662 2.06852 2.06918 4.06561 2.84791 2.08790 2.64785 2.64661 2.63641 2.06981 2.63876 2.06816 2.63745 2.06769 2.63786 2.06808 2.06917 1.99762 2.13244 2.15311 2.15204 2.02843 2.10265 2.11010 2.08342 2.08967 2.05705 2.11660 2.10952 2.14193 2.07927 2.06187 2.10715 2.09791 2.07654 2.13926 2.07912 2.06415 2.07944 2.08175 2.12194 2.12393 2.08067 2.07851 2.08503 2.09333 2.10482 2.08265 2.10444 2.09605 2.13095 2.06535 2.08679 1.69222 2.02006 1.88484 1.91330 2.11323 2.10753 2.06225 2.11342 2.08004 2.08973 2.09623 2.09160 2.09535 2.08488 2.09901 2.09928 2.09648 2.09566 2.09105 2.11310 2.07902 2.09106 -0.02191 3.13221 3.11403 -0.01503 0.03442 3.11492 -3.10145 -0.02095 2.16660 -0.98115 0.00453 -3.13736 3.13308 -0.00880 0.00155 3.13768 -3.13975 -0.00362 0.01203 3.13708 -3.12412 0.00093 -0.03132 -3.11255 3.12666 0.04543 1.07456 -2.10670 -2.12706 0.97486 3.12502 -0.00587 0.02278 -3.10812 -3.11917 0.03729 -0.01553 3.14093 -0.01366 3.14054 3.11698 -0.01201 3.01301 0.86150 -0.11762 -2.26913 -0.00374 -3.14101 3.12526 -0.01201 0.01143 -3.13936 -3.13452 -0.00212 -0.00168 3.12487 -3.13412 -0.00757 -1.49046 1.63059 0.64603 -2.51610 3.11973 -0.02025 -0.00184 3.14136 -3.11877 0.02085 0.00287 -3.14070 -0.00054 3.13892 3.13943 -0.00429 0.00194 3.14010 -3.13752 0.00064 -0.00093 3.13782 -3.13908 -0.00033 -0.00152 -3.14112 -3.14027 0.00331 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000198 0.000055 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.719517e-10 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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 14 14 15 15 16 17 23 23 24 24 26 26 27 27 28 28 29 29 30 2 6 22 3 7 4 8 5 9 6 10 11 12 16 13 23 14 18 15 19 16 20 21 22 24 25 26 30 27 31 28 32 29 33 30 34 35 1.442 1.4536 1.2645 1.3866 1.0961 1.4027 1.0974 1.3974 1.0942 1.3993 1.0978 1.4889 1.4166 1.4033 1.399 1.5179 1.3963 1.094 1.3925 1.0946 1.3952 1.0946 1.095 2.1514 1.507 1.1049 1.4012 1.4005 1.3951 1.0953 1.3964 1.0944 1.3957 1.0942 1.3959 1.0944 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 12 11 11 13 12 12 14 13 13 15 14 14 16 11 11 15 1 12 12 24 23 23 26 24 24 27 26 26 28 27 27 29 28 28 30 24 24 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 22 23 23 23 24 24 24 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 6 22 22 3 7 7 4 8 8 5 9 9 6 10 10 5 11 11 12 16 16 13 23 23 14 18 18 15 19 19 16 20 20 15 21 21 17 24 25 25 26 30 30 27 31 31 28 32 32 29 33 33 30 34 34 29 35 35 114.4555 122.1795 123.3642 123.3029 116.2198 120.4734 120.8995 119.3707 119.7298 117.8602 121.2731 120.8659 122.7237 119.1333 118.1364 120.73 120.2021 118.977 122.571 119.1246 118.2667 119.1432 119.2758 121.5781 121.6925 119.2136 119.09 119.4631 119.9392 120.5972 119.3272 120.5758 120.095 122.0943 118.3362 119.5641 96.9582 115.7406 107.9932 109.6245 121.0798 120.752 118.1581 121.0901 119.177 119.7329 120.1052 119.8403 120.0544 119.4552 120.2643 120.2802 120.1192 120.0726 119.8081 121.0721 119.1184 119.8095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 22 22 2 2 22 22 2 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 1 1 5 5 6 6 16 16 6 6 12 12 11 11 23 23 11 11 13 13 12 12 18 18 13 13 19 19 14 14 20 20 12 12 25 25 23 23 30 30 23 23 26 26 24 24 31 31 26 26 32 32 27 27 33 33 28 28 34 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 2 2 2 2 6 6 6 6 22 22 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 12 12 12 12 16 16 16 16 13 13 13 13 23 23 23 23 14 