Gaussian 16 GINC-C204-26 UVIQOSKI cis-6-t-new optimization ES64L-G16RevC.01 16-Jun-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 21 21 64 66 256 (5D, 7F) def2SVP 57 57 C1[X(C6H7Cl2MoNO4)] C1[X(C6H7Cl2MoNO4)] UB3PW91 def2SVP FOpt #UB3PW91/Def2SVP Opt=CalcFC SCF=tight gfinput Integral(UltraFineGrid) #SCRF=(solvent=o-xylene) POP=None 316.9144999999999 0 3 AuxInfo=1/1/N:13,8,12,9,11,10,19,20,21;4;7;3;6;5/E:(2,3)(4,5)(8,9);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9.1;;;;;/rA:21HHMoClO1OClC3C3C3C3C3C3HHHHHNOO1/rB:;;s3;s3;s1s2;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s3s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;; g16.exe /opt/cesga/2020/software/Core/g16/c1/l1.exe "/mnt/lustre/scratch/nvme/SLURM/249883/uviqoski.qKwMjCHRHw/Gau-2560983.inp" -scrdir="/mnt/lustre/scratch/nvme/SLURM/249883/uviqoski.qKwMjCHRHw/" Mem=211Gb NProcShared=64 Chk=cis-6-t-new.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-6-t-new optimization Add virtual bond connecting atoms Mo3 and O6 Dist= 4.52D+00. Add virtual bond connecting atoms Cl4 and H1 Dist= 4.55D+00. Add virtual bond connecting atoms O5 and H2 Dist= 4.42D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 3 3 3 8 8 8 9 9 10 10 11 11 12 12 13 19 19 4 6 5 6 4 5 6 7 20 9 13 14 10 15 11 19 12 16 13 17 18 20 21 2.4102 0.9761 2.3379 0.9714 2.3911 1.7071 2.3936 2.3665 2.2036 1.3935 1.3978 1.0924 1.394 1.0901 1.3941 1.4719 1.3934 1.0901 1.3978 1.0924 1.0928 1.2163 1.2163 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 4 5 4 4 4 4 5 5 6 7 1 2 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 1 2 3 3 3 3 3 3 3 3 4 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 19 19 19 20 6 6 5 6 7 20 6 7 20 20 3 3 2 3 3 13 14 14 10 15 15 11 19 19 12 16 16 13 17 17 12 18 18 20 21 21 19 120.1928 99.0493 105.2461 78.3143 95.6153 78.3266 79.283 108.7902 101.2909 70.8923 67.0956 82.801 104.0958 94.3957 98.7425 120.1559 119.6567 120.1874 118.5117 122.0067 119.4816 122.2992 118.869 118.8318 118.5072 119.486 122.0067 120.1604 119.653 120.1866 120.3655 119.8181 119.8165 117.7392 117.6904 124.5704 151.2923 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 5 6 5 6 3 3 3 3 20 7 20 7 4 4 4 4 -1 -1 -2 -2 183.5726 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.9295 180.3731 186.5726 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 6 4 4 6 5 5 5 6 7 20 4 6 7 4 4 5 5 20 20 4 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 21 1 1 1 2 2 2 3 3 3 3 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 4 6 6 5 6 6 4 4 4 4 5 5 5 6 6 6 6 6 6 20 20 20 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 20 20 3 2 3 3 1 3 1 1 1 1 2 2 2 1 2 1 2 1 2 19 19 19 10 15 10 15 12 18 12 18 11 19 11 19 12 16 12 16 20 21 20 21 13 17 13 17 8 18 8 18 3 3 0.4162 99.7805 -0.3841 3.5927 -99.3805 -2.5711 -75.4833 -0.1498 173.2776 104.1437 73.154 -1.4646 174.6828 0.3418 -104.6663 108.5482 3.5402 -75.063 179.9289 -143.436 -68.0409 116.3506 0.0104 -179.9894 -179.9904 0.0097 -0.0094 179.9918 179.9915 -0.0074 