Gaussian 16 GINC-C205-16 UVIQOSKI anl-cx-s optimization ES64L-G16RevC.01 6-May-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 22 22 62 62 252 (5D, 7F) def2SVP 60 60 C1[X(C6H9Cl2MoNO3)] C1[X(C6H9Cl2MoNO3)] UB3PW91 def2SVP FOpt #UB3PW91/Def2SVP Opt=CalcFC SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) POP=None 300.91509999999994 0 1 AuxInfo=1/1/N:13,8,12,9,11,10,19;4;7;3;6;5;21/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;;/rA:22HHMoClO1OClC3C3C3C3C3C3HHHHHNHO1H/rB:;;s3;s3;s1s2;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s19;s3;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; g16.exe /opt/cesga/2020/software/Core/g16/c1/l1.exe "/mnt/lustre/scratch/nvme/SLURM/2777371/uviqoski.cxbs72L9cE/Gau-1312841.inp" -scrdir="/mnt/lustre/scratch/nvme/SLURM/2777371/uviqoski.cxbs72L9cE/" Mem=211Gb NProcShared=64 Chk=anl-cx-s.chk #UB3PW91/Def2SVP Opt=CalcFC SCF=tight gfinput Integral(SuperFineGrid) 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=-7,116=2,140=1/1,2,3 4//1 5/5=2,32=2,38=5,53=158/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,25=1/1,2,3,16 1/10=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=-7,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,32=2,38=5,53=158/2 7//1,2,3,16 1/18=20,19=15,26=6/3(-5) 2/9=110/2 99/9=1/99 anl-cx-s optimization Add virtual bond connecting atoms H22 and O21 Dist= 4.11D+00. Add virtual bond connecting atoms O6 and Mo3 Dist= 4.39D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 3 3 3 3 8 8 8 9 9 10 10 11 11 12 12 13 19 19 21 6 6 4 5 6 7 21 9 13 14 10 15 11 19 12 16 13 17 18 20 22 22 0.9688 0.9703 2.3323 1.6638 2.3216 2.3296 1.6733 1.3942 1.3977 1.0943 1.4095 1.0938 1.4077 1.3767 1.393 1.0931 1.3988 1.0939 1.0927 1.0127 1.0183 2.1752 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 4 4 5 5 5 6 6 7 1 1 2 9 9 13 8 8 10 9 9 11 10 10 12 11 11 13 8 8 12 10 10 20 3 3 3 3 3 3 3 3 3 3 3 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 19 19 19 21 5 6 7 21 6 7 21 7 21 21 2 3 3 13 14 14 10 15 15 11 19 19 12 16 16 13 17 17 12 18 18 20 22 22 22 106.515 76.7256 137.7497 97.8329 93.5932 106.9277 104.8265 76.1322 161.5787 97.8232 108.6335 120.5199 120.268 120.9014 119.1058 119.9926 120.8377 120.1095 119.0509 117.8992 120.9084 121.1619 120.8657 119.1929 119.9414 120.9448 119.0959 119.9592 118.5505 120.7042 120.7453 116.8717 116.8527 114.1987 159.9379 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A36 A37 19 19 22 22 21 21 14 14 -1 -2 183.6205 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 194.7333 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 4 4 5 5 7 7 21 21 4 5 6 7 13 13 14 14 9 9 14 14 8 8 15 15 9 9 19 19 9 9 11 11 10 10 16 16 11 11 17 17 10 20 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 19 19 6 6 6 6 6 6 6 6 21 21 21 21 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 19 19 19 19 12 12 12 12 13 13 13 13 21 21 1 2 1 2 1 2 1 2 22 22 22 22 10 15 10 15 12 18 12 18 11 19 11 19 12 16 12 16 20 22 20 22 13 17 13 17 8 18 8 18 3 3 0.7857 141.4536 106.9164 -112.4157 -146.5251 -5.8572 -73.8355 66.8324 37.2298 -72.2358 108.5405 177.8635 -0.1008 -179.5887 179.7293 0.2413 0.1029 -179.8904 -179.7256 0.2811 -0.0932 -178.1079 179.4001 1.3854 0.2866 -179.7003 178.296 -1.6909 -162.1611 -21.6632 19.8894 160.3873 -0.2908 179.5855 179.696 -0.4277 0.0914 -179.9153 -179.7839 0.2094 -118.93 14.8047 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 269 A 252 A 452 269 1017.0414021394 22 1.00e+00 60 F Berny optimization. local minimum Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00114 0.00193 0.00280 0.00412 0.00469 0.00648 0.00734 0.00811 0.01555 0.01782 0.01806 0.01938 0.02130 0.02209 0.02432 0.02550 0.02902 0.03067 0.03139 0.03439 0.05426 0.06312 0.08115 0.09348 0.10517 0.10634 0.11132 0.11351 0.11935 0.12316 0.12448 0.12667 0.15806 0.17682 0.18881 0.19685 0.20221 0.20736 0.23713 0.24054 0.32030 0.35644 0.35842 0.35917 0.35939 0.36218 0.38746 0.40921 0.45193 0.46745 0.47375 0.47614 0.48905 0.50993 0.52117 0.52552 0.53016 0.54717 0.60501 -2.21022208e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 1.83026 1.83042 4.40288 3.14296 4.38471 4.40157 3.17046 2.63206 2.64142 2.06738 2.66648 2.06672 2.66583 2.60337 2.63263 2.06775 2.64074 2.06733 2.06447 1.91305 1.91815 4.13875 1.86018 1.33760 2.40929 1.70450 1.63554 1.86596 1.81941 1.33837 2.82821 1.70808 1.89722 2.09518 2.08783 2.11192 2.07789 2.09338 2.10754 2.09607 2.07957 2.05738 2.11038 2.11474 2.10844 2.08139 2.09335 2.11107 2.07825 2.09387 2.07001 2.10669 2.10649 2.03896 2.04877 1.98132 2.79387 3.19952 3.38296 0.07432 2.50081 1.92736 -1.92933 -2.49684 -0.07035 -1.20385 1.22265 0.62620 -1.28219 1.84871 3.08536 -0.00179 -3.14037 3.14115 0.00258 -0.00075 -3.14131 3.13948 -0.00108 0.00398 -3.09811 -3.14060 0.04049 -0.00373 3.14077 3.09826 -0.04043 -2.82198 -0.37919 0.36042 2.80321 0.00129 3.14113 3.13995 -0.00339 0.00100 3.14157 -3.13883 0.00174 -2.04027 0.29609 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00002 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 1.83026 1.83042 4.40288 3.14296 4.38472 4.40155 3.17046 2.63206 2.64142 2.06738 2.66648 2.06672 2.66582 2.60337 2.63263 2.06775 2.64074 2.06733 2.06447 1.91305 1.91815 4.13873 1.86018 1.33760 2.40929 1.70450 1.63553 1.86596 1.81941 1.33838 2.82822 1.70808 1.89722 2.09518 2.08783 2.11192 2.07789 2.09338 2.10754 2.09607 2.07957 2.05738 2.11038 2.11474 2.10844 2.08139 2.09335 2.11107 2.07825 2.09387 2.07001 2.10669 2.10649 2.03896 2.04877 1.98133 2.79386 3.19951 3.38296 0.07432 2.50080 1.92738 -1.92933 -2.49682 -0.07034 -1.20383 1.22265 0.62619 -1.28220 1.84869 3.08535 -0.00179 -3.14037 3.14115 0.00258 -0.00075 -3.14131 3.13948 -0.00108 0.00398 -3.09811 -3.14061 0.04048 -0.00373 3.14077 3.09826 -0.04043 -2.82198 -0.37919 0.36042 2.80321 0.00128 3.14113 3.13995 -0.00339 0.00101 3.14157 -3.13883 0.00174 -2.04030 0.29606 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000163 0.000033 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.388694e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 3 3 3 3 8 8 8 9 9 10 10 11 11 12 12 13 19 19 21 6 6 4 5 6 7 21 9 13 14 10 15 11 19 12 16 13 17 18 20 22 22 0.9685 0.9686 2.3299 1.6632 2.3203 2.3292 1.6777 1.3928 1.3978 1.094 1.411 1.0937 1.4107 1.3776 1.3931 1.0942 1.3974 1.094 1.0925 1.0123 1.015 2.1901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 4 4 4 4 5 5 5 6 6 7 1 1 2 9 9 13 8 8 10 9 9 11 10 10 12 11 11 13 8 8 12 10 10 20 3 3 3 3 3 3 3 3 3 3 3 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 19 19 19 21 5 6 7 21 6 7 21 7 21 21 2 3 3 13 14 14 10 15 15 11 19 19 12 16 16 13 17 17 12 18 18 20 22 22 22 106.5804 76.639 138.0424 97.6608 93.7098 106.9114 104.2448 76.6831 162.0445 97.8655 108.7027 120.0451 119.6238 121.0043 119.054 119.9416 120.7533 120.0957 119.1508 117.879 120.9159 121.1655 120.8049 119.2547 119.9402 120.9554 119.0748 119.9697 118.6027 120.7044 120.6929 116.824 117.386 113.5215 160.0771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A36 19 22 21 14 -1 183.3188 -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 4 4 5 5 7 7 21 21 4 5 6 7 13 13 14 14 9 9 