Gaussian 16 GINC-C203-7 UVIQOSKI cis-ts-45-s optimization ES64L-G16RevC.01 16-Jun-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 27 27 65 65 277 (5D, 7F) def2SVP 75 75 C1[X(C6H14Cl2MoO4)] C1[X(C6H14Cl2MoO4)] UB3PW91 def2SVP FTS #UB3PW91/Def2SVP OPT=(calcfc,TS,NOEIGEN) SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) POP=None 302.90779999999995 0 1 AuxInfo=1/1/N:3,7,1,19;11,15,2,21;24;27;23;26;25/E:2*(1,2);;;;;/CRV:2*3.3,4.1;;;;;/rA:27C3C3CHHHCHHHCHHHCHHHO1HO1HMoClO1OCl/rB:;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;;s2;;;s23;s23;s20s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g16.exe /opt/cesga/2020/software/Core/g16/c1/l1.exe "/mnt/lustre/scratch/nvme/SLURM/249539/uviqoski.ZV5DKNFxJD/Gau-605966.inp" -scrdir="/mnt/lustre/scratch/nvme/SLURM/249539/uviqoski.ZV5DKNFxJD/" Mem=211Gb NProcShared=64 Chk=cis-ts-45-s.chk #UB3PW91/Def2SVP OPT=(calcfc,TS,NOEIGEN) SCF=tight gfinput Integral(Su 1/5=1,10=4,11=1,18=20,26=6,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=10,25=1,30=1,70=2201,71=2,72=158,74=-6,75=-7,116=2,140=1/1,2,3 4//1 5/5=2,32=2,38=5,53=158/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=6/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=2205,71=1,72=158,74=-6,75=-7,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,32=2,38=5,53=158/2 7//1,2,3,16 1/5=1,11=1,18=20,26=6/3(-5) 2/9=110/2 99/9=1/99 cis-ts-45-s optimization Add virtual bond connecting atoms C2 and C1 Dist= 3.71D+00. Add virtual bond connecting atoms H22 and H4 Dist= 3.94D+00. Add virtual bond connecting atoms Mo23 and O19 Dist= 4.57D+00. Add virtual bond connecting atoms Mo23 and O21 Dist= 4.45D+00. Add virtual bond connecting atoms Mo23 and O26 Dist= 4.48D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 2 2 3 3 3 4 7 7 7 11 11 11 15 15 15 19 20 21 22 23 23 23 23 2 3 7 19 11 15 21 4 5 6 22 8 9 10 12 13 14 16 17 18 23 26 23 26 24 25 26 27 1.9628 1.5333 1.5278 1.24 1.5252 1.5309 1.2791 1.0988 1.1015 1.0992 2.0872 1.0999 1.0971 1.1006 1.1004 1.0996 1.0976 1.0976 1.0995 1.0991 2.4178 0.9676 2.3532 0.9668 2.3446 1.6796 2.3713 2.293 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 2 3 3 7 1 1 1 11 11 15 1 1 1 4 4 5 3 1 1 1 8 8 9 2 2 2 12 12 13 2 2 2 16 16 17 1 2 4 19 19 19 19 19 21 21 21 21 24 24 24 25 25 20 20 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 15 15 15 19 21 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 3 7 19 7 19 19 11 15 21 15 21 21 4 5 6 5 6 6 22 8 9 10 9 10 10 12 13 14 13 14 14 16 17 18 17 18 18 23 23 26 21 24 25 26 27 24 25 26 27 25 26 27 26 27 22 23 23 112.0327 113.5918 101.5884 109.1099 113.9863 106.3278 114.6832 112.5438 101.0219 109.7807 105.8702 112.5177 112.0678 108.8308 111.5551 109.2742 107.6369 107.3466 102.269 109.3952 111.3846 111.0727 107.8445 108.038 108.9931 110.5146 109.7222 111.9116 107.9401 108.6644 107.9707 112.0723 109.203 110.3173 108.1294 108.9023 108.1122 128.2242 127.1761 109.186 65.932 93.5809 146.7805 71.8528 106.2716 159.5125 95.1101 88.2101 95.5764 102.959 85.2169 89.9594 80.9456 102.3904 108.7635 116.6254 124.9019 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A58 A59 26 26 23 23 27 27 19 19 -1 -2 178.1244 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.7793 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 3 3 3 7 7 7 19 19 19 2 2 2 7 7 7 19 19 19 2 2 2 3 3 3 19 19 19 2 3 7 1 1 1 15 15 15 21 21 21 1 1 1 11 11 11 21 21 21 1 11 15 1 5 6 3 1 1 1 1 1 2 2 2 2 2 4 4 19 19 21 21 24 24 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 19 19 19 19 19 21 21 21 21 21 22 22 23 23 23 23 23 23 23 23 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 19 19 19 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 21 21 21 4 4 4 22 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 11 15 21 11 15 21 11 15 21 4 5 6 4 5 6 4 5 6 8 9 10 8 9 10 8 9 10 23 23 23 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 16 17 18 23 23 23 22 22 22 26 21 24 25 26 27 19 24 25 26 27 20 23 20 22 20 22 20 22 20 22 31.0985 157.5433 -82.2381 -93.104 33.3408 153.5594 153.1483 -80.4069 39.8117 47.0035 167.9729 -73.7711 173.6691 -65.3615 52.8945 -67.6578 53.3117 171.5676 177.5041 -63.3685 58.3303 51.7339 170.8613 -67.4399 -71.6198 47.5076 169.2064 -30.5269 90.1621 -149.591 59.4278 178.3427 -61.8243 -68.4289 50.486 170.319 169.8789 -71.2062 48.6268 47.6522 167.4399 -73.8751 176.6871 -63.5252 55.1598 -65.6875 54.1003 172.7853 -39.2112 -159.0579 81.026 76.6998 -44.0131 -160.2836 -126.755 13.5752 -166.5381 -46.1606 -82.763 102.4577 23.5684 23.2453 175.2044 94.4619 -81.7819 -69.3967 75.1036 133.4541 -8.5896 68.234 -73.8096 -131.1878 86.7686 -27.2298 -169.2734 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 294 A 277 A 487 294 1271.1771930787 27 1.00e+00 60 F Berny optimization. saddle point Step number 71 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03119 0.00034 0.00184 0.00195 0.00233 0.00279 0.00349 0.00365 0.00489 0.00635 0.00811 0.01422 0.02255 0.02605 0.03375 0.03632 0.03981 0.04054 0.04198 0.04246 0.04307 0.04394 0.04430 0.04499 0.04711 0.04992 0.05210 0.05630 0.05679 0.05973 0.06317 0.07034 0.07468 0.08262 0.08558 0.09679 0.09844 0.09959 0.10768 0.11187 0.11366 0.11535 0.11705 0.11779 0.11952 0.13079 0.13560 0.14189 0.14296 0.14428 0.15108 0.15490 0.15857 0.16625 0.26145 0.27614 0.29188 0.29552 0.33139 0.34089 0.34190 0.34250 0.34469 0.34477 0.34572 0.34676 0.34742 0.35070 0.35173 0.35251 0.49847 0.49980 0.53659 0.56694 0.68365 1.738019277e-10 -1.41262093e-08 Linear search 1 2 0.00013150 0.00000001 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 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 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 4.25928 2.82999 2.82948 2.46572 2.83410 2.83931 2.46113 2.07747 2.08829 2.07365 7.47708 2.08769 2.07278 2.07812 2.07833 2.08772 2.07321 2.07614 2.08720 2.07488 3.65396 1.82449 3.64565 1.83193 4.47394 3.12012 7.25453 4.42492 1.80265 1.86312 1.55420 2.06327 2.03912 2.03041 1.87245 1.78308 1.56147 2.05665 2.03247 2.04662 1.95015 1.85921 1.95912 1.85923 1.92154 1.91055 1.25704 1.89307 1.94970 1.94383 1.88279 1.86699 1.92423 1.94085 1.90751 1.94494 1.86789 1.91686 1.88324 1.94912 1.89379 1.95218 1.87653 1.91395 1.87508 2.29266 2.35587 1.15192 1.32120 1.51180 1.91983 0.99025 2.48706 2.70052 1.72892 2.05181 1.63568 1.81419 1.11331 1.56069 1.17317 1.87010 1.79102 1.44548 0.90768 3.47730 2.53529 0.65213 2.82620 -1.40075 -1.53541 0.63866 2.69489 2.70087 -1.40825 0.64799 0.75563 2.77945 -1.41286 2.80749 -1.45188 0.63899 -0.91566 1.10816 -3.08415 3.06425 -1.14604 1.01418 1.04475 3.11765 -1.00532 -1.51815 0.55475 2.71497 -0.77081 1.05179 -2.66035 0.99903 3.05738 -1.14599 -0.99843 1.05992 3.13973 2.71423 -1.51061 0.56921 0.91428 2.97958 -1.23826 2.96027 -1.25762 0.80773 -0.75702 1.30828 -2.90956 -0.57482 -2.47897 1.23034 1.25436 -0.76945 -2.83943 1.39917 0.55545 -2.90404 -1.09559 -1.84581 1.90208 0.29649 -0.52313 2.18957 0.98607 -2.20807 1.49131 0.26465 2.69593 -1.62905 1.86687 -2.45811 -1.76962 0.18859 0.32262 2.28082 -0.00000 0.00000 0.00000 -0.00002 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 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00003 0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00052 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 0.00000 -0.00017 -0.00002 0.00003 -0.00001 -0.00056 -0.00002 0.00000 0.00005 -0.00005 -0.00002 0.00002 0.00000 0.00004 -0.00001 -0.00001 0.00000 -0.00005 0.00003 0.00009 0.00002 -0.00005 -0.00003 -0.00002 0.00000 -0.00015 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00018 0.00001 0.00002 0.00003 0.00005 -0.00004 0.00004 0.00009 0.00002 -0.00005 -0.00012 0.00001 0.00002 -0.00009 0.00002 -0.00003 0.00020 0.00007 0.00001 0.00008 -0.00005 -0.00003 -0.00000 -0.00005 -0.00003 -0.00001 -0.00005 -0.00003 0.00000 -0.00031 -0.00029 -0.00031 -0.00025 -0.00024 -0.00025 -0.00025 -0.00023 -0.00025 0.00009 0.00008 0.00010 0.00006 0.00005 0.00007 0.00005 0.00004 0.00006 0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00003 -0.00007 -0.00004 -0.00005 -0.00002 0.00001 -0.00000 -0.00006 -0.00003 -0.00004 -0.00006 -0.00009 -0.00007 0.00006 0.00001 0.00004 -0.00008 -0.00001 0.00002 -0.00010 0.00003 -0.00005 0.00006 0.00005 0.00007 0.00013 0.00009 0.00023 -0.00011 0.00001 -0.00024 -0.00005 -0.00030 -0.00000 -0.00025 -0.00010 -0.00035 0.00006 0.00003 0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00052 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 0.00000 -0.00017 -0.00002 0.00003 -0.00001 -0.00056 -0.00002 0.00000 0.00005 -0.00005 -0.00002 0.00002 0.00000 0.00004 -0.00001 -0.00001 0.00000 -0.00005 0.00003 0.00009 0.00002 -0.00005 -0.00003 -0.00002 0.00000 -0.00015 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00018 0.00001 0.00002 0.00003 0.00005 -0.00004 0.00004 0.00009 0.00002 -0.00005 -0.00012 0.00001 0.00002 -0.00009 0.00002 -0.00003 0.00020 0.00007 0.00001 0.00008 -0.00005 -0.00003 -0.00000 -0.00005 -0.00003 -0.00001 -0.00005 -0.00003 0.00000 -0.00031 -0.00029 -0.00031 -0.00025 -0.00024 -0.00025 -0.00025 -0.00023 -0.00025 0.00009 0.00008 0.00010 0.00006 0.00005 0.00007 0.00005 0.00004 0.00006 0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00003 -0.00007 -0.00004 -0.00005 -0.00002 0.00001 -0.00000 -0.00006 -0.00003 -0.00004 -0.00006 -0.00009 -0.00007 0.00006 0.00001 0.00004 -0.00008 -0.00001 0.00002 -0.00010 0.00003 -0.00005 0.00006 0.00005 0.00007 0.00013 0.00009 0.00023 -0.00011 0.00001 -0.00024 -0.00005 -0.00030 -0.00000 -0.00025 -0.00010 -0.00035 4.25933 2.83002 2.82949 2.46571 2.83412 2.83933 2.46115 2.07746 2.08829 2.07365 7.47760 2.08769 2.07278 2.07812 2.07833 2.08772 2.07321 2.07614 2.08720 2.07488 3.65392 1.82449 3.64549 1.83191 4.47397 3.12011 7.25397 4.42491 1.80265 1.86317 1.55415 2.06325 2.03914 2.03042 1.87249 1.78307 1.56146 2.05665 2.03242 2.04665 1.95024 1.85922 1.95906 1.85920 1.92152 1.91055 1.25689 1.89307 1.94971 1.94384 1.88278 1.86698 1.92424 1.94085 1.90752 1.94494 1.86788 1.91686 1.88324 1.94913 1.89380 1.95218 1.87654 1.91393 1.87507 2.29269 2.35587 1.15175 1.32121 1.51182 1.91986 0.99030 2.48701 2.70056 1.72901 2.05183 1.63563 1.81407 1.11332 1.56071 1.17308 1.87012 1.79099 1.44568 0.90775 3.47732 2.53538 0.65208 2.82617 -1.40075 -1.53546 0.63863 2.69489 2.70082 -1.40828 0.64799 0.75533 2.77917 -1.41316 2.80723 -1.45211 0.63874 -0.91591 1.10793 -3.08440 3.06434 -1.14596 1.01428 1.04481 3.11770 -1.00525 -1.51810 0.55479 2.71503 -0.77080 1.05177 -2.66037 0.99900 3.05736 -1.14601 -0.99849 1.05987 3.13969 2.71419 -1.51064 0.56918 0.91421 2.97954 -1.23831 2.96025 -1.25761 0.80773 -0.75707 1.30825 -2.90960 -0.57487 -2.47906 1.23027 1.25442 -0.76944 -2.83939 1.39910 0.55544 -2.90402 -1.09570 -1.84578 1.90203 0.29655 -0.52308 2.18965 0.98620 -2.20798 1.49154 0.26454 2.69594 -1.62929 1.86682 -2.45841 -1.76962 0.18833 0.32252 2.28047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.000704 0.000132 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.976258e-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 1 1 1 1 2 2 2 3 3 3 4 7 7 7 11 11 11 15 15 15 19 20 21 22 23 23 23 23 2 3 7 19 11 15 21 4 5 6 22 8 9 10 12 13 14 16 17 18 23 26 23 26 24 25 26 27 2.2539 1.4976 1.4973 1.3048 1.4997 1.5025 1.3024 1.0993 1.1051 1.0973 3.9567 1.1048 1.0969 1.0997 1.0998 1.1048 1.0971 1.0986 1.1045 1.098 1.9336 0.9655 1.9292 0.9694 2.3675 1.6511 3.8389 2.3416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 2 3 3 7 1 1 1 11 11 15 1 1 1 4 4 5 3 1 1 1 8 8 9 2 2 2 12 12 13 2 2 2 16 16 17 1 2 4 19 19 19 19 19 21 21 21 21 24 24 24 25 25 20 20 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 15 15 15 19 21 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 3 7 19 7 19 19 11 15 21 15 21 21 4 5 6 5 6 6 22 8 9 10 9 10 10 12 13 14 13 14 14 16 17 18 17 18 18 23 23 26 21 24 25 26 27 24 25 26 27 25 26 27 26 27 22 23 23 103.2841 106.7489 89.0492 118.2168 116.8332 116.3342 107.2836 102.1627 89.4657 117.8375 116.4519 117.2625 111.7351 106.5247 112.249 106.526 110.0963 109.4665 72.023 108.4648 111.7097 111.3733 107.8759 106.9707 110.2505 111.2027 109.2926 111.4371 107.0219 109.8279 107.9015 111.6764 108.5062 111.8519 107.517 109.661 107.4343 131.3596 134.9812 66.0003 75.6989 86.6198 109.9983 56.737 142.4978 154.7284 99.06 117.5598 93.7173 103.9457 63.7881 89.421 67.2179 107.1489 102.618 82.8197 52.0064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A58 26 23 27 19 -1 199.2348 -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 3 3 3 7 7 7 19 19 19 2 2 2 7 7 7 19 19 19 2 2 2 3 3 3 19 19 19 2 3 7 1 1 1 15 15 15 21 21 21 1 1 1 11 11 11 21 21 21 1 11 15 1 5 6 3 1 1 1 1 1 2 2 2 2 2 4 4 19 19 21 21 24 24 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 19 19 19 19 19 21 21 21 21 21 22 22 23 23 23 23 23 23 23 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 19 19 19 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 21 21 21 4 4 4 22 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 11 15 21 11 15 21 11 15 21 4 5 6 4 5 6 4 5 6 8 9 10 8 9 10 8 9 10 23 23 23 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 16 17 18 23 23 23 22 22 22 26 21 24 25 26 27 19 24 25 26 27 20 23 20 22 20 22 20 22 20 37.3645 161.9293 -80.257 -87.9724 36.5925 154.4061 154.7484 -80.6868 37.1268 43.2946 159.251 -80.9509 160.8571 -83.1865 36.6116 -52.4633 63.4931 -176.7088 175.5686 -65.6631 58.1085 59.8597 178.6281 -57.6004 -86.9835 31.7848 155.5563 -44.1641 60.2629 -152.427 57.2403 175.1752 -65.6603 -57.206 60.7289 179.8934 155.5138 -86.5513 32.6132 52.3843 170.7173 -70.9471 169.611 -72.0561 46.2796 -43.3739 74.959 -166.7053 -32.9346 -142.0345 70.4933 71.8693 -44.0863 -162.6874 80.1666 31.8247 -166.3892 -62.773 -105.7571 108.9813 16.9874 -29.9731 125.4533 56.4975 -126.5133 85.4459 15.1635 154.4655 -93.3378 106.9639 -140.8394 -101.3916 10.8052 18.4846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 302.90779999999995 AuxInfo=1/1/N:3,7,1,19;11,15,2,21;24;27;23;26;25/E:2*(1,2);;;;;/CRV:2*3.3,4.1;;;;;/rA:27C3C3CHHHCHHHCHHHCHHHO1HO1HMoClO1OCl/rB:;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;;s2;;;s23;s23;s20s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.962800 0.000000 1.533320 2.908896 0.000000 2.196461 3.002662 1.098808 0.000000 2.157433 3.872848 1.101451 1.794318 0.000000 2.190380 3.234715 1.099205 1.774127 1.772964 0.000000 1.527808 2.930378 2.493817 3.468086 2.761050 2.699830 0.000000 2.158708 3.900709 2.655156 3.709870 2.465952 2.892945 1.099886 0.000000 2.181779 3.161361 3.459663 4.336581 3.714199 3.757708 1.097099 1.775645 0.000000 2.180550 3.112819 2.809856 3.782642 3.238404 2.569481 1.100631 1.780684 1.789131 0.000000 2.946023 1.525184 3.263061 3.181020 4.358363 3.155441 3.795077 4.721243 4.253109 3.570031 0.000000 3.135086 2.171066 3.369228 3.558600 4.413657 2.938588 3.573774 4.477675 4.099674 3.042827 1.100445 0.000000 3.913969 2.160393 4.338488 4.160852 5.432499 4.245295 4.720576 5.708412 5.019267 4.473619 1.099628 1.779220 0.000000 3.176402 2.186369 3.006602 2.615206 4.087747 2.901402 4.252611 5.019328 4.887221 4.094312 1.097562 1.785686 1.777235 0.000000 2.915557 1.530940 4.183231 4.468260 5.039749 4.423369 3.262674 4.338148 3.004841 3.368291 2.500073 2.818786 2.660523 3.467116 0.000000 3.017369 2.193451 4.479338 4.843592 5.162541 4.895859 3.212462 4.190767 2.649604 3.593216 3.472491 3.801531 3.705974 4.339949 1.097553 0.000000 3.877585 2.158722 5.037148 5.147061 5.957113 5.261282 4.355415 5.430205 4.085661 4.407034 2.758859 3.235741 2.463288 3.715460 1.099530 1.778935 0.000000 3.226975 2.172597 4.406312 4.866819 5.246868 4.406044 3.131839 4.221530 2.877047 2.917152 2.707504 2.579390 2.908401 3.763465 1.099063 1.787211 1.779964 0.000000 1.239954 2.523463 2.331167 2.728887 2.585531 3.252609 2.221901 2.595914 2.449374 3.167698 3.809894 4.208995 4.639835 4.006271 3.276539 3.007003 4.157821 3.843749 0.000000 3.978910 4.353173 3.565137 2.703973 3.759909 4.464240 5.431150 5.623429 5.973549 6.071353 4.868882 5.665294 5.492080 4.260389 5.684824 5.791815 6.084197 6.478239 3.601464 0.000000 2.539393 1.279056 3.294985 3.016797 4.171233 3.883559 3.824909 4.654549 4.015638 4.224459 2.242565 3.191049 2.609451 2.472560 2.340852 2.713213 2.590640 3.262845 2.596685 3.497452 0.000000 3.055016 4.117623 2.557049 2.087200 2.413117 3.577225 4.311071 4.285524 4.923394 5.042097 4.821761 5.388800 5.670025 4.364236 5.401463 5.395041 6.059393 6.043182 2.649484 1.572508 3.639919 0.000000 3.330640 3.288060 4.107315 3.841126 4.475754 5.083290 4.536652 5.009380 4.521482 5.371543 4.530860 5.370526 4.956623 4.592466 3.936384 3.602227 4.278441 4.926051 2.417800 2.935234 2.353243 3.030054 0.000000 4.685796 5.338865 5.342165 5.250837 5.226169 6.423034 5.531439 5.599920 5.396078 6.572316 6.673156 7.374569 7.220259 6.700428 5.828442 5.192365 6.315637 6.701127 3.471455 3.959509 4.622957 3.650483 2.344597 0.000000 4.650070 4.238590 5.100195 4.497600 5.532355 6.024079 6.016807 6.508901 6.104154 6.746241 5.126981 6.129549 5.343103 4.959609 5.009548 4.879807 5.057416 6.059546 3.932096 2.720745 3.010465 3.611196 1.679598 3.175593 0.000000 3.385034 4.043144 3.181411 2.572454 3.257258 4.204815 4.759953 4.893908 5.233048 5.516549 4.817105 5.547459 5.523155 4.383748 5.275167 5.238913 5.793588 6.057101 2.810217 0.967575 3.288174 0.966831 2.371270 3.192630 2.681495 0.000000 4.622601 4.098444 5.842044 5.799982 6.282150 6.682544 5.372306 6.008924 4.886356 6.153787 5.459437 6.227387 5.573610 5.904120 3.854668 3.144038 3.899622 4.851757 3.769637 5.197903 3.441530 5.256588 2.292966 3.278292 3.119533 4.659197 0.000000 C6H14Cl2MoO4 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 0 302.90779999999995 AuxInfo=1/1/N:3,7,1,19;11,15,2,21;24;27;23;26;25/E:2*(1,2);;;;;/CRV:2*3.3,4.1;;;;;/rA:27C3C3CHHHCHHHCHHHCHHHO1HO1HMoClO1OCl/rB:;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;;s2;;;s23;s23;s20s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6750081 0.3685592 0.3253263 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.90779999999995 AuxInfo=1/1/N:3,7,1,19;11,15,2,21;24;27;23;26;25/E:2*(1,2);;;;;/CRV:2*3.3,4-1;;;;;/rA:27C3C3CHHHCHHHCHHHCHHHOHOHMoClO1OCl/rB:;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;;s2;;s19s21;s23;s23;s20s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.253911 0.000000 1.497565 2.978926 0.000000 2.161157 2.909080 1.099348 0.000000 2.098882 3.963416 1.105075 1.766605 0.000000 2.165933 3.324473 1.097330 1.800471 1.798209 0.000000 1.497295 3.044187 2.570010 3.486387 2.980088 2.736894 0.000000 2.123720 4.061977 2.824908 3.868988 2.832316 2.967728 1.104756 0.000000 2.158708 3.224823 3.505196 4.301190 3.902201 3.782780 1.096867 1.779754 0.000000 2.156706 3.140351 2.851985 3.747964 3.448205 2.594007 1.099695 1.771730 1.802069 0.000000 3.055800 1.499742 3.181310 3.012428 4.284070 3.081886 3.710000 4.662927 4.153111 3.384776 0.000000 3.144059 2.156822 3.263161 3.412624 4.336386 2.849011 3.380795 4.284730 