0.0057 179.9968 -179.9945 -0.0034 -0.0225 179.9842 179.9864 -0.0069 -179.9693 0.0988 0.0221 -179.9098 0.0232 -179.9821 -179.9836 0.011 -0.0078 179.991 179.9975 -0.0036 -70.6315 109.2954 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 274 A 256 A 463 274 1231.7224260764 21 1.00e+00 60 F Berny optimization. local minimum Step number 45 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00394 0.00656 0.00832 0.01247 0.01404 0.01698 0.01736 0.01886 0.02166 0.02352 0.02552 0.02605 0.02840 0.02945 0.03035 0.04066 0.04383 0.05598 0.06195 0.07642 0.08170 0.08366 0.10598 0.11012 0.11194 0.11210 0.12109 0.12174 0.12477 0.13473 0.14506 0.17311 0.18034 0.19097 0.21501 0.23946 0.26719 0.30546 0.34678 0.35108 0.36291 0.36364 0.36506 0.37344 0.39675 0.41303 0.42556 0.44055 0.47883 0.48373 0.49213 0.51370 0.53471 0.67635 0.82781 1.65424 -8.57947352e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 5.51790 1.82916 6.21730 1.99493 4.41506 3.11013 3.91538 4.38449 3.80862 2.62652 2.64465 2.06480 2.65898 2.05925 2.65825 2.63967 2.62827 2.05891 2.64372 2.06467 2.06432 2.50731 2.40357 1.44104 1.13525 1.83223 1.46526 1.61162 2.58882 1.86944 1.83541 1.42118 1.48747 1.07210 0.89244 2.05058 2.16005 1.87974 2.10503 2.08222 2.09594 2.07596 2.12411 2.08312 2.11335 2.07022 2.09961 2.07335 2.08985 2.11999 2.10726 2.08051 2.09541 2.09142 2.09584 2.09593 2.04176 2.13190 2.10906 2.27904 4.42105 3.07688 3.33479 3.70900 -0.38428 2.89719 0.46291 -0.88774 -2.01095 0.52772 -1.67690 0.17554 2.74973 1.27149 1.92335 0.38429 -2.67251 -0.59017 -3.08191 1.22231 -1.26943 3.04325 0.55151 -1.58175 -0.47464 -3.09515 -0.00143 3.14120 3.14061 0.00006 0.00241 -3.13999 -3.13964 0.00115 -0.00189 3.13782 3.13869 -0.00479 0.00418 -3.13799 -3.13550 0.00551 3.13965 0.03053 -0.00381 -3.11292 -0.00319 3.13939 3.13900 -0.00161 -0.00004 -3.14083 3.14056 -0.00023 3.11974 -0.05388 0.00001 -0.00006 -0.00000 -0.00004 0.00000 0.00003 -0.00001 -0.00000 0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00003 0.00009 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -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 -0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00002 -0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 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 -0.00035 0.00003 -0.00018 -0.00005 0.00004 0.00001 0.00002 0.00001 -0.00003 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00007 0.00016 -0.00012 -0.00008 0.00002 0.00012 0.00006 0.00004 0.00003 0.00005 -0.00001 0.00002 -0.00022 -0.00026 -0.00006 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00002 0.00003 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00005 -0.00003 -0.00003 -0.00007 0.00001 -0.00006 0.00016 0.00007 -0.00038 -0.00052 0.00038 0.00015 0.00075 -0.00008 0.00013 0.00017 0.00010 -0.00003 -0.00013 -0.00003 -0.00013 -0.00048 0.00039 -0.00063 0.00024 -0.00064 0.00023 0.00032 0.00009 0.00021 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00008 -0.00001 0.00006 -0.00001 0.00004 -0.00008 -0.00003 0.00014 0.00025 0.00021 0.00032 0.00001 0.00003 -0.00005 -0.00003 -0.00000 0.00001 -0.00002 -0.00001 -0.00033 -0.00045 0.00012 -0.00007 0.00010 -0.00008 0.00001 0.00001 0.00018 -0.00005 0.00008 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00006 0.00009 -0.00007 -0.00005 0.00000 -0.00005 0.00003 -0.00010 -0.00008 -0.00009 -0.00009 0.00016 0.00004 0.00004 -0.00009 0.00012 0.00006 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00005 -0.00004 0.00009 0.00008 -0.00009 -0.00002 0.00028 -0.00018 0.00005 0.00012 -0.00004 -0.00005 -0.00013 0.00003 0.00006 -0.00004 0.00014 -0.00022 -0.00011 -0.00004 -0.00010 0.00004 -0.00005 0.00003 -0.00006 0.00008 -0.00001 0.00038 0.00021 0.00005 0.00003 -0.00005 0.00006 -0.00002 0.00002 0.00003 -0.00001 -0.00000 -0.00007 -0.00028 0.00001 -0.00020 0.00004 0.00003 0.00026 0.00025 0.00021 0.00033 -0.00000 0.00012 0.00001 -0.00001 0.00003 0.00000 -0.00005 -0.00005 -0.00002 -0.00003 -0.00015 -0.00027 -0.00023 -0.00005 -0.00008 -0.00012 0.00005 0.00002 0.00020 -0.00004 0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00007 0.00007 -0.00000 0.00010 -0.00012 -0.00013 0.00005 0.00003 -0.00003 -0.00005 -0.00006 0.00022 0.00003 0.00006 -0.00032 -0.00014 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00007 0.00005 0.00001 -0.00009 -0.00008 0.00043 -0.00011 -0.00033 -0.00039 0.00035 0.00010 0.00061 -0.00005 0.00019 0.00013 0.00024 -0.00025 -0.00024 -0.00006 -0.00024 -0.00044 0.00034 -0.00060 0.00019 -0.00056 0.00022 0.00071 0.00031 0.00027 0.00003 -0.00003 0.00006 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00006 -0.00020 0.00001 -0.00014 0.00003 0.00007 0.00018 0.00022 0.00034 0.00058 0.00020 0.00044 0.00002 0.00002 -0.00002 -0.00002 -0.00005 -0.00005 -0.00004 -0.00004 -0.00049 -0.00072 5.51766 1.82911 6.21722 1.99481 4.41511 3.11015 3.91558 4.38445 3.80867 2.62653 2.64464 2.06480 2.65896 2.05926 2.65822 2.63970 2.62828 2.05890 2.64372 2.06467 2.06432 2.50738 2.40364 1.44104 1.13535 1.83211 1.46513 1.61167 2.58885 1.86941 1.83535 1.42112 1.48769 1.07213 0.89250 2.05026 2.15991 1.87974 2.10502 2.08223 2.09594 2.07596 2.12412 2.08310 2.11335 2.07022 2.09961 2.07335 2.08983 2.12000 2.10726 2.08053 2.09540 2.09142 2.09584 2.09593 2.04176 2.13183 2.10912 2.27904 4.42096 3.07681 3.33523 3.70889 -0.38460 2.89680 0.46326 -0.88764 -2.01034 0.52767 -1.67671 0.17567 2.74997 1.27125 1.92311 0.38423 -2.67274 -0.59061 -3.08156 1.22171 -1.26924 3.04268 0.55173 -1.58105 -0.47434 -3.09488 -0.00140 3.14117 3.14067 0.00005 0.00243 -3.13997 -3.13965 0.00114 -0.00195 3.13762 3.13869 -0.00492 0.00422 -3.13792 -3.13532 0.00573 3.13999 0.03111 -0.00360 -3.11248 -0.00317 3.13940 3.13897 -0.00164 -0.00009 -3.14088 3.14051 -0.00028 3.11925 -0.05460 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000014 0.001461 0.000422 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.278816e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 3 3 3 8 8 8 9 9 10 10 11 11 12 12 13 19 19 4 6 5 6 4 5 6 7 20 9 13 14 10 15 11 