14 14 8 8 15 15 9 9 19 19 9 9 11 11 10 10 16 16 11 11 17 17 10 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 19 6 6 6 6 6 6 6 6 21 21 21 21 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 19 19 19 19 12 12 12 12 13 13 13 13 21 1 2 1 2 1 2 1 2 22 22 22 22 10 15 10 15 12 18 12 18 11 19 11 19 12 16 12 16 20 22 20 22 13 17 13 17 8 18 8 18 3 4.258 143.2858 110.4296 -110.5426 -143.0586 -4.0309 -68.9753 70.0524 35.8784 -73.464 105.9234 176.7783 -0.1028 -179.9298 179.9746 0.1477 -0.0431 -179.984 179.8788 -0.0621 0.228 -177.5088 -179.9434 2.3198 -0.2137 179.9529 177.5171 -2.3163 -161.6877 -21.726 20.6503 160.612 0.0737 179.9736 179.906 -0.1941 0.0576 179.9985 -179.8415 0.0994 -116.8989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19;4;7;3;6;5;21/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;;/rA:22HHMoClO1OClC3C3C3C3C3C3HHHHHNHO1H/rB:;;s3;s3;s1s2;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s19;s3;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.575029 0.000000 2.934714 2.932890 0.000000 2.692589 3.742523 2.332256 0.000000 3.574101 3.607999 1.663840 3.227068 0.000000 0.968799 0.970285 2.321552 2.888347 2.939751 0.000000 3.747865 2.668200 2.329592 4.348551 3.233034 2.867763 0.000000 8.972908 8.929940 6.796858 7.150389 7.958634 8.639886 7.152965 0.000000 7.970638 7.952702 5.598574 6.086140 6.650581 7.591424 6.153575 1.394150 0.000000 7.998872 8.201417 5.585059 5.789629 6.425837 7.686989 6.625869 2.438229 1.409502 0.000000 9.052307 9.395016 6.806840 6.672305 7.621089 8.836817 7.973464 2.783250 2.413554 1.407720 0.000000 9.939494 10.228004 7.816087 7.650382 8.780746 9.745427 8.760208 2.403900 2.782354 2.436017 1.393002 0.000000 9.919147 10.032977 7.829397 7.880059 8.947597 9.672886 8.414309 1.397665 2.428689 2.834482 2.429169 1.398765 0.000000 9.167338 8.969925 7.087585 7.606819 8.334000 8.795937 7.095998 1.094256 2.150625 3.421954 3.877428 3.400796 2.163314 0.000000 7.348824 7.162712 4.893137 5.737230 5.966424 6.875421 5.182967 2.161035 1.093815 2.163427 3.405551 3.876148 3.417919 2.475161 0.000000 9.320798 9.797173 7.121905 6.801569 7.769198 9.154637 8.531699 3.876366 3.406178 2.162811 1.093134 2.157646 3.416639 4.970549 4.310755 0.000000 10.805324 11.180507 8.770250 8.430693 9.701568 10.666135 9.808398 3.400102 3.876221 3.419254 2.149228 1.093939 2.163683 4.312169 4.970020 2.470578 0.000000 10.767458 10.854613 8.786057 8.797480 9.964681 10.542364 9.244570 2.169582 3.420366 3.927183 3.420796 2.171008 1.092701 2.502628 4.321413 4.319667 2.503691 0.000000 7.310822 7.559979 4.747983 5.074850 5.328357 6.960914 6.063321 3.697408 2.423937 1.376693 2.425412 3.697202 4.210819 4.572102 2.657471 2.662882 4.572220 5.303492 0.000000 7.413459 7.848058 5.008515 4.993312 5.426486 7.152960 6.622742 4.471528 3.302112 2.044778 2.605534 3.985463 4.761075 5.418601 3.633865 2.423114 4.689090 5.838193 1.012686 0.000000 4.483340 4.469608 1.673328 3.050111 2.644480 3.944736 3.047661 5.321713 4.041671 3.995234 5.281696 6.309661 6.344938 5.709798 3.373318 5.660382 7.293674 7.342700 3.170673 3.600449 0.000000 6.455224 6.608898 3.790677 4.407476 4.423795 6.039774 5.059150 3.988584 2.608190 2.049030 3.304182 4.471587 4.762280 4.692718 2.423157 3.638317 5.417679 5.839110 1.018254 1.705207 2.175171 0.000000 C6H9Cl2MoNO3 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 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19;4;7;3;6;5;21/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;;/rA:22HHMoClO1OClC3C3C3C3C3C3HHHHHNHO1H/rB:;;s3;s3;s1s2;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s19;s3;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.8731906 0.1610331 0.1505839 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19;4;7;3;6;5;21/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;;/rA:22HHMoClO1OClC3C3C3C3C3C3HHHHHNHO1H/rB:;;s3;s3;s1s2;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s19;s3;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.574137 0.000000 2.927818 2.922980 0.000000 2.681298 3.744102 2.329905 0.000000 3.593531 3.590709 1.663185 3.225867 0.000000 0.968530 0.968617 2.320287 2.883341 2.940969 0.000000 3.744987 2.675462 2.329208 4.350274 3.231900 2.884315 0.000000 8.953580 8.966180 6.820829 7.139320 7.979211 8.662488 7.195263 0.000000 7.949807 7.976744 5.617620 6.072829 6.668141 7.606768 6.183989 1.392825 0.000000 7.995947 8.229504 5.608671 5.795843 6.439272 7.709066 6.652885 2.437400 1.411042 0.000000 9.063297 9.437552 6.839382 6.694527 7.637069 8.870708 8.010526 2.783354 2.417164 1.410694 0.000000 9.950220 10.280631 7.852505 7.672413 8.800918 9.785271 8.806626 2.403489 2.784412 2.437981 1.393126 0.000000 9.915785 10.082820 7.861731 7.886450 8.969302 9.707439 8.463216 1.397777 2.428869 2.834388 2.428232 1.397419 0.000000 9.134033 9.000601 7.106270 7.581815 8.355505 8.811405 7.138584 1.094012 2.148676 3.421082 3.877311 3.399536 2.162666 0.000000 7.308451 7.167824 4.899532 5.702843 5.982419 6.874370 5.201660 2.159567 1.093659 2.165767 3.409848 3.878065 3.417627 2.472547 0.000000 9.341835 9.840394 7.155914 6.835082 7.782610 9.191061 8.566201 3.877547 3.411116 2.167033 1.094208 2.158634 3.416557 4.971516 4.316918 0.000000 10.826212 11.241534 8.811343 8.463684 9.722814 10.713384 9.858827 3.399754 3.878338 3.421540 2.149148 1.093984 2.162622 4.310715 4.971997 2.470878 0.000000 10.764388 10.910461 8.820244 8.804297 9.988277 10.580325 9.298631 2.169495 3.419874 3.926860 3.419383 2.169050 1.092472 2.501657 4.320152 4.318849 2.501561 0.000000 7.316700 7.579737 4.769328 5.090493 5.338549 6.981047 6.077694 3.697464 2.426195 1.377642 2.428879 3.699849 4.211409 4.572251 2.661606 2.668151 4.575315 5.303814 0.000000 7.427607 7.868444 5.029278 5.019024 5.429895 7.174007 6.635382 4.470909 3.302848 2.044850 2.609423 3.989650 4.762264 5.417420 3.634782 2.429604 4.694801 5.839459 1.012344 0.000000 4.475504 4.471716 1.677735 3.047202 2.637083 3.950315 3.051157 5.348994 4.064166 4.017224 5.310393 6.342969 6.377280 5.734453 3.386455 5.687696 7.329403 7.376722 3.185244 3.611248 0.000000 6.456909 6.626023 3.810589 4.413351 4.434018 6.057519 5.076064 3.997239 2.617830 2.052961 3.309141 4.478495 4.770107 4.702264 2.435076 3.641498 5.424250 5.847194 1.015041 1.695683 2.190134 0.000000 C6H9Cl2MoNO3 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 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19;4;7;3;6;5;21/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;;/rA:22HHMoClO1OClC3C3C3C3C3C3HHHHHNHO1H/rB:;;s3;s3;s1s2;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s19;s3;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.8759198 0.1597302 0.1496833 -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 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=1086586087. 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 63 vectors produced by pass 0 Test12= 3.41D-14 1.45D-09 XBig12= 7.05D-01 1.95D-01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 6.74D-01 1.60D-01. 63 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 1.28D-02 2.92D-02. 63 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 1.62D-04 1.64D-03. 