3.899374 2.758514 1.099803 0.000000 4.076083 2.136491 4.268206 3.992640 5.367055 4.158549 4.662083 5.667965 4.956696 4.287371 1.104776 1.772419 0.000000 3.235681 2.157669 2.869695 2.417274 3.925083 2.767173 4.155318 4.959551 4.779666 3.902726 1.097095 1.797700 1.780244 0.000000 2.960509 1.502499 4.104465 4.272955 4.989793 4.393701 3.137377 4.223100 2.822630 3.229967 2.571228 2.845402 2.843238 3.506243 0.000000 2.971611 2.164244 4.329721 4.563320 5.037463 4.810935 3.102243 4.077013 2.513117 3.517720 3.502798 3.796943 3.869906 4.311849 1.098644 0.000000 3.990737 2.128592 5.025258 5.032123 5.957146 5.289285 4.235733 5.324959 3.880364 4.245441 2.918864 3.333789 2.760670 3.878385 1.104500 1.776910 0.000000 3.181260 2.165901 4.297469 4.672786 5.181108 4.353847 2.874862 3.947795 2.544070 2.676197 2.783721 2.618051 3.089100 3.807601 1.097977 1.795631 1.775434 0.000000 1.304801 2.585541 2.389410 2.677297 2.672283 3.317888 2.382796 2.867421 2.557263 3.275905 3.781927 4.136797 4.660844 3.950936 3.120195 2.742056 4.045029 3.658377 0.000000 4.157380 5.754774 3.748766 3.687340 2.950846 4.682860 5.195622 4.935078 5.725117 6.017092 6.478304 6.868114 7.425782 6.041226 6.696637 6.371066 7.540830 7.219121 3.659232 0.000000 2.592593 1.302371 3.140801 2.724168 3.959310 3.797964 3.777040 4.652182 3.944311 4.137223 2.384430 3.275025 2.877169 2.559503 2.397161 2.634143 2.794411 3.311190 2.370168 5.104760 0.000000 3.609465 5.312529 3.765508 3.956701 3.097696 4.764105 4.436241 4.176344 4.729327 5.417074 6.303998 6.644398 7.244250 6.121180 5.955422 5.434436 6.837635 6.457309 2.846239 1.510243 4.757242 0.000000 2.962353 2.995006 3.547639 3.182289 3.870444 4.544706 4.230923 4.794911 4.294390 4.983440 4.203633 4.962964 4.802523 4.194703 3.698681 3.337375 4.210258 4.614431 1.933593 3.839662 1.929198 3.330977 0.000000 4.254324 5.016420 4.997609 4.944532 4.855938 6.062196 5.120837 5.315703 4.938314 6.135705 6.356899 6.940244 7.022177 6.420940 5.284993 4.504808 5.875591 6.066954 2.967161 3.657238 4.193735 2.594575 2.367506 0.000000 3.642610 3.862713 3.532361 2.806473 3.676040 4.524605 5.100951 5.508975 5.455229 5.758533 4.641133 5.452872 5.274819 4.225151 4.957923 4.819812 5.449324 5.810805 2.940843 3.154147 2.729668 3.345438 1.651097 3.196147 0.000000 3.666987 5.510889 3.456860 3.670839 2.589998 4.368730 4.505617 4.133926 5.001196 5.381450 6.305191 6.578749 7.301186 5.998913 6.310285 5.928029 7.232093 6.734994 3.214571 0.965477 5.031142 0.969418 3.838931 3.509082 3.543258 0.000000 5.055073 4.228459 5.760218 5.267912 6.194714 6.662794 6.138844 6.847924 5.918876 6.807043 5.411737 6.333814 5.571320 5.552888 4.488173 4.066130 4.448136 5.571152 4.050377 5.846662 3.128978 5.311931 2.341569 3.313002 3.238671 5.963537 0.000000 C6H14Cl2MoO4 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 0 302.90779999999995 AuxInfo=1/1/N:3,7,1,19;11,15,2,21;24;27;23;26;25/E:2*(1,2);;;;;/CRV:2*3.3,4-1;;;;;/rA:27C3C3CHHHCHHHCHHHCHHHOHOHMoClO1OCl/rB:;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;;s2;;s19s21;s23;s23;s20s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5847736 0.4304117 0.3149569 -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=1554480456. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 78 vectors produced by pass 0 Test12= 3.28D-14 1.19D-09 XBig12= 6.54D-01 3.80D-01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 3.28D-14 1.19D-09 XBig12= 5.40D-01 1.33D-01. 78 vectors produced by pass 2 Test12= 3.28D-14 1.19D-09 XBig12= 7.38D-03 6.81D-03. 78 vectors produced by pass 3 Test12= 3.28D-14 1.19D-09 XBig12= 5.37D-05 9.47D-04. 78 vectors produced by pass 4 Test12= 3.28D-14 1.19D-09 XBig12= 2.43D-07 6.90D-05. 78 vectors produced by pass 5 Test12= 3.28D-14 1.19D-09 XBig12= 5.13D-10 2.49D-06. 21 vectors produced by pass 6 Test12= 3.28D-14 1.19D-09 XBig12= 6.64D-13 5.47D-08. 2 vectors produced by pass 7 Test12= 3.28D-14 1.19D-09 XBig12= 7.54D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 491 with 84 vectors. End of Minotr F.D. properties file 721 does not exist. 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 6 6 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 8 1 8 1 42 17 8 8 17 0.051161992 -0.023927334 -0.024334150 0.024102859 0.020435025 0.025428405 0.012993704 0.007670321 0.020533184 0.000291722 -0.000113158 0.000498774 -0.001779942 0.002542728 -0.001814211 0.000687295 -0.001122970 0.001324930 0.027754117 0.019478553 0.006378866 -0.002033376 -0.001639802 0.002562963 -0.000966082 0.000958577 0.000898084 0.002612849 0.000141665 -0.003919670 0.019641817 -0.013420185 -0.014406195 0.003688620 0.000120064 0.002406455 -0.001797395 0.001408688 -0.000896843 -0.001318202 -0.000931404 -0.000655890 0.003652105 -0.009615480 -0.023703286 -0.001321482 0.000700587 -0.001008226 -0.000970053 -0.003147790 0.002511268 -0.000176990 0.000953978 -0.001774379 -0.122013727 0.021850905 0.018042716 0.000854125 -0.000979226 -0.001238909 -0.093760599 -0.022348545 -0.001888974 0.000348896 0.003414206 -0.000021001 0.050086725 -0.005396498 0.017590389 0.009937445 0.002015697 0.006511021 0.021209297 -0.002052895 -0.031202177 -0.007624088 0.005804455 0.001850023 0.004738366 -0.002800161 0.000326830 0.122013727 0.021762249 -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 -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 -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 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 8 -1525.83666110 -0.0000 PT156311.700S 2022-06-16T12:05:41.000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -1525.8366611 0. 0. 0. 5.423E-9 2.788E-5 C01 [X(C6H14Cl2Mo1O4)] -3.6262282 0.056568 0.9720169 -0.000015910 0.000016957 -0.000019064 -0.000001855 -0.000014783 0.000025082 -0.000010114 -0.000009958 -0.000028936 0.000000592 -0.000036091 -0.000034177 -0.000007312 -0.000004145 -0.000052111 -0.000004464 -0.000014393 -0.000042569 -0.000002379 0.000036303 -0.000013253 -0.000006341 0.000048664 -0.000033310 -0.000001333 0.000050930 0.000005650 -0.000002483 0.000027760 -0.000010178 0.000004459 -0.000035797 0.000026721 0.000002979 -0.000023481 0.000015954 0.000007983 -0.000045595 0.000042930 0.000003300 -0.000050469 0.000007495 0.000008809 0.000013590 0.000046930 0.000004995 0.000025841 0.000047472 0.000010208 0.000001011 0.000071133 0.000004561 0.000022101 0.000045689 0.000016334 0.000013825 0.000003355 -0.000012900 -0.000003126 -0.000072237 -0.000015345 -0.000026459 0.000025239 -0.000000503 0.000016677 -0.000041560 0.000022276 -0.000008351 0.000017603 -0.000001826 0.000026020 0.000002261 -0.000002224 -0.000035012 -0.000020540 -0.000011942 0.000027156 -0.000069520 0.000010435 -0.000019175 0.000053942 302.90779999999995 AuxInfo=1/1/N:3,7,1,19;11,15,2,21;24;27;23;26;25/E:2*(1,2);;;;;/CRV:2*3.3,4-1;;;;;/rA:27C3C3CHHHCHHHCHHHCHHHOHOHMoClO1OCl/rB:;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;;s2;;s19s21;s23;s23;s20s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-C203-7 UVIQOSKI cis-ts-45-s frequency and population ES64L-G16RevC.01 16-Jun-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 75 C1[X(C6H14Cl2MoO4)] UB3PW91 def2SVP Freq #UB3PW91/Def2SVP Freq=NoRaman SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) geom=check guess=read POP=None 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.90779999999995 AuxInfo=1/1/N:3,7,1,19;11,15,2,21;24;27;23;26;25/E:2*(1,2);;;;;/CRV:2*3.3,4-1;;;;;/rA:27C3C3CHHHCHHHCHHHCHHHOHOHMoClO1OCl/rB:;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;;s2;;s19s21;s23;s23;s20s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cis-ts-45-s.chk #UB3PW91/Def2SVP Freq=NoRaman SCF=tight gfinput Integral(SuperFineGrid 1/10=4,29=2,30=1,38=1/1,3 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,71=2,72=158,74=-6,75=-7,116=2,140=1/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158,98=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 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 cis-ts-45-s frequency and population Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cis-ts-45-s.chk" Charge = 0 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 1 1 1 1 2 2 2 3 3 3 4 7 7 7 11 11 11 15 15 15 19 20 21 22 23 23 23 23 2 3 7 19 11 15 21 4 5 6 22 8 9 10 12 13 14 16 17 18 23 26 23 26 24 25 26 27 2.2539 1.4976 1.4973 1.3048 1.4997 1.5025 1.3024 1.0993 1.1051 1.0973 3.9567 1.1048 1.0969 1.0997 1.0998 1.1048 1.0971 1.0986 1.1045 1.098 1.9336 0.9655 1.9292 0.9694 2.3675 1.6511 3.8389 2.3416 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 2 3 3 7 1 1 1 11 11 15 1 1 1 4 4 5 3 1 1 1 8 8 9 2 2 2 12 12 13 2 2 2 16 16 17 1 2 4 19 19 19 19 19 21 21 21 21 24 24 24 25 25 20 20 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 15 15 15 19 21 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 3 7 19 7 19 19 11 15 21 15 21 21 4 5 6 5 6 6 22 8 9 10 9 10 10 12 13 14 13 14 14 16 17 18 17 18 18 23 23 26 21 24 25 26 27 24 25 26 27 25 26 27 26 27 22 23 23 103.2841 106.7489 89.0492 118.2168 116.8332 116.3342 107.2836 102.1627 89.4657 117.8375 116.4519 117.2625 111.7351 106.5247 112.249 106.526 110.0963 109.4665 72.023 108.4648 111.7097 111.3733 107.8759 106.9707 110.2505 111.2027 109.2926 111.4371 107.0219 109.8279 107.9015 111.6764 108.5062 111.8519 107.517 109.661 107.4343 131.3596 134.9812 66.0003 75.6989 86.6198 109.9983 56.737 142.4978 154.7284 99.06 117.5598 93.7173 103.9457 63.7881 89.421 67.2179 107.1489 102.618 82.8197 52.0064 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A58 