14 14 14 15 15 15 15 16 16 16 16 24 24 24 24 26 26 26 26 30 30 30 30 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 3 7 3 7 5 11 5 11 17 17 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 11 12 16 12 16 13 23 13 23 15 21 15 21 14 18 14 18 24 25 24 25 15 19 15 19 16 20 16 20 11 21 11 21 26 30 26 30 27 31 27 31 29 35 29 35 28 32 28 32 29 33 29 33 30 34 30 34 24 35 24 -1.2553 179.4632 178.4218 -0.8597 1.9724 178.4704 -177.7004 -1.2024 124.1382 -56.2137 0.259 -179.7574 179.5111 -0.5052 0.089 179.7757 -179.8946 -0.2078 0.6897 179.7418 -178.9984 0.0537 -1.7948 -178.3351 179.1442 2.6038 61.5672 -120.7058 -121.8738 55.8532 179.0521 -0.3359 1.3065 -178.0815 -178.7158 2.1364 -0.8906 179.9616 -0.7835 179.9382 178.5898 -0.6885 172.6348 49.3624 -6.7378 -130.0101 -0.2144 -179.9665 179.0648 -0.6873 0.6552 -179.8719 -179.5944 -0.1214 -0.0963 179.0413 -179.5718 -0.4342 -85.3993 93.424 37.0122 -144.1645 178.7473 -1.1604 -0.1057 179.9866 -178.6921 1.1945 0.1649 -179.9486 -0.0313 179.8469 179.8759 -0.2459 0.1115 179.9143 -179.7664 0.0363 -0.0531 179.7834 -179.8558 -0.0193 -0.0873 -179.9731 -179.9243 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 330 A 310 A 310 560 330 69 69 1377.7512305164 35 35 35 1.00e+00 60 F 0.000000 1.441985 0.000000 2.489465 1.386552 0.000000 2.898614 2.426412 1.402657 0.000000 2.479819 2.768080 2.398316 1.397351 0.000000 1.453589 2.434691 2.809999 2.454482 1.399256 0.000000 2.162757 1.096138 2.159999 3.421314 3.864168 3.422128 0.000000 3.471588 2.149304 1.097436 2.167613 3.398292 3.907377 2.480734 0.000000 3.992797 3.422352 2.181331 1.094204 2.172259 3.442499 4.331333 2.514972 0.000000 3.462823 3.865823 3.395492 2.156678 1.097760 2.147490 4.961898 4.308930 2.493226 0.000000 2.550949 3.820129 4.297577 3.796178 2.488668 1.488931 4.701630 5.394997 4.660891 2.659865 0.000000 3.236099 4.580782 5.229898 4.855603 3.612283 2.548481 5.320388 6.305514 5.730909 3.754286 1.416626 0.000000 4.550278 5.933039 6.573387 6.102744 4.778871 3.813221 6.652313 7.659758 6.912809 4.702533 2.427853 1.399032 0.000000 5.221636 6.588221 7.114929 6.493445 5.109901 4.310837 7.374961 8.211668 7.216615 4.841222 2.822973 2.441233 1.396330 0.000000 4.842041 6.100173 6.475937 5.757154 4.398779 3.794178 6.959017 7.551041 6.411397 4.058232 2.448776 2.816318 2.408610 1.392467 0.000000 3.616915 4.782582 5.095728 4.400486 3.072129 2.493998 5.688543 6.164299 5.104389 2.885765 1.403294 2.420527 2.762691 2.406004 1.395245 0.000000 2.624249 3.772783 4.770539 4.948149 4.144293 2.924823 4.155214 5.702709 5.955873 4.746789 2.803116 2.115138 3.202713 4.407925 4.777114 4.116636 0.000000 5.292566 6.662085 7.370164 6.969338 5.690174 4.699802 7.300007 8.435152 7.786256 5.637469 3.418299 2.155939 1.093980 2.152179 3.395561 3.856623 3.447889 0.000000 6.290707 7.670765 8.208909 7.566516 6.177005 5.405388 8.435065 9.305454 8.258400 5.841716 3.917444 3.427010 2.161788 1.094552 2.165310 3.404700 5.302693 2.474513 0.000000 5.717931 6.906024 7.194279 6.404937 5.098056 4.656439 7.772699 8.237214 6.961271 4.646691 3.434606 3.910879 3.406840 2.165136 1.094615 2.162528 5.849838 4.305779 2.506399 0.000000 3.772713 4.706668 4.828932 4.061232 2.889729 2.669366 5.638108 5.829606 4.655471 2.666433 2.151001 3.408639 3.857611 3.397705 2.157130 1.094961 4.876149 4.951562 4.309976 2.484388 0.000000 1.264529 2.370776 3.639197 4.162765 3.647372 2.394519 2.601228 4.517923 5.256958 4.534773 2.907309 3.197732 