63 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 1.35D-06 1.38D-04. 60 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 4.57D-09 7.46D-06. 25 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 8.06D-12 2.25D-07. 5 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 1.10D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 405 with 69 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 1 1 42 17 8 8 17 6 6 6 6 6 6 1 1 1 1 1 7 1 8 1 0.000281087 -0.000167109 0.000103861 0.000865094 0.001411115 0.000894487 -0.006026646 0.000498819 -0.003368254 0.000198154 -0.000692444 0.000278490 0.001251967 -0.000050303 0.000394173 -0.001079890 -0.000559100 -0.000937813 0.000245593 -0.000353847 0.000240472 -0.000611235 0.000383509 0.000948806 0.000430813 -0.001959588 -0.000697421 -0.000926867 0.000000173 0.000052191 0.001999638 0.000833309 -0.000869928 0.000208895 -0.001048462 -0.000385345 -0.000003955 0.000881700 0.000226329 -0.000104890 0.000250299 -0.000049856 -0.000015158 0.000007069 -0.000396013 0.000116749 0.000795068 0.000088877 0.000090259 -0.000061644 0.000133079 -0.000080302 0.000151076 0.000091296 -0.002377737 -0.001995970 0.000128584 -0.000684954 -0.000571303 -0.000202042 0.004126246 -0.000097913 0.002380074 0.002097139 0.002345547 0.000945954 0.006026646 0.001324586 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 8 -1502.40905219 -0.0000 PT17102.100S Sat May 6 16:58:53 2023 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -1502.4090522 0. 0. 0. 3.053E-9 3.782E-6 C01 [X(C6H9Cl2Mo1N1O3)] 2.63215 -0.2837059 -1.598787 0.000000936 0.000010647 0.000001232 -0.000000516 0.000009707 -0.000003476 -0.000000476 0.000000127 -0.000001669 0.000001577 0.000007237 0.000006191 0.000000540 -0.000001228 0.000001062 0.000000457 0.000009043 -0.000000438 -0.000000924 0.000006019 -0.000007621 -0.000001302 -0.000000617 -0.000004296 -0.000000951 -0.000001893 -0.000002878 0.000000097 -0.000003926 0.000001345 0.000000862 -0.000004485 0.000003977 0.000000567 -0.000003094 0.000002500 -0.000000557 -0.000001304 -0.000001619 -0.000002179 0.000000827 -0.000007196 -0.000001565 -0.000001609 -0.000004738 0.000001819 -0.000005867 0.000006952 0.000001205 -0.000003445 0.000004472 -0.000000835 -0.000000106 -0.000002627 0.000000600 -0.000005212 0.000002634 0.000001462 -0.000005837 0.000005697 -0.000000748 -0.000000444 -0.000000492 -0.000000070 -0.000004539 0.000000988 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19;4;7;3;6;5;21/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;;/rA:22HHMoClO1OClC3C3C3C3C3C3HHHHHNHO1H/rB:;;s3;s3;s1s2;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s19;s3;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-C205-16 UVIQOSKI anl-cx-s frequency and population ES64L-G16RevC.01 6-May-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 60 C1[X(C6H9Cl2MoNO3)] UB3PW91 def2SVP Freq #UB3PW91/Def2SVP Freq=NoRaman SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) geom=check guess=read POP=None 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19;4;7;3;6;5;21/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;;/rA:22HHMoClO1OClC3C3C3C3C3C3HHHHHNHO1H/rB:;;s3;s3;s1s2;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s19;s3;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=anl-cx-s.chk #UB3PW91/Def2SVP Freq=NoRaman SCF=tight gfinput Integral(SuperFineGrid 1/10=4,29=2,30=1,38=1/1,3 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,71=2,72=158,74=-6,75=-7,116=2,140=1/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 anl-cx-s frequency and population Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "anl-cx-s.chk" Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 3 3 3 3 8 8 8 9 9 10 10 11 11 12 12 13 19 19 21 6 6 4 5 6 7 21 9 13 14 10 15 11 19 12 16 13 17 18 20 22 22 0.9685 0.9686 2.3299 1.6632 2.3203 2.3292 1.6777 1.3928 1.3978 1.094 1.411 1.0937 1.4107 1.3776 1.3931 1.0942 1.3974 1.094 1.0925 1.0123 1.015 2.1901 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 4 4 5 5 5 6 6 7 1 1 2 9 9 13 8 8 10 9 9 11 10 10 12 11 11 13 8 8 12 10 10 20 3 3 3 3 3 3 3 3 3 3 3 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 19 19 19 21 5 6 7 21 6 7 21 7 21 21 2 3 3 13 14 14 10 15 15 11 19 19 12 16 16 13 17 17 12 18 18 20 22 22 22 106.5804 76.639 138.0424 97.6608 93.7098 106.9114 104.2448 76.6831 162.0445 97.8655 108.7027 120.0451 119.6238 121.0043 119.054 119.9416 120.7533 120.0957 119.1508 117.879 120.9159 121.1655 120.8049 119.2547 119.9402 120.9554 119.0748 119.9697 118.6027 120.7044 120.6929 116.824 117.386 113.5215 160.0771 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A36 A37 19 19 22 22 21 21 14 14 -1 -2 183.3188 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 193.8292 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 4 4 5 5 7 7 21 21 4 5 6 7 13 13 14 14 9 9 14 14 8 8 15 15 9 9 19 19 9 9 11 11 10 10 16 16 11 11 17 17 10 20 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 19 19 6 6 6 6 6 6 6 6 21 21 21 21 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 19 19 19 19 12 12 12 12 13 13 13 13 21 21 1 2 1 2 1 2 1 2 22 22 22 22 10 15 10 15 12 18 12 18 11 19 11 19 12 16 12 16 20 22 20 22 13 17 13 17 8 18 8 18 3 3 4.258 143.2858 110.4296 -110.5426 -143.0586 -4.0309 -68.9753 70.0524 35.8784 -73.464 105.9234 176.7783 -0.1028 -179.9298 179.9746 0.1477 -0.0431 -179.984 179.8788 -0.0621 0.228 -177.5088 -179.9434 2.3198 -0.2137 179.9529 177.5171 -2.3163 -161.6877 -21.726 20.6503 160.612 0.0737 179.9736 179.906 -0.1941 0.0576 179.9985 -179.8415 0.0994 -116.8989 16.9645 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00027 0.00125 0.00216 0.00310 0.00390 0.00521 0.00663 0.00697 0.00892 0.01566 0.01782 0.01809 0.02074 0.02158 0.02235 0.02488 0.02705 0.02898 0.03087 0.03162 0.03495 0.05536 0.06358 0.07787 0.09275 0.10567 0.10664 0.11133 0.11348 0.11951 0.12261 0.12375 0.12863 0.14445 0.17698 0.18869 0.19665 0.20672 0.20896 0.23088 0.25172 0.32025 0.35606 0.35824 0.35884 0.35929 0.36248 0.38804 0.41547 0.46589 0.47027 0.47379 0.47744 0.49399 0.51745 0.52481 0.52620 0.53270 0.60530 0.63550 Angle between quadratic step and forces= 77.59 degrees. 