Gaussian 16 GINC-C201-37 UVIQOSKI cis-hx-s optimization ES64L-G16RevC.01 6-May-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 20 20 61 61 242 (5D, 7F) def2SVP 54 54 C1[X(C6H7Cl2MoNO3)] C1[X(C6H7Cl2MoNO3)] UB3PW91 def2SVP FOpt #UB3PW91/Def2SVP Opt=CalcFC SCF=tight gfinput Integral(UltraFineGrid) #SCRF=(solvent=o-xylene) POP=None 300.91509999999994 0 1 AuxInfo=1/1/N:8,3,7,4,6,5,14,16;2;19;1;15;20/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;/rA:20MoClC3C3C3C3C3C3HHHHHNO1OHHClO1/rB:s1;;s3;s4;s5;s6;s3s7;s3;s4;s6;s7;s8;s5;s1;s14;s14;s16;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;; g16.exe /opt/cesga/2020/software/Core/g16/c1/l1.exe "/mnt/lustre/scratch/nvme/SLURM/2778688/uviqoski.V0ytcZtwI9/Gau-4023761.inp" -scrdir="/mnt/lustre/scratch/nvme/SLURM/2778688/uviqoski.V0ytcZtwI9/" Mem=211Gb NProcShared=64 Chk=cis-hx-s.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-hx-s optimization Add virtual bond connecting atoms H17 and O15 Dist= 4.27D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 3 3 3 4 4 5 5 6 6 7 7 8 14 14 15 16 2 15 19 20 4 8 9 5 10 6 14 7 11 8 12 13 16 17 17 18 2.3096 1.6728 2.28 1.95 1.3924 1.3975 1.0932 1.4047 1.0937 1.4005 1.4068 1.3957 1.0903 1.3956 1.0933 1.0924 1.4049 1.021 2.2586 0.97 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 15 15 19 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 3 3 7 5 5 16 1 14 14 1 1 1 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 14 14 14 15 16 17 15 19 20 19 20 20 8 9 9 5 10 10 6 14 14 7 11 11 8 12 12 7 13 13 16 17 17 17 18 15 110.7779 100.1211 126.5229 103.6358 110.5589 101.5437 120.5941 119.2104 120.1941 120.0481 120.1657 119.7854 119.5999 117.8407 122.4472 119.6777 119.6616 120.6553 120.9549 119.0795 119.9656 119.1225 120.3845 120.4924 114.0367 112.4861 106.7026 108.5022 105.4683 123.7646 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 19 20 8 8 9 9 4 4 9 9 3 3 10 10 4 4 14 14 4 4 6 6 5 5 11 11 6 6 12 12 5 17 5 16 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 14 14 14 14 15 15 15 15 4 4 4 4 8 8 8 8 5 5 5 5 6 6 6 6 14 14 14 14 7 7 7 7 8 8 8 8 16 16 17 17 17 17 17 17 5 10 5 10 7 13 7 13 6 14 6 14 7 11 7 11 16 17 16 17 8 12 8 12 3 13 3 13 18 18 15 15 14 -69.4259 -176.0115 75.8744 -0.4889 179.8317 179.9498 0.2705 0.1298 -179.5794 179.6867 -0.0225 0.3637 -175.8806 -179.9557 3.7999 0.1153 179.2724 176.1797 -4.6632 -157.5662 -35.8846 26.3036 147.9852 -0.479 179.4296 -179.6276 0.2811 0.357 -179.9342 -179.5509 0.158 -123.602 111.5746 -110.0577 15.7073 -11.7266 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 259 A 242 A 438 259 1052.8108293878 20 1.00e+00 60 F Berny optimization. local minimum Step number 18 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00343 0.00650 0.00816 0.01355 0.01662 0.01776 0.01862 0.02301 0.02310 0.02351 0.02595 0.02728 0.02935 0.03036 0.05587 0.07020 0.10108 0.10377 0.10693 0.11073 0.11415 0.12007 0.12302 0.12466 0.14189 0.14665 0.16983 0.17902 0.18621 0.18865 0.19255 0.20161 0.22205 0.24149 0.30924 0.32052 0.35797 0.36021 0.36092 0.36321 0.36584 0.38083 0.40030 0.40686 0.42859 0.45958 0.48080 0.48325 0.48597 0.51208 0.52329 0.54763 0.75278 2.71211 -2.55847820e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 4.42976 3.17735 4.30648 3.15101 2.63257 2.63986 2.06555 2.65158 2.06662 2.64671 2.66304 2.63588 2.06100 2.63800 2.06572 2.06426 2.65160 1.93344 4.11768 1.83756 2.15442 1.67769 2.05915 1.80376 1.87847 1.82292 2.10410 2.08134 2.09769 2.09298 2.09747 2.09273 2.09075 2.06253 2.12753 2.08789 2.09065 2.10460 2.10927 2.07906 2.09485 2.08126 2.10043 2.10149 1.97803 1.96633 1.85922 1.89965 1.86952 2.10993 -1.13975 -3.00278 1.35799 -0.01414 3.13117 3.13919 0.00131 0.00303 -3.13299 3.13278 -0.00325 0.01263 -3.05635 -3.13266 0.08154 -0.00013 3.13161 3.06607 -0.08538 -2.66501 -0.55227 0.55080 2.66355 -0.01110 3.13291 3.14044 0.00126 0.00967 -3.13749 -3.13436 0.00166 -2.21407 1.89705 -1.89030 0.28894 -0.13643 -0.00000 -0.00002 0.00001 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00004 -0.00001 -0.00004 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 -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 0.00001 0.00000 -0.00002 -0.00016 0.00001 -0.00012 0.00002 -0.00000 -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 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00007 -0.00002 -0.00002 -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 -0.00001 -0.00001 0.00005 0.00000 -0.00006 -0.00004 0.00006 0.00010 -0.00005 0.00002 -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 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00004 0.00000 0.00002 -0.00001 0.00004 -0.00000 -0.00001 -0.00005 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00007 -0.00008 -0.00005 -0.00007 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 -0.00002 -0.00001 -0.00001 -0.00002 0.00016 0.00003 0.00007 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00007 0.00001 0.00017 0.00004 -0.00013 -0.00015 0.00006 -0.00004 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00014 0.00003 -0.00002 -0.00000 -0.00001 0.00008 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00003 -0.00003 -0.00004 0.00002 0.00001 0.00003 0.00002 -0.00015 -0.00013 -0.00016 -0.00014 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00006 0.00005 -0.00008 -0.00007 0.00011 0.00009 0.00002 0.00006 -0.00007 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00001 0.00011 0.00001 -0.00007 -0.00006 0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00004 