Gaussian 16 GINC-C205-33 UVIQOSKI cis-2-t optimization ES64L-G16RevC.01 8-Jun-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 27 27 64 66 277 (5D, 7F) def2SVP 75 75 C1[X(C6H14Cl2MoO4)] C1[X(C6H14Cl2MoO4)] UB3PW91 def2SVP FOpt #UB3PW91/Def2SVP Opt=CalcFC SCF=tight gfinput Integral(UltraFineGrid) #SCRF=(solvent=o-xylene) POP=None 302.90779999999995 0 3 AuxInfo=1/0/N:3,7,11,15,1,2,24,27,26,19,21,22;23;25/E:(1,2)(3,4);;/CRV:9-1,10.3,11+1,12.2;;/rA:27CCCHHHCHHHCHHHCHHHO3HO4H3MoCl2O1OCl2/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;s21;s21s22;s19s23;s23;s22s23;s21s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g16.exe /opt/cesga/2020/software/Core/g16/c1/l1.exe "/mnt/lustre/scratch/nvme/SLURM/227812/uviqoski.njG2PQyV0A/Gau-3511828.inp" -scrdir="/mnt/lustre/scratch/nvme/SLURM/227812/uviqoski.njG2PQyV0A/" Mem=211Gb NProcShared=64 Chk=cis-2-t.chk #UB3PW91/Def2SVP Opt=CalcFC SCF=tight gfinput Integral(UltraFineGrid) 1/10=4,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=10,25=1,30=1,70=2201,71=2,72=158,74=-6,75=-5,116=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 1/10=4,18=20,19=15,26=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=-5,116=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 1/18=20,19=15,26=6/3(-5) 2/9=110/2 99/9=1/99 cis-2-t optimization Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 2 2 3 3 3 7 7 7 11 11 11 15 15 15 19 19 21 21 21 22 23 23 23 23 2 3 7 19 11 15 21 4 5 6 8 9 10 12 13 14 16 17 18 20 24 22 23 27 23 24 25 26 27 1.5646 1.5316 1.5331 1.4244 1.5331 1.5316 1.4244 1.0967 1.1029 1.0999 1.1022 1.0997 1.0996 1.0996 1.1022 1.0997 1.0967 1.1029 1.0999 0.9647 1.9061 0.9872 1.6062 1.8796 1.7378 2.285 1.6875 1.6733 2.2851 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 1 8 8 9 2 2 2 12 12 13 2 2 2 16 16 17 1 1 20 2 2 2 22 21 21 21 22 22 22 22 24 24 24 25 25 26 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 23 23 23 23 23 24 3 7 19 7 19 19 11 15 21 15 21 21 4 5 6 5 6 6 8 9 10 9 10 10 12 13 14 13 14 14 16 17 18 17 18 18 20 24 24 22 23 27 27 24 25 26 24 25 26 27 25 26 27 26 27 27 23 111.2113 112.1983 105.4521 110.0308 108.8472 108.9332 112.2059 111.2025 105.4541 110.025 108.931 108.8551 109.8482 109.5244 112.4282 108.9454 108.7616 107.246 109.1235 111.5487 112.5412 107.4576 107.2233 108.7309 112.543 109.1214 111.5533 107.2204 108.7321 107.4546 109.8558 109.5249 112.4241 108.9417 108.7594 107.2476 107.363 96.9542 75.6146 108.0847 145.1311 127.2092 101.6232 92.5773 158.7111 72.4393 113.7273 133.9381 42.0467 67.9149 107.6228 108.0072 120.124 106.3547 107.6307 106.3505 103.0482 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 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 2 3 3 7 7 1 1 1 15 15 15 21 21 21 1 1 1 11 11 11 21 21 21 1 1 1 11 11 11 15 15 15 1 20 2 2 2 21 22 25 26 27 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 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 19 19 21 21 21 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 19 19 19 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 24 24 23 23 23 24 24 24 24 24 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 20 24 20 24 20 24 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 16 17 18 22 23 27 22 23 27 22 23 27 23 23 24 25 26 19 19 19 19 19 70.9605 -165.3238 -47.4912 -52.7638 70.9519 -171.2155 -171.2129 -47.4972 70.3353 57.9335 177.5525 -63.3261 -177.1168 -57.4978 61.6236 -57.8177 61.8013 -179.0772 -173.91 -55.335 67.1934 61.7084 -179.7166 -57.1882 -57.5382 61.0368 -176.4348 -172.9234 -95.8732 -53.5171 23.5331 66.4645 143.5147 67.1766 -173.9306 -55.3579 -57.1947 61.698 -179.7293 -176.4461 -57.5534 61.0193 57.9223 177.5417 -63.3371 -177.1288 -57.5094 61.6118 -57.831 61.7884 -179.0903 100.6021 1.4831 -138.4626 -20.0189 -119.1379 100.9165 -139.9968 120.8842 -19.0614 57.7722 163.9777 -22.9623 175.1923 85.1168 -8.5292 -36.1353 164.6539 -80.8947 41.1678 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1449.3661061844 27 1.00e+00 60 F Berny optimization. local minimum Step number 126 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00302 0.00360 0.00406 0.00444 0.00593 0.00841 0.01277 0.01655 0.02039 0.02531 0.02734 0.03443 0.04025 0.04150 0.04269 0.04314 0.04372 0.04416 0.04485 0.04686 0.04758 0.05102 0.05575 0.05997 0.06474 0.06749 0.07186 0.08013 0.08718 0.09689 0.10550 0.11586 0.11739 0.11891 0.12116 0.12635 0.13019 0.13571 0.14239 0.14467 0.14655 0.14841 0.15511 0.15700 0.16978 0.18140 0.18675 0.23375 0.24787 0.27209 0.27771 0.28158 0.28876 0.29897 0.33523 0.33902 0.34013 0.34071 0.34302 0.34495 0.34604 0.34760 0.34845 0.34917 0.35217 0.35927 0.36504 0.38833 0.43808 0.47884 0.51151 0.54326 0.72637 1.12780 -2.86337743e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.94278 2.88714 2.88461 2.74639 2.88106 2.88432 2.76485 2.07161 2.08069 2.07659 2.08105 2.07393 2.07833 2.07848 2.07916 2.07380 2.07402 2.08095 2.07628 1.82881 5.76129 1.84361 4.32213 5.53704 5.10354 4.98028 3.18224 3.20054 5.40979 1.96803 1.96622 1.80071 1.92228 1.91973 1.88119 1.97148 1.96798 1.81834 1.93165 1.87195 1.89493 1.95665 1.91242 1.92924 1.87985 1.91164 1.87143 1.91316 1.94885 1.94080 1.88737 1.87020 1.90103 1.93849 1.91423 1.94632 1.87553 1.90044 1.88674 1.95015 1.91589 1.93150 1.88768 1.90776 1.86855 1.89935 2.32741 2.01864 1.90599 2.19722 2.18816 0.70651 1.61108 2.49592 1.62890 1.45163 2.16453 1.92204 0.84176 1.53522 2.61914 0.99681 1.82510 1.41665 2.62829 0.85867 0.78103 2.98724 -1.24461 -1.40812 0.79809 2.84942 2.85133 -1.22565 0.82568 0.86055 2.94673 -1.27770 3.07332 -1.12368 0.93507 -1.13887 0.94731 3.00607 3.09738 -1.09469 1.03267 0.88361 2.97472 -1.18111 -1.21086 0.88025 3.00761 -3.08853 0.36750 -0.98493 2.47110 1.11114 -1.71601 1.02058 3.09115 -1.10262 -1.20486 0.86571 2.95512 3.01407 -1.19854 0.89087 0.85491 2.94906 -1.27541 3.08227 -1.10677 0.95195 -1.15070 0.94344 3.00216 -2.77993 -0.59359 -2.04294 1.40913 -2.68772 2.14611 -0.67880 1.50754 0.05818 -1.74320 1.72915 -1.11454 -2.67969 1.51372 1.10387 1.42437 -2.68386 -0.65449 2.18916 -0.00003 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00008 -0.00004 0.00001 0.00003 -0.00000 0.00007 -0.00009 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00002 -0.00000 0.00000 -0.00000 -0.00004 0.00001 0.00003 -0.00003 0.00004 -0.00003 0.00002 -0.00000 -0.00002 -0.00003 -0.00001 -0.00003 -0.00003 -0.00001 0.00001 0.00006 -0.00004 -0.00000 0.00000 -0.00003 -0.00000 -0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00005 -0.00002 -0.00001 -0.00003 0.00003 -0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00013 0.00005 -0.00035 0.00038 0.00046 -0.00028 0.00004 -0.00002 0.00006 0.00002 0.00001 -0.00000 -0.00005 0.00002 -0.00000 -0.00001 -0.00001 -0.00006 -0.00000 0.00002 0.00007 0.00006 -0.00006 0.00002 -0.00006 0.00005 -0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00004 0.00001 -0.00002 -0.00002 0.00001 -0.00000 0.00004 -0.00004 -0.00002 0.00002 -0.00000 -0.00032 -0.00003 0.00034 -0.00001 0.00013 0.00004 0.00065 0.00004 -0.00010 -0.00009 0.00027 -0.00008 -0.00029 0.00024 0.00012 0.00008 -0.00001 -0.00005 -0.00012 -0.00005 0.00002 -0.00009 -0.00011 -0.00007 -0.00006 -0.00008 -0.00004 -0.00006 -0.00008 -0.00004 -0.00022 -0.00030 -0.00033 -0.00022 -0.00030 -0.00034 -0.00024 -0.00032 -0.00035 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00008 -0.00010 -0.00004 -0.00007 -0.00009 -0.00011 0.00009 0.00007 0.00012 0.00012 0.00010 0.00015 0.00003 0.00001 0.00006 0.00015 0.00015 0.00015 0.00012 0.00012 0.00012 0.00018 0.00018 0.00018 -0.00093 -0.00004 -0.00012 -0.00089 -0.00001 -0.00009 -0.00094 -0.00005 -0.00013 0.00011 0.00018 -0.00001 -0.00024 0.00007 -0.00001 0.00002 -0.00011 0.00008 0.00011 -0.00008 0.00002 0.00004 -0.00006 0.00003 -0.00005 0.00008 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00026 0.00007 -0.00040 -0.00027 0.00033 0.00012 0.00009 -0.00007 0.00038 0.00010 0.00002 0.00004 -0.00014 0.00003 -0.00004 0.00001 -0.00001 -0.00010 -0.00006 0.00003 0.00013 0.00010 -0.00003 0.00000 -0.00007 -0.00001 -0.00001 -0.00004 -0.00001 0.00009 -0.00003 -0.00002 -0.00000 -0.00006 0.00005 0.00002 -0.00004 -0.00002 0.00005 -0.00001 0.00007 -0.00009 0.00004 0.00002 -0.00002 0.00011 -0.00021 0.00017 -0.00031 0.00010 0.00001 0.00025 -0.00017 -0.00022 -0.00005 -0.00015 -0.00018 -0.00014 -0.00004 0.00008 0.00029 -0.00008 0.00006 -0.00012 -0.00026 -0.00003 -0.00008 -0.00016 -0.00006 0.00001 -0.00007 0.00003 0.00003 -0.00005 0.00005 -0.00028 -0.00032 -0.00034 -0.00028 -0.00032 -0.00034 -0.00040 -0.00044 -0.00046 -0.00013 -0.00020 -0.00014 -0.00017 -0.00024 -0.00018 -0.00010 -0.00017 -0.00011 0.00016 -0.00021 0.00032 -0.00006 0.00014 -0.00024 0.00010 0.00005 0.00015 0.00015 0.00010 0.00020 -0.00000 -0.00005 0.00006 -0.00010 -0.00001 -0.00005 -0.00014 -0.00005 -0.00009 -0.00006 0.00003 -0.00001 -0.00045 -0.00002 -0.00034 -0.00042 0.00000 -0.00032 -0.00045 -0.00002 -0.00034 0.00006 -0.00032 -0.00013 -0.00003 0.00012 0.00007 0.00003 -0.00015 0.00037 0.00006 -0.00007 -0.00001 0.00003 -0.00004 0.00003 -0.00007 0.00009 0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00004 0.00002 -0.00000 0.00000 0.00039 0.00012 -0.00075 0.00011 0.00079 -0.00015 0.00013 -0.00009 0.00044 0.00012 0.00004 0.00003 -0.00019 0.00006 -0.00005 -0.00000 -0.00002 -0.00016 -0.00006 0.00005 0.00020 0.00017 -0.00009 0.00002 -0.00013 0.00004 -0.00001 -0.00005 0.00001 0.00007 -0.00002 -0.00003 0.00001 -0.00008 0.00009 0.00003 -0.00006 -0.00004 0.00006 -0.00001 0.00011 -0.00012 0.00002 0.00004 -0.00003 -0.00020 -0.00024 0.00051 -0.00032 0.00023 0.00005 0.00091 -0.00014 -0.00032 -0.00014 0.00011 -0.00025 -0.00043 0.00020 0.00020 0.00038 -0.00009 0.00000 -0.00024 -0.00031 -0.00001 -0.00018 -0.00027 -0.00014 -0.00005 -0.00015 -0.00001 -0.00003 -0.00013 0.00001 -0.00049 -0.00061 -0.00067 -0.00050 -0.00062 -0.00068 -0.00064 -0.00076 -0.00082 -0.00014 -0.00019 -0.00012 -0.00018 -0.00023 -0.00016 -0.00011 -0.00016 -0.00009 0.00009 -0.00031 0.00027 -0.00012 0.00005 -0.00035 0.00019 0.00013 0.00027 0.00026 0.00020 0.00035 0.00003 -0.00004 0.00011 0.00005 0.00013 0.00009 -0.00002 0.00007 0.00003 0.00013 0.00021 0.00017 -0.00137 -0.00007 -0.00047 -0.00131 -0.00001 -0.00041 -0.00138 -0.00008 -0.00047 0.00017 -0.00014 -0.00014 -0.00028 0.00019 0.00006 0.00005 -0.00026 0.00045 0.00017 2.94271 2.88713 2.88464 2.74635 2.88109 2.88425 2.76494 2.07162 2.08070 2.07660 2.08105 2.07393 2.07832 2.07850 2.07917 2.07380 2.07398 2.08097 2.07627 1.82881 5.76168 1.84373 4.32139 5.53716 5.10433 4.98012 3.18237 3.20045 5.41023 1.96815 1.96626 1.80074 1.92209 1.91979 1.88114 1.97148 1.96796 1.81819 1.93160 1.87200 1.89513 1.95682 1.91234 1.92926 1.87972 1.91168 1.87142 1.91311 1.94886 1.94087 1.88734 1.87017 1.90104 1.93841 1.91432 1.94635 1.87548 1.90040 1.88679 1.95014 1.91599 1.93138 1.88770 1.90779 1.86853 1.89914 2.32718 2.01915 1.90567 2.19745 2.18821 0.70742 1.61094 2.49560 1.62876 1.45175 2.16428 1.92161 0.84196 1.53542 2.61952 0.99671 1.82511 1.41641 2.62798 0.85866 0.78086 2.98697 -1.24475 -1.40817 0.79794 2.84941 2.85130 -1.22578 0.82569 0.86006 2.94612 -1.27837 3.07282 -1.12430 0.93439 -1.13951 0.94655 3.00525 3.09725 -1.09488 1.03255 0.88343 2.97449 -1.18127 -1.21097 0.88009 3.00752 -3.08845 0.36719 -0.98465 2.47098 1.11119 -1.71636 1.02077 3.09128 -1.10234 -1.20460 0.86591 2.95547 3.01410 -1.19858 0.89098 0.85496 2.94919 -1.27532 3.08226 -1.10670 0.95198 -1.15058 0.94365 3.00233 -2.78130 -0.59366 -2.04341 1.40781 -2.68773 2.14570 -0.68018 1.50746 0.05771 -1.74304 1.72901 -1.11468 -2.67996 1.51391 1.10394 1.42442 -2.68411 -0.65404 2.18933 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000019 0.001185 0.000302 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.267821e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 2 2 3 3 3 7 7 7 11 11 11 15 15 15 19 19 21 21 21 22 23 23 23 23 2 3 7 19 11 15 21 4 5 6 8 9 10 12 13 14 16 17 18 20 24 22 23 27 23 24 25 26 27 1.5573 1.5278 1.5265 1.4533 1.5246 1.5263 1.4631 1.0962 1.1011 1.0989 1.1012 1.0975 1.0998 1.0999 1.1002 1.0974 1.0975 1.1012 1.0987 0.9678 3.0487 0.9756 2.2872 2.9301 2.7007 2.6355 1.684 1.6937 2.8627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 1 1 1 8 8 9 2 2 2 12 12 13 2 2 2 16 16 17 1 1 20 2 2 2 22 21 21 21 22 22 22 22 24 24 24 25 25 26 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 23 23 23 23 23 24 3 7 19 7 19 19 11 15 21 15 21 21 4 5 6 5 6 6 8 9 10 9 10 10 12 13 14 13 14 14 16 17 18 17 18 18 20 24 24 22 23 27 27 24 25 26 24 25 26 27 25 26 27 26 27 27 23 112.7596 112.6564 103.1732 110.1383 109.9927 107.784 112.9577 112.757 104.1833 110.6756 107.2551 108.5717 112.108 109.5738 110.5374 107.7076 109.529 107.225 109.6161 111.6609 111.1995 108.1382 107.1543 108.9211 111.0673 109.6775 111.516 107.4601 108.887 108.102 111.7353 109.7721 110.667 108.1561 109.3065 107.0601 108.8245 133.351 115.6593 109.2053 125.8913 125.3721 40.48 92.3083 143.0056 93.3291 83.1724 124.0186 110.1246 48.2295 87.9618 150.0655 57.1128 104.5708 81.1682 150.59 49.1979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 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 2 3 3 7 7 1 1 1 15 15 15 21 21 21 1 1 1 11 11 11 21 21 21 1 1 1 11 11 11 15 15 15 1 20 2 2 2 21 22 25 26 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 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 19 19 21 21 21 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 19 19 19 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 24 24 23 23 23 24 24 24 24 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 20 24 20 24 20 24 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 16 17 18 22 23 27 22 23 27 22 23 27 23 23 24 25 26 19 19 19 19 44.7499 171.1564 -71.3111 -80.6794 45.7272 163.2597 163.3689 -70.2245 47.308 49.3059 168.8354 -73.2065 176.0881 -64.3823 53.5757 -65.2527 54.2768 172.2349 177.467 -62.7214 59.1674 50.6271 170.4387 -67.6725 -69.3771 50.4345 172.3233 -176.9599 21.0561 -56.4322 141.5838 63.6639 -98.3202 58.4751 177.1101 -63.1755 -69.0333 49.6017 169.3161 172.6935 -68.6715 51.0429 48.9829 168.9684 -73.0756 176.6013 -63.4132 54.5428 -65.9303 54.0552 172.0111 -159.278 -34.0102 -117.052 80.737 -153.9952 122.963 -38.8923 86.3755 3.3337 -99.8782 99.0732 -63.8584 -153.5347 86.7297 63.2473 81.6102 -153.7737 -37.4996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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=1/0/N:3,7,11,15,1,2,24,27,26,19,21,22;23;25/E:(1,2)(3,4);;/CRV:9-1,10.3,11+1,12.2;;/rA:27CCCHHHCHHHCHHHCHHHO3HO4H3MoCl2O1OCl2/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;s21;s21s22;s19s23;s23;s22s23;s21s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.564597 0.000000 1.531560 2.554921 0.000000 2.165448 2.773990 1.096746 0.000000 2.165890 3.509973 1.102885 1.790149 0.000000 2.200167 2.857687 1.099863 1.785638 1.773504 0.000000 1.533078 2.571143 2.510876 3.465113 2.725443 2.801494 0.000000 2.161539 3.515627 2.754068 3.739837 2.506440 3.161116 1.102177 0.000000 2.190483 2.801898 3.481345 4.324530 3.745670 3.814320 1.099727 1.775233 0.000000 2.202729 2.910369 2.768514 3.792455 3.058937 2.608412 1.099627 1.772485 1.787525 0.000000 2.571263 1.533085 3.164010 3.547357 4.150731 2.894748 3.001195 4.046298 3.268191 2.754447 0.000000 2.910403 2.202757 3.696884 4.311893 4.523148 3.384657 2.754326 3.820133 2.813450 2.313452 1.099627 0.000000 3.515717 2.161523 4.090178 4.269511 5.133947 3.816676 4.046195 5.111419 4.169023 3.820220 1.102185 1.772458 0.000000 2.802291 2.190533 2.828500 3.207129 3.802304 2.226752 3.268613 4.169676 3.831000 2.813939 1.099710 1.787524 1.775191 0.000000 2.554798 1.531572 3.894226 4.097557 4.696459 4.323749 3.163625 4.089674 2.827766 3.696686 2.510803 2.768490 2.753856 3.481316 0.000000 2.773860 2.165557 4.097551 4.160710 4.769306 4.759578 3.546886 4.268843 3.206366 4.311611 3.465131 3.792429 3.739759 4.324641 1.096749 0.000000 3.509877 2.165898 4.696543 4.769404 5.601386 5.000117 4.150426 5.133523 3.801584 4.523079 2.725442 3.059067 2.506272 3.745609 1.102876 1.790102 0.000000 2.857566 2.200137 4.323676 4.759521 4.999928 4.678408 2.894270 3.816040 2.225910 3.384320 2.801249 2.608177 3.160679 3.814166 1.099875 1.785625 1.773525 0.000000 1.424366 2.379981 2.404982 2.643638 2.672888 3.377239 2.407528 2.635481 2.698655 3.379189 3.757531 4.110068 4.537664 4.126983 2.741324 2.369723 3.756615 3.123044 0.000000 1.944089 3.226570 2.496500 2.814206 2.341331 3.526364 2.601338 2.410756 3.028358 3.586434 4.485484 4.770219 5.353367 4.709012 3.673561 3.280872 4.710467 3.932174 0.964662 0.000000 2.380001 1.424353 2.741481 2.369953 3.756847 3.123045 3.757468 4.537693 4.126668 4.110029 2.407491 3.379175 2.635528 2.698537 2.405100 2.644009 2.672932 3.377305 2.810750 3.612306 0.000000 2.878934 1.968846 2.826940 2.397721 3.902540 2.889807 4.162872 4.954067 4.666057 4.282177 2.321875 3.406256 2.435512 2.266695 3.165318 3.577188 3.285114 4.053595 3.587072 4.291882 0.987209 0.000000 3.213815 2.891844 2.935247 2.014459 3.742653 3.462196 4.733305 5.252986 5.284816 5.150710 3.838969 4.838554 4.084198 3.792617 3.845696 3.750533 4.142465 4.831476 3.289577 3.819614 1.606200 1.737787 0.000000 2.513855 3.275868 2.296567 1.771145 2.469500 3.337575 3.837768 3.911771 4.441213 4.574631 4.557310 5.231291 5.227607 4.576695 4.060759 3.653562 4.840220 4.748398 1.906099 1.910534 2.851554 3.381858 2.285039 0.000000 4.802863 4.575031 4.246531 3.169087 4.849174 4.715765 6.317311 6.715613 6.920550 6.723188 5.419254 6.457677 5.547384 5.234733 5.449779 5.232670 5.636171 6.471164 4.712068 5.067224 3.237079 3.152350 1.687521 3.225518 0.000000 3.217734 2.853019 2.533868 1.865330 3.488389 2.488115 4.510114 5.110771 5.233625 4.563615 3.122240 4.149257 3.412107 2.649074 4.215458 4.525499 4.472164 5.044782 3.936394 4.418341 1.938552 1.225200 1.673294 3.222624 2.690328 0.000000 4.094254 2.966460 4.549584 3.971263 5.497217 4.967974 5.430056 6.220116 5.567594 5.857749 3.810521 4.742163 3.528141 4.263413 3.095042 3.038356 2.796585 4.185469 4.092109 4.936127 1.879644 2.292457 2.285055 3.960287 3.225688 3.189694 0.000000 C6H14Cl2MoO4(3) 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=1/0/N:3,7,11,15,1,2,24,27,26,19,21,22;23;25/E:(1,2)(3,4);;/CRV:9-1,10.3,11+1,12.2;;/rA:27CCCHHHCHHHCHHHCHHHO3HO4H3MoCl2O1OCl2/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;s21;s21s22;s19s23;s23;s22s23;s21s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7915920 0.5160611 0.4149676 0 0 0 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:3,7,11,15,1,2,19,21;24;27;23;25;26/E:(1,2,3,4)(5,6)(7,8);;;;;/rA:27CCCHHHCHHHCHHHCHHHOHO3HMoClO1O1Cl0/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;s21;s21;s23;s23;s23;;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.557254 0.000000 1.527808 2.569063 0.000000 2.190121 2.767259 1.096247 0.000000 2.161864 3.508147 1.101053 1.774354 0.000000 2.172488 2.931929 1.098882 1.792955 1.770999 0.000000 1.526469 2.566415 2.504030 3.474278 2.776991 2.703619 0.000000 2.161372 3.514256 2.666967 3.712422 2.485452 2.898418 1.101242 0.000000 2.184326 2.858331 3.467415 4.337069 3.730489 3.759913 1.097476 1.780359 0.000000 2.180334 2.824339 2.827506 3.808345 3.253732 2.582025 1.099806 1.771089 1.787962 0.000000 2.569343 1.524593 2.944544 3.073145 4.020850 2.762659 3.289641 4.217986 3.786504 3.019799 0.000000 2.821010 2.177082 3.195810 3.624658 4.167063 2.727086 3.014066 3.921646 