1 2 0.00002098 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 1.83026 1.83042 4.40288 3.14296 4.38471 4.40157 3.17046 2.63206 2.64142 2.06738 2.66648 2.06672 2.66583 2.60337 2.63263 2.06775 2.64074 2.06733 2.06447 1.91305 1.91815 4.13875 1.86018 1.33760 2.40929 1.70450 1.63554 1.86596 1.81941 1.33837 2.82821 1.70808 1.89722 2.09518 2.08783 2.11192 2.07789 2.09338 2.10754 2.09607 2.07957 2.05738 2.11038 2.11474 2.10844 2.08139 2.09335 2.11107 2.07825 2.09387 2.07001 2.10669 2.10649 2.03896 2.04877 1.98132 2.79387 3.19952 3.38296 0.07432 2.50081 1.92736 -1.92933 -2.49684 -0.07035 -1.20385 1.22265 0.62620 -1.28219 1.84871 3.08536 -0.00179 -3.14037 3.14115 0.00258 -0.00075 -3.14131 3.13948 -0.00108 0.00398 -3.09811 -3.14060 0.04049 -0.00373 3.14077 3.09826 -0.04043 -2.82198 -0.37919 0.36042 2.80321 0.00129 3.14113 3.13995 -0.00339 0.00100 3.14157 -3.13883 0.00174 -2.04027 0.29609 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00001 0.00003 0.00002 0.00003 0.00002 0.00004 0.00003 -0.00002 -0.00003 -0.00004 -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 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00001 0.00003 0.00002 0.00003 0.00002 0.00004 0.00003 -0.00002 -0.00003 -0.00004 -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 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.83026 1.83042 4.40288 3.14296 4.38471 4.40155 3.17046 2.63206 2.64142 2.06738 2.66648 2.06672 2.66583 2.60337 2.63263 2.06775 2.64074 2.06733 2.06447 1.91305 1.91815 4.13873 1.86018 1.33760 2.40929 1.70450 1.63553 1.86596 1.81941 1.33838 2.82822 1.70808 1.89722 2.09518 2.08783 2.11192 2.07788 2.09338 2.10754 2.09607 2.07957 2.05738 2.11038 2.11474 2.10844 2.08139 2.09335 2.11107 2.07825 2.09387 2.07001 2.10669 2.10649 2.03896 2.04877 1.98133 2.79389 3.19952 3.38296 0.07434 2.50082 1.92739 -1.92931 -2.49681 -0.07033 -1.20381 1.22268 0.62617 -1.28221 1.84868 3.08534 -0.00179 -3.14037 3.14115 0.00258 -0.00075 -3.14131 3.13948 -0.00108 0.00398 -3.09811 -3.14061 0.04049 -0.00373 3.14077 3.09826 -0.04043 -2.82198 -0.37918 0.36042 2.80321 0.00129 3.14113 3.13995 -0.00339 0.00101 3.14157 -3.13882 0.00174 -2.04027 0.29609 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000105 0.000021 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.132583e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 3 3 3 3 8 8 8 9 9 10 10 11 11 12 12 13 19 19 21 6 6 4 5 6 7 21 9 13 14 10 15 11 19 12 16 13 17 18 20 22 22 0.9685 0.9686 2.3299 1.6632 2.3203 2.3292 1.6777 1.3928 1.3978 1.094 1.411 1.0937 1.4107 1.3776 1.3931 1.0942 1.3974 1.094 1.0925 1.0123 1.015 2.1901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 4 4 4 4 5 5 5 6 6 7 1 1 2 9 9 13 8 8 10 9 9 11 10 10 12 11 11 13 8 8 12 10 10 20 3 3 3 3 3 3 3 3 3 3 3 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 19 19 19 21 5 6 7 21 6 7 21 7 21 21 2 3 3 13 14 14 10 15 15 11 19 19 12 16 16 13 17 17 12 18 18 20 22 22 22 106.5804 76.639 138.0424 97.6608 93.7098 106.9114 104.2448 76.6831 162.0445 97.8655 108.7027 120.0451 119.6238 121.0043 119.054 119.9416 120.7533 120.0957 119.1508 117.879 120.9159 121.1655 120.8049 119.2547 119.9402 120.9554 119.0748 119.9697 118.6027 120.7044 120.6929 116.824 117.386 113.5215 160.0771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A36 19 22 21 14 -1 183.3188 -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 4 4 5 5 7 7 21 21 4 5 6 7 13 13 14 14 9 9 14 14 8 8 15 15 9 9 19 19 9 9 11 11 10 10 16 16 11 11 17 17 10 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 19 6 6 6 6 6 6 6 6 21 21 21 21 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 19 19 19 19 12 12 12 12 13 13 13 13 21 1 2 1 2 1 2 1 2 22 22 22 22 10 15 10 15 12 18 12 18 11 19 11 19 12 16 12 16 20 22 20 22 13 17 13 17 8 18 8 18 3 4.258 143.2858 110.4296 -110.5426 -143.0586 -4.0309 -68.9753 70.0524 35.8784 -73.464 105.9234 176.7783 -0.1028 -179.9298 179.9746 0.1477 -0.0431 -179.984 179.8788 -0.0621 0.228 -177.5088 -179.9434 2.3198 -0.2137 179.9529 177.5171 -2.3163 -161.6877 -21.726 20.6503 160.612 0.0737 179.9736 179.906 -0.1941 0.0576 179.9985 -179.8415 0.0994 -116.8989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 269 A 252 A 252 452 269 62 62 1015.8977232077 22 22 22 1.00e+00 60 F 0.000000 1.574137 0.000000 2.927818 2.922980 0.000000 2.681298 3.744102 2.329905 0.000000 3.593531 3.590709 1.663185 3.225867 0.000000 0.968530 0.968617 2.320287 2.883341 2.940969 0.000000 3.744987 2.675462 2.329208 4.350274 3.231900 2.884315 0.000000 8.953580 8.966180 6.820829 7.139320 7.979211 8.662488 7.195263 0.000000 7.949807 7.976744 5.617620 6.072829 6.668141 7.606768 6.183989 1.392825 0.000000 7.995947 8.229504 5.608671 5.795843 6.439272 7.709066 6.652885 2.437400 1.411042 0.000000 9.063297 9.437552 6.839382 6.694527 7.637069 8.870708 8.010526 2.783354 2.417164 1.410694 0.000000 9.950220 10.280631 7.852505 7.672413 8.800918 9.785271 8.806626 2.403489 2.784412 2.437981 1.393126 0.000000 9.915785 10.082820 7.861731 7.886450 8.969302 9.707439 8.463216 1.397777 2.428869 2.834388 2.428232 1.397419 0.000000 9.134033 9.000601 7.106270 7.581815 8.355505 8.811405 7.138584 1.094012 2.148676 3.421082 3.877311 3.399536 2.162666 0.000000 7.308451 7.167824 4.899532 5.702843 5.982419 6.874370 5.201660 2.159567 1.093659 2.165767 3.409848 3.878065 3.417627 2.472547 0.000000 9.341835 9.840394 7.155914 6.835082 7.782610 9.191061 8.566201 3.877547 3.411116 2.167033 1.094208 2.158634 3.416557 4.971516 4.316918 0.000000 10.826212 11.241534 8.811343 8.463684 9.722814 10.713384 9.858827 3.399754 3.878338 3.421540 2.149148 1.093984 2.162622 4.310715 4.971997 2.470878 0.000000 10.764388 10.910461 8.820244 8.804297 9.988277 10.580325 9.298631 2.169495 3.419874 3.926860 3.419383 2.169050 1.092472 2.501657 4.320152 4.318849 2.501561 0.000000 7.316700 7.579737 4.769328 5.090493 5.338549 6.981047 6.077694 3.697464 2.426195 1.377642 2.428879 3.699849 4.211409 4.572251 2.661606 2.668151 4.575315 5.303814 0.000000 7.427607 7.868444 5.029278 5.019024 5.429895 7.174007 6.635382 4.470909 3.302848 2.044850 2.609423 3.989650 4.762264 5.417420 3.634782 2.429604 4.694801 5.839459 1.012344 0.000000 4.475504 4.471716 1.677735 3.047202 2.637083 3.950315 3.051157 5.348994 4.064166 4.017224 5.310393 6.342969 6.377280 5.734453 3.386455 5.687696 7.329403 7.376722 3.185244 3.611248 0.000000 6.456909 6.626023 3.810589 4.413351 4.434018 6.057519 5.076064 3.997239 2.617830 2.052961 3.309141 4.478495 4.770107 4.702264 2.435076 3.641498 5.424250 5.847194 1.015041 1.695683 2.190134 0.000000 C6H9Cl2MoNO3 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 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19;4;7;3;6;5;21/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;;/rA:22HHMoClO1OClC3C3C3C3C3C3HHHHHNHO1H/rB:;;s3;s3;s1s2;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s19;s3;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.8759198 0.1597302 0.1496833 1 -1502.40905219 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 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=1086586087. 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.41D-14 1.45D-09 XBig12= 4.17D+02 6.15D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 3.75D+02 3.01D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 1.31D+01 3.20D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 1.78D-01 3.67D-02. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 8.55D-04 3.42D-03. 60 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 2.03D-06 1.24D-04. 27 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 3.39D-09 5.42D-06. 5 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 5.72D-12 2.77D-07. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 1.19D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 1.49D-14 Solved reduced A of dimension 425 with 69 vectors. Isotropic polarizability for W= 0.000000 158.