A59 26 26 23 23 27 27 19 19 -1 -2 199.2348 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 145.2615 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 3 3 3 7 7 7 19 19 19 2 2 2 7 7 7 19 19 19 2 2 2 3 3 3 19 19 19 2 3 7 1 1 1 15 15 15 21 21 21 1 1 1 11 11 11 21 21 21 1 11 15 1 5 6 3 1 1 1 1 1 2 2 2 2 2 4 4 19 19 21 21 24 24 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 19 19 19 19 19 21 21 21 21 21 22 22 23 23 23 23 23 23 23 23 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 19 19 19 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 21 21 21 4 4 4 22 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 11 15 21 11 15 21 11 15 21 4 5 6 4 5 6 4 5 6 8 9 10 8 9 10 8 9 10 23 23 23 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 16 17 18 23 23 23 22 22 22 26 21 24 25 26 27 19 24 25 26 27 20 23 20 22 20 22 20 22 20 22 37.3645 161.9293 -80.257 -87.9724 36.5925 154.4061 154.7484 -80.6868 37.1268 43.2946 159.251 -80.9509 160.8571 -83.1865 36.6116 -52.4633 63.4931 -176.7088 175.5686 -65.6631 58.1085 59.8597 178.6281 -57.6004 -86.9835 31.7848 155.5563 -44.1641 60.2629 -152.427 57.2403 175.1752 -65.6603 -57.206 60.7289 179.8934 155.5138 -86.5513 32.6132 52.3843 170.7173 -70.9471 169.611 -72.0561 46.2796 -43.3739 74.959 -166.7053 -32.9346 -142.0345 70.4933 71.8693 -44.0863 -162.6874 80.1666 31.8247 -166.3892 -62.773 -105.7571 108.9813 16.9874 -29.9731 125.4533 56.4975 -126.5133 85.4459 15.1635 154.4655 -93.3378 106.9639 -140.8394 -101.3916 10.8052 18.4846 130.6813 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.01476 0.00093 0.00148 0.00181 0.00185 0.00191 0.00241 0.00260 0.00339 0.00351 0.00556 0.00584 0.01179 0.02182 0.02594 0.02796 0.03631 0.03827 0.03905 0.04030 0.04035 0.04131 0.04278 0.04296 0.04452 0.04543 0.05215 0.05490 0.05758 0.06200 0.06895 0.07324 0.07658 0.07984 0.08544 0.08963 0.09221 0.09643 0.10326 0.11493 0.11746 0.11861 0.12027 0.12517 0.12901 0.13309 0.13457 0.13559 0.14258 0.14686 0.15117 0.16143 0.16452 0.18413 0.29240 0.30078 0.31204 0.31698 0.33373 0.33507 0.33547 0.33611 0.33649 0.34602 0.34615 0.34807 0.35065 0.35168 0.35320 0.35386 0.43313 0.49513 0.50913 0.54102 0.59498 Angle between quadratic step and forces= 75.97 degrees. 1 2 0.00028149 0.00000020 0.00000022 0.00000001 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 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 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 4.25928 2.82999 2.82948 2.46572 2.83410 2.83931 2.46113 2.07747 2.08829 2.07365 7.47708 2.08769 2.07278 2.07812 2.07833 2.08772 2.07321 2.07614 2.08720 2.07488 3.65396 1.82449 3.64565 1.83193 4.47394 3.12012 7.25453 4.42492 1.80265 1.86312 1.55420 2.06327 2.03912 2.03041 1.87245 1.78308 1.56147 2.05665 2.03247 2.04662 1.95015 1.85921 1.95912 1.85923 1.92154 1.91055 1.25704 1.89307 1.94970 1.94383 1.88279 1.86699 1.92423 1.94085 1.90751 1.94494 1.86789 1.91686 1.88324 1.94912 1.89379 1.95218 1.87653 1.91395 1.87508 2.29266 2.35587 1.15192 1.32120 1.51180 1.91983 0.99025 2.48706 2.70052 1.72892 2.05181 1.63568 1.81419 1.11331 1.56069 1.17317 1.87010 1.79102 1.44548 0.90768 3.47730 2.53529 0.65213 2.82620 -1.40075 -1.53541 0.63866 2.69489 2.70087 -1.40825 0.64799 0.75563 2.77945 -1.41286 2.80749 -1.45188 0.63899 -0.91566 1.10816 -3.08415 3.06425 -1.14604 1.01418 1.04475 3.11765 -1.00532 -1.51815 0.55475 2.71497 -0.77081 1.05179 -2.66035 0.99903 3.05738 -1.14599 -0.99843 1.05992 3.13973 2.71423 -1.51061 0.56921 0.91428 2.97958 -1.23826 2.96027 -1.25762 0.80773 -0.75702 1.30828 -2.90956 -0.57482 -2.47897 1.23034 1.25436 -0.76945 -2.83943 1.39917 0.55545 -2.90404 -1.09559 -1.84581 1.90208 0.29649 -0.52313 2.18957 0.98607 -2.20807 1.49131 0.26465 2.69593 -1.62905 1.86687 -2.45811 -1.76962 0.18859 0.32262 2.28082 -0.00000 0.00000 0.00000 -0.00002 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 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00002 -0.00002 -0.00000 0.00000 -0.00117 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 -0.00000 -0.00014 -0.00001 0.00004 -0.00002 -0.00158 -0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00002 0.00002 -0.00000 -0.00003 0.00000 0.00004 0.00002 -0.00004 -0.00004 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00004 0.00004 0.00019 0.00001 0.00001 -0.00004 0.00003 0.00002 -0.00002 0.00008 0.00003 -0.00003 -0.00005 0.00003 -0.00000 -0.00010 0.00003 -0.00000 0.00147 -0.00048 0.00005 0.00004 -0.00012 -0.00011 -0.00010 -0.00013 -0.00012 -0.00011 -0.00012 -0.00011 -0.00010 -0.00020 -0.00021 -0.00020 -0.00016 -0.00017 -0.00016 -0.00017 -0.00019 -0.00018 0.00023 0.00021 0.00023 0.00020 0.00018 0.00021 0.00022 0.00020 0.00022 0.00002 0.00002 -0.00000 -0.00010 -0.00010 -0.00009 -0.00012 -0.00012 -0.00011 -0.00007 -0.00008 -0.00007 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00005 -0.00004 -0.00004 0.00014 0.00013 0.00017 -0.00013 -0.00016 -0.00016 -0.00020 0.00004 -0.00001 -0.00006 0.00002 -0.00002 -0.00013 -0.00024 -0.00019 -0.00012 -0.00016 0.00174 -0.00003 0.00097 -0.00013 0.00097 -0.00012 0.00095 -0.00014 0.00094 -0.00016 -0.00000 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00002 -0.00002 -0.00000 0.00000 -0.00117 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 -0.00000 -0.00014 -0.00001 0.00004 -0.00002 -0.00158 -0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00002 0.00002 -0.00000 -0.00003 0.00000 0.00004 0.00002 -0.00004 -0.00004 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00004 0.00004 0.00019 0.00001 0.00001 -0.00004 0.00003 0.00002 -0.00002 0.00008 0.00003 -0.00003 -0.00005 0.00003 -0.00000 -0.00010 0.00003 -0.00000 0.00147 -0.00048 0.00005 0.00004 -0.00012 -0.00011 -0.00010 -0.00013 -0.00012 -0.00011 -0.00012 -0.00011 -0.00010 -0.00020 -0.00021 -0.00020 -0.00016 -0.00017 -0.00016 -0.00017 -0.00019 -0.00018 0.00023 0.00021 0.00023 0.00020 0.00018 0.00021 0.00022 0.00020 0.00022 0.00002 0.00002 -0.00000 -0.00010 -0.00010 -0.00009 -0.00012 -0.00012 -0.00011 -0.00007 -0.00008 -0.00007 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00005 -0.00004 -0.00004 0.00014 0.00013 0.00017 -0.00013 -0.00016 -0.00016 -0.00020 0.00004 -0.00001 -0.00006 0.00002 -0.00002 -0.00013 -0.00024 -0.00019 -0.00012 -0.00016 0.00174 -0.00003 0.00097 -0.00013 0.00097 -0.00012 0.00095 -0.00014 0.00094 -0.00016 4.25927 2.83000 2.82949 2.46568 2.83411 2.83932 2.46114 2.07745 2.08829 2.07365 7.47591 2.08769 2.07278 2.07812 2.07833 2.08772 2.07321 2.07614 2.08720 2.07488 3.65392 1.82448 3.64552 1.83192 4.47398 3.12010 7.25294 4.42492 1.80265 1.86315 1.55418 2.06326 2.03913 2.03041 1.87246 1.78309 1.56149 2.05665 2.03244 2.04662 1.95019 1.85923 1.95907 1.85918 1.92155 1.91057 1.25703 1.89306 1.94971 1.94384 1.88277 1.86699 1.92424 1.94085 1.90752 1.94495 1.86788 1.91686 1.88324 1.94911 1.89380 1.95218 1.87654 1.91394 1.87508 2.29270 2.35590 1.15212 1.32120 1.51182 1.91979 0.99027 2.48707 2.70050 1.72901 2.05184 1.63564 1.81414 1.11334 1.56069 1.17307 1.87013 1.79102 1.44695 0.90720 3.47735 2.53533 0.65201 2.82609 -1.40085 -1.53554 0.63854 2.69478 2.70075 -1.40836 0.64788 0.75544 2.77924 -1.41306 2.80733 -1.45205 0.63883 -0.91583 1.10797 -3.08433 3.06448 -1.14583 1.01441 1.04495 3.11783 -1.00511 -1.51793 0.55495 2.71519 -0.77079 1.05180 -2.66035 0.99893 3.05729 -1.14608 -0.99855 1.05980 3.13962 2.71415 -1.51068 0.56914 0.91426 2.97957 -1.23827 2.96027 -1.25760 0.80775 -0.75707 1.30824 -2.90960 -0.57467 -2.47884 1.23051 1.25422 -0.76961 -2.83959 1.39897 0.55548 -2.90405 -1.09566 -1.84579 1.90206 0.29636 -0.52337 2.18938 0.98595 -2.20823 1.49305 0.26462 2.69690 -1.62918 1.86785 -2.45824 -1.76866 0.18844 0.32356 2.28066 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.001586 0.000281 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.698039e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 2 2 3 3 3 4 7 7 7 11 11 11 15 15 15 19 20 21 22 23 23 23 23 2 3 7 19 11 15 21 4 5 6 22 8 9 10 12 13 14 16 17 18 23 26 23 26 24 25 26 27 2.2539 1.4976 1.4973 1.3048 1.4997 1.5025 1.3024 1.0993 1.1051 1.0973 3.9567 1.1048 1.0969 1.0997 1.0998 1.1048 1.0971 1.0986 1.1045 1.098 1.9336 0.9655 1.9292 0.9694 2.3675 1.6511 3.8389 2.3416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 2 3 3 7 1 1 1 11 11 15 1 1 1 4 4 5 3 1 1 1 8 8 9 2 2 2 12 12 13 2 2 2 16 16 17 1 2 4 19 19 19 19 19 21 21 21 21 24 24 24 25 25 20 20 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 15 15 15 19 21 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 3 7 19 7 19 19 11 15 21 15 21 21 4 5 6 5 6 6 22 8 9 10 9 10 10 12 13 14 13 14 14 16 17 18 17 18 18 23 23 26 21 24 25 26 27 24 25 26 27 25 26 27 26 27 22 23 23 103.2841 106.7489 89.0492 118.2168 116.8332 116.3342 107.2836 102.1627 89.4657 117.8375 116.4519 117.2625 111.7351 106.5247 112.249 106.526 110.0963 109.4665 72.023 108.4648 111.7097 111.3733 107.8759 106.9707 110.2505 111.2027 109.2926 111.4371 107.0219 109.8279 107.9015 111.6764 108.5062 111.8519 107.517 109.661 107.4343 131.3596 134.9812 66.0003 75.6989 86.6198 109.9983 56.737 142.4978 154.7284 99.06 117.5598 93.7173 103.9457 63.7881 89.421 67.2179 107.1489 102.618 82.8197 52.0064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A58 26 23 27 19 -1 199.2348 -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 3 3 3 7 7 7 19 19 19 2 2 2 7 7 7 19 19 19 2 2 2 3 3 3 19 19 19 2 3 7 1 1 1 15 15 15 21 21 21 1 1 1 11 11 11 21 21 21 1 11 15 1 5 6 3 1 1 1 1 1 2 2 2 2 2 4 4 19 19 21 21 