3.535157 2.402447 1.099886 0.000000 3.515543 2.159763 3.994178 3.978725 5.080517 3.838087 4.213417 5.210081 4.526759 3.924087 1.100243 1.773829 0.000000 2.863706 2.180813 2.654284 2.519130 3.737726 2.369420 3.793229 4.540234 4.494550 3.545377 1.097408 1.787593 1.779087 0.000000 2.567787 1.526315 3.922405 4.244336 4.723018 4.256306 2.946379 3.993559 2.650259 3.214872 2.509431 2.844254 2.668173 3.468124 0.000000 2.758045 2.185153 4.237021 4.574209 4.851156 4.775385 3.075604 3.974241 2.525726 3.645092 3.476114 3.822441 3.712730 4.331380 1.097524 0.000000 3.509033 2.163192 4.725569 4.862759 5.613623 5.017445 4.021396 5.079929 3.732052 4.182112 2.779381 3.267784 2.484479 3.726828 1.101191 1.780558 0.000000 2.931233 2.172684 4.257561 4.783449 5.016152 4.373664 2.759832 3.833458 2.347946 2.750277 2.721101 2.614916 2.909590 3.776708 1.098717 1.791399 1.769098 0.000000 1.453329 2.359821 2.442270 2.770521 2.648811 3.393868 2.407788 2.730539 2.607696 3.374440 3.734440 4.164251 4.505925 4.015301 2.963208 2.614185 3.838861 3.586333 0.000000 1.989067 3.226224 2.584724 3.016367 2.368339 3.562176 2.598366 2.508453 2.874240 3.631865 4.488635 4.807006 5.349189 4.664895 3.846262 3.437432 4.773665 4.342181 0.967762 0.000000 2.383742 1.463096 3.000055 2.662020 3.871882 3.623064 3.753970 4.530280 4.030195 4.184657 2.405900 3.375163 2.719768 2.602976 2.427501 2.750174 2.627240 3.386579 2.518192 3.403744 0.000000 3.227998 2.007866 3.949482 3.592418 4.843194 4.488765 4.462091 5.327394 4.576123 4.829631 2.745480 3.749037 2.663256 3.079162 2.453709 2.802842 2.231933 3.473911 3.288540 4.215750 0.975595 0.000000 3.349975 3.360864 3.797536 3.341150 4.133235 4.799917 4.684991 5.080702 4.848837 5.497686 4.583143 5.437828 5.006230 4.614436 4.001524 3.661843 4.332241 5.002570 2.395782 2.887396 2.287174 2.700678 0.000000 4.182135 4.019733 5.340128 5.334496 5.653132 6.250078 4.905060 5.412137 4.462718 5.800914 5.486118 6.121892 5.722534 6.006241 3.613139 2.697803 3.874765 4.486039 3.048746 3.575839 3.558415 3.542169 2.635450 0.000000 5.019677 4.974054 5.389706 4.824265 5.602805 6.407900 6.300011 6.624314 6.369555 7.157313 6.153476 7.063802 6.442106 6.140779 5.434419 4.963562 5.590025 6.478554 3.932743 4.246410 3.770847 3.901038 1.683966 3.076632 0.000000 3.357544 3.814948 3.083372 2.406009 3.188140 4.091718 4.744224 4.891643 5.242626 5.481930 4.737767 5.519197 5.383505 4.420484 4.909240 4.774095 5.395904 5.769246 2.720596 2.840506 2.923956 3.648233 1.693651 4.189298 2.671930 0.000000 4.879182 3.960977 5.770286 5.385192 6.441825 6.515522 5.994648 6.762877 5.800509 6.593354 4.965542 5.888617 4.770628 5.352240 3.766782 3.497590 3.356949 4.826011 4.285732 5.099188 2.930077 2.277827 2.862736 2.635832 3.090419 4.417126 0.000000 C6H14Cl2MoO4(3) 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:3,7,11,15,1,2,19,21;24;27;23;25;26/E:(1,2,3,4)(5,6)(7,8);;;;;/rA:27CCCHHHCHHHCHHHCHHHOHO3HMoClO1O1Cl0/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;s21;s21;s23;s23;s23;;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6788030 0.3972712 0.3397225 2.0109 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=1554409991. 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= 7.19D-01 3.78D-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= 8.57D-02 4.31D-02. 78 vectors produced by pass 2 Test12= 3.28D-14 1.19D-09 XBig12= 2.98D-03 1.01D-02. 78 vectors produced by pass 3 Test12= 3.28D-14 1.19D-09 XBig12= 4.59D-05 1.09D-03. 78 vectors produced by pass 4 Test12= 3.28D-14 1.19D-09 XBig12= 6.14D-07 1.01D-04. 78 vectors produced by pass 5 Test12= 3.28D-14 1.19D-09 XBig12= 4.84D-09 7.81D-06. 70 vectors produced by pass 6 Test12= 3.28D-14 1.19D-09 XBig12= 2.33D-11 4.47D-07. 24 vectors produced by pass 7 Test12= 3.28D-14 1.19D-09 XBig12= 9.96D-14 2.57D-08. 1 vectors produced by pass 8 Test12= 3.28D-14 1.19D-09 XBig12= 3.80D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 4.66D-15 Solved reduced A of dimension 563 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 -0.001209158 -0.001168112 0.030051423 0.007370690 0.039300787 0.037238033 0.012509474 -0.019454038 0.057145345 0.036041090 -0.021113973 0.068450733 -0.001182577 -0.001530109 0.001194186 -0.000775762 0.004993445 0.006539581 -0.000843492 0.003714491 -0.000681764 -0.000884037 -0.000602627 -0.000255143 0.000314338 -0.000283525 0.000129241 -0.000194680 -0.000730939 -0.001992873 -0.002920558 -0.006567405 -0.003651846 0.001185388 0.001497962 -0.003751958 0.000772630 0.000674937 -0.000358880 0.000053321 0.000896624 0.001003743 -0.003553811 -0.000647757 -0.004495301 -0.001629581 0.002368617 0.000359412 0.002590628 0.000093047 -0.000417639 0.002263854 -0.003195831 -0.000279482 -0.022099962 0.110248763 0.102352831 0.004259038 0.018316739 0.011526749 -0.074009113 0.339302396 0.403523926 -0.018797723 -0.063647490 0.082468728 0.211714398 -0.184505232 -0.437594300 0.048421578 -0.062943844 -0.235311639 -0.026730565 -0.032068083 -0.066185016 -0.016690653 -0.158907231 0.075465436 -0.155974756 0.035958388 -0.122473527 0.437594300 0.095750064 2.0050 2.0050 2.0048 2.0051 2.0089 2.0073 2.0071 2.0067 2.0067 2.0061 2.0068 2.0065 2.0066 2.0066 2.0065 2.0064 2.0064 2.0062 2.0063 2.0064 2.0080 2.0072 2.0074 2.0071 2.0072 2.0071 2.0071 2.0070 2.0065 2.0067 2.0067 2.0066 2.0067 2.0067 2.0068 2.0069 2.0069 2.0069 2.0069 2.0069 2.0069 2.0068 2.0068 2.0067 2.0067 2.0067 2.0067 2.0068 2.0068 2.0068 2.0068 2.0067 2.0067 2.0067 2.0067 2.0067 2.0066 2.0064 2.0063 2.0063 2.0065 2.0064 2.0066 2.0066 2.0066 2.0066 2.0065 2.0065 2.0063 2.0063 2.0063 2.0063 2.0063 2.0063 2.0063 2.0063 2.0063 2.0063 2.0063 2.0063 2.0062 2.0062 2.0064 2.0065 2.0069 2.0068 2.0072 2.0066 2.0067 2.0098 2.0073 2.0072 2.0074 2.0071 2.0072 2.0073 2.0073 2.0073 2.0074 2.0118 2.0077 2.0081 2.0083 2.0083 2.0085 2.0083 2.0084 2.0084 2.0084 2.0087 2.0090 2.0088 2.0089 2.0089 2.0089 2.0088 2.0088 2.0088 2.0088 2.0088 2.0088 2.0088 2.0088 2.0088 10 -1525.76063065 2.0088 PT210750.200S Wed Jun 8 18:51:12 2022 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -1525.7606306 2.008839 0. 2.000047 6.804E-9 4.145E-5 C01 [X(C6H14Cl2Mo1O4)] 3.4766901 1.9572462 -0.5419892 -0.000004230 0.000024385 -0.000018403 -0.000023840 -0.000019275 -0.000002650 0.000013036 0.000061477 0.000022507 0.000024497 -0.000018782 -0.000005727 0.000015807 0.000035069 -0.000011088 0.000028115 0.000030306 -0.000000211 -0.000027108 0.000019096 -0.000001942 -0.000019523 0.000035213 -0.000007788 -0.000029875 0.000019392 -0.000006535 -0.000006771 0.000023209 -0.000004394 -0.000004353 0.000000592 0.000002488 0.000000026 -0.000006967 0.000005851 0.000001238 -0.000033160 0.000014773 0.000029096 -0.000007800 0.000005582 -0.000004180 -0.000019486 -0.000003958 -0.000036831 -0.000018237 0.000016109 -0.000030209 -0.000024394 0.000003842 -0.000027949 -0.000018996 0.000005882 -0.000009035 0.000003881 -0.000031376 -0.000013390 0.000028304 0.000033610 0.000195053 -0.000059246 -0.000057204 -0.000098215 -0.000008189 0.000028227 0.000186904 -0.000001849 0.000068692 -0.000052358 -0.000020519 0.000001159 -0.000013560 -0.000048836 -0.000058549 -0.000072869 0.000051077 -0.000003769 -0.000019475 -0.000026266 0.000004872 302.90779999999995 AuxInfo=1/1/N:3,7,11,15,1,2,19,21;24;27;23;25;26/E:(1,2,3,4)(5,6)(7,8);;;;;/rA:27CCCHHHCHHHCHHHCHHHOHO3HMoClO1O1Cl0/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;s21;s21;s23;s23;s23;;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-C205-33 UVIQOSKI cis-2-t frequency and population ES64L-G16RevC.01 8-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(UltraFineGrid) #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:3,7,11,15,1,2,19,21;24;27;23;25;26/E:(1,2,3,4)(5,6)(7,8);;;;;/rA:27CCCHHHCHHHCHHHCHHHOHO3HMoClO1O1Cl0/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;s21;s21;s23;s23;s23;;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cis-2-t.chk #UB3PW91/Def2SVP Freq=NoRaman SCF=tight gfinput Integral(UltraFineGrid 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=-5,116=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-2-t frequency and population Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cis-2-t.chk" Charge = 0 Multiplicity = 3 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 2 2 3 3 3 7 7 7 11 11 11 15 15 15 19 19 21 21 21 22 23 23 23 23 2 3 7 19 11 15 21 4 5 6 8 9 10 12 13 14 16 17 18 20 24 22 23 27 23 24 25 26 27 1.5573 1.5278 1.5265 1.4533 1.5246 1.5263 1.4631 1.0962 1.1011 1.0989 1.1012 1.0975 1.0998 1.0999 1.1002 1.0974 1.0975 1.1012 1.0987 0.9678 3.0487 0.9756 2.2872 2.9301 2.7007 2.6355 1.684 1.6937 2.8627 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 1 8 8 9 2 2 2 12 12 13 2 2 2 16 16 17 1 1 20 2 2 2 22 21 21 21 22 22 22 22 24 24 24 25 25 26 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 23 23 23 23 23 24 3 7 19 7 19 19 11 15 21 15 21 21 4 5 6 5 6 6 8 9 10 9 10 10 12 13 14 13 14 14 16 17 18 17 18 18 20 24 24 22 23 27 27 24 25 26 24 25 26 27 25 26 27 26 27 27 23 112.7596 112.6564 103.1732 110.1383 109.9927 107.784 112.9577 112.757 104.1833 110.6756 107.2551 108.5717 112.108 109.5738 110.5374 107.7076 109.529 107.225 109.6161 111.6609 111.1995 108.1382 107.1543 108.9211 111.0673 109.6775 111.516 107.4601 108.887 108.102 111.7353 109.7721 110.667 108.1561 109.3065 107.0601 108.8245 133.351 115.6593 109.2053 125.8913 125.3721 40.48 92.3083 143.0056 93.3291 83.1724 124.0186 110.1246 48.2295 87.9618 150.0655 57.1128 104.5708 81.1682 150.59 49.1979 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 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 2 3 3 7 7 1 1 1 15 15 15 21 21 21 1 1 1 11 11 11 21 21 21 1 1 1 11 11 11 15 15 15 1 20 2 2 2 21 22 25 26 27 