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT5347.900S Sat May 6 17:00:25 2023 -21.0128 -2.6919 -0.0030 -0.0016 -0.0016 4.5150 18.8530 27.5843 38.3959 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 1.7007 18.2951 35.9867 43.4939 52.4105 60.8019 99.4426 165.1804 185.0634 188.2016 224.1085 231.5034 248.2090 269.5393 278.6369 303.7873 346.4245 386.9369 389.5490 395.6310 414.7052 422.7754 509.0235 532.6337 539.8082 581.8900 629.7690 711.8821 771.1983 833.0131 839.6341 893.1378 982.4014 1000.1040 1001.0426 1010.7937 1051.5669 1060.0970 1061.5602 1124.9013 1159.5363 1182.9982 1341.0335 1343.7758 1395.1568 1500.9377 1540.5732 1564.3338 1632.4109 1644.4414 1684.3366 3174.4208 3179.2421 3190.5670 3194.6221 3210.5512 3572.2748 3691.6379 3782.6654 3886.5060 4.2672 6.3664 5.0688 8.5364 7.7346 7.6948 11.3806 6.6997 8.1534 8.3261 3.7555 6.4501 1.5343 3.6185 3.1301 1.8759 10.6074 1.5381 8.3058 1.7631 9.5196 2.9215 1.4107 3.6271 2.4412 1.2202 6.2953 1.7279 1.8968 1.2580 4.5974 1.5884 1.3504 3.6256 1.4477 17.4857 2.0409 1.9372 4.8879 1.2226 1.0621 1.1043 2.5870 1.3293 6.6572 2.6494 2.6402 1.0910 1.2521 6.0630 5.6354 1.0866 1.0877 1.0927 1.0961 1.0993 1.0500 1.0996 1.0441 1.0851 0.0000 0.0013 0.0039 0.0095 0.0125 0.0168 0.0663 0.1077 0.1645 0.1738 0.1111 0.2037 0.0557 0.1549 0.1432 0.1020 0.7500 0.1357 0.7426 0.1626 0.9646 0.3077 0.2154 0.6063 0.4191 0.2434 1.4711 0.5159 0.6647 0.5143 1.9096 0.7465 0.7679 2.1366 0.8548 10.5259 1.3297 1.2826 3.2453 0.9115 0.8413 0.9105 2.7412 1.4143 7.6346 3.5165 3.6919 1.5729 1.9659 9.6599 9.4196 6.4511 6.4775 6.5539 6.5911 6.6764 7.8950 8.8290 8.8017 9.6573 0.7082 0.2930 0.9244 2.4413 6.1733 1.0620 2.7111 21.0554 6.9217 2.0872 3.7502 0.0647 4.4900 55.0267 106.1510 150.7100 8.2941 29.4632 156.0936 38.9705 25.3198 2.3457 218.0895 26.1397 64.1041 52.7288 0.8473 33.3715 51.4577 0.2592 5.3765 11.2696 0.3024 4.5954 3.6544 329.1913 5.6356 44.8852 96.7608 7.3206 2.6200 11.2233 62.2260 4.2036 19.8180 0.3064 101.8120 166.2308 71.7805 9.0017 244.3463 15.0015 2.2200 10.5592 33.5916 13.5780 221.9480 99.2500 116.8484 169.5746 0.06 0.10 0.01 0.03 0.09 0.07 0.00 -0.01 -0.01 0.08 0.02 -0.07 -0.02 -0.04 -0.01 0.03 0.07 0.03 -0.05 0.01 0.08 0.09 -0.10 -0.19 0.07 -0.09 -0.17 -0.03 0.01 0.02 -0.11 0.10 0.20 -0.10 0.09 0.18 -0.00 -0.00 -0.02 0.16 -0.17 -0.34 0.14 -0.16 -0.31 -0.19 0.18 0.35 -0.17 0.17 0.32 0.01 -0.01 -0.03 -0.03 0.03 0.04 -0.12 0.05 0.19 -0.01 -0.06 -0.04 -0.00 -0.07 -0.04 -0.12 0.01 -0.05 -0.11 0.02 -0.06 -0.07 0.01 -0.01 -0.10 0.01 -0.00 -0.04 0.01 -0.03 -0.10 0.02 -0.05 -0.07 0.01 -0.01 0.31 -0.03 -0.03 0.23 -0.07 0.06 0.12 -0.05 0.08 0.09 0.00 0.01 0.18 0.04 -0.08 0.29 0.02 -0.10 0.40 -0.05 -0.05 0.25 -0.11 0.12 0.01 0.02 0.02 0.16 0.08 -0.14 0.35 0.05 -0.18 0.03 -0.09 0.17 -0.02 -0.08 0.18 -0.06 0.01 0.03 0.06 -0.13 0.21 0.02 0.07 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0.393261e+01 0.594681 1.369303 7 0.262370e+01 0.418914 0.964585 8 0.182027e+01 0.260135 0.598984 9 0.169320e+01 0.228708 0.526620 10 0.167574e+01 0.224207 0.516255 11 0.151308e+01 0.179861 0.414145 12 0.148634e+01 0.172119 0.396318 13 0.143239e+01 0.156060 0.359342 14 0.137426e+01 0.138070 0.317919 15 0.135252e+01 0.131144 0.301971 16 0.130014e+01 0.113990 0.262471 17 0.123141e+01 0.090402 0.208158 18 0.118280e+01 0.072912 0.167887 19 0.118010e+01 0.071919 0.165600 20 0.117399e+01 0.069663 0.160404 21 0.115629e+01 0.063068 0.145220 22 0.114943e+01 0.060483 0.139268 23 0.109379e+01 0.038932 0.089645 24 0.108285e+01 0.034568 0.079596 25 0.107981e+01 0.033346 0.076781 26 0.106420e+01 0.027022 0.062221 0.100000e+01 0.000000 0.000000 0.215471e+09 8.333388 19.188335 0.599730e+07 6.777956 15.606820 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -1502.4090522 0. 0. 0. 2.666E-9 3.782E-6 0.1521107 0.1690724 -1502.2399798 -1502.2390356 -1502.3085125 C01 [X(C6H9Cl2Mo1N1O3)] -2.6331543 0.2628068 -1.6007056 0.3931598 -0.0383979 0.0250951 -0.0484967 0.3321872 -0.024939 0.004769 -0.011169 0.3320765 0.413082 0.0206749 0.0145828 0.0168799 0.3286364 0.014432 -0.0125412 0.008676 0.315584 3.0293145 0.0583103 0.0084813 0.0615156 2.873776 -0.2188 -0.0188255 -0.2031504 2.216247 -0.2715905 -0.0904504 0.0401205 -0.0695134 -0.8536181 0.4174545 0.0147066 0.4878377 -0.5880155 -0.6333952 0.1728579 0.4538324 0.2043624 -0.4723308 -0.2825316 0.5567979 -0.2827028 -1.0473643 -0.9965048 0.0158902 -0.2363385 0.0294699 -0.5482013 0.0452369 -0.2230954 0.0369125 -0.5610581 -0.3360577 -0.238807 -0.0284901 -0.3005155 -1.1434828 -0.0446612 -0.0658174 -0.1213113 -0.2689162 0.2637815 0.1668428 -0.1042361 -0.0118288 0.102971 0.1054685 -0.2009134 0.0282769 -0.0127087 -0.1670856 0.0045696 -0.0198719 0.4942438 -0.1639097 -0.1931177 0.1942994 0.0186131 -0.2889728 1.1083985 -0.4941438 -0.7031441 -0.5754122 0.1777736 0.2810671 -0.8536267 0.313808 0.6541858 -0.4253848 0.3084339 0.2356916 -0.110687 0.022439 0.1816262 0.0356549 -0.0283535 -0.2321542 0.1074132 -0.0827627 -0.1537909 0.0820314 0.2163663 0.1219383 -0.0700219 0.2037958 0.0191818 -0.2464673 -0.094444 -0.0348576 -0.0948254 -0.3237404 -0.0148654 -0.0190974 -0.0185793 -0.1902418 0.090623 -0.0263156 0.0030953 -0.0124148 -0.0802699 -0.090263 0.0109999 -0.0874836 0.0778555 -0.0464593 -0.0907139 0.0502042 -0.1050575 0.0434219 -0.0118796 0.0642399 -0.0055006 0.1047394 0.0802374 0.0067631 0.0318143 -0.0124529 -0.0769625 -0.0993642 0.0243039 -0.1046635 0.0748146 -0.0549363 -0.0959329 0.0360811 -0.1068007 0.0279813 0.0042143 0.0370162 0.0005766 0.1091766 -0.0301345 0.0405469 0.1013743 0.0405866 0.0571542 -0.0617481 0.1058746 -0.0617474 0.0647704 -1.1455853 0.3523213 0.4513297 0.3118193 -0.3102913 -0.0900308 0.7812668 -0.305199 -1.1003773 0.1191175 -0.0062072 0.0677614 -0.0062444 0.1520106 -0.0228548 -0.0439321 0.0813516 0.3692854 -1.7417742 0.0952349 -0.290611 0.0738132 -0.4880263 0.0914048 -0.3008854 0.0840514 -0.374188 0.4902481 0.0157296 0.0518764 0.1395273 0.1261155 -0.1077872 -0.0211726 -0.0340393 0.3260799 181.093967|9.7976265|172.3057035|-22.9746843|13.2801272|121.2173289 0.000000940 0.000010656 0.000001227 -0.000000520 0.000009697 -0.000003476 -0.000000497 0.000000162 -0.000001787 0.000001568 0.000007185 0.000006226 0.000000504 -0.000001194 0.000001126 0.000000454 0.000009039 -0.000000430 -0.000000924 0.000006015 -0.000007624 -0.000001275 -0.000000589 -0.000004296 -0.000000954 -0.000001864 -0.000002861 0.000000185 -0.000003979 0.000001276 0.000000830 -0.000004508 0.000003979 0.000000581 -0.000003132 0.000002474 -0.000000553 -0.000001297 -0.000001616 -0.000002181 0.000000829 -0.000007195 -0.000001573 -0.000001615 -0.000004739 0.000001821 -0.000005850 0.000006961 0.000001194 -0.000003450 0.000004476 -0.000000859 -0.000000095 -0.000002610 0.000000619 -0.000005209 0.000002683 0.000001456 -0.000005786 0.000005704 -0.000000679 -0.000000452 -0.000000474 -0.000000135 -0.000004563 0.000000975 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19;4;7;3;6;5;21/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;;/rA:22HHMoClO1OClC3C3C3C3C3C3HHHHHNHO1H/rB:;;s3;s3;s1s2;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s19;s3;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 6-May-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 60 C1[X(C6H9Cl2MoNO3)] UB3PW91 def2SVP Stability #UB3PW91/Def2SVP Stable SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) geom=check guess=read POP=None 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19;4;7;3;6;5;21/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;;/rA:22HHMoClO1OClC3C3C3C3C3C3HHHHHNHO1H/rB:;;s3;s3;s1s2;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s19;s3;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=anl-cx-s.chk #UB3PW91/Def2SVP Stable SCF=tight gfinput Integral(SuperFineGrid) #SCR 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,72=158,74=-6,75=-7,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158/2 8/6=1,10=90,11=11/1 9/8=-1,42=1/14 99/5=1,9=1/99 anl-cx-s wfn stability Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "anl-cx-s.