24 24 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 19 19 19 19 19 21 21 21 21 21 22 22 23 23 23 23 23 23 23 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 19 19 19 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 21 21 21 4 4 4 22 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 11 15 21 11 15 21 11 15 21 4 5 6 4 5 6 4 5 6 8 9 10 8 9 10 8 9 10 23 23 23 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 16 17 18 23 23 23 22 22 22 26 21 24 25 26 27 19 24 25 26 27 20 23 20 22 20 22 20 22 20 37.3645 161.9293 -80.257 -87.9724 36.5925 154.4061 154.7484 -80.6868 37.1268 43.2946 159.251 -80.9509 160.8571 -83.1865 36.6116 -52.4633 63.4931 -176.7088 175.5686 -65.6631 58.1085 59.8597 178.6281 -57.6004 -86.9835 31.7848 155.5563 -44.1641 60.2629 -152.427 57.2403 175.1752 -65.6603 -57.206 60.7289 179.8934 155.5138 -86.5513 32.6132 52.3843 170.7173 -70.9471 169.611 -72.0561 46.2796 -43.3739 74.959 -166.7053 -32.9346 -142.0345 70.4933 71.8693 -44.0863 -162.6874 80.1666 31.8247 -166.3892 -62.773 -105.7571 108.9813 16.9874 -29.9731 125.4533 56.4975 -126.5133 85.4459 15.1635 154.4655 -93.3378 106.9639 -140.8394 -101.3916 10.8052 18.4846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 294 A 277 A 277 487 294 65 65 1272.8767525445 27 27 27 1.00e+00 60 F 0.000000 2.253911 0.000000 1.497565 2.978926 0.000000 2.161157 2.909080 1.099348 0.000000 2.098882 3.963416 1.105075 1.766605 0.000000 2.165933 3.324473 1.097330 1.800471 1.798209 0.000000 1.497295 3.044187 2.570010 3.486387 2.980088 2.736894 0.000000 2.123720 4.061977 2.824908 3.868988 2.832316 2.967728 1.104756 0.000000 2.158708 3.224823 3.505196 4.301190 3.902201 3.782780 1.096867 1.779754 0.000000 2.156706 3.140351 2.851985 3.747964 3.448205 2.594007 1.099695 1.771730 1.802069 0.000000 3.055800 1.499742 3.181310 3.012428 4.284070 3.081886 3.710000 4.662927 4.153111 3.384776 0.000000 3.144059 2.156822 3.263161 3.412624 4.336386 2.849011 3.380795 4.284730 3.899374 2.758514 1.099803 0.000000 4.076083 2.136491 4.268206 3.992640 5.367055 4.158549 4.662083 5.667965 4.956696 4.287371 1.104776 1.772419 0.000000 3.235681 2.157669 2.869695 2.417274 3.925083 2.767173 4.155318 4.959551 4.779666 3.902726 1.097095 1.797700 1.780244 0.000000 2.960509 1.502499 4.104465 4.272955 4.989793 4.393701 3.137377 4.223100 2.822630 3.229967 2.571228 2.845402 2.843238 3.506243 0.000000 2.971611 2.164244 4.329721 4.563320 5.037463 4.810935 3.102243 4.077013 2.513117 3.517720 3.502798 3.796943 3.869906 4.311849 1.098644 0.000000 3.990737 2.128592 5.025258 5.032123 5.957146 5.289285 4.235733 5.324959 3.880364 4.245441 2.918864 3.333789 2.760670 3.878385 1.104500 1.776910 0.000000 3.181260 2.165901 4.297469 4.672786 5.181108 4.353847 2.874862 3.947795 2.544070 2.676197 2.783721 2.618051 3.089100 3.807601 1.097977 1.795631 1.775434 0.000000 1.304801 2.585541 2.389410 2.677297 2.672283 3.317888 2.382796 2.867421 2.557263 3.275905 3.781927 4.136797 4.660844 3.950936 3.120195 2.742056 4.045029 3.658377 0.000000 4.157380 5.754774 3.748766 3.687340 2.950846 4.682860 5.195622 4.935078 5.725117 6.017092 6.478304 6.868114 7.425782 6.041226 6.696637 6.371066 7.540830 7.219121 3.659232 0.000000 2.592593 1.302371 3.140801 2.724168 3.959310 3.797964 3.777040 4.652182 3.944311 4.137223 2.384430 3.275025 2.877169 2.559503 2.397161 2.634143 2.794411 3.311190 2.370168 5.104760 0.000000 3.609465 5.312529 3.765508 3.956701 3.097696 4.764105 4.436241 4.176344 4.729327 5.417074 6.303998 6.644398 7.244250 6.121180 5.955422 5.434436 6.837635 6.457309 2.846239 1.510243 4.757242 0.000000 2.962353 2.995006 3.547639 3.182289 3.870444 4.544706 4.230923 4.794911 4.294390 4.983440 4.203633 4.962964 4.802523 4.194703 3.698681 3.337375 4.210258 4.614431 1.933593 3.839662 1.929198 3.330977 0.000000 4.254324 5.016420 4.997609 4.944532 4.855938 6.062196 5.120837 5.315703 4.938314 6.135705 6.356899 6.940244 7.022177 6.420940 5.284993 4.504808 5.875591 6.066954 2.967161 3.657238 4.193735 2.594575 2.367506 0.000000 3.642610 3.862713 3.532361 2.806473 3.676040 4.524605 5.100951 5.508975 5.455229 5.758533 4.641133 5.452872 5.274819 4.225151 4.957923 4.819812 5.449324 5.810805 2.940843 3.154147 2.729668 3.345438 1.651097 3.196147 0.000000 3.666987 5.510889 3.456860 3.670839 2.589998 4.368730 4.505617 4.133926 5.001196 5.381450 6.305191 6.578749 7.301186 5.998913 6.310285 5.928029 7.232093 6.734994 3.214571 0.965477 5.031142 0.969418 3.838931 3.509082 3.543258 0.000000 5.055073 4.228459 5.760218 5.267912 6.194714 6.662794 6.138844 6.847924 5.918876 6.807043 5.411737 6.333814 5.571320 5.552888 4.488173 4.066130 4.448136 5.571152 4.050377 5.846662 3.128978 5.311931 2.341569 3.313002 3.238671 5.963537 0.000000 C6H14Cl2MoO4 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 0 302.90779999999995 AuxInfo=1/1/N:3,7,1,19;11,15,2,21;24;27;23;26;25/E:2*(1,2);;;;;/CRV:2*3.3,4-1;;;;;/rA:27C3C3CHHHCHHHCHHHCHHHOHOHMoClO1OCl/rB:;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;;s2;;s19s21;s23;s23;s20s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5847736 0.4304117 0.3149569 1 -1525.83666110 -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=1554480463. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 3.28D-14 1.19D-09 XBig12= 1.53D+03 2.47D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 3.28D-14 1.19D-09 XBig12= 1.05D+03 3.86D+00. 81 vectors produced by pass 2 Test12= 3.28D-14 1.19D-09 XBig12= 2.95D+01 5.36D-01. 81 vectors produced by pass 3 Test12= 3.28D-14 1.19D-09 XBig12= 1.93D-01 4.59D-02. 81 vectors produced by pass 4 Test12= 3.28D-14 1.19D-09 XBig12= 5.81D-04 2.30D-03. 74 vectors produced by pass 5 Test12= 3.28D-14 1.19D-09 XBig12= 8.87D-07 8.25D-05. 20 vectors produced by pass 6 Test12= 3.28D-14 1.19D-09 XBig12= 9.72D-10 2.38D-06. 3 vectors produced by pass 7 Test12= 3.28D-14 1.19D-09 XBig12= 1.06D-12 8.18D-08. 2 vectors produced by pass 8 Test12= 3.28D-14 1.19D-09 XBig12= 1.18D-15 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 504 with 84 vectors. Isotropic polarizability for W= 0.000000 193.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT9979.500S 2022-06-16T12:08:29.000 -346.9943 0.0009 0.0022 0.0023 6.6400 19.4186 20.0693 35.3007 54.6468 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -346.9929 34.3202 54.4836 72.3627 77.2687 83.0695 102.4486 119.6511 155.8100 166.3044 182.3057 193.9990 208.9034 212.2300 222.0382 226.9506 234.0962 249.7126 252.9283 267.4198 279.7375 284.5030 311.8299 317.9967 362.5343 380.5922 416.8088 476.2325 482.8454 500.9401 517.9219 572.3741 653.4521 802.2867 858.7231 918.8541 919.4286 957.8145 964.5298 996.6045 1059.7391 1068.3029 1073.3626 1082.0216 1265.6823 1269.7711 1369.9151 1378.6624 1381.0302 1383.9297 1386.4188 1392.7856 1423.7452 1433.3068 1438.0855 1441.1461 1455.4022 1461.9726 1472.1958 1486.1055 1642.8539 3035.3769 3037.3666 3040.4107 3041.6870 3125.0995 3126.6540 3130.3197 3131.0415 3177.9195 3181.9382 3183.2819 3186.1381 3782.8979 3893.6740 7.7171 5.3833 5.2723 5.9103 7.2421 9.6213 4.3702 6.0062 17.9179 3.4244 1.7554 2.4295 1.2226 1.9107 1.2745 2.0285 1.0961 2.0392 1.5476 2.1199 1.9241 3.0327 3.5616 3.7210 6.6909 4.9386 1.2548 3.2232 3.3204 4.8227 3.6907 3.2410 8.0139 3.1310 3.2210 1.2853 1.2985 1.3597 1.3683 1.4576 2.0371 3.3868 2.5329 1.8027 2.4318 2.2971 1.2449 1.8267 1.7124 1.5136 1.3379 2.1765 1.0513 1.0589 1.0966 1.0907 1.0979 1.0583 1.5045 1.5038 1.0814 1.0419 1.0428 1.0427 1.0428 1.0953 1.0950 1.0954 1.0952 1.1061 1.1063 1.1053 1.1055 1.0514 1.0756 0.5475 0.0037 0.0092 0.0182 0.0255 0.0391 0.0270 0.0507 0.2563 0.0558 0.0344 0.0539 0.0314 0.0507 0.0370 0.0616 0.0354 0.0749 0.0583 0.0893 0.0887 0.1446 0.2040 0.2217 0.5181 0.4215 0.1284 0.4307 0.4561 0.7130 0.5833 0.6256 2.0161 1.1874 1.3994 0.6394 0.6467 0.7350 0.7500 0.8529 1.3479 2.2773 1.7194 1.2435 2.2952 2.1821 1.3764 2.0456 1.9243 1.7080 1.5152 2.4876 1.2555 1.2817 1.3362 1.3346 1.3702 1.3328 1.9213 1.9568 1.7196 5.6558 5.6683 5.6790 5.6842 6.3026 6.3072 6.3243 6.3256 6.5815 6.5994 6.5988 6.6119 8.8647 9.6081 420.5946 2.0808 3.0835 1.9383 1.4739 0.2453 0.8307 0.2461 1.9618 6.2722 0.6183 7.7935 90.3546 0.3525 7.2818 14.1454 57.8344 5.3918 16.3481 2.6919 14.6429 2.2184 4.1448 2.3326 168.2497 111.2117 208.2778 49.2819 37.9004 10.5286 25.2381 24.9920 44.8146 43.8307 5.4988 3.0148 2.4080 3.2242 1.3677 250.9478 52.8299 119.1575 102.5819 126.5969 26.2843 17.7112 3.4406 70.0031 14.0963 66.1742 13.4020 48.7428 2.0135 11.5641 4.2080 5.3402 14.4046 33.6507 0.9982 0.1869 68.8471 3.7796 6.4214 7.0237 26.8243 3.3695 3.7840 6.0101 6.2682 4.4803 2.8889 4.5541 3.7477 80.2113 87.8430 0.11 -0.49 0.09 0.02 0.50 -0.10 0.01 -0.09 -0.01 0.03 0.07 0.11 0.02 -0.10 -0.25 0.01 -0.06 0.02 -0.03 -0.10 0.04 -0.24 -0.09 0.18 0.01 -0.05 -0.00 0.02 0.03 -0.06 -0.05 0.10 -0.04 0.05 -0.04 0.04 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0.000016006 0.000007957 -0.000045664 0.000042888 0.000003313 -0.000050412 0.000007438 0.000008810 0.000013539 0.000046972 0.000005038 0.000025851 0.000047502 0.000010207 0.000000940 0.000071111 0.000004496 0.000022110 0.000045731 0.000016437 0.000013774 0.000003268 -0.000012916 -0.000003130 -0.000072212 -0.000015002 -0.000026429 0.000025069 -0.000000518 0.000016700 -0.000041568 0.000022323 -0.000008278 0.000017632 -0.000001920 0.000026007 0.000002194 -0.000002243 -0.000035102 -0.000020421 -0.000011903 0.000027135 -0.000069534 0.000010394 -0.000019108 0.000053954 302.90779999999995 AuxInfo=1/1/N:3,7,1,19;11,15,2,21;24;27;23;26;25/E:2*(1,2);;;;;/CRV:2*3.3,4-1;;;;;/rA:27C3C3CHHHCHHHCHHHCHHHOHOHMoClO1OCl/rB:;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;;s2;;s19s21;s23;s23;s20s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 16-Jun-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 75 C1[X(C6H14Cl2MoO4)] UB3PW91 def2SVP Stability #UB3PW91/Def2SVP Stable SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) geom=check guess=read POP=None 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.90779999999995 AuxInfo=1/1/N:3,7,1,19;11,15,2,21;24;27;23;26;25/E:2*(1,2);;;;;/CRV:2*3.3,4-1;;;;;/rA:27C3C3CHHHCHHHCHHHCHHHOHOHMoClO1OCl/rB:;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;;s2;;s19s21;s23;s23;s20s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cis-ts-45-s.chk #UB3PW91/Def2SVP Stable SCF=tight gfinput Integral(SuperFineGrid) #SCR 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,72=158,74=-6,75=-7,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158/2 8/6=1,10=90,11=11/1 9/8=-1,42=1/14 99/5=1,9=1/99 cis-ts-45-s wfn stability Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cis-ts-45-s.