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 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 19 19 21 21 21 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 19 19 19 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 24 24 23 23 23 24 24 24 24 24 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 20 24 20 24 20 24 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 16 17 18 22 23 27 22 23 27 22 23 27 23 23 24 25 26 19 19 19 19 19 44.7499 171.1564 -71.3111 -80.6794 45.7272 163.2597 163.3689 -70.2245 47.308 49.3059 168.8354 -73.2065 176.0881 -64.3823 53.5757 -65.2527 54.2768 172.2349 177.467 -62.7214 59.1674 50.6271 170.4387 -67.6725 -69.3771 50.4345 172.3233 -176.9599 21.0561 -56.4322 141.5838 63.6639 -98.3202 58.4751 177.1101 -63.1755 -69.0333 49.6017 169.3161 172.6935 -68.6715 51.0429 48.9829 168.9684 -73.0756 176.6013 -63.4132 54.5428 -65.9303 54.0552 172.0111 -159.278 -34.0102 -117.052 80.737 -153.9952 122.963 -38.8923 86.3755 3.3337 -99.8782 99.0732 -63.8584 -153.5347 86.7297 63.2473 81.6102 -153.7737 -37.4996 125.4297 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00208 0.00224 0.00255 0.00294 0.00341 0.00396 0.00529 0.00785 0.00989 0.01205 0.01992 0.02013 0.02963 0.03491 0.03846 0.04016 0.04173 0.04219 0.04242 0.04321 0.04344 0.04393 0.04447 0.04498 0.04531 0.04977 0.05474 0.05655 0.06625 0.06699 0.07829 0.08616 0.09341 0.10206 0.11100 0.11867 0.11915 0.11965 0.12212 0.12346 0.12414 0.14006 0.14062 0.14395 0.14660 0.14877 0.15441 0.15763 0.16899 0.18783 0.23298 0.25485 0.26297 0.28334 0.28489 0.30772 0.32485 0.34143 0.34182 0.34280 0.34433 0.34566 0.34698 0.34815 0.34847 0.35170 0.35248 0.35286 0.35378 0.36919 0.38515 0.42038 0.46242 0.52434 0.56877 Angle between quadratic step and forces= 61.34 degrees. 1 2 0.00058755 0.00000057 0.00000056 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.94278 2.88714 2.88461 2.74639 2.88106 2.88432 2.76485 2.07161 2.08069 2.07659 2.08105 2.07393 2.07833 2.07848 2.07916 2.07380 2.07402 2.08095 2.07628 1.82881 5.76129 1.84361 4.32213 5.53704 5.10354 4.98028 3.18224 3.20054 5.40979 1.96803 1.96622 1.80071 1.92228 1.91973 1.88119 1.97148 1.96798 1.81834 1.93165 1.87195 1.89493 1.95665 1.91242 1.92924 1.87985 1.91164 1.87143 1.91316 1.94885 1.94080 1.88737 1.87020 1.90103 1.93849 1.91423 1.94632 1.87553 1.90044 1.88674 1.95015 1.91589 1.93150 1.88768 1.90776 1.86855 1.89935 2.32741 2.01864 1.90599 2.19722 2.18816 0.70651 1.61108 2.49592 1.62890 1.45163 2.16453 1.92204 0.84176 1.53522 2.61914 0.99681 1.82510 1.41665 2.62829 0.85867 0.78103 2.98724 -1.24461 -1.40812 0.79809 2.84942 2.85133 -1.22565 0.82568 0.86055 2.94673 -1.27770 3.07332 -1.12368 0.93507 -1.13887 0.94731 3.00607 3.09738 -1.09469 1.03267 0.88361 2.97472 -1.18111 -1.21086 0.88025 3.00761 -3.08853 0.36750 -0.98493 2.47110 1.11114 -1.71601 1.02058 3.09115 -1.10262 -1.20486 0.86571 2.95512 3.01407 -1.19854 0.89087 0.85491 2.94906 -1.27541 3.08227 -1.10677 0.95195 -1.15070 0.94344 3.00216 -2.77993 -0.59359 -2.04294 1.40913 -2.68772 2.14611 -0.67880 1.50754 0.05818 -1.74320 1.72915 -1.11454 -2.67969 1.51372 1.10387 1.42437 -2.68386 -0.65449 2.18916 -0.00003 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00008 -0.00004 0.00001 0.00003 -0.00000 0.00007 -0.00009 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00002 -0.00000 0.00000 -0.00000 -0.00004 0.00001 0.00003 -0.00003 0.00004 -0.00003 0.00002 -0.00000 -0.00002 -0.00003 -0.00001 -0.00003 -0.00003 -0.00001 0.00001 0.00006 -0.00004 -0.00000 0.00000 -0.00003 -0.00000 -0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00005 -0.00002 -0.00001 -0.00003 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00001 -0.00004 0.00007 0.00003 -0.00004 0.00000 0.00011 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00006 0.00002 0.00001 -0.00003 0.00128 0.00017 -0.00115 0.00012 0.00101 0.00042 0.00017 -0.00023 0.00197 -0.00003 0.00012 0.00010 -0.00008 -0.00008 -0.00004 0.00002 0.00001 -0.00025 -0.00015 0.00017 0.00022 0.00014 -0.00006 -0.00002 -0.00012 0.00005 -0.00000 -0.00009 0.00005 0.00006 -0.00000 -0.00007 0.00004 -0.00009 0.00014 0.00005 -0.00007 -0.00006 0.00003 0.00005 0.00014 -0.00019 -0.00003 0.00004 -0.00001 -0.00036 -0.00060 0.00070 -0.00023 0.00043 -0.00029 0.00110 -0.00018 -0.00066 -0.00075 0.00029 -0.00063 -0.00142 0.00009 0.00019 0.00160 -0.00031 0.00011 -0.00024 -0.00145 -0.00030 -0.00041 -0.00059 -0.00047 -0.00038 -0.00056 -0.00044 -0.00045 -0.00063 -0.00051 -0.00079 -0.00090 -0.00094 -0.00071 -0.00082 -0.00086 -0.00085 -0.00096 -0.00100 0.00011 0.00009 0.00022 0.00012 0.00009 0.00022 0.00027 0.00024 0.00038 -0.00050 0.00044 -0.00051 0.00043 -0.00067 0.00027 0.00036 0.00030 0.00046 0.00045 0.00039 0.00055 0.00017 0.00011 0.00027 0.00008 0.00017 0.00013 -0.00001 0.00008 0.00004 0.00024 0.00033 0.00029 -0.00220 -0.00002 -0.00090 -0.00218 -0.00000 -0.00088 -0.00221 -0.00004 -0.00091 -0.00049 0.00065 -0.00023 -0.00028 0.00123 0.00013 0.00017 -0.00053 0.00137 -0.00010 -0.00007 -0.00001 -0.00004 0.00007 0.00003 -0.00004 0.00000 0.00011 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00006 0.00002 0.00001 -0.00003 0.00128 0.00017 -0.00115 0.00012 0.00101 0.00042 0.00017 -0.00023 0.00197 -0.00003 0.00012 0.00010 -0.00008 -0.00008 -0.00004 0.00002 0.00001 -0.00025 -0.00015 0.00017 0.00022 0.00014 -0.00006 -0.00002 -0.00012 0.00005 -0.00000 -0.00009 0.00005 0.00006 -0.00000 -0.00007 0.00004 -0.00009 0.00014 0.00005 -0.00007 -0.00006 0.00003 0.00005 0.00014 -0.00019 -0.00003 0.00004 -0.00001 -0.00036 -0.00060 0.00069 -0.00023 0.00043 -0.00029 0.00110 -0.00018 -0.00066 -0.00074 0.00029 -0.00063 -0.00142 0.00009 0.00019 0.00160 -0.00031 0.00011 -0.00024 -0.00145 -0.00030 -0.00041 -0.00059 -0.00047 -0.00038 -0.00056 -0.00044 -0.00045 -0.00063 -0.00051 -0.00079 -0.00090 -0.00094 -0.00071 -0.00082 -0.00086 -0.00085 -0.00096 -0.00100 0.00011 0.00009 0.00022 0.00012 0.00009 0.00022 0.00027 0.00024 0.00038 -0.00050 0.00044 -0.00051 0.00043 -0.00067 0.00027 0.00036 0.00030 0.00046 0.00045 0.00039 0.00055 0.00017 0.00011 0.00027 0.00008 0.00017 0.00013 -0.00001 0.00008 0.00004 0.00024 0.00033 0.00029 -0.00220 -0.00002 -0.00090 -0.00218 -0.00000 -0.00088 -0.00221 -0.00004 -0.00091 -0.00049 0.00065 -0.00023 -0.00028 0.00123 0.00013 0.00017 -0.00053 0.00138 -0.00010 2.94272 2.88713 2.88457 2.74647 2.88109 2.88428 2.76485 2.07171 2.08069 2.07658 2.08104 2.07393 2.07832 2.07849 2.07918 2.07380 2.07396 2.08097 2.07629 1.82878 5.76257 1.84378 4.32098 5.53717 5.10455 4.98070 3.18241 3.20031 5.41176 1.96800 1.96634 1.80081 1.92220 1.91966 1.88115 1.97150 1.96799 1.81809 1.93150 1.87212 1.89515 1.95679 1.91237 1.92922 1.87973 1.91169 1.87143 1.91307 1.94890 1.94086 1.88737 1.87013 1.90107 1.93840 1.91437 1.94637 1.87546 1.90038 1.88677 1.95020 1.91603 1.93131 1.88765 1.90780 1.86854 1.89899 2.32681 2.01933 1.90576 2.19764 2.18786 0.70761 1.61090 2.49525 1.62816 1.45192 2.16390 1.92061 0.84186 1.53541 2.62074 0.99649 1.82521 1.41641 2.62684 0.85836 0.78062 2.98666 -1.24508 -1.40850 0.79753 2.84897 2.85087 -1.22628 0.82517 0.85976 2.94584 -1.27864 3.07260 -1.12450 0.93421 -1.13973 0.94635 3.00506 3.09750 -1.09461 1.03289 0.88372 2.97480 -1.18089 -1.21059 0.88049 3.00799 -3.08903 0.36793 -0.98544 2.47153 1.11048 -1.71574 1.02094 3.09146 -1.10216 -1.20441 0.86610 2.95567 3.01424 -1.19843 0.89114 0.85499 2.94923 -1.27528 3.08226 -1.10668 0.95199 -1.15046 0.94377 3.00245 -2.78212 -0.59361 -2.04384 1.40695 -2.68773 2.14523 -0.68101 1.50750 0.05727 -1.74370 1.72981 -1.11477 -2.67997 1.51495 1.10400 1.42454 -2.68439 -0.65312 2.18906 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000019 0.002712 0.000587 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.189611e-07 def2SVP (5D, 7F) 294 A 277 A 277 487 294 66 64 1311.6444758567 27 27 27 1.00e+00 60 F 0.000000 1.557254 0.000000 1.527808 2.569063 0.000000 2.190121 2.767259 1.096247 0.000000 2.161864 3.508147 1.101053 1.774354 0.000000 2.172488 2.931929 1.098882 1.792955 1.770999 0.000000 1.526469 2.566415 2.504030 3.474278 2.776991 2.703619 0.000000 2.161372 3.514256 2.666967 3.712422 2.485452 2.898418 1.101242 0.000000 2.184326 2.858331 3.467415 4.337069 3.730489 3.759913 1.097476 1.780359 0.000000 2.180334 2.824339 2.827506 3.808345 3.253732 2.582025 1.099806 1.771089 1.787962 0.000000 2.569343 1.524593 2.944544 3.073145 4.020850 2.762659 3.289641 4.217986 3.786504 3.019799 0.000000 2.821010 2.177082 3.195810 3.624658 4.167063 2.727086 3.014066 3.921646 3.535157 2.402447 1.099886 0.000000 3.515543 2.159763 3.994178 3.978725 5.080517 3.838087 4.213417 5.210081 4.526759 3.924087 1.100243 1.773829 0.000000 2.863706 2.180813 2.654284 2.519130 3.737726 2.369420 3.793229 4.540234 4.494550 3.545377 1.097408 1.787593 1.779087 0.000000 2.567787 1.526315 3.922405 4.244336 4.723018 4.256306 2.946379 3.993559 2.650259 3.214872 2.509431 2.844254 2.668173 3.468124 0.000000 2.758045 2.185153 4.237021 4.574209 4.851156 4.775385 3.075604 3.974241 2.525726 3.645092 3.476114 3.822441 3.712730 4.331380 1.097524 0.000000 3.509033 2.163192 4.725569 4.862759 5.613623 5.017445 4.021396 5.079929 3.732052 4.182112 2.779381 3.267784 2.484479 3.726828 1.101191 1.780558 0.000000 2.931233 2.172684 4.257561 4.783449 5.016152 4.373664 2.759832 3.833458 2.347946 2.750277 2.721101 2.614916 2.909590 3.776708 1.098717 1.791399 1.769098 0.000000 1.453329 2.359821 2.442270 2.770521 2.648811 3.393868 2.407788 2.730539 2.607696 3.374440 3.734440 4.164251 4.505925 4.015301 2.963208 2.614185 3.838861 3.586333 0.000000 1.989067 3.226224 2.584724 3.016367 2.368339 3.562176 2.598366 2.508453 2.874240 3.631865 4.488635 4.807006 5.349189 4.664895 3.846262 3.437432 