0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00004 0.00002 -0.00012 0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00003 -0.00000 0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00001 -0.00000 0.00001 -0.00022 -0.00021 -0.00022 -0.00021 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00010 -0.00009 0.00009 4.42985 3.17737 4.30654 3.15094 2.63257 2.63986 2.06555 2.65159 2.06662 2.64670 2.66305 2.63589 2.06100 2.63800 2.06572 2.06426 2.65161 1.93344 4.11766 1.83757 2.15453 1.67770 2.05908 1.80370 1.87848 1.82290 2.10409 2.08134 2.09769 2.09298 2.09747 2.09273 2.09076 2.06249 2.12757 2.08788 2.09066 2.10460 2.10928 2.07906 2.09485 2.08126 2.10042 2.10149 1.97805 1.96629 1.85925 1.89952 1.86955 2.10995 -1.13976 -3.00280 1.35802 -0.01413 3.13120 3.13919 0.00133 0.00303 -3.13300 3.13279 -0.00324 0.01262 -3.05637 -3.13269 0.08151 -0.00012 3.13162 3.06607 -0.08537 -2.66523 -0.55248 0.55058 2.66334 -0.01109 3.13292 3.14043 0.00126 0.00966 -3.13749 -3.13437 0.00166 -2.21407 1.89709 -1.89040 0.28886 -0.13634 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000024 0.000500 0.000181 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.475244e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 3 3 3 4 4 5 5 6 6 7 7 8 14 14 15 16 2 15 19 20 4 8 9 5 10 6 14 7 11 8 12 13 16 17 17 18 2.3441 1.6814 2.2789 1.6674 1.3931 1.397 1.093 1.4032 1.0936 1.4006 1.4092 1.3948 1.0906 1.396 1.0931 1.0924 1.4032 1.0231 2.179 0.9724 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 15 15 19 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 3 3 7 5 5 16 1 14 14 1 1 1 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 14 14 14 15 16 17 15 19 20 19 20 20 8 9 9 5 10 10 6 14 14 7 11 11 8 12 12 7 13 13 16 17 17 17 18 15 123.4394 96.1246 117.9808 103.3476 107.6286 104.4457 120.5558 119.2521 120.1887 119.919 120.1762 119.9045 119.7913 118.1742 121.8984 119.6271 119.7857 120.5848 120.8524 119.1215 120.026 119.2473 120.3456 120.4064 113.333 112.6625 106.5257 108.8418 107.1158 120.8901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001 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 2 19 20 8 8 9 9 4 4 9 9 3 3 10 10 4 4 14 14 4 4 6 6 5 5 11 11 6 6 12 12 5 17 5 16 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 14 14 14 14 15 15 15 4 4 4 4 8 8 8 8 5 5 5 5 6 6 6 6 14 14 14 14 7 7 7 7 8 8 8 8 16 16 17 17 17 17 17 5 10 5 10 7 13 7 13 6 14 6 14 7 11 7 11 16 17 16 17 8 12 8 12 3 13 3 13 18 18 15 15 -65.3029 -172.0464 77.8074 -0.8101 179.4027 179.8624 0.0752 0.1737 -179.5073 179.495 -0.1861 0.7239 -175.1162 -179.4883 4.6716 -0.0072 179.4278 175.6731 -4.8919 -152.6939 -31.6426 31.5586 152.6099 -0.6357 179.5026 179.9339 0.0722 0.554 -179.7651 -179.5856 0.0953 -126.8571 108.6932 -108.3062 16.5552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.91509999999994 AuxInfo=1/1/N:8,3,7,4,6,5,14,16;2;19;1;15;20/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;/rA:20MoClC3C3C3C3C3C3HHHHHNO1OHHClO1/rB:s1;;s3;s4;s5;s6;s3s7;s3;s4;s6;s7;s8;s5;s1;s14;s14;s16;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.309556 0.000000 6.420665 7.636588 0.000000 5.280670 6.381913 1.392396 0.000000 4.341660 5.274724 2.422914 1.404656 0.000000 4.826168 5.721440 2.793679 2.424442 1.400518 0.000000 6.051358 7.097600 2.408059 2.785391 2.417658 1.395704 0.000000 6.762863 7.957767 1.397467 2.423292 2.807039 2.428844 1.395551 0.000000 7.238638 8.512870 1.093197 2.149310 3.409117 3.886834 3.403109 2.164407 0.000000 5.356423 6.417285 2.159989 1.093734 2.166946 3.415272 3.879124 3.414081 2.475519 0.000000 4.522698 5.189776 3.883969 3.411884 2.159079 1.090322 2.165318 3.418041 4.977106 4.314407 0.000000 6.646035 7.634489 3.401993 3.878651 3.403787 2.150948 1.093305 2.160337 4.311421 4.972377 2.483065 0.000000 7.774454 9.021801 2.165743 3.413476 3.899406 3.418889 2.165163 1.092370 2.499792 4.316082 4.320938 2.495938 0.000000 3.445151 4.043789 3.688090 2.407838 1.406759 2.460594 3.722096 4.211287 4.555220 2.622553 2.706865 4.606454 5.303452 0.000000 1.672834 3.297505 5.624997 4.402487 3.848322 4.753878 5.898711 6.283312 6.270960 4.191107 4.820066 6.707414 7.302609 2.950782 0.000000 2.529302 2.972349 4.763110 3.616382 2.358529 2.789154 4.173179 4.997641 5.719552 3.951871 2.484094 4.826451 6.065175 1.404880 2.766700 0.000000 3.208975 4.036898 3.931019 2.559787 2.029831 3.267030 4.419867 4.696254 4.636725 2.386723 3.607187 5.369038 5.770008 1.021048 2.258579 1.959785 0.000000 3.019581 2.666460 5.390093 4.234006 2.975955 3.327430 4.717416 5.599316 6.346502 4.524647 2.876561 5.303925 6.660730 1.908261 3.391917 0.969991 2.516492 0.000000 2.280000 3.518971 8.384636 7.298339 6.513570 6.984420 8.110262 8.759391 9.101902 7.251368 6.671061 8.646382 9.711193 5.661205 3.129711 4.805610 5.247213 5.206341 0.000000 1.950000 3.807515 5.965049 5.153504 4.158087 4.138684 5.113640 5.957115 6.855383 5.563463 3.753760 5.487659 6.841496 3.857093 2.981934 2.916672 3.932422 3.635721 3.283341 0.000000 C6H7Cl2MoNO3 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 0 300.91509999999994 AuxInfo=1/1/N:8,3,7,4,6,5,14,16;2;19;1;15;20/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;/rA:20MoClC3C3C3C3C3C3HHHHHNO1OHHClO1/rB:s1;;s3;s4;s5;s6;s3s7;s3;s4;s6;s7;s8;s5;s1;s14;s14;s16;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;; 1.1038109 0.2135322 0.2028819 