4.361170 5.126573 4.965438 3.965181 2.151394 4.962948 6.117557 5.872929 4.309188 0.000000 3.175096 4.336571 5.096269 4.983770 4.012273 2.961286 4.907159 6.076141 5.893951 4.383118 2.532584 1.517919 2.546661 3.837434 4.333968 3.811008 1.104295 2.748776 4.707792 5.428471 4.681095 3.021595 0.000000 4.626419 5.731314 6.504613 6.399211 5.440368 4.458022 6.191398 7.434755 7.255744 5.698681 3.860847 2.561682 2.913597 4.305756 5.171998 4.977124 2.162189 2.507940 4.912161 6.237762 5.952544 4.295827 1.507040 0.000000 3.079730 3.978257 4.506842 4.316396 3.483039 2.742166 4.638739 5.435589 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0.2191457 0.1830362 1 -807.521330239 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=4690292176. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 3.33D-14 1.00D-09 XBig12= 2.59D+02 3.71D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 3.33D-14 1.00D-09 XBig12= 1.96D+01 3.97D-01. 105 vectors produced by pass 2 Test12= 3.33D-14 1.00D-09 XBig12= 3.49D-01 4.10D-02. 105 vectors produced by pass 3 Test12= 3.33D-14 1.00D-09 XBig12= 3.88D-03 4.76D-03. 105 vectors produced by pass 4 Test12= 3.33D-14 1.00D-09 XBig12= 2.35D-05 2.84D-04. 105 vectors produced by pass 5 Test12= 3.33D-14 1.00D-09 XBig12= 1.38D-07 2.80D-05. 104 vectors produced by pass 6 Test12= 3.33D-14 1.00D-09 XBig12= 7.21D-10 1.94D-06. 38 vectors produced by pass 7 Test12= 3.33D-14 1.00D-09 XBig12= 2.98D-12 8.34D-08. 6 vectors produced by pass 8 Test12= 3.33D-14 1.00D-09 XBig12= 1.68D-14 2.47D-08. 3 vectors produced by pass 9 Test12= 3.33D-14 1.00D-09 XBig12= 3.37D-16 4.46D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 781 with 108 vectors. Isotropic polarizability for W= 0.000000 260.22 Bohr**3. 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Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 99 C1[X(C19H15O)] 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 0 244.20269999999994 AuxInfo=1/0/N:1;2;3;4;5;6;11;12;13;14;15;16;23;24;26;27;28;29;30;22;7;8;9;10;17;18;19;20;21;25;31;32;33;34;35/rA:35nC0C0C0C0C0C0H0H0H0H0C0C0C0C0C0C0H0H0H0H0H0O0C0C0H0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.242,-1.3235,-.8849;3.157,-2.4016,-.6021;3.9932,-2.4201,.5038;3.9868,-1.3663,1.4294;3.1108,-.3018,1.2009;2.2427,-.2586,.1044;3.1734,-3.2251,-1.3253;4.6678,-3.2725,.6542;4.6415,-1.3763,2.3061;3.0856,.5321,1.9144;1.3707,.9344,-.0786;-.0418,.8445,-.139;-.793,2.0147,-.293;-.1871,3.2702,-.3724;1.1996,3.3678,-.2927;1.9593,2.2063,-.1486;-.3729,-1.1026,-.896;-1.8838,1.9465,-.3408;-.8027,4.1672,-.4923;1.6935,4.3429,-.3509;3.0509,2.2772,-.1014;1.5096,-1.3147,-1.9157;-.7047,-.5159,-.0213;-2.2085,-.5048,.0779;-.2785,-1.0282,.86;-2.8508,-.3388,1.3121;-4.2426,-.3026,1.4007;-5.0214,-.432,.249;-4.3958,-.5998,-.9873;-3.0027,-.6362,-1.0681;-2.2458,-.2346,2.2191;-4.723,-.1744,2.3757;-6.1132,-.4054,.3157;-4.9964,-.7058,-1.896;-2.5172,-.7676,-2.0407; Mem=100Gb NProcShared=24 Chk=Int5.