4.773665 4.342181 0.967762 0.000000 2.383742 1.463096 3.000055 2.662020 3.871882 3.623064 3.753970 4.530280 4.030195 4.184657 2.405900 3.375163 2.719768 2.602976 2.427501 2.750174 2.627240 3.386579 2.518192 3.403744 0.000000 3.227998 2.007866 3.949482 3.592418 4.843194 4.488765 4.462091 5.327394 4.576123 4.829631 2.745480 3.749037 2.663256 3.079162 2.453709 2.802842 2.231933 3.473911 3.288540 4.215750 0.975595 0.000000 3.349975 3.360864 3.797536 3.341150 4.133235 4.799917 4.684991 5.080702 4.848837 5.497686 4.583143 5.437828 5.006230 4.614436 4.001524 3.661843 4.332241 5.002570 2.395782 2.887396 2.287174 2.700678 0.000000 4.182135 4.019733 5.340128 5.334496 5.653132 6.250078 4.905060 5.412137 4.462718 5.800914 5.486118 6.121892 5.722534 6.006241 3.613139 2.697803 3.874765 4.486039 3.048746 3.575839 3.558415 3.542169 2.635450 0.000000 5.019677 4.974054 5.389706 4.824265 5.602805 6.407900 6.300011 6.624314 6.369555 7.157313 6.153476 7.063802 6.442106 6.140779 5.434419 4.963562 5.590025 6.478554 3.932743 4.246410 3.770847 3.901038 1.683966 3.076632 0.000000 3.357544 3.814948 3.083372 2.406009 3.188140 4.091718 4.744224 4.891643 5.242626 5.481930 4.737767 5.519197 5.383505 4.420484 4.909240 4.774095 5.395904 5.769246 2.720596 2.840506 2.923956 3.648233 1.693651 4.189298 2.671930 0.000000 4.879182 3.960977 5.770286 5.385192 6.441825 6.515522 5.994648 6.762877 5.800509 6.593354 4.965542 5.888617 4.770628 5.352240 3.766782 3.497590 3.356949 4.826011 4.285732 5.099188 2.930077 2.277827 2.862736 2.635832 3.090419 4.417126 0.000000 C6H14Cl2MoO4(3) 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:3,7,11,15,1,2,19,21;24;27;23;25;26/E:(1,2,3,4)(5,6)(7,8);;;;;/rA:27CCCHHHCHHHCHHHCHHHOHO3HMoClO1O1Cl0/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;s21;s21;s23;s23;s23;;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6788030 0.3972712 0.3397225 1 -1525.76063065 2.0088 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=1554409991. 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= 3.48D+02 8.02D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 3.28D-14 1.19D-09 XBig12= 4.07D+02 5.14D+00. 81 vectors produced by pass 2 Test12= 3.28D-14 1.19D-09 XBig12= 1.68D+01 5.26D-01. 81 vectors produced by pass 3 Test12= 3.28D-14 1.19D-09 XBig12= 4.14D-01 1.09D-01. 81 vectors produced by pass 4 Test12= 3.28D-14 1.19D-09 XBig12= 7.07D-03 1.21D-02. 81 vectors produced by pass 5 Test12= 3.28D-14 1.19D-09 XBig12= 3.74D-05 6.14D-04. 54 vectors produced by pass 6 Test12= 3.28D-14 1.19D-09 XBig12= 1.90D-07 5.39D-05. 10 vectors produced by pass 7 Test12= 3.28D-14 1.19D-09 XBig12= 7.25D-10 2.90D-06. 3 vectors produced by pass 8 Test12= 3.28D-14 1.19D-09 XBig12= 3.32D-12 1.55D-07. 3 vectors produced by pass 9 Test12= 3.28D-14 1.19D-09 XBig12= 1.69D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 556 with 84 vectors. Isotropic polarizability for W= 0.000000 159.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT5917S Wed Jun 8 18:52:56 2022 -13.0871 -0.0016 -0.0014 -0.0005 13.8391 28.5125 47.9243 64.3657 88.5135 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 41.5906 61.8389 88.4520 100.7692 116.4591 141.8575 163.0714 168.5818 183.2269 200.1906 210.3825 220.0309 224.5237 235.2827 269.5326 278.2160 279.6809 294.7630 309.7952 357.8896 365.1194 377.8617 401.9570 411.5478 430.2819 482.8514 499.0349 518.6556 556.8587 605.8255 684.4262 833.6469 892.4223 934.2492 937.6292 951.4848 953.9532 960.2329 1000.1771 1012.0870 1020.7646 1124.0363 1141.1947 1171.1286 1192.7124 1225.3656 1264.7137 1313.8804 1371.3343 1386.5369 1388.9143 1399.5706 1406.7784 1442.5219 1447.6700 1448.9589 1451.3772 1469.6624 1471.3679 1473.2887 1495.8244 3057.2689 3057.8943 3062.5223 3064.3601 3144.2324 3146.3803 3149.8524 3152.8748 3176.5240 3177.1080 3181.8718 3193.3010 3663.1559 3819.1934 12.0020 5.2881 6.9056 4.9501 12.4595 4.4461 7.3240 4.5842 6.8257 5.2106 10.0325 1.3879 5.8714 1.0446 1.6029 1.3514 19.7883 1.7894 1.6058 1.8504 2.2157 7.7662 2.0761 2.3926 2.9181 2.5923 2.3645 2.6756 2.3335 1.9346 3.1069 3.4346 2.2431 1.4985 1.4263 2.0756 1.9187 8.2133 1.2764 1.3362 15.3858 1.5694 1.8342 2.4237 1.8134 2.9720 2.9781 1.4547 1.7124 1.3218 1.3900 1.2658 1.2514 1.0583 1.0494 1.0557 1.0492 1.0618 1.0632 1.0600 1.1672 1.0387 1.0385 1.0384 1.0397 1.1025 1.1029 1.1019 1.1021 1.1041 1.1044 1.1054 1.1040 1.0671 1.0668 0.0122 0.0119 0.0318 0.0296 0.0996 0.0527 0.1148 0.0768 0.1350 0.1230 0.2616 0.0396 0.1744 0.0341 0.0686 0.0616 0.9120 0.0916 0.0908 0.1396 0.1740 0.6533 0.1976 0.2388 0.3183 0.3561 0.3469 0.4241 0.4263 0.4183 0.8575 1.4063 1.0525 0.7706 0.7388 1.1071 1.0287 4.4619 0.7523 0.8064 9.4454 1.1683 1.4074 1.9586 1.5199 2.6292 2.8066 1.4796 1.8973 1.4972 1.5798 1.4608 1.4592 1.2974 1.2957 1.3059 1.3022 1.3512 1.3562 1.3556 1.5387 5.7203 5.7212 5.7381 5.7520 6.4220 6.4328 6.4413 6.4548 6.5639 6.5683 6.5940 6.6329 8.4363 9.1683 3.4882 0.2143 9.9398 0.9459 20.2227 1.8142 11.0778 11.0930 3.9886 10.0026 8.0769 0.4987 10.5427 0.5317 9.4557 6.8195 7.3529 3.2983 10.7760 23.8360 9.3956 39.0069 35.0246 9.3919 36.8972 58.5001 1.6293 66.0105 38.7549 67.0996 10.7947 6.5136 146.7784 1.0592 1.0206 58.9538 10.6509 358.3590 1.3242 1.6100 188.3623 32.2160 378.8572 29.3820 0.0060 10.3642 3.2719 24.8101 36.9866 27.1579 0.8216 34.4337 24.2187 0.9019 13.0967 3.8094 6.2576 9.5076 12.7712 1.6312 18.2093 7.5662 3.8088 13.8910 13.7982 6.6048 3.8280 21.9638 18.3675 11.0806 3.0748 0.4531 1.7195 187.9216 108.3027 -0.02 0.01 0.01 0.09 0.00 -0.03 -0.01 0.03 0.06 0.03 0.01 0.02 -0.09 0.02 0.07 0.02 0.07 0.13 -0.08 0.03 0.09 -0.14 0.04 0.11 -0.11 0.02 0.06 -0.04 0.06 0.15 0.19 0.06 0.05 0.17 0.10 0.12 0.27 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0.138076 0.317931 16 0.135349e+01 0.131456 0.302688 17 0.135013e+01 0.130376 0.300201 18 0.131774e+01 0.119831 0.275921 19 0.128908e+01 0.110281 0.253931 20 0.121626e+01 0.085026 0.195779 21 0.120731e+01 0.081817 0.188392 22 0.119256e+01 0.076481 0.176104 23 0.116788e+01 0.067397 0.155187 24 0.115908e+01 0.064112 0.147623 25 0.114335e+01 0.058181 0.133966 26 0.110777e+01 0.044450 0.102351 27 0.109888e+01 0.040948 0.094287 28 0.108915e+01 0.037086 0.085395 29 0.107304e+01 0.030617 0.070497 30 0.105680e+01 0.023991 0.055242 0.300000e+01 0.477121 1.098612 0.222821e+09 8.347956 19.221879 0.286741e+07 6.457490 14.868921 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -1525.7606306 2.008839 0. 2.000047 3.834E-9 4.145E-5 0.2071095 0.2248401 -1525.5357905 -1525.5348463 -1525.5995223 C01 [X(C6H14Cl2Mo1O4)] 0.7735699 1.3499496 3.7136464 0.2793089 -0.0692016 -0.2082746 0.0103407 0.4014912 -0.0728199 0.1516294 0.1122023 0.9696953 0.3544948 0.122474 0.28406 -0.0030487 0.5545244 0.4085645 -0.0492181 0.1576129 0.8743122 -0.0316521 0.0415751 -0.0523187 0.0221014 -0.158055 0.0676964 -0.0362726 -0.0244791 -0.0969425 0.0423145 -0.0434733 -0.0337577 -0.0379338 -0.0037637 -0.0205075 0.0104512 -0.0293362 0.1504983 -0.1134853 0.0245706 0.0368739 -0.0148372 0.0517973 0.0332865 0.0777042 0.0123248 0.0714129 0.0906325 0.0037354 0.0217943 0.0074988 0.0770598 -0.0208914 -0.0036014 0.0112657 -0.119773 0.0013931 -0.0301556 -0.0345655 -0.0229192 -0.0866932 -0.0570809 -0.0222928 -0.0361455 -0.0897835 -0.1127124 -0.0058036 -0.0099254 0.0494831 0.0612797 -0.0192434 0.0304145 -0.0107514 0.0808384 0.0805664 0.0385155 -0.0276072 0.0220385 -0.0547711 0.0326252 -0.0205436 0.0659646 0.0423276 0.0740727 0.0043784 0.0644536 -0.0214446 0.0589108 -0.014211 0.0332236 -0.0250117 -0.0776564 -0.0118348 -0.0140399 0.0323291 -0.0005572 -0.0364259 0.0154522 0.0195519 0.0037318 -0.1413521 0.0681614 -0.0446981 -0.0532253 -0.0443893 0.0195503 -0.0719172 -0.0307415 -0.0511376 -0.0450794 -0.1144207 0.0086167 0.0273066 0.0260975 0.0821541 0.0149762 -0.0392093 0.0122465 0.0681758 0.0845215 0.0467081 -0.0020545 0.032187 -0.062972 0.0519609 0.0020099 0.0147187 0.0518143 -0.0647009 0.0619645 0.0116748 0.0029704 -0.1402155 -0.0427611 0.0152156 0.0637776 -0.1575527 0.0497591 -0.0118 0.037933 0.0016892 0.0571797 0.0638243 0.0385278 0.0922018 0.0848993 -0.0932793 0.001657 -0.0365561 -0.0522781 0.0410073 0.0099541 -0.0500583 0.023351 0.1116832 0.1036104 -0.0281118 -0.0422447 -0.0034582 0.0133748 -0.0744009 -0.0290397 -0.099144 -0.0347745 -0.5288913 -0.0970258 -0.0260778 -0.1003852 -0.5814154 -0.197961 -0.2182567 -0.1908591 -1.3841972 0.3077506 0.0351326 -0.0222112 0.0622885 0.3329773 -0.0021942 -0.0481844 -0.0142531 0.2558968 -0.5567294 -0.0250077 -0.1615825 -0.0176364 -0.6891084 -0.3986074 0.0059885 -0.2973365 -1.5333775 0.2898106 0.0062549 0.1632301 0.0409948 0.2800218 -0.1116578 -0.0271435 -0.1196937 0.5254064 1.7703175 -0.9681758 0.9443555 -0.972753 2.0969566 0.2109136 0.9786796 0.1986146 3.5841905 -0.2729113 0.0885147 -0.0425455 0.3237366 -0.5225592 0.141765 -0.1456387 0.0993644 -0.2975742 -0.3887209 0.0231994 -0.2128223 0.0010147 -0.5369951 -0.4092447 -0.234236 -0.3681191 -1.6442323 -0.9198177 0.5337288 -0.4715509 0.5418482 -0.9529611 0.3705077 -0.4406972 0.3126907 -0.8438737 -0.3875579 0.2964676 -0.186691 0.1473514 -0.3023493 0.0919719 0.0317377 0.0861996 -0.4049821 166.9966116|1.7207463|146.5276009|9.2618164|0.1124585|164.7703919 -0.000004250 0.000024394 -0.000018377 -0.000023808 -0.000019259 -0.000002627 0.000013034 0.000061482 0.000022497 0.000024500 -0.000018780 -0.000005726 0.000015805 0.000035068 -0.000011087 0.000028115 0.000030306 -0.000000214 -0.000027113 0.000019087 -0.000001947 -0.000019530 0.000035215 -0.000007787 -0.000029872 0.000019383 -0.000006529 -0.000006768 0.000023209 -0.000004408 -0.000004351 0.000000597 0.000002478 0.000000022 -0.000006973 0.000005842 0.000001240 -0.000033160 0.000014775 0.000029094 -0.000007796 0.000005582 -0.000004171 -0.000019495 -0.000003957 -0.000036832 -0.000018237 0.000016109 -0.000030217 -0.000024393 0.000003841 -0.000027949 -0.000019000 0.000005878 -0.000009043 0.000003880 -0.000031365 -0.000013381 0.000028303 0.000033607 0.000195060 -0.000059254 -0.000057209 -0.000098231 -0.000008187 0.000028223 0.000186892 -0.000001864 0.000068701 -0.000052362 -0.000020519 0.000001167 -0.000013553 -0.000048833 -0.000058563 -0.000072857 0.000051096 -0.000003774 -0.000019473 -0.000026271 0.000004869 302.90779999999995 AuxInfo=1/1/N:3,7,11,15,1,2,19,21;24;27;23;25;26/E:(1,2,3,4)(5,6)(7,8);;;;;/rA:27CCCHHHCHHHCHHHCHHHOHO3HMoClO1O1Cl0/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;s21;s21;s23;s23;s23;;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 8-Jun-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 75 C1[X(C6H14Cl2MoO4)] UB3PW91 def2SVP Stability #UB3PW91/Def2SVP Stable SCF=tight gfinput Integral(UltraFineGrid) #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:3,7,11,15,1,2,19,21;24;27;23;25;26/E:(1,2,3,4)(5,6)(7,8);;;;;/rA:27CCCHHHCHHHCHHHCHHHOHO3HMoClO1O1Cl0/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;s21;s21;s23;s23;s23;;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cis-2-t.chk #UB3PW91/Def2SVP Stable SCF=tight gfinput Integral(UltraFineGrid) #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=-5,116=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-2-t wfn stability Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cis-2-t.chk" Charge = 0 Multiplicity = 3 def2SVP (5D, 7F) 294 A 277 A 277 487 294 66 64 1311.6444758567 27 27 27 1.00e+00 60 F 0.000000 1.557254 0.000000 1.527808 2.569063 0.000000 2.190121 2.767259 1.096247 0.000000 2.161864 3.508147 1.101053 1.774354 0.000000 2.172488 2.931929 1.098882 1.792955 1.770999 0.000000 1.526469 2.566415 2.504030 3.474278 2.776991 2.703619 0.000000 2.161372 3.514256 2.666967 3.712422 2.485452 2.898418 1.101242 0.000000 2.184326 2.858331 3.467415 4.337069 3.730489 3.759913 1.097476 1.780359 0.000000 2.180334 2.824339 2.827506 3.808345 3.253732 2.582025 1.099806 1.771089 1.787962 0.000000 2.569343 1.524593 2.944544 3.073145 4.020850 2.762659 3.289641 4.217986 3.786504 3.019799 0.000000 2.821010 2.177082 3.195810 3.624658 4.167063 2.727086 3.014066 3.921646 3.535157 2.402447 1.099886 0.000000 3.515543 2.159763 3.994178 3.978725 5.080517 3.838087 4.213417 5.210081 4.526759 3.924087 1.100243 1.773829 0.000000 2.863706 2.180813 2.654284 2.519130 3.737726 2.369420 3.793229 4.540234 4.494550 3.545377 1.097408 1.787593 1.779087 0.000000 2.567787 1.526315 3.922405 4.244336 4.723018 4.256306 2.946379 3.993559 2.650259 3.214872 2.509431 2.844254 2.668173 3.468124 0.000000 2.758045 2.185153 4.237021 4.574209 4.851156 4.775385 3.075604 3.974241 2.525726 3.645092 3.476114 3.822441 3.712730 4.331380 1.097524 0.000000 3.509033 2.163192 4.725569 4.862759 5.613623 5.017445 4.021396 5.079929 3.732052 4.182112 2.779381 3.267784 2.484479 3.726828 1.101191 1.780558 0.000000 2.931233 2.172684 4.257561 4.783449 5.016152 4.373664 2.759832 3.833458 2.347946 2.750277 2.721101 2.614916 2.909590 3.776708 1.098717 1.791399 1.769098 0.000000 1.453329 2.359821 2.442270 2.770521 2.648811 3.393868 2.407788 2.730539 2.607696 3.374440 3.734440 4.164251 4.505925 4.015301 2.963208 2.614185 3.838861 3.586333 0.000000 1.989067 3.226224 2.584724 3.016367 2.368339 3.562176 2.598366 2.508453 2.874240 3.631865 4.488635 4.807006 5.349189 4.664895 3.846262 3.437432 4.773665 4.342181 0.967762 0.000000 2.383742 1.463096 3.000055 2.662020 3.871882 3.623064 3.753970 4.530280 4.030195 4.184657 2.405900 3.375163 2.719768 2.602976 2.427501 2.750174 2.627240 3.386579 2.518192 3.403744 0.000000 3.227998 2.007866 3.949482 3.592418 4.843194 4.488765 4.462091 5.327394 4.576123 4.829631 2.745480 3.749037 2.663256 3.079162 2.453709 2.802842 2.231933 3.473911 3.288540 4.215750 0.975595 0.000000 3.349975 3.360864 3.797536 3.341150 4.133235 4.799917 4.684991 5.080702 4.848837 5.497686 4.583143 5.437828 5.006230 4.614436 4.001524 3.661843 4.332241 5.002570 2.395782 2.887396 2.287174 2.700678 0.000000 4.182135 4.019733 5.340128 5.334496 5.653132 6.250078 4.905060 5.412137 4.462718 5.800914 5.486118 6.121892 5.722534 6.006241 3.613139 2.697803 3.874765 4.486039 3.048746 3.575839 3.558415 3.542169 2.635450 0.000000 5.019677 4.974054 5.389706 4.824265 5.602805 6.407900 6.300011 6.624314 6.369555 7.157313 6.153476 7.063802 6.442106 6.140779 5.434419 4.963562 5.590025 6.478554 3.932743 4.246410 3.770847 3.901038 1.683966 3.076632 0.000000 3.357544 3.814948 3.083372 2.406009 3.188140 4.091718 4.744224 4.891643 5.242626 5.481930 4.737767 5.519197 5.383505 4.420484 4.909240 4.774095 5.395904 5.769246 2.720596 2.840506 2.923956 3.648233 1.693651 4.189298 2.671930 0.000000 4.879182 3.960977 5.770286 5.385192 6.441825 6.515522 5.994648 6.762877 5.800509 6.593354 4.965542 5.888617 4.770628 5.352240 3.766782 3.497590 3.356949 4.826011 4.285732 5.099188 2.930077 2.277827 2.862736 2.635832 3.090419 4.417126 0.000000 C6H14Cl2MoO4(3) 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:3,7,11,15,1,2,19,21;24;27;23;25;26/E:(1,2,3,4)(5,6)(7,8);;;;;/rA:27CCCHHHCHHHCHHHCHHHOHO3HMoClO1O1Cl0/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;s21;s21;s23;s23;s23;;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6788030 0.3972712 0.3397225 1 -1525.76063065 2.0088 PT2777.700S Wed Jun 8 18:53:43 2022 GINC-C205-33 UVIQOSKI 2022-06-08T00:00:00.000 0 cis-2-t wfn stability 0 3 Version=ES64L-G16RevC.01 HF=-1525.7606306 S2=2.008839 S2-1=0. S2A=2.000047 RMSD=2.885e-09 PG=C01 [X(C6H14Cl2Mo1O4)] 0 1.1944987447 -0.8440116614 -0.6429462264 0 -0.3614403343 -0.8055320271 -0.5918210023 0 1.7723814351 -2.1422764726 -0.0819142535 0 1.2851123264 -3.0279693716 -0.5060306498 0 2.8451430522 -2.2027915301 -0.3224076403 0 1.6827291683 -2.1626452182 1.0131151883 0 1.8353703531 0.3576637058 0.0465230658 0 2.9317303691 0.2573198321 0.0208492929 0 1.5668053751 1.2995605996 -0.4486092142 0 1.5394492296 0.4137889987 1.1042815578 0 -0.9249504119 -1.2926866451 0.7384118009 0 -0.5423286874 -0.6892700004 1.5746161469 0 -2.0207966631 -1.1944899489 0.7347632838 0 -0.6776451107 -2.3465883106 0.9185115576 0 -0.9301696725 0.5652511017 -0.9483856441 0 -0.490656109 0.9594965979 -1.8735655663 0 -2.0196280949 0.4910524868 -1.0904989732 0 -0.7595814257 1.2802229537 -0.1317492939 0 1.4817195292 -0.7455995014 -2.0642082292 0 2.4384415714 -0.8105914743 -2.1946798253 0 -0.7775950025 -1.7635466241 -1.6163561221 0 -1.696386112 -1.5707346267 -1.8817479801 0 0.3090294435 -2.1769239207 -3.5860090655 0 -0.1104074706 0.2754074028 -4.455343131 0 0.0738945752 -2.7125570281 -5.1651073943 0 1.334015501 -3.3329477081 -2.8921312557 0 -2.3109686994 -1.1106145996 -4.0262933367 Gaussian 16 8-Jun-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 75 C1[X(C6H14Cl2MoO4)] UB3PW91 def2SVP SP #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(UltraFineGrid) #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:3,7,11,15,1,2,19,21;24;27;23;25;26/E:(1,2,3,4)(5,6)(7,8);;;;;/rA:27CCCHHHCHHHCHHHCHHHOHO3HMoClO1O1Cl0/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;s21;s21;s23;s23;s23;;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cis-2-t.chk #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(UltraFineGrid) #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=-5,116=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-2-t NBO analysis Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cis-2-t.chk" Charge = 0 Multiplicity = 3 def2SVP (5D, 7F) 294 A 277 A 277 487 294 66 64 1311.6444758567 27 27 27 1.00e+00 60 F 0.000000 1.557254 0.000000 1.527808 2.569063 0.000000 2.190121 2.767259 1.096247 0.000000 2.161864 3.508147 1.101053 1.774354 0.000000 2.172488 2.931929 1.098882 1.792955 1.770999 0.000000 1.526469 2.566415 2.504030 3.474278 2.776991 2.703619 0.000000 2.161372 3.514256 2.666967 3.712422 2.485452 2.898418 1.101242 0.000000 2.184326 2.858331 3.467415 4.337069 3.730489 3.759913 1.097476 1.780359 0.000000 2.180334 2.824339 2.827506 3.808345 3.253732 2.582025 1.099806 1.771089 1.787962 0.000000 2.569343 1.524593 2.944544 3.073145 4.020850 2.762659 3.289641 4.217986 3.786504 3.019799 0.000000 2.821010 2.177082 3.195810 3.624658 4.167063 2.727086 3.014066 3.921646 3.535157 2.402447 1.099886 0.000000 3.515543 2.159763 3.994178 3.978725 5.080517 3.838087 4.213417 5.210081 4.526759 3.924087 1.100243 1.773829 0.000000 2.863706 2.180813 2.654284 2.519130 3.737726 2.369420 3.793229 4.540234 4.494550 3.545377 1.097408 1.787593 1.779087 0.000000 2.567787 1.526315 3.922405 4.244336 4.723018 4.256306 2.946379 3.993559 2.650259 3.214872 2.509431 2.844254 2.668173 3.468124 0.000000 2.758045 2.185153 4.237021 4.574209 4.851156 4.775385 3.075604 3.974241 2.525726 3.645092 3.476114 3.822441 3.712730 4.331380 1.097524 0.000000 3.509033 2.163192 4.725569 4.862759 5.613623 5.017445 4.021396 5.079929 3.732052 4.182112 2.779381 3.267784 2.484479 3.726828 1.101191 1.780558 0.000000 2.931233 2.172684 4.257561 4.783449 5.016152 4.373664 2.759832 3.833458 2.347946 2.750277 2.721101 2.614916 2.909590 3.776708 1.098717 1.791399 1.769098 0.000000 1.453329 2.359821 2.442270 2.770521 2.648811 3.393868 2.407788 2.730539 2.607696 3.374440 3.734440 4.164251 4.505925 4.015301 2.963208 2.614185 3.838861 3.586333 0.000000 1.989067 3.226224 2.584724 3.016367 2.368339 3.562176 2.598366 2.508453 2.874240 3.631865 4.488635 4.807006 5.349189 4.664895 3.846262 3.437432 4.773665 4.342181 0.967762 0.000000 2.383742 1.463096 3.000055 2.662020 3.871882 3.623064 3.753970 4.530280 4.030195 4.184657 2.405900 3.375163 2.719768 