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 269 A 252 A 252 452 269 62 62 1015.8977232077 22 22 22 1.00e+00 60 F 0.000000 1.574137 0.000000 2.927818 2.922980 0.000000 2.681298 3.744102 2.329905 0.000000 3.593531 3.590709 1.663185 3.225867 0.000000 0.968530 0.968617 2.320287 2.883341 2.940969 0.000000 3.744987 2.675462 2.329208 4.350274 3.231900 2.884315 0.000000 8.953580 8.966180 6.820829 7.139320 7.979211 8.662488 7.195263 0.000000 7.949807 7.976744 5.617620 6.072829 6.668141 7.606768 6.183989 1.392825 0.000000 7.995947 8.229504 5.608671 5.795843 6.439272 7.709066 6.652885 2.437400 1.411042 0.000000 9.063297 9.437552 6.839382 6.694527 7.637069 8.870708 8.010526 2.783354 2.417164 1.410694 0.000000 9.950220 10.280631 7.852505 7.672413 8.800918 9.785271 8.806626 2.403489 2.784412 2.437981 1.393126 0.000000 9.915785 10.082820 7.861731 7.886450 8.969302 9.707439 8.463216 1.397777 2.428869 2.834388 2.428232 1.397419 0.000000 9.134033 9.000601 7.106270 7.581815 8.355505 8.811405 7.138584 1.094012 2.148676 3.421082 3.877311 3.399536 2.162666 0.000000 7.308451 7.167824 4.899532 5.702843 5.982419 6.874370 5.201660 2.159567 1.093659 2.165767 3.409848 3.878065 3.417627 2.472547 0.000000 9.341835 9.840394 7.155914 6.835082 7.782610 9.191061 8.566201 3.877547 3.411116 2.167033 1.094208 2.158634 3.416557 4.971516 4.316918 0.000000 10.826212 11.241534 8.811343 8.463684 9.722814 10.713384 9.858827 3.399754 3.878338 3.421540 2.149148 1.093984 2.162622 4.310715 4.971997 2.470878 0.000000 10.764388 10.910461 8.820244 8.804297 9.988277 10.580325 9.298631 2.169495 3.419874 3.926860 3.419383 2.169050 1.092472 2.501657 4.320152 4.318849 2.501561 0.000000 7.316700 7.579737 4.769328 5.090493 5.338549 6.981047 6.077694 3.697464 2.426195 1.377642 2.428879 3.699849 4.211409 4.572251 2.661606 2.668151 4.575315 5.303814 0.000000 7.427607 7.868444 5.029278 5.019024 5.429895 7.174007 6.635382 4.470909 3.302848 2.044850 2.609423 3.989650 4.762264 5.417420 3.634782 2.429604 4.694801 5.839459 1.012344 0.000000 4.475504 4.471716 1.677735 3.047202 2.637083 3.950315 3.051157 5.348994 4.064166 4.017224 5.310393 6.342969 6.377280 5.734453 3.386455 5.687696 7.329403 7.376722 3.185244 3.611248 0.000000 6.456909 6.626023 3.810589 4.413351 4.434018 6.057519 5.076064 3.997239 2.617830 2.052961 3.309141 4.478495 4.770107 4.702264 2.435076 3.641498 5.424250 5.847194 1.015041 1.695683 2.190134 0.000000 C6H9Cl2MoNO3 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 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19;4;7;3;6;5;21/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;;/rA:22HHMoClO1OClC3C3C3C3C3C3HHHHHNHO1H/rB:;;s3;s3;s1s2;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s19;s3;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.8759198 0.1597302 0.1496833 1 -1502.40905219 -0.0000 PT2940.100S Sat May 6 17:01:15 2023 GINC-C205-16 UVIQOSKI 2023-05-06T00:00:00.000 0 anl-cx-s wfn stability 0 1 Version=ES64L-G16RevC.01 HF=-1502.4090522 S2=0. S2-1=0. S2A=0. RMSD=4.320e-09 PG=C01 [X(C6H9Cl2Mo1N1O3)] 0 -4.0038743556 0.7628972297 -1.7629850667 0 -4.3101420405 -0.7238874883 -1.3463560336 0 -1.9700060135 0.0571451884 0.2213056442 0 -1.6619066315 1.9155281499 -1.1498044345 0 -2.7336220666 0.6020005955 1.5946977956 0 -3.9058988629 0.1073509241 -1.0567904768 0 -2.5182670206 -2.1946979324 -0.0106925838 0 4.6037321084 -1.4829275076 -0.7471209811 0 3.5461306094 -0.9845853933 0.0099092499 0 3.6208458567 0.2953090412 0.599255058 0 4.794852002 1.0494846824 0.3919235398 0 5.8454996839 0.5396448599 -0.3676827419 0 5.7647005305 -0.7301900511 -0.945410951 0 4.5163127968 -2.4789935817 -1.1910484799 0 2.6450433462 -1.5867908508 0.156473095 0 4.8764553356 2.0453047107 0.8379883844 0 6.7427303857 1.1490126626 -0.5106836848 0 6.5911888783 -1.1257808454 -1.5403227081 0 2.5983450755 0.770970118 1.3905430303 0 2.5687772333 1.7707657907 1.5466672377 0 -0.3713935067 -0.1428284634 0.6895394115 0 1.6814596557 0.3524661612 1.270197696 Gaussian 16 6-May-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 60 C1[X(C6H9Cl2MoNO3)] UB3PW91 def2SVP SP #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) geom=check guess=read POP=NBOread 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19;4;7;3;6;5;21/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;;/rA:22HHMoClO1OClC3C3C3C3C3C3HHHHHNHO1H/rB:;;s3;s3;s1s2;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s19;s3;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=anl-cx-s.chk #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(s 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,72=158,74=-6,75=-7,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158/2 6/7=2,8=2,9=2,10=2,28=1,40=2/1,7 99/5=1,9=1/99 anl-cx-s NBO analysis Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "anl-cx-s.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 269 A 252 A 252 452 269 62 62 1015.8977232077 22 22 22 1.00e+00 60 F 0.000000 1.574137 0.000000 2.927818 2.922980 0.000000 2.681298 3.744102 2.329905 0.000000 3.593531 3.590709 1.663185 3.225867 0.000000 0.968530 0.968617 2.320287 2.883341 2.940969 0.000000 3.744987 2.675462 2.329208 4.350274 3.231900 2.884315 0.000000 8.953580 8.966180 6.820829 7.139320 7.979211 8.662488 7.195263 0.000000 7.949807 7.976744 5.617620 6.072829 6.668141 7.606768 6.183989 1.392825 0.000000 7.995947 8.229504 5.608671 5.795843 6.439272 7.709066 6.652885 2.437400 1.411042 0.000000 9.063297 9.437552 6.839382 6.694527 7.637069 8.870708 8.010526 2.783354 2.417164 1.410694 0.000000 9.950220 10.280631 7.852505 7.672413 8.800918 9.785271 8.806626 2.403489 2.784412 2.437981 1.393126 0.000000 9.915785 10.082820 7.861731 7.886450 8.969302 9.707439 8.463216 1.397777 2.428869 2.834388 2.428232 1.397419 0.000000 9.134033 9.000601 7.106270 7.581815 8.355505 8.811405 7.138584 1.094012 2.148676 3.421082 3.877311 3.399536 2.162666 0.000000 7.308451 7.167824 4.899532 5.702843 5.982419 6.874370 5.201660 2.159567 1.093659 2.165767 3.409848 3.878065 3.417627 2.472547 0.000000 9.341835 9.840394 7.155914 6.835082 7.782610 9.191061 8.566201 3.877547 3.411116 2.167033 1.094208 2.158634 3.416557 4.971516 4.316918 0.000000 10.826212 11.241534 8.811343 8.463684 9.722814 10.713384 9.858827 3.399754 3.878338 3.421540 2.149148 1.093984 2.162622 4.310715 4.971997 2.470878 0.000000 10.764388 10.910461 8.820244 8.804297 9.988277 10.580325 9.298631 2.169495 3.419874 3.926860 3.419383 2.169050 