19 12 16 13 17 18 20 21 2.9199 0.9679 3.2901 1.0557 2.3363 1.6458 2.0719 2.3202 2.0154 1.3899 1.3995 1.0926 1.4071 1.0897 1.4067 1.3969 1.3908 1.0895 1.399 1.0926 1.0924 1.3268 1.2719 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 4 5 4 4 4 4 5 5 6 7 1 2 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 1 2 3 3 3 3 3 3 3 3 4 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 19 19 19 20 6 6 5 6 7 20 6 7 20 20 3 3 2 3 3 13 14 14 10 15 15 11 19 19 12 16 16 13 17 17 12 18 18 20 21 21 19 82.5653 65.0451 104.9789 83.9533 92.3391 148.3286 107.1108 105.1612 81.4275 85.226 61.4268 51.1332 117.4896 123.7617 107.7013 120.6092 119.3025 120.0882 118.9437 121.7023 119.354 121.0861 118.6148 120.299 118.794 119.7394 121.4666 120.7374 119.2047 120.0579 119.8293 120.0829 120.0878 116.9841 122.1491 120.8403 130.5792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 5 6 5 3 3 3 20 7 20 4 4 4 -1 -1 -2 253.3075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.2923 191.0695 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 6 4 4 6 5 5 5 6 7 20 4 6 7 4 4 5 5 20 20 4 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 1 1 1 2 2 2 3 3 3 3 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 4 6 6 5 6 6 4 4 4 4 5 5 5 6 6 6 6 6 6 20 20 20 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 20 3 2 3 3 1 3 1 1 1 1 2 2 2 1 2 1 2 1 2 19 19 19 10 15 10 15 12 18 12 18 11 19 11 19 12 16 12 16 20 21 20 21 13 17 13 17 8 18 8 18 3 -22.0174 165.997 26.5228 -50.8639 -115.219 30.2359 -96.0793 10.0575 157.5478 72.8513 110.1998 22.0181 -153.1233 -33.8143 -176.5802 70.033 -72.7328 174.3651 31.5993 -90.6278 -27.195 -177.3389 -0.0819 179.9777 179.9437 0.0033 0.1378 -179.9081 -179.888 0.0661 -0.1084 179.7838 179.8334 -0.2743 0.2397 -179.7937 -179.6508 0.3159 179.8886 1.7495 -0.2182 -178.3574 -0.1827 179.8736 179.8512 -0.0924 -0.0024 -179.9565 179.9407 -0.0134 178.748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.9144999999999 AuxInfo=1/1/N:13,8,12,9,11,10,19,20,21;4;7;3;6;5/E:(2,3)(4,5)(8,9);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9.1;;;;;/rA:21HHMoClO1OClC3C3C3C3C3C3HHHHHNOO1/rB:;;s3;s3;s1s2;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s3s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.535681 0.000000 2.653372 2.716595 0.000000 2.410187 3.431328 2.391058 0.000000 3.070184 2.337930 1.707125 3.283016 0.000000 0.976121 0.971412 2.393621 3.021283 2.669078 0.000000 4.868158 5.048180 2.366463 3.524858 3.334205 4.745768 0.000000 7.900310 8.284776 6.352464 7.594154 7.771627 7.544523 5.775008 0.000000 6.713842 7.258448 5.411829 6.417957 6.952620 6.449913 5.118885 1.393457 0.000000 5.634199 6.127800 4.074702 5.202410 5.624036 5.371149 3.763901 2.395742 1.394044 0.000000 5.950372 6.171414 3.856306 5.395633 5.182220 5.580591 3.050934 2.804486 2.442068 1.394078 0.000000 7.267028 7.357656 5.102322 6.758363 6.249696 6.821287 4.070730 2.425485 2.804393 2.395690 1.393427 0.000000 8.140493 8.328147 6.223201 7.739838 7.467941 7.705419 5.342794 1.397774 