2.602976 2.427501 2.750174 2.627240 3.386579 2.518192 3.403744 0.000000 3.227998 2.007866 3.949482 3.592418 4.843194 4.488765 4.462091 5.327394 4.576123 4.829631 2.745480 3.749037 2.663256 3.079162 2.453709 2.802842 2.231933 3.473911 3.288540 4.215750 0.975595 0.000000 3.349975 3.360864 3.797536 3.341150 4.133235 4.799917 4.684991 5.080702 4.848837 5.497686 4.583143 5.437828 5.006230 4.614436 4.001524 3.661843 4.332241 5.002570 2.395782 2.887396 2.287174 2.700678 0.000000 4.182135 4.019733 5.340128 5.334496 5.653132 6.250078 4.905060 5.412137 4.462718 5.800914 5.486118 6.121892 5.722534 6.006241 3.613139 2.697803 3.874765 4.486039 3.048746 3.575839 3.558415 3.542169 2.635450 0.000000 5.019677 4.974054 5.389706 4.824265 5.602805 6.407900 6.300011 6.624314 6.369555 7.157313 6.153476 7.063802 6.442106 6.140779 5.434419 4.963562 5.590025 6.478554 3.932743 4.246410 3.770847 3.901038 1.683966 3.076632 0.000000 3.357544 3.814948 3.083372 2.406009 3.188140 4.091718 4.744224 4.891643 5.242626 5.481930 4.737767 5.519197 5.383505 4.420484 4.909240 4.774095 5.395904 5.769246 2.720596 2.840506 2.923956 3.648233 1.693651 4.189298 2.671930 0.000000 4.879182 3.960977 5.770286 5.385192 6.441825 6.515522 5.994648 6.762877 5.800509 6.593354 4.965542 5.888617 4.770628 5.352240 3.766782 3.497590 3.356949 4.826011 4.285732 5.099188 2.930077 2.277827 2.862736 2.635832 3.090419 4.417126 0.000000 C6H14Cl2MoO4(3) 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:3,7,11,15,1,2,19,21;24;27;23;25;26/E:(1,2,3,4)(5,6)(7,8);;;;;/rA:27CCCHHHCHHHCHHHCHHHOHO3HMoClO1O1Cl0/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;s21;s21;s23;s23;s23;;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6788030 0.3972712 0.3397225 1 -1525.76063065 2.0088 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 0.00290 0.00466 0.00022 -0.00001 -0.00001 -0.00003 -0.00045 0.00002 0.00003 0.00011 -0.00046 0.00000 0.00002 0.00000 0.00010 -0.00000 0.00004 0.00016 0.01082 0.00024 0.01641 0.00001 0.00006 0.15599 -0.00830 -0.00754 0.16720 1.63152 2.61953 0.12180 -0.03331 -0.02279 -0.06462 -0.25353 0.05494 0.07219 0.24534 -0.25656 0.00418 0.05014 0.00995 0.05380 -0.00001 0.08411 0.36802 -3.28078 0.54107 -4.97404 0.02089 -0.00925 34.19824 2.51593 2.28523 36.65547 0.58217 0.93471 0.04346 -0.01189 -0.00813 -0.02306 -0.09047 0.01960 0.02576 0.08754 -0.09155 0.00149 0.01789 0.00355 0.01920 -0.00000 0.03001 0.13132 -1.17066 0.19307 -1.77486 0.00746 -0.00330 12.20278 0.89774 0.81543 13.07958 0.54422 0.87378 0.04063 -0.01111 -0.00760 -0.02155 -0.08457 0.01832 0.02408 0.08184 -0.08558 0.00140 0.01672 0.00332 0.01795 -0.00000 0.02806 0.12276 -1.09435 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-0.708 -0.672 1.38 4 H 1 -0.4483 0.8316 0.3278 0.1061 -0.3147 0.9433 0.8876 0.4576 0.0528 -0.0024 -0.0023 0.0048 -1.297 -1.239 2.536 -0.463 -0.442 0.905 -0.433 -0.413 0.846 5 H 1 -0.0108 0.5555 0.8314 -0.2787 0.7969 -0.536 0.9603 0.2375 -0.1462 -0.0017 -0.0016 0.0033 -0.901 -0.872 1.773 -0.322 -0.311 0.633 -0.301 -0.291 0.592 6 H 1 -0.0967 0.9198 0.3804 -0.2045 -0.3924 0.8968 0.9741 0.0089 0.226 -0.002 -0.0019 0.0038 -0.264 -0.252 0.516 -0.094 -0.09 0.184 -0.088 -0.084 0.172 7 C 13 -0.3109 0.7931 0.5238 -0.1921 -0.5922 0.7826 0.9308 0.1427 0.3364 -0.0017 -0.0015 0.0032 -0.898 -0.823 1.721 -0.32 -0.294 0.614 -0.3 -0.275 0.574 8 H 1 -0.0888 0.821 0.5639 -0.3782 -0.5515 0.7435 0.9214 -0.1472 0.3595 -0.0022 -0.002 0.0041 -1.157 -1.044 2.201 -0.413 -0.373 0.785 -0.386 -0.348 0.734 9 H 1 -0.0767 0.6361 0.7678 0.1429 0.7691 -0.6229 0.9868 -0.062 0.1499 -0.0014 -0.0013 0.0027 -0.721 -0.704 1.425 -0.257 -0.251 0.509 -0.24 -0.235 0.475 10 H 1 0.1785 -0.4575 0.8711 0.3292 0.8621 0.3853 0.9272 -0.218 -0.3045 -0.0021 -0.0019 0.0041 -0.284 -0.26 0.544 -0.101 -0.093 0.194 -0.095 -0.087 0.182 11 C 13 0.1722 -0.2406 0.9552 0.249 0.9488 0.1941 0.9531 -0.2044 -0.2234 -0.0014 -0.0014 0.0028 -0.773 -0.734 1.507 -0.276 -0.262 0.538 -0.258 -0.245 0.503 12 H 1 0.2868 -0.3654 0.8856 0.4532 0.8662 0.2106 0.844 -0.3409 -0.414 -0.002 -0.0018 0.0038 -1.07 -0.972 2.041 -0.382 -0.347 0.728 -0.357 -0.324 0.681 13 H 1 0.336 -0.5701 0.7498 0.2872 0.8201 0.4949 0.897 -0.0491 -0.4393 -0.0021 -0.002 0.0041 -1.127 -1.045 2.172 -0.402 -0.373 0.775 -0.376 -0.349 0.724 14 H 1 0.15 0.3777 0.9137 0.5001 0.7682 -0.3997 0.8529 -0.5169 0.0737 -0.0039 -0.0032 0.0071 -0.526 -0.428 0.954 -0.188 -0.153 0.34 -0.175 -0.143 0.318 15 C 13 0.428 0.8642 0.2645 -0.2684 -0.1579 0.9503 0.863 -0.4778 0.1644 -0.0054 -0.0048 0.0102 -2.889 -2.578 5.467 -1.031 -0.92 1.951 -0.964 -0.86 1.824 16 H 1 -0.2347 -0.454 0.8595 0.5563 0.6624 0.5018 0.7971 -0.5959 -0.0971 -0.0038 -0.0033 0.0071 -2.023 -1.758 3.78 -0.722 -0.627 1.349 -0.675 -0.586 1.261 17 H 1 0.0726 0.313 0.947 0.4661 0.8288 -0.3096 0.8818 -0.4639 0.0857 -0.0021 -0.002 0.0042 -1.144 -1.086 2.23 -0.408 -0.388 0.796 -0.382 -0.362 0.744 18 H 1 -0.1123 0.392 0.9131 0.4285 0.8481 -0.3115 0.8965 -0.3563 0.2632 -0.009 -6.0E-4 0.0097 0.654 0.046 -0.701 0.233 0.017 -0.25 0.218 0.016 -0.234 19 O 17 -0.5115 0.7486 0.4218 -0.2301 -0.5923 0.7721 0.8279 0.2979 0.4752 -0.0074 -0.0066 0.014 -3.937 -3.539 7.476 -1.405 -1.263 2.668 -1.313 -1.18 2.494 20 H 1 0.3039 0.7534 0.5832 0.9527 -0.2382 -0.1887 0.0032 -0.6129 0.7901 -0.0188 -0.011 0.0297 1.357 0.795 -2.152 0.484 0.284 -0.768 0.453 0.265 -0.718 21 O 17 0.3819 -0.2599 0.8869 0.4781 0.8768 0.051 0.7909 -0.4045 -0.4591 -0.011 -0.0018 0.0129 -5.886 -0.971 6.857 -2.1 -0.346 2.447 -1.963 -0.324 2.287 22 H 1 0.91 0.3908 -0.1384 4.0E-4 0.333 0.9429 -0.4146 0.8582 -0.3028 -0.1498 0.0672 0.0826 5.232 -2.349 -2.884 1.867 -0.838 -1.029 1.745 -0.783 -0.962 23 Mo 95 0.7775 0.4691 -0.4187 -0.591 0.7726 -0.2319 0.2147 0.4278 0.878 -1.6158 -1.5492 3.165 -84.567 -81.08 165.648 -30.176 -28.932 59.107 -28.209 -27.046 55.254 24 Cl 35 0.0491 0.255 0.9657 -0.1929 0.9511 -0.2413 0.98 0.1745 -0.0959 -0.2689 -0.0782 0.3471 19.457 5.661 -25.119 6.943 2.02 -8.963 6.49 1.888 -8.379 25 O 17 -0.0427 0.2337 0.9714 0.6969 -0.6897 0.1966 0.7159 0.6853 -0.1334 -0.2562 -0.0707 0.3269 18.535 5.119 -23.654 6.614 1.827 -8.44 6.183 1.707 -7.89 26 O 17 10.0842 -1.5785 0.7448 10.2341 -110.2125 -112.9212 -103.4201 0.4595 1.8319 8.4954 -1.3612 -4.0699 5.4312 0.4595 1.8319 8.4954 30.3099 15.4175 -3.6943 6.1605 5.8886 1.9581 -7.8240 15.2743 7.5965 3.1429 -2569.6949 -1249.0298 -731.7469 -10.2255 6.0958 -22.3552 30.2938 20.5884 20.5565 -634.7376 -540.2303 -307.6809 7.4479 4.2469 -5.8589 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A) GINC-C205-33 UVIQOSKI 2022-06-08T00:00:00.000 0 cis-2-t NBOanalysis 0 3 Version=ES64L-G16RevC.01 State=3-A HF=-1525.7606306 S2=2.008839 S2-1=0. S2A=2.000047 RMSD=3.306e-09 Dipole=0.7735719,1.34995,3.7136487 Quadrupole=6.0638799,-5.0001587,-1.0637212,4.5363705,-1.7276421,0.3031385 PG=C01 [X(C6H14Cl2Mo1O4)] 0 1.1944987447 -0.8440116614 -0.6429462264 0 -0.3614403343 -0.8055320271 -0.5918210023 0 1.7723814351 -2.1422764726 -0.0819142535 0 1.2851123264 -3.0279693716 -0.5060306498 0 2.8451430522 -2.2027915301 -0.3224076403 0 1.6827291683 -2.1626452182 1.0131151883 0 1.8353703531 0.3576637058 0.0465230658 0 2.9317303691 0.2573198321 0.0208492929 0 1.5668053751 1.2995605996 -0.4486092142 0 1.5394492296 0.4137889987 1.1042815578 0 -0.9249504119 -1.2926866451 0.7384118009 0 -0.5423286874 -0.6892700004 1.5746161469 0 -2.0207966631 -1.1944899489 0.7347632838 0 -0.6776451107 -2.3465883106 0.9185115576 0 -0.9301696725 0.5652511017 -0.9483856441 0 -0.490656109 0.9594965979 -1.8735655663 0 -2.0196280949 0.4910524868 -1.0904989732 0 -0.7595814257 1.2802229537 -0.1317492939 0 1.4817195292 -0.7455995014 -2.0642082292 0 2.4384415714 -0.8105914743 -2.1946798253 0 -0.7775950025 -1.7635466241 -1.6163561221 0 -1.696386112 -1.5707346267 -1.8817479801 0 0.3090294435 -2.1769239207 -3.5860090655 0 -0.1104074706 0.2754074028 -4.455343131 0 0.0738945752 -2.7125570281 -5.1651073943 0 1.334015501 -3.3329477081 -2.8921312557 0 -2.3109686994 -1.1106145996 -4.0262933367 Gaussian 16 8-Jun-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 75 C1[X(C6H14Cl2MoO4)] UB3PW91 def2SVP SP #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(UltraFineGrid) #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:3,7,11,15,1,2,19,21;24;27;23;25;26/E:(1,2,3,4)(5,6)(7,8);;;;;/rA:27CCCHHHCHHHCHHHCHHHOHO3HMoClO1O1Cl0/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;s21;s21;s23;s23;s23;;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cis-2-t.chk #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(UltraFineGrid) #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=-5,116=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-2-t wfx Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cis-2-t.chk" Charge = 0 Multiplicity = 3 def2SVP (5D, 7F) 294 A 277 A 277 487 294 66 64 1311.6444758567 27 27 27 1.00e+00 60 F 0.000000 1.557254 0.000000 1.527808 2.569063 0.000000 2.190121 2.767259 1.096247 0.000000 2.161864 3.508147 1.101053 1.774354 0.000000 2.172488 2.931929 1.098882 1.792955 1.770999 0.000000 1.526469 2.566415 2.504030 3.474278 2.776991 2.703619 0.000000 2.161372 3.514256 2.666967 3.712422 2.485452 2.898418 1.101242 0.000000 2.184326 2.858331 3.467415 4.337069 3.730489 3.759913 1.097476 1.780359 0.000000 2.180334 2.824339 2.827506 3.808345 3.253732 2.582025 1.099806 1.771089 1.787962 0.000000 2.569343 1.524593 2.944544 3.073145 4.020850 2.762659 3.289641 4.217986 3.786504 3.019799 0.000000 2.821010 2.177082 3.195810 3.624658 4.167063 2.727086 3.014066 3.921646 3.535157 2.402447 1.099886 0.000000 3.515543 2.159763 3.994178 3.978725 5.080517 3.838087 4.213417 5.210081 4.526759 3.924087 1.100243 1.773829 0.000000 2.863706 2.180813 