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 294 A 277 A 277 487 294 65 65 1272.8767525445 27 27 27 1.00e+00 60 F 0.000000 2.253911 0.000000 1.497565 2.978926 0.000000 2.161157 2.909080 1.099348 0.000000 2.098882 3.963416 1.105075 1.766605 0.000000 2.165933 3.324473 1.097330 1.800471 1.798209 0.000000 1.497295 3.044187 2.570010 3.486387 2.980088 2.736894 0.000000 2.123720 4.061977 2.824908 3.868988 2.832316 2.967728 1.104756 0.000000 2.158708 3.224823 3.505196 4.301190 3.902201 3.782780 1.096867 1.779754 0.000000 2.156706 3.140351 2.851985 3.747964 3.448205 2.594007 1.099695 1.771730 1.802069 0.000000 3.055800 1.499742 3.181310 3.012428 4.284070 3.081886 3.710000 4.662927 4.153111 3.384776 0.000000 3.144059 2.156822 3.263161 3.412624 4.336386 2.849011 3.380795 4.284730 3.899374 2.758514 1.099803 0.000000 4.076083 2.136491 4.268206 3.992640 5.367055 4.158549 4.662083 5.667965 4.956696 4.287371 1.104776 1.772419 0.000000 3.235681 2.157669 2.869695 2.417274 3.925083 2.767173 4.155318 4.959551 4.779666 3.902726 1.097095 1.797700 1.780244 0.000000 2.960509 1.502499 4.104465 4.272955 4.989793 4.393701 3.137377 4.223100 2.822630 3.229967 2.571228 2.845402 2.843238 3.506243 0.000000 2.971611 2.164244 4.329721 4.563320 5.037463 4.810935 3.102243 4.077013 2.513117 3.517720 3.502798 3.796943 3.869906 4.311849 1.098644 0.000000 3.990737 2.128592 5.025258 5.032123 5.957146 5.289285 4.235733 5.324959 3.880364 4.245441 2.918864 3.333789 2.760670 3.878385 1.104500 1.776910 0.000000 3.181260 2.165901 4.297469 4.672786 5.181108 4.353847 2.874862 3.947795 2.544070 2.676197 2.783721 2.618051 3.089100 3.807601 1.097977 1.795631 1.775434 0.000000 1.304801 2.585541 2.389410 2.677297 2.672283 3.317888 2.382796 2.867421 2.557263 3.275905 3.781927 4.136797 4.660844 3.950936 3.120195 2.742056 4.045029 3.658377 0.000000 4.157380 5.754774 3.748766 3.687340 2.950846 4.682860 5.195622 4.935078 5.725117 6.017092 6.478304 6.868114 7.425782 6.041226 6.696637 6.371066 7.540830 7.219121 3.659232 0.000000 2.592593 1.302371 3.140801 2.724168 3.959310 3.797964 3.777040 4.652182 3.944311 4.137223 2.384430 3.275025 2.877169 2.559503 2.397161 2.634143 2.794411 3.311190 2.370168 5.104760 0.000000 3.609465 5.312529 3.765508 3.956701 3.097696 4.764105 4.436241 4.176344 4.729327 5.417074 6.303998 6.644398 7.244250 6.121180 5.955422 5.434436 6.837635 6.457309 2.846239 1.510243 4.757242 0.000000 2.962353 2.995006 3.547639 3.182289 3.870444 4.544706 4.230923 4.794911 4.294390 4.983440 4.203633 4.962964 4.802523 4.194703 3.698681 3.337375 4.210258 4.614431 1.933593 3.839662 1.929198 3.330977 0.000000 4.254324 5.016420 4.997609 4.944532 4.855938 6.062196 5.120837 5.315703 4.938314 6.135705 6.356899 6.940244 7.022177 6.420940 5.284993 4.504808 5.875591 6.066954 2.967161 3.657238 4.193735 2.594575 2.367506 0.000000 3.642610 3.862713 3.532361 2.806473 3.676040 4.524605 5.100951 5.508975 5.455229 5.758533 4.641133 5.452872 5.274819 4.225151 4.957923 4.819812 5.449324 5.810805 2.940843 3.154147 2.729668 3.345438 1.651097 3.196147 0.000000 3.666987 5.510889 3.456860 3.670839 2.589998 4.368730 4.505617 4.133926 5.001196 5.381450 6.305191 6.578749 7.301186 5.998913 6.310285 5.928029 7.232093 6.734994 3.214571 0.965477 5.031142 0.969418 3.838931 3.509082 3.543258 0.000000 5.055073 4.228459 5.760218 5.267912 6.194714 6.662794 6.138844 6.847924 5.918876 6.807043 5.411737 6.333814 5.571320 5.552888 4.488173 4.066130 4.448136 5.571152 4.050377 5.846662 3.128978 5.311931 2.341569 3.313002 3.238671 5.963537 0.000000 C6H14Cl2MoO4 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 0 302.90779999999995 AuxInfo=1/1/N:3,7,1,19;11,15,2,21;24;27;23;26;25/E:2*(1,2);;;;;/CRV:2*3.3,4-1;;;;;/rA:27C3C3CHHHCHHHCHHHCHHHOHOHMoClO1OCl/rB:;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;;s2;;s19s21;s23;s23;s20s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5847736 0.4304117 0.3149569 3 -1525.83666110 -0.0000 PT5178.600S 2022-06-16T12:09:58.000 GINC-C203-7 UVIQOSKI 2022-06-16T00:00:00.000 0 cis-ts-45-s wfn stability 0 1 Version=ES64L-G16RevC.01 HF=-1525.8366611 S2=0. S2-1=0. S2A=0. RMSD=2.077e-09 PG=C01 [X(C6H14Cl2Mo1O4)] 0 1.7273081337 -0.80629914 -0.5901859861 0 2.1046821239 1.1278579267 0.5037709478 0 2.1243088024 -1.8494720266 0.4082537043 0 1.7516855928 -1.612198562 1.4149406448 0 1.6241640331 -2.7855983101 0.100496733 0 3.2099682963 -2.0067538001 0.435433166 0 2.4902824417 -0.7305719944 -1.8762758069 0 2.3900919569 -1.6981007275 -2.4000464252 0 2.0963479668 0.051951402 -2.536268107 0 3.5636357638 -0.5723795088 -1.6967863526 0 3.3470851484 0.9414156365 1.3228558562 0 4.2000402633 0.6523824717 0.6915915514 0 3.6124229352 1.8985631577 1.8065849403 0 3.1984541727 0.1943438977 2.1124193123 0 2.1482425139 2.1239787893 -0.6202171307 0 1.2598843861 2.0502909699 -1.262406869 0 2.1624280318 3.1401761276 -0.1877092623 0 3.054831901 2.0131381568 -1.2296139445 0 0.4603519551 -0.500094056 -0.64990748 0 -1.1996375594 -3.5828493243 0.4135915008 0 0.9709800819 0.9818749053 1.1279344788 0 -1.3369961351 -2.70157433 -0.8051463545 0 -0.7440711052 0.2203597841 0.6801653141 0 -2.5013167898 -0.3829854439 -0.7871957731 0 -0.8948123876 -0.8384536823 1.9380651938 0 -0.8168047154 -3.4440636301 -0.4618076345 0 -1.9261998381 2.1561656407 1.2616904328 Gaussian 16 16-Jun-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 75 C1[X(C6H14Cl2MoO4)] UB3PW91 def2SVP SP #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) geom=check guess=read POP=NBOread 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.90779999999995 AuxInfo=1/1/N:3,7,1,19;11,15,2,21;24;27;23;26;25/E:2*(1,2);;;;;/CRV:2*3.3,4-1;;;;;/rA:27C3C3CHHHCHHHCHHHCHHHOHOHMoClO1OCl/rB:;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;;s2;;s19s21;s23;s23;s20s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cis-ts-45-s.chk #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(s 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,72=158,74=-6,75=-7,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158/2 6/7=2,8=2,9=2,10=2,28=1,40=2/1,7 99/5=1,9=1/99 cis-ts-45-s NBO analysis Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cis-ts-45-s.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 294 A 277 A 277 487 294 65 65 1272.8767525445 27 27 27 1.00e+00 60 F 0.000000 2.253911 0.000000 1.497565 2.978926 0.000000 2.161157 2.909080 1.099348 0.000000 2.098882 3.963416 1.105075 1.766605 0.000000 2.165933 3.324473 1.097330 1.800471 1.798209 0.000000 1.497295 3.044187 2.570010 3.486387 2.980088 2.736894 0.000000 2.123720 4.061977 2.824908 3.868988 2.832316 2.967728 1.104756 0.000000 2.158708 3.224823 3.505196 4.301190 3.902201 3.782780 1.096867 1.779754 0.000000 2.156706 3.140351 2.851985 3.747964 3.448205 2.594007 1.099695 1.771730 1.802069 0.000000 3.055800 1.499742 3.181310 3.012428 4.284070 3.081886 3.710000 4.662927 4.153111 3.384776 0.000000 3.144059 2.156822 3.263161 3.412624 4.336386 2.849011 3.380795 4.284730 3.899374 2.758514 1.099803 0.000000 4.076083 2.136491 4.268206 3.992640 5.367055 4.158549 4.662083 5.667965 4.956696 4.287371 1.104776 1.772419 0.000000 3.235681 2.157669 2.869695 2.417274 3.925083 2.767173 4.155318 4.959551 4.779666 3.902726 1.097095 1.797700 1.780244 0.000000 2.960509 1.502499 4.104465 4.272955 4.989793 4.393701 3.137377 4.223100 2.822630 3.229967 2.571228 2.845402 2.843238 3.506243 0.000000 2.971611 2.164244 4.329721 4.563320 5.037463 4.810935 3.102243 4.077013 2.513117 3.517720 3.502798 3.796943 3.869906 4.311849 1.098644 0.000000 3.990737 2.128592 5.025258 5.032123 5.957146 5.289285 4.235733 5.324959 3.880364 4.245441 2.918864 3.333789 2.760670 3.878385 1.104500 1.776910 0.000000 3.181260 2.165901 4.297469 4.672786 5.181108 4.353847 2.874862 3.947795 2.544070 2.676197 2.783721 2.618051 3.089100 3.807601 1.097977 1.795631 1.775434 0.000000 1.304801 2.585541 2.389410 2.677297 2.672283 3.317888 2.382796 2.867421 2.557263 3.275905 3.781927 4.136797 4.660844 3.950936 3.120195 2.742056 4.045029 3.658377 0.000000 4.157380 5.754774 3.748766 3.687340 2.950846 4.682860 5.195622 4.935078 5.725117 6.017092 6.478304 6.868114 7.425782 6.041226 6.696637 6.371066 7.540830 7.219121 3.659232 0.000000 2.592593 1.302371 3.140801 2.724168 3.959310 3.797964 3.777040 4.652182 3.944311 4.137223 