1.092472 2.501657 4.320152 4.318849 2.501561 0.000000 7.316700 7.579737 4.769328 5.090493 5.338549 6.981047 6.077694 3.697464 2.426195 1.377642 2.428879 3.699849 4.211409 4.572251 2.661606 2.668151 4.575315 5.303814 0.000000 7.427607 7.868444 5.029278 5.019024 5.429895 7.174007 6.635382 4.470909 3.302848 2.044850 2.609423 3.989650 4.762264 5.417420 3.634782 2.429604 4.694801 5.839459 1.012344 0.000000 4.475504 4.471716 1.677735 3.047202 2.637083 3.950315 3.051157 5.348994 4.064166 4.017224 5.310393 6.342969 6.377280 5.734453 3.386455 5.687696 7.329403 7.376722 3.185244 3.611248 0.000000 6.456909 6.626023 3.810589 4.413351 4.434018 6.057519 5.076064 3.997239 2.617830 2.052961 3.309141 4.478495 4.770107 4.702264 2.435076 3.641498 5.424250 5.847194 1.015041 1.695683 2.190134 0.000000 C6H9Cl2MoNO3 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 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19;4;7;3;6;5;21/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;;/rA:22HHMoClO1OClC3C3C3C3C3C3HHHHHNHO1H/rB:;;s3;s3;s1s2;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s19;s3;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.8759198 0.1597302 0.1496833 1 -1502.40905219 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 H H Mo Cl O O Cl C C C C C C H H H H H N H O H 1 1 95 35 17 17 35 13 13 13 13 13 13 1 1 1 1 1 14 1 17 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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) GINC-C205-16 UVIQOSKI 2023-05-06T00:00:00.000 0 anl-cx-s NBOanalysis 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-1502.4090522 S2=0. S2-1=0. S2A=0. RMSD=7.633e-09 Dipole=-2.6331525,0.2628064,-1.600708 Quadrupole=4.221227,-2.0127269,-2.2085001,4.0829166,10.8900689,2.9794197 PG=C01 [X(C6H9Cl2Mo1N1O3)] 0 -4.0038743556 0.7628972297 -1.7629850667 0 -4.3101420405 -0.7238874883 -1.3463560336 0 -1.9700060135 0.0571451884 0.2213056442 0 -1.6619066315 1.9155281499 -1.1498044345 0 -2.7336220666 0.6020005955 1.5946977956 0 -3.9058988629 0.1073509241 -1.0567904768 0 -2.5182670206 -2.1946979324 -0.0106925838 0 4.6037321084 -1.4829275076 -0.7471209811 0 3.5461306094 -0.9845853933 0.0099092499 0 3.6208458567 0.2953090412 0.599255058 0 4.794852002 1.0494846824 0.3919235398 0 5.8454996839 0.5396448599 -0.3676827419 0 5.7647005305 -0.7301900511 -0.945410951 0 4.5163127968 -2.4789935817 -1.1910484799 0 2.6450433462 -1.5867908508 0.156473095 0 4.8764553356 2.0453047107 0.8379883844 0 6.7427303857 1.1490126626 -0.5106836848 0 6.5911888783 -1.1257808454 -1.5403227081 0 2.5983450755 0.770970118 1.3905430303 0 2.5687772333 1.7707657907 1.5466672377 0 -0.3713935067 -0.1428284634 0.6895394115 0 1.6814596557 0.3524661612 1.270197696 Gaussian 16 6-May-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 60 C1[X(C6H9Cl2MoNO3)] UB3PW91 def2SVP SP #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) IOP(6/7=3) geom=check guess=read Output=WFX 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19;4;7;3;6;5;21/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;;/rA:22HHMoClO1OClC3C3C3C3C3C3HHHHHNHO1H/rB:;;s3;s3;s1s2;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s19;s3;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=anl-cx-s.chk #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(s 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,72=158,74=-6,75=-7,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158/2 6/7=3,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 anl-cx-s wfx Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "anl-cx-s.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 269 A 252 A 252 452 269 62 62 1015.8977232077 22 22 22 1.00e+00 60 F 0.000000 1.574137 0.000000 2.927818 2.922980 0.000000 2.681298 3.744102 2.329905 0.000000 3.593531 3.590709 1.663185 3.225867 0.000000 0.968530 0.968617 2.320287 2.883341 2.940969 0.000000 3.744987 2.675462 2.329208 4.350274 3.231900 2.884315 0.000000 8.953580 8.966180 6.820829 7.139320 7.979211 8.662488 7.195263 0.000000 7.949807 7.976744 5.617620 6.072829 6.668141 7.606768 6.183989 1.392825 0.000000 7.995947 8.229504 5.608671 5.795843 6.439272 7.709066 6.652885 2.437400 1.411042 0.000000 9.063297 9.437552 6.839382 6.694527 7.637069 8.870708 8.010526 2.783354 2.417164 1.410694 0.000000 9.950220 10.280631 7.852505 7.672413 8.800918 9.785271 8.806626 2.403489 2.784412 2.437981 1.393126 0.000000 9.915785 10.082820 7.861731 7.886450 8.969302 9.707439 8.463216 1.397777 2.428869 2.834388 2.428232 1.397419 0.000000 9.134033 9.000601 7.106270 7.581815 8.355505 8.811405 7.138584 1.094012 2.148676 3.421082 3.877311 3.399536 2.162666 0.000000 7.308451 7.167824 4.899532 5.702843 5.982419 6.874370 5.201660 2.159567 1.093659 2.165767 3.409848 3.878065 3.417627 2.472547 0.000000 9.341835 9.840394 7.155914 6.835082 7.782610 9.191061 8.566201 3.877547 3.411116 2.167033 1.094208 2.158634 3.416557 4.971516 4.316918 0.000000 10.826212 11.241534 8.811343 8.463684 9.722814 10.713384 9.858827 3.399754 3.878338 3.421540 2.149148 1.093984 2.162622 4.310715 4.971997 2.470878 0.000000 10.764388 10.910461 8.820244 8.804297 9.988277 10.580325 9.298631 2.169495 3.419874 3.926860 3.419383 2.169050 1.092472 2.501657 4.320152 4.318849 2.501561 0.000000 7.316700 7.579737 4.769328 5.090493 5.338549 6.981047 6.077694 3.697464 2.426195 1.377642 2.428879 3.699849 4.211409 4.572251 2.661606 2.668151 4.575315 5.303814 0.000000 7.427607 7.868444 5.029278 5.019024 5.429895 7.174007 6.635382 4.470909 3.302848 2.044850 2.609423 3.989650 4.762264 5.417420 3.634782 2.429604 4.694801 5.839459 1.012344 0.000000 4.475504 4.471716 1.677735 3.047202 2.637083 3.950315 3.051157 5.348994 4.064166 4.017224 5.310393 6.342969 6.377280 5.734453 3.386455 5.687696 7.329403 7.376722 3.185244 3.611248 0.000000 6.456909 6.626023 3.810589 4.413351 4.434018 6.057519 5.076064 3.997239 2.617830 2.052961 3.309141 4.478495 4.770107 4.702264 2.435076 3.641498 5.424250 5.847194 1.015041 1.695683 2.190134 0.000000 C6H9Cl2MoNO3 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 0 300.91509999999994 AuxInfo=1/1/N:13,8,12,9,11,10,19;4;7;3;6;5;21/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;;/rA:22HHMoClO1OClC3C3C3C3C3C3HHHHHNHO1H/rB:;;s3;s3;s1s2;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s19;s3;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.8759198 0.1597302 0.1496833 3 -1502.40905219 -0.0000 alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -101.493893 -101.493877 -19.211625 -19.190151 -19.183127 -14.312503 -10.208263 -10.168947 -10.168736 -10.162166 -10.161379 -10.158105 -9.470481 -9.470466 -7.232676 -7.232668 -7.227902 -7.227891 -7.227321 -7.227307 -2.719088 -1.732710 -1.722210 -1.707391 -1.078983 -0.945483 -0.939667 -0.905764 -0.824228 -0.823859 -0.816494 -0.731228 -0.711408 -0.614618 -0.600997 -0.588278 -0.519748 -0.516740 -0.500684 -0.472104 -0.468709 -0.448469 -0.447916 -0.437164 -0.432556 -0.424123 -0.420601 -0.409574 -0.408227 -0.381829 -0.378710 -0.375698 -0.354024 -0.351676 -0.340794 -0.336341 -0.335523 -0.332048 -0.329435 -0.308694 -0.249734 -0.199141 -0.126766 -0.111297 -0.111107 -0.047835 -0.001767 -0.000816 0.005330 0.017309 0.054888 0.064536 0.071660 0.085318 0.100140 0.113330 0.118810 0.137466 0.140960 0.165492 0.171887 0.176195 0.183833 0.200918 0.269256 0.282519 0.293210 0.301286 0.302908 0.306579 0.320405 0.326763 0.338377 0.364175 0.377057 0.379596 0.383205 0.414487 0.422840 0.423638 0.430657 0.451404 0.486269 0.505493 0.515397 0.532099 0.551671 0.556685 0.560214 0.563475 0.568676 0.601437 0.615474 0.628820 0.635054 0.653071 0.659976 0.670166 0.690699 0.705749 0.720482 0.722553 0.727611 0.730168 0.737018 0.750505 0.753702 0.756212 0.771534 0.772200 0.779407 0.782953 0.790865 0.794885 0.801549 0.815068 0.820479 0.836043 0.846242 0.892630 0.908160 0.922150 0.926917 0.929473 0.932938 0.960966 0.986897 1.000611 1.024853 1.064120 1.066776 1.074902 1.092082 1.107398 1.120195 1.151017 1.165857 1.176547 1.190756 1.215194 1.230473 1.237268 1.250132 1.260206 1.265450 1.283182 1.285587 1.288762 1.298961 1.308706 1.316309 1.329528 1.342476 1.390727 1.444760 1.499926 1.509913 1.533452 1.540953 1.577309 1.608531 1.649761 1.653703 1.671988 1.675545 1.700548 1.731940 1.740774 1.743759 1.747393 1.754994 1.766979 1.769650 1.794482 1.802946 1.821269 1.878849 1.898244 1.901705 1.939853 1.953221 1.984271 1.989814 2.037460 2.112156 2.139865 2.146271 2.147650 2.156503 2.162533 2.183922 2.194073 2.259333 2.316142 2.321400 2.332395 2.348470 2.350809 2.517609 2.553683 2.571887 2.590611 2.596950 2.611889 2.623777 2.630775 2.655307 2.730328 2.736371 2.772700 2.791338 2.795061 2.796274 2.815804 2.822525 2.864534 2.882266 2.892865 2.910488 2.935015 2.941239 3.053669 3.066549 3.111438 3.179775 3.203441 3.240398 3.458882 3.502817 3.655900 3.745840 39.551202 136.956357 136.957515 28.750787 28.756178 28.754444 21.754514 15.745887 15.747957 15.747910 15.744854 15.744872 15.746183 21.655479 21.656371 20.541781 20.542211 20.553549 20.553697 20.553842 20.554006 1.436244 1.928339 1.943304 1.960089 2.868833 3.354587 3.367006 1.965614 1.686750 3.128307 3.192743 1.710159 1.803862 1.838247 1.454637 1.605259 1.381040 1.781232 1.433069 1.878127 1.550807 2.377102 1.965032 2.164476 1.986813 1.306257 1.567546 1.302843 2.170004 1.187554 2.281875 2.268626 2.328663 1.435109 2.317218 2.338361 2.388885 1.403773 2.402380 1.248587 1.110375 1.430970 2.578215 2.597015 2.657524 2.736534 1.939946 1.399864 1.232291 1.474525 0.882869 0.633678 0.597680 0.794119 0.981416 1.110302 0.979828 0.790157 0.907725 1.650957 1.220512 0.995236 1.310329 1.443719 1.824463 1.488520 1.533610 1.362952 1.335210 1.393840 1.462756 1.616482 1.583495 1.855760 1.933530 1.859299 1.654343 1.523537 1.436754 1.684540 1.346078 1.913057 1.867810 1.713597 1.591777 1.998680 1.909315 2.048502 1.988254 2.085575 2.200356 2.363969 2.103301 2.110465 2.868842 2.534533 2.923717 2.483016 2.406178 2.117324 2.933608 2.773635 2.957467 2.451635 2.758420 2.526784 2.360080 2.486958 2.550453 2.643880 2.665402 2.762555 2.717346 2.877125 2.801783 2.738330 2.853585 2.970205 3.226564 3.646359 3.368013 3.492250 3.206084 3.264247 3.377192 3.685815 2.345120 3.483063 2.522276 3.449351 3.589467 2.415126 3.855203 3.857162 4.111633 3.047134 2.813106 2.299697 3.172233 3.571965 3.418896 3.148660 2.143465 2.531516 2.276351 2.479638 2.860496 2.384762 2.812121 2.575116 2.486956 2.932946 2.608284 3.269709 3.633403 2.987791 2.772993 2.511443 3.877923 3.622158 4.706079 2.767663 3.828138 2.768517 2.441909 3.715451 2.847836 2.612055 2.873544 2.773544 2.771980 2.894497 2.871925 2.941172 2.789829 2.977830 2.911400 3.168396 3.887841 2.952194 2.903733 2.946535 3.087575 3.318740 3.218452 3.454083 3.455816 3.543254 4.120318 3.612717 4.301721 3.750738 3.589778 3.644401 3.624884 3.803074 3.797231 3.775393 3.692380 4.153145 4.225235 4.264665 4.373768 4.269066 4.388856 4.315807 4.058515 4.590852 4.628947 4.559229 4.548187 4.397683 4.578942 4.638046 4.587866 4.577186 4.718338 4.881428 4.554146 4.663383 4.812913 4.686548 4.981116 4.896412 5.190672 5.036418 5.166255 5.548836 5.398459 5.419378 5.886001 8.641985 beta 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -101.493893 -101.493877 -19.211625 -19.190151 -19.183127 -14.312503 -10.208263 -10.168947 -10.168736 -10.162166 -10.161379 -10.158105 -9.470481 -9.470466 -7.232676 -7.232668 -7.227902 -7.227891 -7.227321 -7.227307 -2.719088 -1.732710 -1.722210 -1.707391 -1.078983 -0.945483 -0.939667 -0.905764 -0.824228 -0.823859 -0.816494 -0.731228 -0.711408 -0.614618 -0.600997 -0.588278 -0.519748 -0.516740 -0.500684 -0.472104 -0.468709 -0.448469 -0.447916 -0.437164 -0.432556 -0.424123 -0.420601 -0.409574 -0.408227 -0.381829 -0.378710 -0.375698 -0.354024 -0.351676 -0.340794 -0.336341 -0.335523 -0.332048 -0.329435 -0.308694 -0.249734 -0.199141 -0.126766 -0.111297 -0.111107 -0.047835 -0.001767 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1.540953 1.577309 1.608531 1.649761 1.653703 1.671988 1.675545 1.700548 1.731940 1.740774 1.743759 1.747393 1.754994 1.766979 1.769650 1.794482 1.802946 1.821269 1.878849 1.898244 1.901705 1.939853 1.953221 1.984271 1.989814 2.037460 2.112156 2.139865 2.146271 2.147650 2.156503 2.162533 2.183922 2.194073 2.259333 2.316142 2.321400 2.332395 2.348470 2.350809 2.517609 2.553683 2.571887 2.590611 2.596950 2.611889 2.623777 2.630775 2.655307 2.730328 2.736371 2.772700 2.791338 2.795061 2.796274 2.815804 2.822525 2.864534 2.882266 2.892865 2.910488 2.935015 2.941239 3.053669 3.066549 3.111438 3.179775 3.203441 3.240398 3.458882 3.502817 3.655900 3.745840 39.551202 136.956357 136.957515 28.750787 28.756178 28.754444 21.754514 15.745887 15.747957 15.747910 15.744854 15.744872 15.746183 21.655479 21.656371 20.541781 20.542211 20.553549 20.553697 20.553842 20.554006 1.436244 1.928339 1.943304 1.960089 2.868833 3.354587 3.367006 1.965614 1.686750 3.128307 3.192743 1.710159 1.803862 1.838247 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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) GINC-C205-16 UVIQOSKI 2023-05-06T00:00:00.000 0 anl-cx-s wfx 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-1502.4090522 S2=0. S2-1=0. S2A=0. RMSD=2.774e-09 Dipole=-2.6331549,0.262806,-1.6007038 Quadrupole=4.2212154,-2.0127309,-2.2084844,4.0829263,10.8900744,2.9794296 PG=C01 [X(C6H9Cl2Mo1N1O3)] 0 -4.0038743556 0.7628972297 -1.7629850667 0 -4.3101420405 -0.7238874883 -1.3463560336 0 -1.9700060135 0.0571451884 0.2213056442 0 -1.6619066315 1.9155281499 -1.1498044345 0 -2.7336220666 0.6020005955 1.5946977956 0 -3.9058988629 0.1073509241 -1.0567904768 0 -2.5182670206 -2.1946979324 -0.0106925838 0 4.6037321084 -1.4829275076 -0.7471209811 0 3.5461306094 -0.9845853933 0.0099092499 0 3.6208458567 0.2953090412 0.599255058 0 4.794852002 1.0494846824 0.3919235398 0 5.8454996839 0.5396448599 -0.3676827419 0 5.7647005305 -0.7301900511 -0.945410951 0 4.5163127968 -2.4789935817 -1.1910484799 0 2.6450433462 -1.5867908508 0.156473095 0 4.8764553356 2.0453047107 0.8379883844 0 6.7427303857 1.1490126626 -0.5106836848 0 6.5911888783 -1.1257808454 -1.5403227081 0 2.5983450755 0.770970118 1.3905430303 0 2.5687772333 1.7707657907 1.5466672377 0 -0.3713935067 -0.1428284634 0.6895394115 0 1.6814596557 0.3524661612 1.270197696