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:8,3,7,4,6,5,14,16;2;19;1;15;20/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;/rA:20MoClC3C3C3C3C3C3HHHHHNO1OHHClO1/rB:s1;;s3;s4;s5;s6;s3s7;s3;s4;s6;s7;s8;s5;s1;s14;s14;s16;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.344126 0.000000 6.206319 7.549524 0.000000 5.084231 6.383047 1.393099 0.000000 4.162762 5.181296 2.420645 1.403158 0.000000 4.640261 5.417490 2.793920 2.425551 1.400580 0.000000 5.843679 6.755690 2.409519 2.787280 2.416353 1.394850 0.000000 6.541093 7.719846 1.396954 2.422995 2.803221 2.427235 1.395972 0.000000 7.023212 8.483799 1.093040 2.150260 3.407289 3.886926 3.404021 2.163757 0.000000 5.176361 6.560942 2.160629 1.093609 2.166773 3.416522 3.880866 3.413759 2.476944 0.000000 4.370019 4.770704 3.884548 3.413348 2.160723 1.090635 2.164065 3.416724 4.977541 4.316156 0.000000 6.444781 7.189213 3.403183 3.880368 3.402881 2.150493 1.093130 2.161214 4.311927 4.973935 2.481817 0.000000 7.546671 8.752414 2.164861 3.413133 3.895581 3.416954 2.164623 1.092362 2.498468 4.315733 4.319081 2.495847 0.000000 3.328581 4.102367 3.691382 2.412879 1.409219 2.456300 3.718937 4.209674 4.560578 2.631748 2.700132 4.601928 5.301784 0.000000 1.681381 3.558903 5.499098 4.264851 3.731381 4.663443 5.805581 6.173101 6.141282 4.038429 4.756782 6.628954 7.195967 2.843215 0.000000 2.371391 2.835190 4.743086 3.595238 2.349711 2.789335 4.167028 4.982056 5.696647 3.926943 2.500576 4.825428 6.049238 1.403165 2.634425 0.000000 3.153004 4.269346 3.929790 2.552215 2.035626 3.281521 4.433043 4.701727 4.632098 2.365992 3.627217 5.385583 5.776002 1.023133 2.178982 1.957649 0.000000 2.863835 2.495445 5.423120 4.266267 3.005309 3.347525 4.739436 5.626792 6.381887 4.558188 2.884351 5.321073 6.688167 1.928094 3.243302 0.972397 2.516335 0.000000 2.278891 3.439210 8.217008 7.132710 6.366265 6.845721 7.962664 8.597793 8.928829 7.080374 6.555614 8.508896 9.548600 5.535559 3.128823 4.628792 5.167364 4.976287 0.000000 1.667443 3.455869 5.652879 4.824418 3.921332 4.020525 4.978644 5.727227 6.505295 5.183880 3.768574 5.432857 6.620735 3.651173 2.702873 2.771465 3.707610 3.515673 3.141590 0.000000 C6H7Cl2MoNO3 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 0 300.91509999999994 AuxInfo=1/1/N:8,3,7,4,6,5,14,16;2;19;1;15;20/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;/rA:20MoClC3C3C3C3C3C3HHHHHNO1OHHClO1/rB:s1;;s3;s4;s5;s6;s3s7;s3;s4;s6;s7;s8;s5;s1;s14;s14;s16;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;; 1.1384391 0.2266063 0.2135864 -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 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=934048650. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 5.96D-01 1.58D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 1.06D+00 1.75D-01. 57 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 4.96D-02 2.64D-02. 57 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 1.21D-03 4.13D-03. 57 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 8.28D-06 2.71D-04. 57 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 2.72D-08 1.86D-05. 32 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 5.68D-11 9.33D-07. 4 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 1.14D-13 3.76D-08. 1 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 2.32D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 9.74D-16 Solved reduced A of dimension 379 with 63 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 42 17 6 6 6 6 6 6 1 1 1 1 1 7 8 8 1 1 17 8 -0.071333462 0.108431326 -0.034526704 -0.000245487 0.004140109 -0.001509054 -0.000169092 0.000006394 -0.000011539 0.000446121 -0.000159213 -0.000018904 -0.001356400 0.001480943 0.000187472 0.000247031 -0.000227818 -0.000061446 0.000101713 -0.000053886 -0.000163701 0.000259727 -0.000184301 0.000064385 0.000027533 0.000061255 -0.000037771 -0.000089928 0.000156068 0.000139368 0.000065780 0.000119120 -0.000004777 0.000122808 -0.000061624 0.000001945 0.000026662 0.000013634 -0.000055467 0.002222991 0.000393784 -0.000833372 0.005040476 0.006475152 -0.010762898 0.002647207 0.002261605 0.003702377 -0.000480348 -0.000843906 0.000670348 0.001162930 -0.000821068 -0.000074983 -0.006107798 -0.005155008 -0.001867697 0.067411535 -0.116032567 0.045162420 0.116032567 0.025296631 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 8 -1501.13416740 -0.0000 PT18125.400S Sat May 6 17:17:16 2023 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -1501.1341674 0. 0. 0. 3.078E-9 1.581E-5 C01 [X(C6H7Cl2Mo1N1O3)] -0.9408095 0.0868517 0.8408689 -0.000050711 -0.000005982 -0.000011678 -0.000010227 -0.000029540 0.000003282 0.000000133 0.000022014 -0.000002658 -0.000003677 0.000013285 0.000000351 -0.000003198 0.000006538 0.000002942 0.000003299 0.000003350 -0.000002431 0.000005630 0.000007892 -0.000007023 0.000004535 0.000016774 -0.000003525 -0.000001141 0.000029960 -0.000001793 -0.000009303 0.000016813 0.000004883 0.000002150 -0.000008509 -0.000001539 0.000009636 0.000003827 -0.000009167 0.000007604 0.000023124 -0.000009067 -0.000000302 -0.000006808 0.000010752 0.000002119 -0.000006469 0.000011399 0.000026379 0.000006569 0.000000714 -0.000024537 0.000008780 0.000013758 -0.000001191 -0.000016345 0.000007414 0.000011065 -0.000023610 -0.000001560 0.000031739 -0.000061664 -0.000005054 300.91509999999994 AuxInfo=1/1/N:8,3,7,4,6,5,14,16;2;19;1;15;20/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;/rA:20MoClC3C3C3C3C3C3HHHHHNO1OHHClO1/rB:s1;;s3;s4;s5;s6;s3s7;s3;s4;s6;s7;s8;s5;s1;s14;s14;s16;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-C201-37 UVIQOSKI cis-hx-s frequency and population ES64L-G16RevC.01 6-May-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 54 C1[X(C6H7Cl2MoNO3)] 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 0 300.91509999999994 AuxInfo=1/1/N:8,3,7,4,6,5,14,16;2;19;1;15;20/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;/rA:20MoClC3C3C3C3C3C3HHHHHNO1OHHClO1/rB:s1;;s3;s4;s5;s6;s3s7;s3;s4;s6;s7;s8;s5;s1;s14;s14;s16;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cis-hx-s.