2.384430 3.275025 2.877169 2.559503 2.397161 2.634143 2.794411 3.311190 2.370168 5.104760 0.000000 3.609465 5.312529 3.765508 3.956701 3.097696 4.764105 4.436241 4.176344 4.729327 5.417074 6.303998 6.644398 7.244250 6.121180 5.955422 5.434436 6.837635 6.457309 2.846239 1.510243 4.757242 0.000000 2.962353 2.995006 3.547639 3.182289 3.870444 4.544706 4.230923 4.794911 4.294390 4.983440 4.203633 4.962964 4.802523 4.194703 3.698681 3.337375 4.210258 4.614431 1.933593 3.839662 1.929198 3.330977 0.000000 4.254324 5.016420 4.997609 4.944532 4.855938 6.062196 5.120837 5.315703 4.938314 6.135705 6.356899 6.940244 7.022177 6.420940 5.284993 4.504808 5.875591 6.066954 2.967161 3.657238 4.193735 2.594575 2.367506 0.000000 3.642610 3.862713 3.532361 2.806473 3.676040 4.524605 5.100951 5.508975 5.455229 5.758533 4.641133 5.452872 5.274819 4.225151 4.957923 4.819812 5.449324 5.810805 2.940843 3.154147 2.729668 3.345438 1.651097 3.196147 0.000000 3.666987 5.510889 3.456860 3.670839 2.589998 4.368730 4.505617 4.133926 5.001196 5.381450 6.305191 6.578749 7.301186 5.998913 6.310285 5.928029 7.232093 6.734994 3.214571 0.965477 5.031142 0.969418 3.838931 3.509082 3.543258 0.000000 5.055073 4.228459 5.760218 5.267912 6.194714 6.662794 6.138844 6.847924 5.918876 6.807043 5.411737 6.333814 5.571320 5.552888 4.488173 4.066130 4.448136 5.571152 4.050377 5.846662 3.128978 5.311931 2.341569 3.313002 3.238671 5.963537 0.000000 C6H14Cl2MoO4 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 0 302.90779999999995 AuxInfo=1/1/N:3,7,1,19;11,15,2,21;24;27;23;26;25/E:2*(1,2);;;;;/CRV:2*3.3,4-1;;;;;/rA:27C3C3CHHHCHHHCHHHCHHHOHOHMoClO1OCl/rB:;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;;s2;;s19s21;s23;s23;s20s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5847736 0.4304117 0.3149569 1 -1525.83666110 -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 C C C H H H C H H H C H H H C H H H O H O H Mo Cl O O Cl 13 13 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 17 1 17 1 95 35 17 17 35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 PT527.700S 2022-06-16T12:10:12.000 -101.45796 -101.45697 -19.18901 -19.18359 -19.18164 -19.11066 -10.29221 -10.28763 -10.19690 -10.19672 -10.19604 -10.18925 -9.43409 -9.43284 -7.19602 -7.19471 -7.19189 -7.19100 -7.19072 -7.18981 -2.68063 -1.70511 -1.67026 -1.66746 -1.08424 -1.05742 -0.98252 -0.93424 -0.80204 -0.78596 -0.78452 -0.77880 -0.73034 -0.71624 -0.60486 -0.59938 -0.53616 -0.51162 -0.50803 -0.50282 -0.50214 -0.48697 -0.44565 -0.43547 -0.43352 -0.42989 -0.42837 -0.42359 -0.41518 -0.41410 -0.40362 -0.39977 -0.39275 -0.38484 -0.37428 -0.36181 -0.35151 -0.33905 -0.33156 -0.32318 -0.31242 -0.30310 -0.29612 -0.28940 -0.22705 -0.12843 -0.08468 -0.07357 -0.03889 -0.02289 0.00819 0.02982 0.05489 0.06774 0.07371 0.08768 0.10249 0.10452 0.11806 0.12637 0.12704 0.13503 0.14596 0.15138 0.15479 0.16524 0.16751 0.18008 0.18787 0.19884 0.20076 0.21041 0.23868 0.25327 0.25905 0.29269 0.32245 0.33305 0.33681 0.36613 0.37121 0.37941 0.38653 0.41356 0.41565 0.42275 0.43944 0.46290 0.49006 0.49990 0.51620 0.54172 0.54677 0.56962 0.59025 0.59424 0.60409 0.61059 0.62194 0.62994 0.63487 0.63873 0.65686 0.66047 0.66747 0.67062 0.67249 0.68323 0.68635 0.69576 0.70465 0.70740 0.71352 0.71591 0.72013 0.73499 0.74020 0.74359 0.75132 0.78402 0.79487 0.79900 0.80392 0.81771 0.82941 0.83657 0.83890 0.86823 0.87706 0.91009 0.91571 0.93583 0.96083 0.97178 0.99996 1.01029 1.01418 1.02581 1.03144 1.05230 1.05804 1.07744 1.08103 1.09629 1.11909 1.13393 1.15721 1.16593 1.19484 1.20686 1.23280 1.25023 1.28032 1.29721 1.30510 1.32349 1.33388 1.34782 1.36664 1.38171 1.40675 1.43234 1.44866 1.45073 1.46741 1.48231 1.50004 1.50747 1.51328 1.52906 1.53411 1.55844 1.56182 1.57421 1.59499 1.60447 1.61698 1.67863 1.70354 1.70866 1.72488 1.74881 1.75619 1.75827 1.76707 1.77364 1.78371 1.78599 1.79490 1.80401 1.81253 1.81623 1.84313 1.86122 1.88066 1.90061 1.91271 1.92086 1.93865 1.95142 2.01755 2.03814 2.07847 2.08795 2.10688 2.13458 2.14684 2.15666 2.17471 2.19266 2.21955 2.26601 2.34833 2.35552 2.35958 2.38208 2.43345 2.43899 2.49792 2.49968 2.53336 2.54728 2.57921 2.60082 2.60998 2.63254 2.65178 2.67078 2.68447 2.69309 2.75370 2.77132 2.78095 2.79757 2.80989 2.83535 2.88262 2.88551 2.89039 2.90518 2.91472 2.91935 2.95460 2.96407 2.97921 2.99126 3.02945 3.10821 3.12391 3.18594 3.21080 3.24068 3.50929 3.51588 3.53345 3.84515 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0.56962 0.59025 0.59424 0.60409 0.61059 0.62194 0.62994 0.63487 0.63873 0.65686 0.66047 0.66747 0.67062 0.67249 0.68323 0.68635 0.69576 0.70465 0.70740 0.71352 0.71591 0.72013 0.73499 0.74020 0.74359 0.75132 0.78402 0.79487 0.79900 0.80392 0.81771 0.82941 0.83657 0.83890 0.86823 0.87706 0.91009 0.91571 0.93583 0.96083 0.97178 0.99996 1.01029 1.01418 1.02581 1.03144 1.05230 1.05804 1.07744 1.08103 1.09629 1.11909 1.13393 1.15721 1.16593 1.19484 1.20686 1.23280 1.25023 1.28032 1.29721 1.30510 1.32349 1.33388 1.34782 1.36664 1.38171 1.40675 1.43234 1.44866 1.45073 1.46741 1.48231 1.50004 1.50747 1.51328 1.52906 1.53411 1.55844 1.56182 1.57421 1.59499 1.60447 1.61698 1.67863 1.70354 1.70866 1.72488 1.74881 1.75619 1.75827 1.76707 1.77364 1.78371 1.78599 1.79490 1.80401 1.81253 1.81623 1.84313 1.86122 1.88066 1.90061 1.91271 1.92086 1.93865 1.95142 2.01755 2.03814 2.07847 2.08795 2.10688 2.13458 2.14684 2.15666 2.17471 2.19266 2.21955 2.26601 2.34833 2.35552 2.35958 2.38208 2.43345 2.43899 2.49792 2.49968 2.53336 2.54728 2.57921 2.60082 2.60998 2.63254 2.65178 2.67078 2.68447 2.69309 2.75370 2.77132 2.78095 2.79757 2.80989 2.83535 2.88262 2.88551 2.89039 2.90518 2.91472 2.91935 2.95460 2.96407 2.97921 2.99126 3.02945 3.10821 3.12391 3.18594 3.21080 3.24068 3.50929 3.51588 3.53345 3.84515 39.58231 1-A. 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 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 1 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 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 2 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 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 3 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 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 4 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 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 5 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 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 6 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 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 7 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 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 8 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 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 9 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 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 10 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 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 11 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 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 12 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 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 13 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 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 14 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 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 15 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 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 16 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 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 17 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 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 18 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 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 19 O 17 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 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 20 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 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 21 O 17 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 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 22 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 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 23 Mo 95 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 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 24 Cl 35 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 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 25 O 17 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 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 26 O 17 -9.5193 0.5345 0.4181 9.5434 -100.1073 -115.6239 -106.8831 -6.1464 -4.3288 3.6147 7.4308 -8.0858 0.6550 -6.1464 -4.3288 3.6147 -32.8652 29.9370 -10.1097 -7.3116 -9.8897 -9.0022 0.7618 -6.1280 -6.9405 6.9397 -2383.8492 -1810.7731 -657.8191 -29.9960 -34.2058 -50.5303 16.2064 -12.9041 14.2099 -639.0097 -510.1169 -348.7160 3.4306 -25.2168 -7.1897 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-C203-7 UVIQOSKI 2022-06-16T00:00:00.000 0 cis-ts-45-s NBOanalysis 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-1525.8366611 S2=0. S2-1=0. S2A=0. RMSD=1.084e-09 Dipole=3.7153355,0.1690355,-0.5150436 Quadrupole=5.3276041,-3.5862081,-1.741396,4.6948153,-2.322678,-4.7261861 PG=C01 [X(C6H14Cl2Mo1O4)] 0 1.7273081337 -0.80629914 -0.5901859861 0 2.1046821239 1.1278579267 0.5037709478 0 2.1243088024 -1.8494720266 0.4082537043 0 1.7516855928 -1.612198562 1.4149406448 0 1.6241640331 -2.7855983101 0.100496733 0 3.2099682963 -2.0067538001 0.435433166 0 2.4902824417 -0.7305719944 -1.8762758069 0 2.3900919569 -1.6981007275 -2.4000464252 0 2.0963479668 0.051951402 -2.536268107 0 3.5636357638 -0.5723795088 -1.6967863526 0 3.3470851484 0.9414156365 1.3228558562 0 4.2000402633 0.6523824717 0.6915915514 0 3.6124229352 1.8985631577 1.8065849403 0 3.1984541727 0.1943438977 2.1124193123 0 2.1482425139 2.1239787893 -0.6202171307 0 1.2598843861 2.0502909699 -1.262406869 0 2.1624280318 3.1401761276 -0.1877092623 0 3.054831901 2.0131381568 -1.2296139445 0 0.4603519551 -0.500094056 -0.64990748 0 -1.1996375594 -3.5828493243 0.4135915008 0 0.9709800819 0.9818749053 1.1279344788 0 -1.3369961351 -2.70157433 -0.8051463545 0 -0.7440711052 0.2203597841 0.6801653141 0 -2.5013167898 -0.3829854439 -0.7871957731 0 -0.8948123876 -0.8384536823 1.9380651938 0 -0.8168047154 -3.4440636301 -0.4618076345 0 -1.9261998381 2.1561656407 1.2616904328 Gaussian 16 16-Jun-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 75 C1[X(C6H14Cl2MoO4)] UB3PW91 def2SVP SP #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) IOP(6/7=3) 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 0 302.90779999999995 AuxInfo=1/1/N:3,7,1,19;11,15,2,21;24;27;23;26;25/E:2*(1,2);;;;;/CRV:2*3.3,4-1;;;;;/rA:27C3C3CHHHCHHHCHHHCHHHOHOHMoClO1OCl/rB:;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;;s2;;s19s21;s23;s23;s20s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cis-ts-45-s.chk #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(s 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,72=158,74=-6,75=-7,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158/2 6/7=3,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 cis-ts-45-s wfx Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cis-ts-45-s.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 294 A 277 A 277 487 294 65 65 1272.8767525445 27 27 27 1.00e+00 60 F 0.000000 2.253911 0.000000 1.497565 2.978926 0.000000 2.161157 2.909080 1.099348 0.000000 2.098882 3.963416 1.105075 1.766605 0.000000 2.165933 3.324473 1.097330 1.800471 1.798209 0.000000 1.497295 3.044187 2.570010 3.486387 2.980088 2.736894 0.000000 2.123720 4.061977 2.824908 3.868988 2.832316 2.967728 1.104756 0.000000 2.158708 3.224823 3.505196 4.301190 3.902201 3.782780 1.096867 1.779754 0.000000 2.156706 3.140351 2.851985 3.747964 3.448205 2.594007 1.099695 1.771730 1.802069 0.000000 3.055800 1.499742 3.181310 3.012428 4.284070 3.081886 3.710000 4.662927 4.153111 3.384776 0.000000 3.144059 2.156822 3.263161 3.412624 4.336386 2.849011 3.380795 4.284730 3.899374 2.758514 1.099803 0.000000 4.076083 2.136491 4.268206 3.992640 5.367055 4.158549 4.662083 5.667965 4.956696 4.287371 1.104776 1.772419 0.000000 3.235681 2.157669 2.869695 2.417274 3.925083 2.767173 4.155318 4.959551 4.779666 3.902726 1.097095 1.797700 1.780244 0.000000 2.960509 1.502499 4.104465 4.272955 4.989793 4.393701 3.137377 4.223100 2.822630 3.229967 2.571228 2.845402 2.843238 3.506243 0.000000 2.971611 2.164244 4.329721 4.563320 5.037463 4.810935 3.102243 4.077013 2.513117 3.517720 3.502798 3.796943 3.869906 4.311849 1.098644 0.000000 3.990737 2.128592 5.025258 5.032123 5.957146 5.289285 4.235733 5.324959 3.880364 4.245441 2.918864 3.333789 2.760670 3.878385 1.104500 1.776910 0.000000 3.181260 2.165901 4.297469 4.672786 5.181108 4.353847 2.874862 3.947795 2.544070 2.676197 2.783721 2.618051 3.089100 3.807601 1.097977 1.795631 1.775434 0.000000 1.304801 2.585541 2.389410 2.677297 2.672283 3.317888 2.382796 2.867421 2.557263 3.275905 3.781927 4.136797 4.660844 3.950936 3.120195 2.742056 4.045029 3.658377 0.000000 4.157380 5.754774 3.748766 3.687340 2.950846 4.682860 5.195622 4.935078 5.725117 6.017092 6.478304 6.868114 7.425782 6.041226 6.696637 6.371066 7.540830 7.219121 3.659232 0.000000 2.592593 1.302371 3.140801 2.724168 3.959310 3.797964 3.777040 4.652182 3.944311 4.137223 2.384430 3.275025 2.877169 2.559503 2.397161 2.634143 2.794411 3.311190 2.370168 5.104760 0.000000 3.609465 5.312529 3.765508 3.956701 3.097696 4.764105 4.436241 4.176344 4.729327 5.417074 6.303998 6.644398 7.244250 6.121180 5.955422 5.434436 6.837635 6.457309 2.846239 1.510243 4.757242 0.000000 2.962353 2.995006 3.547639 3.182289 3.870444 4.544706 4.230923 4.794911 4.294390 4.983440 4.203633 4.962964 4.802523 4.194703 3.698681 3.337375 4.210258 4.614431 1.933593 3.839662 1.929198 3.330977 0.000000 4.254324 5.016420 4.997609 4.944532 4.855938 6.062196 5.120837 5.315703 4.938314 6.135705 6.356899 6.940244 7.022177 6.420940 5.284993 4.504808 5.875591 6.066954 2.967161 3.657238 4.193735 2.594575 2.367506 0.000000 3.642610 3.862713 3.532361 2.806473 3.676040 4.524605 5.100951 5.508975 5.455229 5.758533 4.641133 5.452872 5.274819 4.225151 4.957923 4.819812 5.449324 5.810805 2.940843 3.154147 2.729668 3.345438 1.651097 3.196147 0.000000 3.666987 5.510889 3.456860 3.670839 2.589998 4.368730 4.505617 4.133926 5.001196 5.381450 6.305191 6.578749 7.301186 5.998913 6.310285 5.928029 7.232093 6.734994 3.214571 0.965477 5.031142 0.969418 3.838931 3.509082 3.543258 0.000000 5.055073 4.228459 5.760218 5.267912 6.194714 6.662794 6.138844 6.847924 5.918876 6.807043 5.411737 6.333814 5.571320 5.552888 4.488173 4.066130 4.448136 5.571152 4.050377 5.846662 3.128978 5.311931 2.341569 3.313002 3.238671 5.963537 0.000000 C6H14Cl2MoO4 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 0 302.90779999999995 AuxInfo=1/1/N:3,7,1,19;11,15,2,21;24;27;23;26;25/E:2*(1,2);;;;;/CRV:2*3.3,4-1;;;;;/rA:27C3C3CHHHCHHHCHHHCHHHOHOHMoClO1OCl/rB:;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;;s2;;s19s21;s23;s23;s20s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5847736 0.4304117 0.3149569 1 -1525.83666110 -0.0000 alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -101.457965 -101.456967 -19.189009 -19.183593 -19.181640 -19.110658 -10.292214 -10.287628 -10.196905 -10.196721 -10.196035 -10.189247 -9.434094 -9.432836 -7.196017 -7.194706 -7.191892 -7.191003 -7.190720 -7.189806 -2.680635 -1.705110 -1.670263 -1.667456 -1.084239 -1.057423 -0.982517 -0.934243 -0.802039 -0.785965 -0.784518 -0.778796 -0.730335 -0.716245 -0.604863 -0.599375 -0.536164 -0.511617 -0.508028 -0.502818 -0.502139 -0.486968 -0.445650 -0.435473 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2.964068 2.979206 2.991260 3.029453 3.108210 3.123913 3.185940 3.210798 3.240681 3.509291 3.515876 3.533452 3.845154 39.582313 136.955622 136.955346 28.742623 28.743129 28.753870 28.761580 15.746048 15.746364 15.735306 15.737668 15.736896 15.735538 21.654321 21.654030 20.542642 20.543165 20.553120 20.554326 20.552403 20.553849 1.436616 1.932586 1.943719 1.952132 2.759975 2.971854 2.813167 3.393020 1.761424 3.004494 1.875238 3.041411 1.408777 1.495713 2.062354 2.128738 1.361363 1.648168 1.511580 1.451672 1.412136 1.468420 1.211327 1.590733 1.668549 1.797703 1.197459 1.734010 1.588511 1.387882 1.166008 1.228770 1.291498 2.032783 2.176421 2.141346 2.212266 2.064654 2.201133 2.248787 2.247232 2.308613 2.285363 2.397992 1.865695 2.216939 2.657459 2.589043 2.362165 2.314049 2.362040 0.930185 0.824982 0.838399 0.749885 0.821160 0.873810 0.871072 0.829733 0.870717 0.869909 0.913354 0.893825 1.026067 1.042940 1.031108 1.091382 1.218252 1.543724 1.132951 1.298959 1.465795 1.328906 1.737287 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0.0 0.0 -0.0 1.0 0.0 0.0 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 26 O 17 -9.5193 0.5345 0.4181 9.5434 -100.1074 -115.6239 -106.8831 -6.1464 -4.3288 3.6147 7.4308 -8.0858 0.6550 -6.1464 -4.3288 3.6147 -32.8652 29.9370 -10.1097 -7.3116 -9.8897 -9.0022 0.7618 -6.1280 -6.9405 6.9397 -2383.8493 -1810.7731 -657.8192 -29.9960 -34.2058 -50.5303 16.2064 -12.9040 14.2099 -639.0098 -510.1169 -348.7160 3.4306 -25.2168 -7.1897 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-C203-7 UVIQOSKI 2022-06-16T00:00:00.000 0 cis-ts-45-s wfx 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-1525.8366611 S2=0. S2-1=0. S2A=0. RMSD=3.149e-09 Dipole=3.715337,0.1690386,-0.5150483 Quadrupole=5.327607,-3.5862049,-1.7414021,4.6948099,-2.3226696,-4.7261765 PG=C01 [X(C6H14Cl2Mo1O4)] 0 1.7273081337 -0.80629914 -0.5901859861 0 2.1046821239 1.1278579267 0.5037709478 0 2.1243088024 -1.8494720266 0.4082537043 0 1.7516855928 -1.612198562 1.4149406448 0 1.6241640331 -2.7855983101 0.100496733 0 3.2099682963 -2.0067538001 0.435433166 0 2.4902824417 -0.7305719944 -1.8762758069 0 2.3900919569 -1.6981007275 -2.4000464252 0 2.0963479668 0.051951402 -2.536268107 0 3.5636357638 -0.5723795088 -1.6967863526 0 3.3470851484 0.9414156365 1.3228558562 0 4.2000402633 0.6523824717 0.6915915514 0 3.6124229352 1.8985631577 1.8065849403 0 3.1984541727 0.1943438977 2.1124193123 0 2.1482425139 2.1239787893 -0.6202171307 0 1.2598843861 2.0502909699 -1.262406869 0 2.1624280318 3.1401761276 -0.1877092623 0 3.054831901 2.0131381568 -1.2296139445 0 0.4603519551 -0.500094056 -0.64990748 0 -1.1996375594 -3.5828493243 0.4135915008 0 0.9709800819 0.9818749053 1.1279344788 0 -1.3369961351 -2.70157433 -0.8051463545 0 -0.7440711052 0.2203597841 0.6801653141 0 -2.5013167898 -0.3829854439 -0.7871957731 0 -0.8948123876 -0.8384536823 1.9380651938 0 -0.8168047154 -3.4440636301 -0.4618076345 0 -1.9261998381 2.1561656407 1.2616904328