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 Int5 wfn Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Int5.chk" Charge = -1 Multiplicity = 1 def2SVPP (5D, 7F) 330 A 310 A 310 560 330 69 69 1377.7512305164 35 35 35 1.00e+00 60 F 0.000000 1.441985 0.000000 2.489465 1.386552 0.000000 2.898614 2.426412 1.402657 0.000000 2.479819 2.768080 2.398316 1.397351 0.000000 1.453589 2.434691 2.809999 2.454482 1.399256 0.000000 2.162757 1.096138 2.159999 3.421314 3.864168 3.422128 0.000000 3.471588 2.149304 1.097436 2.167613 3.398292 3.907377 2.480734 0.000000 3.992797 3.422352 2.181331 1.094204 2.172259 3.442499 4.331333 2.514972 0.000000 3.462823 3.865823 3.395492 2.156678 1.097760 2.147490 4.961898 4.308930 2.493226 0.000000 2.550949 3.820129 4.297577 3.796178 2.488668 1.488931 4.701630 5.394997 4.660891 2.659865 0.000000 3.236099 4.580782 5.229898 4.855603 3.612283 2.548481 5.320388 6.305514 5.730909 3.754286 1.416626 0.000000 4.550278 5.933039 6.573387 6.102744 4.778871 3.813221 6.652313 7.659758 6.912809 4.702533 2.427853 1.399032 0.000000 5.221636 6.588221 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1.094615 2.162528 5.849838 4.305779 2.506399 0.000000 3.772713 4.706668 4.828932 4.061232 2.889729 2.669366 5.638108 5.829606 4.655471 2.666433 2.151001 3.408639 3.857611 3.397705 2.157130 1.094961 4.876149 4.951562 4.309976 2.484388 0.000000 1.264529 2.370776 3.639197 4.162765 3.647372 2.394519 2.601228 4.517923 5.256958 4.534773 2.907309 3.197732 4.361170 5.126573 4.965438 3.965181 2.151394 4.962948 6.117557 5.872929 4.309188 0.000000 3.175096 4.336571 5.096269 4.983770 4.012273 2.961286 4.907159 6.076141 5.893951 4.383118 2.532584 1.517919 2.546661 3.837434 4.333968 3.811008 1.104295 2.748776 4.707792 5.428471 4.681095 3.021595 0.000000 4.626419 5.731314 6.504613 6.399211 5.440368 4.458022 6.191398 7.434755 7.255744 5.698681 3.860847 2.561682 2.913597 4.305756 5.171998 4.977124 2.162189 2.507940 4.912161 6.237762 5.952544 4.295827 1.507040 0.000000 3.079730 3.978257 4.506842 4.316396 3.483039 2.742166 4.638739 5.435589 5.139879 3.855283 2.729900 2.135636 3.294373 4.472492 4.778896 4.060400 1.760149 3.587128 5.394043 5.848364 4.788993 3.314179 1.104869 2.147174 0.000000 5.633167 6.634172 7.198956 6.915342 5.962782 5.235266 7.181743 8.097469 7.628776 6.030055 4.623385 3.375824 3.514175 4.791393 5.720120 5.634508 3.405708 2.981527 5.268241 6.733044 6.608402 5.512124 2.532721 1.401183 2.701151 0.000000 6.951000 7.948016 8.550825 8.297917 7.356178 6.613713 8.424356 9.421979 8.994404 7.393435 5.935291 4.618824 4.487573 5.688241 6.779194 6.867200 4.570520 3.695316 5.949420 7.738603 7.880799 6.716454 3.818928 2.434865 4.066082 1.395124 0.000000 7.405235 8.455146 9.234729 9.133136 8.188837 7.267598 8.799701 10.105147 9.924448 8.332266 6.544726 5.155267 4.915262 6.120725 7.309828 7.473226 4.834174 3.981208 6.284899 8.261348 8.522040 6.936776 4.325952 2.819092 4.819132 2.418789 1.396375 0.000000 6.677901 7.774250 8.712719 8.757599 7.824751 6.736272 8.018678 9.590988 9.649931 8.103818 6.035851 4.665055 4.505286 5.750447 6.894387 6.997458 4.055195 3.634783 5.989923 7.868569 8.032126 6.020501 3.816292 2.434748 4.533001 2.782482 2.411324 1.395677 0.000000 5.292711 6.424577 7.388867 7.458131 6.529636 5.388092 6.701690 8.291766 8.388465 6.879527 4.751059 3.438441 3.537109 4.865373 5.856029 5.791984 2.676356 2.907170 5.314576 6.881913 6.787416 4.641060 2.528059 1.400524 3.360455 2.403521 2.782809 2.419025 1.395898 0.000000 5.564235 6.468762 6.829600 6.383521 5.452954 4.961721 7.132588 7.712058 6.981768 5.394808 4.441283 3.403369 3.671593 4.820591 5.581890 5.408024 3.737011 3.382527 5.367544 6.563256 6.304655 5.689118 2.733754 2.158556 2.519352 1.095297 2.159112 3.409510 3.877774 3.397125 0.000000 7.775801 8.713304 9.193428 8.841768 7.922489 7.327109 9.238913 10.037407 9.441548 7.854050 6.662315 5.410727 5.230613 6.323958 7.399042 7.529486 5.521685 