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-hx-s frequency and population Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cis-hx-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 1 1 1 1 3 3 3 4 4 5 5 6 6 7 7 8 14 14 15 16 2 15 19 20 4 8 9 5 10 6 14 7 11 8 12 13 16 17 17 18 2.3441 1.6814 2.2789 1.6674 1.3931 1.397 1.093 1.4032 1.0936 1.4006 1.4092 1.3948 1.0906 1.396 1.0931 1.0924 1.4032 1.0231 2.179 0.9724 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 15 15 19 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 3 3 7 5 5 16 1 14 14 1 1 1 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 14 14 14 15 16 17 15 19 20 19 20 20 8 9 9 5 10 10 6 14 14 7 11 11 8 12 12 7 13 13 16 17 17 17 18 15 123.4394 96.1246 117.9808 103.3476 107.6286 104.4457 120.5558 119.2521 120.1887 119.919 120.1762 119.9045 119.7913 118.1742 121.8984 119.6271 119.7857 120.5848 120.8524 119.1215 120.026 119.2473 120.3456 120.4064 113.333 112.6625 106.5257 108.8418 107.1158 120.8901 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 19 20 8 8 9 9 4 4 9 9 3 3 10 10 4 4 14 14 4 4 6 6 5 5 11 11 6 6 12 12 5 17 5 16 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 14 14 14 14 15 15 15 15 4 4 4 4 8 8 8 8 5 5 5 5 6 6 6 6 14 14 14 14 7 7 7 7 8 8 8 8 16 16 17 17 17 17 17 17 5 10 5 10 7 13 7 13 6 14 6 14 7 11 7 11 16 17 16 17 8 12 8 12 3 13 3 13 18 18 15 15 14 -65.3029 -172.0464 77.8074 -0.8101 179.4027 179.8624 0.0752 0.1737 -179.5073 179.495 -0.1861 0.7239 -175.1162 -179.4883 4.6716 -0.0072 179.4278 175.6731 -4.8919 -152.6939 -31.6426 31.5586 152.6099 -0.6357 179.5026 179.9339 0.0722 0.554 -179.7651 -179.5856 0.0953 -126.8571 108.6932 -108.3062 16.5552 -7.8166 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00312 0.00278 0.00720 0.01127 0.01695 0.01777 0.01870 0.02270 0.02376 0.02453 0.02652 0.02772 0.02911 0.03029 0.04069 0.05390 0.08947 0.10700 0.11095 0.11302 0.11785 0.12047 0.12290 0.12575 0.13546 0.15867 0.17361 0.18099 0.18882 0.19228 0.19448 0.20959 0.22890 0.25440 0.31110 0.31985 0.35837 0.36044 0.36119 0.36321 0.36503 0.37786 0.39829 0.42624 0.43933 0.45876 0.48250 0.48609 0.50137 0.51489 0.52384 0.58688 0.76690 1.39250 Angle between quadratic step and forces= 79.54 degrees. 1 2 0.00075506 0.00000032 0.00000014 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 4.42976 3.17735 4.30648 3.15101 2.63257 2.63986 2.06555 2.65158 2.06662 2.64671 2.66304 2.63588 2.06100 2.63800 2.06572 2.06426 2.65160 1.93344 4.11768 1.83756 2.15442 1.67769 2.05915 1.80376 1.87847 1.82292 2.10410 2.08134 2.09769 2.09298 2.09747 2.09273 2.09075 2.06253 2.12753 2.08789 2.09065 2.10460 2.10927 2.07906 2.09485 2.08126 2.10043 2.10149 1.97803 1.96633 1.85922 1.89965 1.86952 2.10993 -1.13975 -3.00278 1.35799 -0.01414 3.13117 3.13919 0.00131 0.00303 -3.13299 3.13278 -0.00325 0.01263 -3.05635 -3.13266 0.08154 -0.00013 3.13161 3.06607 -0.08538 -2.66501 -0.55227 0.55080 2.66355 -0.01110 3.13291 3.14044 0.00126 0.00967 -3.13749 -3.13436 0.00166 -2.21407 1.89705 -1.89030 0.28894 -0.13643 -0.00000 -0.00002 0.00001 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00004 -0.00001 -0.00004 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 -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 0.00001 0.00000 -0.00002 -0.00016 0.00001 -0.00012 0.00002 -0.00000 -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 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00002 -0.00002 -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 0.00013 0.00002 0.00013 -0.00010 -0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00003 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00000 -0.00006 0.00002 0.00022 -0.00018 -0.00010 0.00003 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00017 0.00016 -0.00003 0.00003 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00009 -0.00018 0.00003 -0.00034 0.00005 0.00007 -0.00016 -0.00006 -0.00005 0.00003 0.00008 -0.00001 0.00004 -0.00001 -0.00003 0.00003 0.00002 -0.00003 -0.00001 -0.00008 -0.00006 0.00001 0.00002 -0.00003 -0.00002 -0.00081 -0.00084 -0.00078 -0.00082 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00026 0.00041 -0.00056 -0.00055 0.00046 0.00013 0.00002 0.00013 -0.00010 -0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00003 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00000 -0.00006 0.00002 0.00022 -0.00018 -0.00010 0.00003 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00017 0.00016 -0.00003 0.00003 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00009 -0.00018 0.00003 -0.00034 0.00005 0.00007 -0.00016 -0.00006 -0.00005 0.00003 0.00008 -0.00001 0.00004 -0.00001 -0.00003 0.00003 0.00002 -0.00003 -0.00001 -0.00008 -0.00006 0.00001 0.00002 -0.00003 -0.00002 -0.00081 -0.00084 -0.00078 -0.00082 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00026 0.00041 -0.00056 -0.00055 0.00046 4.42989 3.17737 4.30661 3.15091 2.63255 2.63986 2.06555 2.65159 2.06662 2.64669 2.66307 2.63591 2.06100 2.63800 2.06572 2.06426 2.65162 1.93344 4.11762 1.83759 