2.419175 2.761115 2.419227 1.397801 0.000000 8.787885 9.209934 7.385963 8.548812 8.816663 8.440798 6.853922 1.092389 2.154392 3.388854 3.896869 3.415511 2.163941 0.000000 6.771835 7.476829 5.868878 6.575429 7.467389 6.596391 5.822881 2.177226 1.090118 2.151166 3.418128 3.894091 3.420071 2.511879 0.000000 5.370614 5.496630 3.012129 4.688541 4.237324 5.010848 2.042888 3.894176 3.418145 2.151236 1.090109 2.177190 3.420104 4.986551 4.297713 0.000000 7.754236 7.681546 5.390813 7.192279 6.304475 7.263005 4.136012 3.415503 3.896779 3.388800 2.154327 1.092391 2.163958 4.317640 4.986468 2.511784 0.000000 9.172919 9.282134 7.189997 8.781450 8.338790 8.698589 6.200605 2.160331 3.407510 3.853906 3.407531 2.160339 1.092791 2.490450 4.325097 4.325083 2.490439 0.000000 4.423669 5.178908 3.322124 3.973270 4.998736 4.336544 3.567854 3.740261 2.468055 1.471923 2.467610 3.739912 4.233038 4.619838 2.662996 2.662332 4.619351 5.325829 0.000000 3.597501 4.310236 2.203600 2.905314 3.908836 3.556781 2.653669 4.699429 3.553510 2.304852 2.714169 4.105991 4.918202 5.665079 3.870139 2.391696 4.774031 5.989242 1.216252 0.000000 4.632338 5.606877 4.190831 4.369419 5.849292 4.675507 4.684238 4.105842 2.714001 2.304308 3.552878 4.698820 4.917817 4.774045 2.391769 3.869474 5.664416 5.988896 1.216303 2.153476 0.000000 C6H7Cl2MoNO4(3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.9144999999999 AuxInfo=1/1/N:13,8,12,9,11,10,19,20,21;4;7;3;6;5/E:(2,3)(4,5)(8,9);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9.1;;;;;/rA:21HHMoClO1OClC3C3C3C3C3C3HHHHHNOO1/rB:;;s3;s3;s1s2;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s3s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;; 0.7848440 0.2482921 0.2226180 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.9144999999999 AuxInfo=1/1/N:13,8,12,9,11,10,19,20,21;4;7;3;6;5/E:(2,3)(4,5)(8,9);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9.1;;;;;/rA:21HHMoClO1O3ClC3C3C3C3C3C3HHHHHNOO1/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s3s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.730520 0.000000 2.731102 2.595657 0.000000 2.919946 3.960169 2.336349 0.000000 3.439576 3.290054 1.645809 3.186674 0.000000 0.967950 1.055671 2.071930 2.954923 3.001361 0.000000 4.899822 4.674009 2.320172 3.359196 3.176360 4.215861 0.000000 7.100213 5.417093 6.683076 8.717991 7.253948 6.300771 7.347937 0.000000 5.743811 4.044958 5.460018 7.473888 6.018991 4.957929 6.414175 1.389895 0.000000 5.089372 3.447089 4.290264 6.376696 4.963339 4.189870 5.028610 2.409264 1.407070 0.000000 6.024639 4.523431 4.688161 6.762431 5.434996 5.072511 4.740715 2.806039 2.450006 1.406683 0.000000 7.326351 5.778723 6.076428 8.123442 6.783754 6.389958 5.961707 2.421468 2.803133 2.407870 1.390822 0.000000 7.800088 6.158431 6.951625 9.011212 7.591445 6.921466 7.163534 1.399487 2.423062 2.783566 2.424981 1.398994 0.000000 7.758945 6.089903 7.600965 9.595860 8.116789 7.030311 8.398524 1.092646 2.147607 3.399964 3.898682 3.412884 2.164639 0.000000 5.377182 