4.465309 6.514931 8.307360 8.519411 7.652546 4.691344 3.422287 4.772828 2.159540 1.094424 2.162953 3.405543 3.877208 2.482916 0.000000 8.490819 9.526995 10.306976 10.206576 9.267047 8.359862 9.843021 11.160914 10.980337 9.383656 7.613121 6.215421 5.876430 7.007330 8.251382 8.497185 5.908088 4.883722 7.054310 9.161649 9.557818 7.994570 5.420113 3.913264 5.893065 3.411865 2.164981 1.094173 2.164522 3.412273 4.313881 2.495940 0.000000 7.334730 8.427768 9.460977 9.601673 8.688015 7.523682 8.568449 10.319338 10.535430 9.020524 6.821489 5.480730 5.257302 6.423302 7.586509 7.740491 4.746994 4.375114 6.580514 8.522399 8.768010 6.534455 4.687106 3.421856 5.473387 3.876836 3.405736 2.162483 1.094380 2.159854 4.972132 4.313259 2.495782 0.000000 4.928947 6.077428 7.182583 7.396043 6.511516 5.245647 6.239669 8.072237 8.397084 6.980196 4.675682 3.513241 3.710608 4.951393 5.828510 5.697639 2.453628 3.264580 5.448809 6.833946 6.635919 4.065666 2.725143 2.157050 3.673379 3.396520 3.877764 3.409783 2.160347 1.094957 4.301647 4.972165 4.314575 2.484234 0.000000 C19H15O(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 0 244.20269999999994 AuxInfo=1/0/N:1;2;3;4;5;6;11;12;13;14;15;16;23;24;26;27;28;29;30;22;7;8;9;10;17;18;19;20;21;25;31;32;33;34;35/rA:35nC0C0C0C0C0C0H0H0H0H0C0C0C0C0C0C0H0H0H0H0H0O0C0C0H0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3111,-1.0342,-.9078;3.3456,-2.0072,-.6578;4.1925,-1.9533,.4387;4.0789,-.9258,1.3868;3.0854,.037,1.1904;2.204,.0038,.1041;3.4458,-2.8088,-1.3987;4.961,-2.7267,.5638;4.7416,-.8794,2.2563;2.9752,.8481,1.9219;1.2006,1.0938,-.0442;-.1933,.8458,-.0919;-1.0738,1.9263,-.2128;-.6147,3.2437,-.2716;.753,3.496,-.2041;1.6408,2.4254,-.0928;-.3119,-1.1106,-.8871;-2.1505,1.736,-.2508;-1.3293,4.0674,-.3657;1.1327,4.5218,-.2463;2.7179,2.6184,-.0554;1.5694,-1.0875,-1.9305;-.6968,-.583,.0034;-2.1907,-.7443,.1183;-.2042,-1.0614,.869;-2.832,-.677,1.3624;-4.2177,-.8005,1.4662;-4.9915,-.994,.32;-4.3667,-1.0647,-.926;-2.9795,-.9416,-1.022;-2.2311,-.5234,2.2652;-4.6971,-.7473,2.4486;-6.0784,-1.0925,.3986;-4.963,-1.2197,-1.8304;-2.4947,-.9975,-2.0021; 0.5605497 0.2191457 0.1830362 1 -807.521330239 0.0000 PT176.600S 2021-11-19T15:24:23.000 GINC-C6625 UVIQOSKI 2021-11-19T00:00:00.000 0 Int5 wfn -1 1 Version=ES64L-G16RevC.01 HF=-807.5213302 S2=0. S2-1=0. S2A=0. RMSD=2.161e-09 PG=C01 [X(C19H15O1)] 0 2.2419799976 -1.3235464031 -0.8848624439 0 3.1569575311 -2.4015912254 -0.6020975742 0 3.9931566802 -2.4201336494 0.5037752541 0 3.9867889384 -1.3662658133 1.4293933942 0 3.1108427447 -0.301785772 1.2009434853 0 2.2426600485 -0.258561692 0.1044451172 0 3.1733846376 -3.225126991 -1.3253108777 0 4.6678103267 -3.2725298623 0.6542061687 0 4.6414532307 -1.3763044737 2.3060898526 0 3.0855644908 0.5320972474 1.9144401753 0 1.3706821892 0.9343595901 -0.0786094203 0 -0.0417994369 0.8444936944 -0.1390120108 0 -0.7929845942 2.0146685928 -0.2929700584 0 -0.1871118909 3.2701915799 -0.3724490662 0 1.1996440569 3.3677522425 -0.2927335165 0 1.9592653839 2.2063302424 -0.1485752241 0 -0.3729258939 -1.102582284 -0.8960182084 0 -1.8837920244 1.946503862 -0.340776666 0 -0.8027486298 4.1672221213 -0.4923278286 0 1.6934795825 4.342908702 -0.350852093 0 3.0509120677 2.2771617949 -0.1013508806 0 1.5095778891 -1.3147282295 -1.9156602449 0 -0.7047420182 -0.5159184506 -0.0212664438 0 -2.2084752322 -0.5048329228 0.0778994686 0 -0.2785095656 -1.028163069 0.8600205876 0 -2.8507885686 -0.3387793607 1.312068947 0 -4.2426209557 -0.3025836693 1.400742821 0 -5.0214294248 -0.4320336648 0.2489774412 0 -4.3957927042 -0.5997717168 -0.9872897333 0 -3.0027151749 -0.6362474671 -1.0681290827 0 -2.2457843475 -0.2346036914 2.2191487813 0 -4.7230292004 -0.1744486768 2.3757060897 0 -6.1132422031 -0.4054201923 0.3156879192 0 -4.9964112212 -0.7057812666 -1.8959627612 0 -2.5171687092 -0.7676331256 -2.0407103687 Gaussian 16 19-Nov-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 99 C1[X(C19H15O)] 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 0 244.20269999999994 AuxInfo=1/0/N:1;2;3;4;5;6;11;12;13;14;15;16;23;24;26;27;28;29;30;22;7;8;9;10;17;18;19;20;21;25;31;32;33;34;35/rA:35nC0C0C0C0C0C0H0H0H0H0C0C0C0C0C0C0H0H0H0H0H0O0C0C0H0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.242,-1.3235,-.8849;3.157,-2.4016,-.6021;3.9932,-2.4201,.5038;3.9868,-1.3663,1.4294;3.1108,-.3018,1.2009;2.2427,-.2586,.1044;3.1734,-3.2251,-1.3253;4.6678,-3.2725,.6542;4.6415,-1.3763,2.3061;3.0856,.5321,1.9144;1.3707,.9344,-.0786;-.0418,.8445,-.139;-.793,2.0147,-.293;-.1871,3.2702,-.3724;1.1996,3.3678,-.2927;1.9593,2.2063,-.1486;-.3729,-1.1026,-.896;-1.8838,1.9465,-.3408;-.8027,4.1672,-.4923;1.6935,4.3429,-.3509;3.0509,2.2772,-.1014;1.5096,-1.3147,-1.9157;-.7047,-.5159,-.0213;-2.2085,-.5048,.0779;-.2785,-1.0282,.86;-2.8508,-.3388,1.3121;-4.2426,-.3026,1.4007;-5.0214,-.432,.249;-4.3958,-.5998,-.9873;-3.0027,-.6362,-1.0681;-2.2458,-.2346,2.2191;-4.723,-.1744,2.3757;-6.1132,-.4054,.3157;-4.9964,-.7058,-1.896;-2.5172,-.7676,-2.0407; Mem=100Gb NProcShared=24 Chk=Int5.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 Int5 wfx Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Int5.chk" Charge = -1 Multiplicity = 1 def2SVPP (5D, 7F) 330 A 310 A 310 560 330 69 69 1377.7512305164 35 35 35 1.00e+00 60 F 0.000000 1.441985 0.000000 2.489465 1.386552 0.000000 2.898614 2.426412 1.402657 0.000000 2.479819 2.768080 2.398316 1.397351 0.000000 1.453589 2.434691 2.809999 2.454482 1.399256 0.000000 2.162757 1.096138 2.159999 3.421314 3.864168 3.422128 0.000000 3.471588 2.149304 1.097436 2.167613 3.398292 3.907377 2.480734 0.000000 3.992797 3.422352 2.181331 1.094204 2.172259 3.442499 4.331333 2.514972 0.000000 3.462823 3.865823 3.395492 2.156678 1.097760 2.147490 4.961898 4.308930 2.493226 0.000000 2.550949 3.820129 4.297577 3.796178 2.488668 1.488931 4.701630 5.394997 4.660891 2.659865 0.000000 3.236099 4.580782 5.229898 4.855603 3.612283 2.548481 5.320388 6.305514 5.730909 3.754286 1.416626 0.000000 4.550278 5.933039 6.573387 6.102744 4.778871 3.813221 6.652313 7.659758 6.912809 4.702533 2.427853 1.399032 0.000000 5.221636 6.588221 7.114929 6.493445 5.109901 4.310837 7.374961 8.211668 7.216615 4.841222 2.822973 2.441233 1.396330 0.000000 4.842041 6.100173 6.475937 5.757154 4.398779 3.794178 6.959017 7.551041 6.411397 4.058232 2.448776 2.816318 2.408610 1.392467 0.000000 3.616915 4.782582 5.095728 4.400486 3.072129 2.493998 5.688543 6.164299 5.104389 2.885765 1.403294 2.420527 2.762691 2.406004 1.395245 0.000000 2.624249 3.772783 4.770539 4.948149 4.144293 2.924823 4.155214 5.702709 5.955873 4.746789 2.803116 2.115138 3.202713 4.407925 4.777114 4.116636 0.000000 5.292566 6.662085 7.370164 6.969338 5.690174 4.699802 7.300007 8.435152 7.786256 5.637469 3.418299 2.155939 1.093980 2.152179 3.395561 3.856623 3.447889 0.000000 6.290707 7.670765 8.208909 7.566516 6.177005 5.405388 8.435065 9.305454 