2.15464 1.67751 2.05906 1.80379 1.87846 1.82291 2.10409 2.08134 2.09770 2.09299 2.09747 2.09272 2.09077 2.06236 2.12769 2.08786 2.09068 2.10460 2.10929 2.07906 2.09484 2.08126 2.10042 2.10150 1.97812 1.96615 1.85926 1.89931 1.86957 2.11000 -1.13991 -3.00283 1.35794 -0.01411 3.13125 3.13918 0.00135 0.00302 -3.13302 3.13281 -0.00323 0.01260 -3.05636 -3.13275 0.08147 -0.00012 3.13163 3.06605 -0.08540 -2.66583 -0.55311 0.55002 2.66273 -0.01109 3.13292 3.14044 0.00125 0.00966 -3.13749 -3.13436 0.00168 -2.21382 1.89746 -1.89086 0.28839 -0.13596 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000024 0.002541 0.000755 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.269421e-08 def2SVP (5D, 7F) 259 A 242 A 242 438 259 61 61 1074.1277935169 20 20 20 1.00e+00 60 F 0.000000 2.344126 0.000000 6.206319 7.549524 0.000000 5.084231 6.383047 1.393099 0.000000 4.162762 5.181296 2.420645 1.403158 0.000000 4.640261 5.417490 2.793920 2.425551 1.400580 0.000000 5.843679 6.755690 2.409519 2.787280 2.416353 1.394850 0.000000 6.541093 7.719846 1.396954 2.422995 2.803221 2.427235 1.395972 0.000000 7.023212 8.483799 1.093040 2.150260 3.407289 3.886926 3.404021 2.163757 0.000000 5.176361 6.560942 2.160629 1.093609 2.166773 3.416522 3.880866 3.413759 2.476944 0.000000 4.370019 4.770704 3.884548 3.413348 2.160723 1.090635 2.164065 3.416724 4.977541 4.316156 0.000000 6.444781 7.189213 3.403183 3.880368 3.402881 2.150493 1.093130 2.161214 4.311927 4.973935 2.481817 0.000000 7.546671 8.752414 2.164861 3.413133 3.895581 3.416954 2.164623 1.092362 2.498468 4.315733 4.319081 2.495847 0.000000 3.328581 4.102367 3.691382 2.412879 1.409219 2.456300 3.718937 4.209674 4.560578 2.631748 2.700132 4.601928 5.301784 0.000000 1.681381 3.558903 5.499098 4.264851 3.731381 4.663443 5.805581 6.173101 6.141282 4.038429 4.756782 6.628954 7.195967 2.843215 0.000000 2.371391 2.835190 4.743086 3.595238 2.349711 2.789335 4.167028 4.982056 5.696647 3.926943 2.500576 4.825428 6.049238 1.403165 2.634425 0.000000 3.153004 4.269346 3.929790 2.552215 2.035626 3.281521 4.433043 4.701727 4.632098 2.365992 3.627217 5.385583 5.776002 1.023133 2.178982 1.957649 0.000000 2.863835 2.495445 5.423120 4.266267 3.005309 3.347525 4.739436 5.626792 6.381887 4.558188 2.884351 5.321073 6.688167 1.928094 3.243302 0.972397 2.516335 0.000000 2.278891 3.439210 8.217008 7.132710 6.366265 6.845721 7.962664 8.597793 8.928829 7.080374 6.555614 8.508896 9.548600 5.535559 3.128823 4.628792 5.167364 4.976287 0.000000 1.667443 3.455869 5.652879 4.824418 3.921332 4.020525 4.978644 5.727227 6.505295 5.183880 3.768574 5.432857 6.620735 3.651173 2.702873 2.771465 3.707610 3.515673 3.141590 0.000000 C6H7Cl2MoNO3 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 0 300.91509999999994 AuxInfo=1/1/N:8,3,7,4,6,5,14,16;2;19;1;15;20/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;/rA:20MoClC3C3C3C3C3C3HHHHHNO1OHHClO1/rB:s1;;s3;s4;s5;s6;s3s7;s3;s4;s6;s7;s8;s5;s1;s14;s14;s16;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;; 1.1384391 0.2266063 0.2135864 1 -1501.13416740 -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 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=934048650. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.51D-14 1.59D-09 XBig12= 5.26D+02 5.80D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.51D-14 1.59D-09 XBig12= 2.92D+02 3.08D+00. 60 vectors produced by pass 2 Test12= 3.51D-14 1.59D-09 XBig12= 1.05D+01 5.63D-01. 60 vectors produced by pass 3 Test12= 3.51D-14 1.59D-09 XBig12= 2.56D-01 7.02D-02. 60 vectors produced by pass 4 Test12= 3.51D-14 1.59D-09 XBig12= 1.29D-03 4.40D-03. 58 vectors produced by pass 5 Test12= 3.51D-14 1.59D-09 XBig12= 3.13D-06 2.64D-04. 30 vectors produced by pass 6 Test12= 3.51D-14 1.59D-09 XBig12= 5.59D-09 1.01D-05. 5 vectors produced by pass 7 Test12= 3.51D-14 1.59D-09 XBig12= 8.66D-12 2.99D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.59D-09 XBig12= 1.23D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 396 with 63 vectors. Isotropic polarizability for W= 0.000000 162.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT3118.700S Sat May 6 17:18:20 2023 -38.8114 -0.0012 -0.0007 0.0027 9.0773 11.0354 30.7235 37.8102 55.3476 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.5078 34.8016 52.9834 74.6700 99.2493 131.1270 163.1383 179.2234 218.4610 241.2750 256.6186 290.2309 318.5285 354.9446 395.3970 417.8251 422.5222 453.4061 504.5900 569.3074 607.0991 625.7866 713.8616 734.8664 784.4547 842.7597 879.5623 919.3702 991.7763 1005.5591 1008.0849 1015.6309 1049.4502 1052.4539 1065.6621 1111.2390 1164.9346 1181.6464 1269.2494 1324.3346 1346.9564 1392.8869 1470.4136 1521.0931 1531.9310 1661.1917 1675.6076 3186.6524 3195.7514 3203.9660 3216.5812 3229.2618 3496.6040 3743.8223 6.5077 5.2052 9.8292 12.4426 9.6689 7.7791 13.1309 21.7474 6.4550 13.4290 7.6844 3.4303 16.0014 9.4321 30.1869 2.9847 16.0477 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-0.0970424 -0.1283014 -0.0248797 -0.0743454 0.0109515 -0.1033316 0.09881 -0.1098773 -0.0670413 0.0210407 -0.0237351 -0.1233012 0.0233311 0.0094756 0.0252567 -0.2165082 0.0171712 0.0043466 0.0855453 0.013958 0.1135716 0.0252925 0.1012507 0.0225557 -0.009197 0.0800167 0.064109 -0.0481608 0.0541212 0.0702566 0.0831584 -0.0390486 0.079854 0.0097938 0.0750519 0.0158803 0.0850035 0.0203022 0.1146872 0.0130123 0.0995826 0.0134578 0.0340229 0.0702372 0.0315333 -0.0201585 0.0432279 0.0659134 0.0891536 -0.0402166 0.086845 -0.0149482 -0.0443337 0.0870402 0.0066247 0.0966713 0.08159 0.0231774 0.0064959 0.0209343 0.0928352 -0.3053231 0.2053802 -0.170116 0.8170176 -0.6986288 -0.1264684 -0.0733416 -0.1348653 0.052151 -0.6998007 -0.2574504 0.2978773 -0.4147958 -0.5867642 0.4492474 0.2564262 0.3478118 -1.0293974 -1.227014 0.0474513 0.0823715 -0.3941951 -0.1770327 0.0244739 -0.2332586 -0.1015305 -0.4430634 0.2141591 0.0453756 0.0029442 0.0260228 0.4052327 -0.0498834 0.071474 0.0359704 0.1501651 0.2951722 -0.0270259 0.0255324 -0.0830401 0.3299204 0.0631081 -0.0832862 0.0692475 0.338104 -1.2747601 -0.3450337 -0.3515987 -0.3415423 -0.3266313 -0.1422721 -0.3988256 -0.1628285 -0.364389 -0.6634258 0.398417 -0.1401534 0.3497565 -1.0894162 0.1346859 -0.2451332 0.1905157 -0.3193532 224.340531|-13.215087|117.9119199|-8.3695205|-7.2270771|146.5411828 -0.000050804 -0.000005973 -0.000011683 -0.000010224 -0.000029542 0.000003277 0.000000188 0.000021950 -0.000002592 -0.000003647 0.000013291 0.000000289 -0.000003262 0.000006527 0.000003004 0.000003407 0.000003266 -0.000002372 0.000005655 0.000007891 -0.000007049 0.000004508 0.000016750 -0.000003454 -0.000001130 0.000029969 -0.000001821 -0.000009316 0.000016842 0.000004839 0.000002148 -0.000008502 -0.000001547 0.000009613 0.000003871 -0.000009229 0.000007553 0.000023156 -0.000009077 -0.000000356 -0.000006745 0.000010763 0.000002140 -0.000006440 0.000011372 0.000026415 0.000006542 0.000000698 -0.000024547 0.000008780 0.000013729 -0.000001205 -0.000016323 0.000007435 0.000011088 -0.000023602 -0.000001550 0.000031775 -0.000061710 -0.000005031 300.91509999999994 AuxInfo=1/1/N:8,3,7,4,6,5,14,16;2;19;1;15;20/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;/rA:20MoClC3C3C3C3C3C3HHHHHNO1OHHClO1/rB:s1;;s3;s4;s5;s6;s3s7;s3;s4;s6;s7;s8;s5;s1;s14;s14;s16;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 16 6-May-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 54 C1[X(C6H7Cl2MoNO3)] 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 0 300.91509999999994 AuxInfo=1/1/N:8,3,7,4,6,5,14,16;2;19;1;15;20/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;/rA:20MoClC3C3C3C3C3C3HHHHHNO1OHHClO1/rB:s1;;s3;s4;s5;s6;s3s7;s3;s4;s6;s7;s8;s5;s1;s14;s14;s16;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cis-hx-s.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-hx-s wfn stability Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cis-hx-s.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 259 A 242 A 242 438 259 61 61 1074.1277935169 20 20 20 1.00e+00 60 F 0.000000 2.344126 0.000000 6.206319 7.549524 0.000000 5.084231 6.383047 1.393099 0.000000 4.162762 5.181296 2.420645 1.403158 0.000000 4.640261 5.417490 2.793920 2.425551 1.400580 0.000000 5.843679 6.755690 2.409519 2.787280 2.416353 1.394850 0.000000 6.541093 7.719846 1.396954 2.422995 2.803221 2.427235 1.395972 0.000000 7.023212 8.483799 1.093040 2.150260 3.407289 3.886926 3.404021 2.163757 0.000000 5.176361 6.560942 2.160629 1.093609 2.166773 3.416522 3.880866 3.413759 2.476944 0.000000 4.370019 4.770704 3.884548 3.413348 2.160723 1.090635 2.164065 3.416724 4.977541 4.316156 0.000000 6.444781 7.189213 3.403183 3.880368 3.402881 2.150493 1.093130 2.161214 4.311927 4.973935 2.481817 0.000000 7.546671 8.752414 2.164861 3.413133 3.895581 3.416954 2.164623 1.092362 2.498468 4.315733 4.319081 2.495847 0.000000 3.328581 4.102367 3.691382 2.412879 1.409219 2.456300 3.718937 4.209674 4.560578 2.631748 2.700132 4.601928 5.301784 0.000000 1.681381 3.558903 5.499098 4.264851 3.731381 4.663443 5.805581 6.173101 6.141282 4.038429 4.756782 6.628954 7.195967 2.843215 0.000000 2.371391 2.835190 4.743086 3.595238 2.349711 2.789335 4.167028 4.982056 5.696647 3.926943 2.500576 4.825428 6.049238 1.403165 2.634425 0.000000 3.153004 4.269346 3.929790 2.552215 2.035626 3.281521 4.433043 4.701727 4.632098 2.365992 3.627217 5.385583 5.776002 1.023133 2.178982 1.957649 0.000000 2.863835 2.495445 5.423120 4.266267 3.005309 3.347525 4.739436 5.626792 6.381887 4.558188 2.884351 5.321073 6.688167 1.928094 3.243302 0.972397 2.516335 0.000000 2.278891 3.439210 8.217008 7.132710 6.366265 6.845721 7.962664 8.597793 8.928829 7.080374 6.555614 8.508896 9.548600 5.535559 3.128823 4.628792 5.167364 4.976287 0.000000 1.667443 3.455869 5.652879 4.824418 3.921332 4.020525 4.978644 5.727227 6.505295 5.183880 3.768574 5.432857 6.620735 3.651173 2.702873 2.771465 3.707610 3.515673 3.141590 0.000000 C6H7Cl2MoNO3 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 0 300.91509999999994 AuxInfo=1/1/N:8,3,7,4,6,5,14,16;2;19;1;15;20/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;/rA:20MoClC3C3C3C3C3C3HHHHHNO1OHHClO1/rB:s1;;s3;s4;s5;s6;s3s7;s3;s4;s6;s7;s8;s5;s1;s14;s14;s16;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;; 1.1384391 0.2266063 0.2135864 1 -1501.13416740 0.0000 PT1874.400S Sat May 6 17:19:01 2023 GINC-C201-37 UVIQOSKI 2023-05-06T00:00:00.000 0 cis-hx-s wfn stability 0 1 Version=ES64L-G16RevC.01 HF=-1501.1341674 S2=0. S2-1=0. S2A=0. RMSD=6.318e-09 PG=C01 [X(C6H7Cl2Mo1N1O3)] 0 1.6193362123 0.1845446201 0.31841786 0 2.5178194562 -0.9792756986 -1.5072813036 0 -4.5336272531 -0.1494427858 1.0586089736 0 -3.3057585638 -0.8061979488 1.100260919 0 -2.4309352799 -0.7245431908 0.0062462198 0 -2.790486354 0.0302331183 -1.117434651 0 -4.0168375413 0.6944862866 -1.1383198095 0 -4.8972495083 0.6062979961 -0.0585815601 0 -5.2076498546 -0.2222571536 1.9160055611 0 -3.0232634388 -1.3881697728 1.9820126054 0 -2.1064135759 0.1012790309 -1.9638874081 0 -4.2855429365 1.2879036345 -2.0161503982 0 -5.8574910204 1.1264230478 -0.0842716093 0 -1.2461426293 -1.4866358613 0.0433931521 0 0.9176508145 -0.5727795381 1.6454970747 0 -0.2030424566 -0.9294610781 -0.711836 0 -0.8851861848 -1.6081475047 0.9929968131 0 0.114115448 -1.6219291221 -1.316364114 0 3.6112602868 0.9342999688 1.1329417275 0 0.7475708996 1.5719609714 0.0094391175 Gaussian 16 6-May-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 54 C1[X(C6H7Cl2MoNO3)] 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 0 300.91509999999994 AuxInfo=1/1/N:8,3,7,4,6,5,14,16;2;19;1;15;20/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;/rA:20MoClC3C3C3C3C3C3HHHHHNO1OHHClO1/rB:s1;;s3;s4;s5;s6;s3s7;s3;s4;s6;s7;s8;s5;s1;s14;s14;s16;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cis-hx-s.