3.712634 5.566738 7.467251 6.028371 4.717395 6.872501 2.170511 1.089709 2.161150 3.428935 3.892591 3.420533 2.497440 0.000000 5.901011 4.590279 4.153675 6.164818 4.962553 4.934716 3.793634 3.895416 3.431521 2.164798 1.089526 2.168749 3.420211 4.988054 4.318035 0.000000 8.125163 6.656281 6.631557 8.615732 7.356674 7.172448 6.135518 3.412697 3.895710 3.398265 2.147328 1.092578 2.163816 4.316941 4.985159 2.492779 0.000000 8.876140 7.237464 8.018660 10.066842 8.649508 8.003164 8.109337 2.164372 3.410815 3.875958 3.412420 2.163980 1.092392 2.494832 4.323764 4.322196 2.493885 0.000000 3.763837 2.147292 3.049822 5.121950 3.740695 2.853685 4.269412 3.677121 2.411149 1.396852 2.431588 3.689966 4.180301 4.555776 2.624832 2.664603 4.574383 5.272682 0.000000 3.625565 2.438741 2.015436 4.187542 2.934893 2.666451 2.943948 4.731622 3.603926 2.322396 2.708768 4.098916 4.936571 5.702616 3.943733 2.374369 4.749816 6.004143 1.326812 0.000000 3.134357 1.411075 3.319741 5.150085 3.792651 2.415009 5.067556 4.140936 2.752323 2.336618 3.605083 4.743804 4.965831 4.799981 2.424874 3.934387 5.708814 6.035683 1.271913 2.260192 0.000000 C6H7Cl2MoNO4(3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.9144999999999 AuxInfo=1/1/N:13,8,12,9,11,10,19,20,21;4;7;3;6;5/E:(2,3)(4,5)(8,9);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9.1;;;;;/rA:21HHMoClO1O3ClC3C3C3C3C3C3HHHHHNOO1/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s3s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;; 0.9934948 0.2141462 0.1887467 2.0202 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 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=1152723381. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 60 vectors produced by pass 0 Test12= 3.76D-14 1.52D-09 XBig12= 4.27D-01 1.78D-01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.76D-14 1.52D-09 XBig12= 8.22D-02 6.34D-02. 60 vectors produced by pass 2 Test12= 3.76D-14 1.52D-09 XBig12= 1.94D-03 7.23D-03. 60 vectors produced by pass 3 Test12= 3.76D-14 1.52D-09 XBig12= 5.65D-05 1.07D-03. 60 vectors produced by pass 4 Test12= 3.76D-14 1.52D-09 XBig12= 7.35D-07 1.01D-04. 60 vectors produced by pass 5 Test12= 3.76D-14 1.52D-09 XBig12= 5.54D-09 1.03D-05. 53 vectors produced by pass 6 Test12= 3.76D-14 1.52D-09 XBig12= 3.98D-11 8.51D-07. 32 vectors produced by pass 7 Test12= 3.76D-14 1.52D-09 XBig12= 2.20D-13 4.29D-08. 2 vectors produced by pass 8 Test12= 3.76D-14 1.52D-09 XBig12= 1.13D-15 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 447 with 66 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 1 1 42 17 8 8 17 6 6 6 6 6 6 1 1 1 1 1 7 8 8 0.001518647 -0.000495505 -0.000826660 0.000586976 -0.001677820 -0.000308325 -0.000765383 0.049307201 -0.030152836 0.001498654 -0.000369982 -0.001683608 0.000549361 -0.022095708 0.023554459 -0.000799623 -0.000727702 0.007605854 -0.012401065 0.029114856 -0.008216267 0.002976019 -0.000358924 -0.001256749 0.001941755 -0.003345214 0.001734492 0.002709460 0.004192350 -0.001344247 -0.002132664 -0.008292464 -0.001473944 0.000685512 -0.001631308 0.000819652 -0.001127038 0.001722619 -0.000020220 0.000202503 0.000154641 -0.000210184 -0.000129237 -0.000713461 0.000753867 -0.003204890 -0.004438997 0.004422811 0.000220587 0.000200503 -0.000300320 0.000078912 -0.000150104 0.000037247 0.003764101 -0.043404314 0.021163005 0.011750279 -0.010169376 -0.011266992 -0.007922868 0.013178709 -0.003031034 0.049307201 0.011733675 2.0187 2.0217 2.0196 2.0229 2.0273 2.0313 2.0246 2.0240 2.0207 2.0242 2.0223 2.0208 2.0222 2.0217 2.0223 2.0219 2.0219 2.0222 2.0221 2.0231 2.0224 2.0228 2.0229 2.0233 2.0227 2.0230 2.0230 2.0226 2.0230 2.0225 2.0227 2.0229 2.0229 2.0229 2.0228 2.0227 2.0227 2.0227 2.0228 2.0228 2.0228 2.0228 2.0228 9 -1576.23668551 2.0228 PT57265.600S 2022-06-16T12:58:23.000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -1576.2366855 2.022785 0. 2.000302 9.986E-9 2.561E-5 C01 [X(C6H7Cl2Mo1N1O4)] -2.0632655 1.3987202 -0.6824683 -0.000028729 -0.000011087 0.000066099 0.000034721 0.000046672 -0.000007409 -0.000015694 0.000029903 0.000041802 0.000015601 -0.000000467 -0.000001602 0.000016158 -0.000025570 -0.000044169 0.000039105 -0.000004211 -0.000003590 -0.000019455 -0.000009053 -0.000039387 0.000000044 0.000005054 0.000014933 -0.000000336 0.000016955 0.000006823 -0.000017806 -0.000022743 0.000000946 -0.000005809 -0.000005204 -0.000024728 -0.000021039 -0.000005142 -0.000008946 -0.000010882 -0.000000686 -0.000006963 0.000007866 0.000009466 0.000014918 0.000020123 0.000010924 0.000015306 -0.000020128 -0.000013921 -0.000021613 -0.000032153 -0.000010851 -0.000022022 -0.000018365 -0.000000507 -0.000006892 -0.000004114 0.000047108 0.000057452 -0.000019269 -0.000011595 0.000006581 0.000080161 -0.000045045 -0.000037539 316.9144999999999 AuxInfo=1/1/N:13,8,12,9,11,10,19,20,21;4;7;3;6;5/E:(2,3)(4,5)(8,9);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9.1;;;;;/rA:21HHMoClO1O3ClC3C3C3C3C3C3HHHHHNOO1/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s3s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-C204-26 UVIQOSKI cis-6-t-new frequency and population ES64L-G16RevC.01 16-Jun-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 57 C1[X(C6H7Cl2MoNO4)] UB3PW91 def2SVP Freq #UB3PW91/Def2SVP Freq=NoRaman SCF=tight gfinput Integral(UltraFineGrid) #SCRF=(solvent=o-xylene) geom=check guess=read POP=None 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.9144999999999 AuxInfo=1/1/N:13,8,12,9,11,10,19,20,21;4;7;3;6;5/E:(2,3)(4,5)(8,9);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9.1;;;;;/rA:21HHMoClO1O3ClC3C3C3C3C3C3HHHHHNOO1/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s3s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cis-6-t-new.