8.258400 5.841716 3.917444 3.427010 2.161788 1.094552 2.165310 3.404700 5.302693 2.474513 0.000000 5.717931 6.906024 7.194279 6.404937 5.098056 4.656439 7.772699 8.237214 6.961271 4.646691 3.434606 3.910879 3.406840 2.165136 1.094615 2.162528 5.849838 4.305779 2.506399 0.000000 3.772713 4.706668 4.828932 4.061232 2.889729 2.669366 5.638108 5.829606 4.655471 2.666433 2.151001 3.408639 3.857611 3.397705 2.157130 1.094961 4.876149 4.951562 4.309976 2.484388 0.000000 1.264529 2.370776 3.639197 4.162765 3.647372 2.394519 2.601228 4.517923 5.256958 4.534773 2.907309 3.197732 4.361170 5.126573 4.965438 3.965181 2.151394 4.962948 6.117557 5.872929 4.309188 0.000000 3.175096 4.336571 5.096269 4.983770 4.012273 2.961286 4.907159 6.076141 5.893951 4.383118 2.532584 1.517919 2.546661 3.837434 4.333968 3.811008 1.104295 2.748776 4.707792 5.428471 4.681095 3.021595 0.000000 4.626419 5.731314 6.504613 6.399211 5.440368 4.458022 6.191398 7.434755 7.255744 5.698681 3.860847 2.561682 2.913597 4.305756 5.171998 4.977124 2.162189 2.507940 4.912161 6.237762 5.952544 4.295827 1.507040 0.000000 3.079730 3.978257 4.506842 4.316396 3.483039 2.742166 4.638739 5.435589 5.139879 3.855283 2.729900 2.135636 3.294373 4.472492 4.778896 4.060400 1.760149 3.587128 5.394043 5.848364 4.788993 3.314179 1.104869 2.147174 0.000000 5.633167 6.634172 7.198956 6.915342 5.962782 5.235266 7.181743 8.097469 7.628776 6.030055 4.623385 3.375824 3.514175 4.791393 5.720120 5.634508 3.405708 2.981527 5.268241 6.733044 6.608402 5.512124 2.532721 1.401183 2.701151 0.000000 6.951000 7.948016 8.550825 8.297917 7.356178 6.613713 8.424356 9.421979 8.994404 7.393435 5.935291 4.618824 4.487573 5.688241 6.779194 6.867200 4.570520 3.695316 5.949420 7.738603 7.880799 6.716454 3.818928 2.434865 4.066082 1.395124 0.000000 7.405235 8.455146 9.234729 9.133136 8.188837 7.267598 8.799701 10.105147 9.924448 8.332266 6.544726 5.155267 4.915262 6.120725 7.309828 7.473226 4.834174 3.981208 6.284899 8.261348 8.522040 6.936776 4.325952 2.819092 4.819132 2.418789 1.396375 0.000000 6.677901 7.774250 8.712719 8.757599 7.824751 6.736272 8.018678 9.590988 9.649931 8.103818 6.035851 4.665055 4.505286 5.750447 6.894387 6.997458 4.055195 3.634783 5.989923 7.868569 8.032126 6.020501 3.816292 2.434748 4.533001 2.782482 2.411324 1.395677 0.000000 5.292711 6.424577 7.388867 7.458131 6.529636 5.388092 6.701690 8.291766 8.388465 6.879527 4.751059 3.438441 3.537109 4.865373 5.856029 5.791984 2.676356 2.907170 5.314576 6.881913 6.787416 4.641060 2.528059 1.400524 3.360455 2.403521 2.782809 2.419025 1.395898 0.000000 5.564235 6.468762 6.829600 6.383521 5.452954 4.961721 7.132588 7.712058 6.981768 5.394808 4.441283 3.403369 3.671593 4.820591 5.581890 5.408024 3.737011 3.382527 5.367544 6.563256 6.304655 5.689118 2.733754 2.158556 2.519352 1.095297 2.159112 3.409510 3.877774 3.397125 0.000000 7.775801 8.713304 9.193428 8.841768 7.922489 7.327109 9.238913 10.037407 9.441548 7.854050 6.662315 5.410727 5.230613 6.323958 7.399042 7.529486 5.521685 4.465309 6.514931 8.307360 8.519411 7.652546 4.691344 3.422287 4.772828 2.159540 1.094424 2.162953 3.405543 3.877208 2.482916 0.000000 8.490819 9.526995 10.306976 10.206576 9.267047 8.359862 9.843021 11.160914 10.980337 9.383656 7.613121 6.215421 5.876430 7.007330 8.251382 8.497185 5.908088 4.883722 7.054310 9.161649 9.557818 7.994570 5.420113 3.913264 5.893065 3.411865 2.164981 1.094173 2.164522 3.412273 