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-hx-s NBO analysis Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cis-hx-s.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 259 A 242 A 242 438 259 61 61 1074.1277935169 20 20 20 1.00e+00 60 F 0.000000 2.344126 0.000000 6.206319 7.549524 0.000000 5.084231 6.383047 1.393099 0.000000 4.162762 5.181296 2.420645 1.403158 0.000000 4.640261 5.417490 2.793920 2.425551 1.400580 0.000000 5.843679 6.755690 2.409519 2.787280 2.416353 1.394850 0.000000 6.541093 7.719846 1.396954 2.422995 2.803221 2.427235 1.395972 0.000000 7.023212 8.483799 1.093040 2.150260 3.407289 3.886926 3.404021 2.163757 0.000000 5.176361 6.560942 2.160629 1.093609 2.166773 3.416522 3.880866 3.413759 2.476944 0.000000 4.370019 4.770704 3.884548 3.413348 2.160723 1.090635 2.164065 3.416724 4.977541 4.316156 0.000000 6.444781 7.189213 3.403183 3.880368 3.402881 2.150493 1.093130 2.161214 4.311927 4.973935 2.481817 0.000000 7.546671 8.752414 2.164861 3.413133 3.895581 3.416954 2.164623 1.092362 2.498468 4.315733 4.319081 2.495847 0.000000 3.328581 4.102367 3.691382 2.412879 1.409219 2.456300 3.718937 4.209674 4.560578 2.631748 2.700132 4.601928 5.301784 0.000000 1.681381 3.558903 5.499098 4.264851 3.731381 4.663443 5.805581 6.173101 6.141282 4.038429 4.756782 6.628954 7.195967 2.843215 0.000000 2.371391 2.835190 4.743086 3.595238 2.349711 2.789335 4.167028 4.982056 5.696647 3.926943 2.500576 4.825428 6.049238 1.403165 2.634425 0.000000 3.153004 4.269346 3.929790 2.552215 2.035626 3.281521 4.433043 4.701727 4.632098 2.365992 3.627217 5.385583 5.776002 1.023133 2.178982 1.957649 0.000000 2.863835 2.495445 5.423120 4.266267 3.005309 3.347525 4.739436 5.626792 6.381887 4.558188 2.884351 5.321073 6.688167 1.928094 3.243302 0.972397 2.516335 0.000000 2.278891 3.439210 8.217008 7.132710 6.366265 6.845721 7.962664 8.597793 8.928829 7.080374 6.555614 8.508896 9.548600 5.535559 3.128823 4.628792 5.167364 4.976287 0.000000 1.667443 3.455869 5.652879 4.824418 3.921332 4.020525 4.978644 5.727227 6.505295 5.183880 3.768574 5.432857 6.620735 3.651173 2.702873 2.771465 3.707610 3.515673 3.141590 0.000000 C6H7Cl2MoNO3 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 0 300.91509999999994 AuxInfo=1/1/N:8,3,7,4,6,5,14,16;2;19;1;15;20/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;/rA:20MoClC3C3C3C3C3C3HHHHHNO1OHHClO1/rB:s1;;s3;s4;s5;s6;s3s7;s3;s4;s6;s7;s8;s5;s1;s14;s14;s16;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;; 1.1384391 0.2266063 0.2135864 2 -1501.13416740 -0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Mo Cl C C C C C C H H H H H N O O H H Cl O 95 35 13 13 13 13 13 13 1 1 1 1 1 14 17 17 1 1 35 17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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-0.26929 -0.23655 -0.14194 -0.11499 -0.08011 -0.03998 -0.02080 -0.01699 -0.01186 0.01646 0.05141 0.06464 0.06934 0.08347 0.09244 0.10662 0.11592 0.12828 0.14390 0.14693 0.16555 0.17093 0.18405 0.24206 0.27814 0.28356 0.28398 0.30453 0.30820 0.32129 0.32242 0.33170 0.35480 0.35961 0.36387 0.36841 0.40939 0.41408 0.42467 0.44157 0.45165 0.48459 0.49073 0.49904 0.53097 0.53700 0.55369 0.56956 0.59064 0.59392 0.61787 0.63112 0.64046 0.65531 0.66344 0.66671 0.68037 0.68929 0.69689 0.70228 0.71664 0.72949 0.73413 0.74048 0.74255 0.75624 0.75907 0.76448 0.76997 0.78044 0.78643 0.78887 0.79653 0.81191 0.83034 0.83185 0.85687 0.89210 0.91339 0.92227 0.92961 0.93899 0.96512 0.98552 1.00949 1.03339 1.04197 1.06915 1.09227 1.10360 1.11733 1.14109 1.17440 1.19101 1.19559 1.22177 1.22874 1.23872 1.24813 1.25708 1.26450 1.27352 1.28215 1.29134 1.29649 1.31750 1.32635 1.35321 1.38217 1.43452 1.48392 1.50753 1.52114 1.54858 1.55942 1.62160 1.64843 1.65651 1.66619 1.67388 1.69841 1.72348 1.73126 1.73870 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16 O 17 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 17 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 18 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 19 Cl 35 -2.4130 1.4726 -1.5310 3.2148 -105.2107 -103.9778 -103.3606 3.0883 -1.5771 2.4967 -1.0277 0.2053 0.8224 3.0883 -1.5771 2.4967 36.4397 1.8916 -3.8418 20.7531 -27.4808 15.0792 20.4985 1.1136 -2.1225 -13.9016 -4922.7315 -739.0412 -482.3846 114.1309 -87.7469 -22.7635 -9.7097 1.0351 12.5538 -980.4624 -890.5226 -204.2227 48.3684 10.8385 -1.8168 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-C201-37 UVIQOSKI 2023-05-06T00:00:00.000 0 cis-hx-s NBOanalysis 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-1501.1341674 S2=0. S2-1=0. S2A=0. RMSD=9.759e-09 Dipole=-0.9069354,-0.8359688,-0.2799167 