2.654284 2.519130 3.737726 2.369420 3.793229 4.540234 4.494550 3.545377 1.097408 1.787593 1.779087 0.000000 2.567787 1.526315 3.922405 4.244336 4.723018 4.256306 2.946379 3.993559 2.650259 3.214872 2.509431 2.844254 2.668173 3.468124 0.000000 2.758045 2.185153 4.237021 4.574209 4.851156 4.775385 3.075604 3.974241 2.525726 3.645092 3.476114 3.822441 3.712730 4.331380 1.097524 0.000000 3.509033 2.163192 4.725569 4.862759 5.613623 5.017445 4.021396 5.079929 3.732052 4.182112 2.779381 3.267784 2.484479 3.726828 1.101191 1.780558 0.000000 2.931233 2.172684 4.257561 4.783449 5.016152 4.373664 2.759832 3.833458 2.347946 2.750277 2.721101 2.614916 2.909590 3.776708 1.098717 1.791399 1.769098 0.000000 1.453329 2.359821 2.442270 2.770521 2.648811 3.393868 2.407788 2.730539 2.607696 3.374440 3.734440 4.164251 4.505925 4.015301 2.963208 2.614185 3.838861 3.586333 0.000000 1.989067 3.226224 2.584724 3.016367 2.368339 3.562176 2.598366 2.508453 2.874240 3.631865 4.488635 4.807006 5.349189 4.664895 3.846262 3.437432 4.773665 4.342181 0.967762 0.000000 2.383742 1.463096 3.000055 2.662020 3.871882 3.623064 3.753970 4.530280 4.030195 4.184657 2.405900 3.375163 2.719768 2.602976 2.427501 2.750174 2.627240 3.386579 2.518192 3.403744 0.000000 3.227998 2.007866 3.949482 3.592418 4.843194 4.488765 4.462091 5.327394 4.576123 4.829631 2.745480 3.749037 2.663256 3.079162 2.453709 2.802842 2.231933 3.473911 3.288540 4.215750 0.975595 0.000000 3.349975 3.360864 3.797536 3.341150 4.133235 4.799917 4.684991 5.080702 4.848837 5.497686 4.583143 5.437828 5.006230 4.614436 4.001524 3.661843 4.332241 5.002570 2.395782 2.887396 2.287174 2.700678 0.000000 4.182135 4.019733 5.340128 5.334496 5.653132 6.250078 4.905060 5.412137 4.462718 5.800914 5.486118 6.121892 5.722534 6.006241 3.613139 2.697803 3.874765 4.486039 3.048746 3.575839 3.558415 3.542169 2.635450 0.000000 5.019677 4.974054 5.389706 4.824265 5.602805 6.407900 6.300011 6.624314 6.369555 7.157313 6.153476 7.063802 6.442106 6.140779 5.434419 4.963562 5.590025 6.478554 3.932743 4.246410 3.770847 3.901038 1.683966 3.076632 0.000000 3.357544 3.814948 3.083372 2.406009 3.188140 4.091718 4.744224 4.891643 5.242626 5.481930 4.737767 5.519197 5.383505 4.420484 4.909240 4.774095 5.395904 5.769246 2.720596 2.840506 2.923956 3.648233 1.693651 4.189298 2.671930 0.000000 4.879182 3.960977 5.770286 5.385192 6.441825 6.515522 5.994648 6.762877 5.800509 6.593354 4.965542 5.888617 4.770628 5.352240 3.766782 3.497590 3.356949 4.826011 4.285732 5.099188 2.930077 2.277827 2.862736 2.635832 3.090419 4.417126 0.000000 C6H14Cl2MoO4(3) 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:3,7,11,15,1,2,19,21;24;27;23;25;26/E:(1,2,3,4)(5,6)(7,8);;;;;/rA:27CCCHHHCHHHCHHHCHHHOHO3HMoClO1O1Cl0/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s19;s2;s21;s21;s23;s23;s23;;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6788030 0.3972712 0.3397225 1 -1525.76063065 2.0088 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 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1.44104 1.49004 1.50102 1.50603 1.51835 1.52320 1.52807 1.54448 1.55574 1.56240 1.58322 1.60634 1.63749 1.64570 1.66391 1.68057 1.69427 1.70707 1.72944 1.73477 1.74866 1.75408 1.75786 1.78636 1.79627 1.80720 1.81913 1.82634 1.83536 1.84060 1.84362 1.87001 1.87807 1.89576 1.91980 1.94692 1.95801 1.97250 2.01301 2.04555 2.05417 2.10018 2.11186 2.13224 2.15894 2.16172 2.18478 2.20348 2.23786 2.25962 2.27128 2.36653 2.39182 2.39883 2.41858 2.46199 2.47275 2.49274 2.51292 2.53955 2.56073 2.60994 2.62434 2.65024 2.65699 2.66409 2.68703 2.71622 2.76674 2.78412 2.79960 2.81610 2.83384 2.83600 2.85246 2.86127 2.88455 2.90173 2.91114 2.92806 2.93357 2.93837 2.94097 2.95769 2.97402 2.99934 3.01554 3.04887 3.07316 3.12745 3.24774 3.35726 3.40552 3.72172 3.77238 39.64267 3-A. 0.0217 0.9597 -0.28 0.1585 0.2732 0.9488 0.9871 -0.065 -0.1462 -0.0064 -0.0043 0.0107 -0.858 -0.58 1.438 -0.306 -0.207 0.513 -0.286 -0.193 0.48 1 C 13 0.2697 0.962 -0.0417 -0.1898 0.0955 0.9772 0.9441 -0.2556 0.2083 -0.0082 -0.0054 0.0136 -1.101 -0.73 1.83 -0.393 -0.26 0.653 -0.367 -0.243 0.611 2 C 13 -0.1859 0.7724 0.6074 0.2528 -0.5597 0.7892 0.9495 0.3003 -0.0912 -0.003 -0.0026 0.0057 -0.409 -0.354 0.763 -0.146 -0.126 0.272 -0.136 -0.118 0.254 3 C 13 -0.4599 0.6417 -0.6138 -0.0554 0.6691 0.7411 0.8862 0.3749 -0.2722 -0.004 -0.0038 0.0078 -2.121 -2.016 4.137 -0.757 -0.719 1.476 -0.708 -0.672 1.38 4 H 1 -0.4483 0.8316 0.3278 0.1061 -0.3147 0.9433 0.8876 0.4576 0.0528 -0.0024 -0.0023 0.0048 -1.297 -1.239 2.536 -0.463 -0.442 0.905 -0.433 -0.413 0.846 5 H 1 -0.0108 0.5555 0.8314 -0.2787 0.7969 -0.536 0.9603 0.2375 -0.1462 -0.0017 -0.0016 0.0033 -0.901 -0.872 1.773 -0.322 -0.311 0.633 -0.301 -0.291 0.592 6 H 1 -0.0967 0.9198 0.3804 -0.2045 -0.3924 0.8968 0.9741 0.0089 0.226 -0.002 -0.0019 0.0038 -0.264 -0.252 0.516 -0.094 -0.09 0.184 -0.088 -0.084 0.172 7 C 13 -0.3109 0.7931 0.5238 -0.1921 -0.5922 0.7826 0.9308 0.1427 0.3364 -0.0017 -0.0015 0.0032 -0.898 -0.823 1.721 -0.32 -0.294 0.614 -0.3 -0.275 0.574 8 H 1 -0.0888 0.821 0.5639 -0.3782 -0.5515 0.7435 0.9214 -0.1472 0.3595 -0.0022 -0.002 0.0041 -1.157 -1.044 2.201 -0.413 -0.373 0.785 -0.386 -0.348 0.734 9 H 1 -0.0767 0.6361 0.7678 0.1429 0.7691 -0.6229 0.9868 -0.062 0.1499 -0.0014 -0.0013 0.0027 -0.721 -0.704 1.425 -0.257 -0.251 0.509 -0.24 -0.235 0.475 10 H 1 0.1785 -0.4575 0.8711 0.3292 0.8621 0.3853 0.9272 -0.218 -0.3045 -0.0021 -0.0019 0.0041 -0.284 -0.26 0.544 -0.101 -0.093 0.194 -0.095 -0.087 0.182 11 C 13 0.1722 -0.2406 0.9552 0.249 0.9488 0.1941 0.9531 -0.2044 -0.2234 -0.0014 -0.0014 0.0028 -0.773 -0.734 1.507 -0.276 -0.262 0.538 -0.258 -0.245 0.503 12 H 1 0.2868 -0.3654 0.8856 0.4532 0.8662 0.2106 0.844 -0.3409 -0.414 -0.002 -0.0018 0.0038 -1.07 -0.972 2.041 -0.382 -0.347 0.728 -0.357 -0.324 0.681 13 H 1 0.336 -0.5701 0.7498 0.2872 0.8201 0.4949 0.897 -0.0491 -0.4393 -0.0021 -0.002 0.0041 -1.127 -1.045 2.172 -0.402 -0.373 0.775 -0.376 -0.349 0.724 14 H 1 0.15 0.3777 0.9137 0.5001 0.7682 -0.3997 0.8529 -0.5169 0.0737 -0.0039 -0.0032 0.0071 -0.526 -0.428 0.954 -0.188 -0.153 0.34 -0.175 -0.143 0.318 15 C 13 0.428 0.8642 0.2645 -0.2684 -0.1579 0.9503 0.863 -0.4778 0.1644 -0.0054 -0.0048 0.0102 -2.889 -2.578 5.467 -1.031 -0.92 1.951 -0.964 -0.86 1.824 16 H 1 -0.2347 -0.454 0.8595 0.5563 0.6624 0.5018 0.7971 -0.5959 -0.0971 -0.0038 -0.0033 0.0071 -2.023 -1.758 3.78 -0.722 -0.627 1.349 -0.675 -0.586 1.261 17 H 1 0.0726 0.313 0.947 0.4661 0.8288 -0.3096 0.8818 -0.4639 0.0857 -0.0021 -0.002 0.0042 -1.144 -1.086 2.23 -0.408 -0.388 0.796 -0.382 -0.362 0.744 18 H 1 -0.1123 0.392 0.9131 0.4285 0.8481 -0.3115 0.8965 -0.3563 0.2632 -0.009 -6.0E-4 0.0097 0.654 0.047 -0.701 0.233 0.017 -0.25 0.218 0.016 -0.234 19 O 17 -0.5115 0.7486 0.4218 -0.2301 -0.5923 0.7721 0.8279 0.2979 0.4752 -0.0074 -0.0066 0.014 -3.937 -3.539 7.476 -1.405 -1.263 2.668 -1.313 -1.18 2.494 20 H 1 0.3039 0.7534 0.5832 0.9527 -0.2382 -0.1887 0.0032 -0.6129 0.7901 -0.0188 -0.011 0.0297 1.357 0.795 -2.152 0.484 0.284 -0.768 0.453 0.265 -0.718 21 O 17 0.3819 -0.2599 0.8869 0.4781 0.8768 0.051 0.7909 -0.4045 -0.4591 -0.011 -0.0018 0.0129 -5.886 -0.971 6.857 -2.1 -0.346 2.447 -1.963 -0.324 2.287 22 H 1 0.91 0.3908 -0.1384 4.0E-4 0.333 0.9429 -0.4146 0.8582 -0.3028 -0.1498 0.0672 0.0826 5.232 -2.349 -2.884 1.867 -0.838 -1.029 1.745 -0.783 -0.962 23 Mo 95 0.7775 0.4691 -0.4187 -0.591 0.7726 -0.2319 0.2147 0.4278 0.878 -1.6158 -1.5492 3.165 -84.567 -81.08 165.648 -30.176 -28.931 59.107 -28.209 -27.046 55.254 24 Cl 35 0.0491 0.255 0.9657 -0.1929 0.9511 -0.2413 0.98 0.1745 -0.0959 -0.2689 -0.0782 0.3471 19.457 5.661 -25.119 6.943 2.02 -8.963 6.49 1.888 -8.379 25 O 17 -0.0427 0.2337 0.9714 0.6969 -0.6897 0.1966 0.7159 0.6853 -0.1334 -0.2562 -0.0707 0.3269 18.535 5.119 -23.654 6.614 1.827 -8.44 6.183 1.707 -7.89 26 O 17 10.0841 -1.5785 0.7448 10.2341 -110.2124 -112.9212 -103.4201 0.4595 1.8319 8.4954 -1.3612 -4.0700 5.4311 0.4595 1.8319 8.4954 30.3096 15.4174 -3.6944 6.1605 5.8887 1.9581 -7.8240 15.2743 7.5965 3.1429 -2569.6936 -1249.0298 -731.7469 -10.2257 6.0959 -22.3552 30.2939 20.5884 20.5566 -634.7373 -540.2302 -307.6809 7.4479 4.2469 -5.8589 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A) GINC-C205-33 UVIQOSKI 2022-06-08T00:00:00.000 0 cis-2-t wfx 0 3 Version=ES64L-G16RevC.01 State=3-A HF=-1525.7606306 S2=2.008839 S2-1=0. S2A=2.000047 RMSD=7.543e-09 Dipole=0.7735629,1.3499484,3.7136374 Quadrupole=6.0638718,-5.0001931,-1.0636787,4.536385,-1.7276271,0.3031751 PG=C01 [X(C6H14Cl2Mo1O4)] 0 1.1944987447 -0.8440116614 -0.6429462264 0 -0.3614403343 -0.8055320271 -0.5918210023 0 1.7723814351 -2.1422764726 -0.0819142535 0 1.2851123264 -3.0279693716 -0.5060306498 0 2.8451430522 -2.2027915301 -0.3224076403 0 1.6827291683 -2.1626452182 1.0131151883 0 1.8353703531 0.3576637058 0.0465230658 0 2.9317303691 0.2573198321 0.0208492929 0 1.5668053751 1.2995605996 -0.4486092142 0 1.5394492296 0.4137889987 1.1042815578 0 -0.9249504119 -1.2926866451 0.7384118009 0 -0.5423286874 -0.6892700004 1.5746161469 0 -2.0207966631 -1.1944899489 0.7347632838 0 -0.6776451107 -2.3465883106 0.9185115576 0 -0.9301696725 0.5652511017 -0.9483856441 0 -0.490656109 0.9594965979 -1.8735655663 0 -2.0196280949 0.4910524868 -1.0904989732 0 -0.7595814257 1.2802229537 -0.1317492939 0 1.4817195292 -0.7455995014 -2.0642082292 0 2.4384415714 -0.8105914743 -2.1946798253 0 -0.7775950025 -1.7635466241 -1.6163561221 0 -1.696386112 -1.5707346267 -1.8817479801 0 0.3090294435 -2.1769239207 -3.5860090655 0 -0.1104074706 0.2754074028 -4.455343131 0 0.0738945752 -2.7125570281 -5.1651073943 0 1.334015501 -3.3329477081 -2.8921312557 0 -2.3109686994 -1.1106145996 -4.0262933367