4.313881 2.495940 0.000000 7.334730 8.427768 9.460977 9.601673 8.688015 7.523682 8.568449 10.319338 10.535430 9.020524 6.821489 5.480730 5.257302 6.423302 7.586509 7.740491 4.746994 4.375114 6.580514 8.522399 8.768010 6.534455 4.687106 3.421856 5.473387 3.876836 3.405736 2.162483 1.094380 2.159854 4.972132 4.313259 2.495782 0.000000 4.928947 6.077428 7.182583 7.396043 6.511516 5.245647 6.239669 8.072237 8.397084 6.980196 4.675682 3.513241 3.710608 4.951393 5.828510 5.697639 2.453628 3.264580 5.448809 6.833946 6.635919 4.065666 2.725143 2.157050 3.673379 3.396520 3.877764 3.409783 2.160347 1.094957 4.301647 4.972165 4.314575 2.484234 0.000000 C19H15O(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 0 244.20269999999994 AuxInfo=1/0/N:1;2;3;4;5;6;11;12;13;14;15;16;23;24;26;27;28;29;30;22;7;8;9;10;17;18;19;20;21;25;31;32;33;34;35/rA:35nC0C0C0C0C0C0H0H0H0H0C0C0C0C0C0C0H0H0H0H0H0O0C0C0H0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3111,-1.0342,-.9078;3.3456,-2.0072,-.6578;4.1925,-1.9533,.4387;4.0789,-.9258,1.3868;3.0854,.037,1.1904;2.204,.0038,.1041;3.4458,-2.8088,-1.3987;4.961,-2.7267,.5638;4.7416,-.8794,2.2563;2.9752,.8481,1.9219;1.2006,1.0938,-.0442;-.1933,.8458,-.0919;-1.0738,1.9263,-.2128;-.6147,3.2437,-.2716;.753,3.496,-.2041;1.6408,2.4254,-.0928;-.3119,-1.1106,-.8871;-2.1505,1.736,-.2508;-1.3293,4.0674,-.3657;1.1327,4.5218,-.2463;2.7179,2.6184,-.0554;1.5694,-1.0875,-1.9305;-.6968,-.583,.0034;-2.1907,-.7443,.1183;-.2042,-1.0614,.869;-2.832,-.677,1.3624;-4.2177,-.8005,1.4662;-4.9915,-.994,.32;-4.3667,-1.0647,-.926;-2.9795,-.9416,-1.022;-2.2311,-.5234,2.2652;-4.6971,-.7473,2.4486;-6.0784,-1.0925,.3986;-4.963,-1.2197,-1.8304;-2.4947,-.9975,-2.0021; 0.5605497 0.2191457 0.1830362 1 -807.521330239 0.0000 PT317.200S 2021-11-19T15:24:37.000 GINC-C6625 UVIQOSKI 2021-11-19T00:00:00.000 0 Int5 wfx -1 1 Version=ES64L-G16RevC.01 HF=-807.5213302 S2=0. S2-1=0. S2A=0. RMSD=2.143e-09 PG=C01 [X(C19H15O1)] 0 2.2419799976 -1.3235464031 -0.8848624439 0 3.1569575311 -2.4015912254 -0.6020975742 0 3.9931566802 -2.4201336494 0.5037752541 0 3.9867889384 -1.3662658133 1.4293933942 0 3.1108427447 -0.301785772 1.2009434853 0 2.2426600485 -0.258561692 0.1044451172 0 3.1733846376 -3.225126991 -1.3253108777 0 4.6678103267 -3.2725298623 0.6542061687 0 4.6414532307 -1.3763044737 2.3060898526 0 3.0855644908 0.5320972474 1.9144401753 0 1.3706821892 0.9343595901 -0.0786094203 0 -0.0417994369 0.8444936944 -0.1390120108 0 -0.7929845942 2.0146685928 -0.2929700584 0 -0.1871118909 3.2701915799 -0.3724490662 0 1.1996440569 3.3677522425 -0.2927335165 0 1.9592653839 2.2063302424 -0.1485752241 0 -0.3729258939 -1.102582284 -0.8960182084 0 -1.8837920244 1.946503862 -0.340776666 0 -0.8027486298 4.1672221213 -0.4923278286 0 1.6934795825 4.342908702 -0.350852093 0 3.0509120677 2.2771617949 -0.1013508806 0 1.5095778891 -1.3147282295 -1.9156602449 0 -0.7047420182 -0.5159184506 -0.0212664438 0 -2.2084752322 -0.5048329228 0.0778994686 0 -0.2785095656 -1.028163069 0.8600205876 0 -2.8507885686 -0.3387793607 1.312068947 0 -4.2426209557 -0.3025836693 1.400742821 0 -5.0214294248 -0.4320336648 0.2489774412 0 -4.3957927042 -0.5997717168 -0.9872897333 0 -3.0027151749 -0.6362474671 -1.0681290827 0 -2.2457843475 -0.2346036914 2.2191487813 0 -4.7230292004 -0.1744486768 2.3757060897 0 -6.1132422031 -0.4054201923 0.3156879192 0 -4.9964112212 -0.7057812666 -1.8959627612 0 -2.5171687092 -0.7676331256 -2.0407103687