Quadrupole=-0.4909158,-1.1352307,1.6261465,-2.0130711,-1.5509521,-1.4275166 PG=C01 [X(C6H7Cl2Mo1N1O3)] 0 1.6193362123 0.1845446201 0.31841786 0 2.5178194562 -0.9792756986 -1.5072813036 0 -4.5336272531 -0.1494427858 1.0586089736 0 -3.3057585638 -0.8061979488 1.100260919 0 -2.4309352799 -0.7245431908 0.0062462198 0 -2.790486354 0.0302331183 -1.117434651 0 -4.0168375413 0.6944862866 -1.1383198095 0 -4.8972495083 0.6062979961 -0.0585815601 0 -5.2076498546 -0.2222571536 1.9160055611 0 -3.0232634388 -1.3881697728 1.9820126054 0 -2.1064135759 0.1012790309 -1.9638874081 0 -4.2855429365 1.2879036345 -2.0161503982 0 -5.8574910204 1.1264230478 -0.0842716093 0 -1.2461426293 -1.4866358613 0.0433931521 0 0.9176508145 -0.5727795381 1.6454970747 0 -0.2030424566 -0.9294610781 -0.711836 0 -0.8851861848 -1.6081475047 0.9929968131 0 0.114115448 -1.6219291221 -1.316364114 0 3.6112602868 0.9342999688 1.1329417275 0 0.7475708996 1.5719609714 0.0094391175 Gaussian 16 6-May-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 54 C1[X(C6H7Cl2MoNO3)] 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 0 300.91509999999994 AuxInfo=1/1/N:8,3,7,4,6,5,14,16;2;19;1;15;20/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;/rA:20MoClC3C3C3C3C3C3HHHHHNO1OHHClO1/rB:s1;;s3;s4;s5;s6;s3s7;s3;s4;s6;s7;s8;s5;s1;s14;s14;s16;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cis-hx-s.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-hx-s wfx Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cis-hx-s.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 259 A 242 A 242 438 259 61 61 1074.1277935169 20 20 20 1.00e+00 60 F 0.000000 2.344126 0.000000 6.206319 7.549524 0.000000 5.084231 6.383047 1.393099 0.000000 4.162762 5.181296 2.420645 1.403158 0.000000 4.640261 5.417490 2.793920 2.425551 1.400580 0.000000 5.843679 6.755690 2.409519 2.787280 2.416353 1.394850 0.000000 6.541093 7.719846 1.396954 2.422995 2.803221 2.427235 1.395972 0.000000 7.023212 8.483799 1.093040 2.150260 3.407289 3.886926 3.404021 2.163757 0.000000 5.176361 6.560942 2.160629 1.093609 2.166773 3.416522 3.880866 3.413759 2.476944 0.000000 4.370019 4.770704 3.884548 3.413348 2.160723 1.090635 2.164065 3.416724 4.977541 4.316156 0.000000 6.444781 7.189213 3.403183 3.880368 3.402881 2.150493 1.093130 2.161214 4.311927 4.973935 2.481817 0.000000 7.546671 8.752414 2.164861 3.413133 3.895581 3.416954 2.164623 1.092362 2.498468 4.315733 4.319081 2.495847 0.000000 3.328581 4.102367 3.691382 2.412879 1.409219 2.456300 3.718937 4.209674 4.560578 2.631748 2.700132 4.601928 5.301784 0.000000 1.681381 3.558903 5.499098 4.264851 3.731381 4.663443 5.805581 6.173101 6.141282 4.038429 4.756782 6.628954 7.195967 2.843215 0.000000 2.371391 2.835190 4.743086 3.595238 2.349711 2.789335 4.167028 4.982056 5.696647 3.926943 2.500576 4.825428 6.049238 1.403165 2.634425 0.000000 3.153004 4.269346 3.929790 2.552215 2.035626 3.281521 4.433043 4.701727 4.632098 2.365992 3.627217 5.385583 5.776002 1.023133 2.178982 1.957649 0.000000 2.863835 2.495445 5.423120 4.266267 3.005309 3.347525 4.739436 5.626792 6.381887 4.558188 2.884351 5.321073 6.688167 1.928094 3.243302 0.972397 2.516335 0.000000 2.278891 3.439210 8.217008 7.132710 6.366265 6.845721 7.962664 8.597793 8.928829 7.080374 6.555614 8.508896 9.548600 5.535559 3.128823 4.628792 5.167364 4.976287 0.000000 1.667443 3.455869 5.652879 4.824418 3.921332 4.020525 4.978644 5.727227 6.505295 5.183880 3.768574 5.432857 6.620735 3.651173 2.702873 2.771465 3.707610 3.515673 3.141590 0.000000 C6H7Cl2MoNO3 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 0 300.91509999999994 AuxInfo=1/1/N:8,3,7,4,6,5,14,16;2;19;1;15;20/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;;;/rA:20MoClC3C3C3C3C3C3HHHHHNO1OHHClO1/rB:s1;;s3;s4;s5;s6;s3s7;s3;s4;s6;s7;s8;s5;s1;s14;s14;s16;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;; 1.1384391 0.2266063 0.2135864 1 -1501.13416740 -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 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3.0882 -1.5771 2.4967 -1.0276 0.2052 0.8223 3.0882 -1.5771 2.4967 36.4395 1.8916 -3.8418 20.7532 -27.4807 15.0794 20.4984 1.1136 -2.1225 -13.9016 -4922.7291 -739.0412 -482.3847 114.1306 -87.7476 -22.7635 -9.7098 1.0350 12.5538 -980.4624 -890.5225 -204.2228 48.3684 10.8385 -1.8167 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-C201-37 UVIQOSKI 2023-05-06T00:00:00.000 0 cis-hx-s wfx 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-1501.1341674 S2=0. S2-1=0. S2A=0. RMSD=9.458e-09 Dipole=-0.9069284,-0.8359677,-0.279926 Quadrupole=-0.4908375,-1.1352728,1.6261103,-2.0130935,-1.5509296,-1.4275067 PG=C01 [X(C6H7Cl2Mo1N1O3)] 0 1.6193362123 0.1845446201 0.31841786 0 2.5178194562 -0.9792756986 -1.5072813036 0 -4.5336272531 -0.1494427858 1.0586089736 0 -3.3057585638 -0.8061979488 1.100260919 0 -2.4309352799 -0.7245431908 0.0062462198 0 -2.790486354 0.0302331183 -1.117434651 0 -4.0168375413 0.6944862866 -1.1383198095 0 -4.8972495083 0.6062979961 -0.0585815601 0 -5.2076498546 -0.2222571536 1.9160055611 0 -3.0232634388 -1.3881697728 1.9820126054 0 -2.1064135759 0.1012790309 -1.9638874081 0 -4.2855429365 1.2879036345 -2.0161503982 0 -5.8574910204 1.1264230478 -0.0842716093 0 -1.2461426293 -1.4866358613 0.0433931521 0 0.9176508145 -0.5727795381 1.6454970747 0 -0.2030424566 -0.9294610781 -0.711836 0 -0.8851861848 -1.6081475047 0.9929968131 0 0.114115448 -1.6219291221 -1.316364114 0 3.6112602868 0.9342999688 1.1329417275 0 0.7475708996 1.5719609714 0.0094391175