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-6-t-new frequency and population Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cis-6-t-new.chk" Charge = 0 Multiplicity = 3 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 3 3 3 8 8 8 9 9 10 10 11 11 12 12 13 19 19 4 6 5 6 4 5 6 7 20 9 13 14 10 15 11 19 12 16 13 17 18 20 21 2.9199 0.9679 3.2901 1.0557 2.3363 1.6458 2.0719 2.3202 2.0154 1.3899 1.3995 1.0926 1.4071 1.0897 1.4067 1.3969 1.3908 1.0895 1.399 1.0926 1.0924 1.3268 1.2719 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 4 5 4 4 4 4 5 5 6 7 1 2 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 1 2 3 3 3 3 3 3 3 3 4 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 19 19 19 20 6 6 5 6 7 20 6 7 20 20 3 3 2 3 3 13 14 14 10 15 15 11 19 19 12 16 16 13 17 17 12 18 18 20 21 21 19 82.5653 65.0451 104.9789 83.9533 92.3391 148.3286 107.1108 105.1612 81.4275 85.226 61.4268 51.1332 117.4896 123.7617 107.7013 120.6092 119.3025 120.0882 118.9437 121.7023 119.354 121.0861 118.6148 120.299 118.794 119.7394 121.4666 120.7374 119.2047 120.0579 119.8293 120.0829 120.0878 116.9841 122.1491 120.8403 130.5792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 5 6 5 6 3 3 3 3 20 7 20 7 4 4 4 4 -1 -1 -2 -2 253.3075 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.2923 191.0695 212.5098 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 6 4 4 6 5 5 5 6 7 20 4 6 7 4 4 5 5 20 20 4 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 21 1 1 1 2 2 2 3 3 3 3 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 4 6 6 5 6 6 4 4 4 4 5 5 5 6 6 6 6 6 6 20 20 20 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 20 20 3 2 3 3 1 3 1 1 1 1 2 2 2 1 2 1 2 1 2 19 19 19 10 15 10 15 12 18 12 18 11 19 11 19 12 16 12 16 20 21 20 21 13 17 13 17 8 18 8 18 3 3 -22.0174 165.997 26.5228 -50.8639 -115.219 30.2359 -96.0793 10.0575 157.5478 72.8513 110.1998 22.0181 -153.1233 -33.8143 -176.5802 70.033 -72.7328 174.3651 31.5993 -90.6278 -27.195 -177.3389 -0.0819 179.9777 179.9437 0.0033 0.1378 -179.9081 -179.888 0.0661 -0.1084 179.7838 179.8334 -0.2743 0.2397 -179.7937 -179.6508 0.3159 179.8886 1.7495 -0.2182 -178.3574 -0.1827 179.8736 179.8512 -0.0924 -0.0024 -179.9565 179.9407 -0.0134 178.748 -3.087 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00156 0.00342 0.00529 0.00729 0.00947 0.01509 0.01558 0.01785 0.01809 0.02018 0.02274 0.02306 0.02432 0.02485 0.02732 0.02893 0.02910 0.04005 0.04651 0.05719 0.07044 0.07587 0.09020 0.09976 0.10584 0.10904 0.11109 0.11149 0.12073 0.12165 0.12332 0.14939 0.17782 0.18110 0.18767 0.19089 0.19276 0.21529 0.28493 0.29906 0.32913 0.36200 0.36254 0.36460 0.36833 0.37260 0.38109 0.41234 0.43627 0.45421 0.47088 0.48976 0.49556 0.52564 0.52929 0.58424 1.65238 Angle between quadratic step and forces= 72.31 degrees. 1 2 0.00043689 0.00000018 0.00000017 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 5.51790 1.82916 6.21730 1.99493 4.41506 3.11013 3.91538 4.38449 3.80862 2.62652 2.64465 2.06480 2.65898 2.05925 2.65825 2.63967 2.62827 2.05891 2.64372 2.06467 2.06432 2.50731 2.40357 1.44104 1.13525 1.83223 1.46526 1.61162 2.58882 1.86944 1.83541 1.42118 1.48747 1.07210 0.89244 2.05058 2.16005 1.87974 2.10503 2.08222 2.09594 2.07596 2.12411 2.08312 2.11335 2.07022 2.09961 2.07335 2.08985 2.11999 2.10726 2.08051 2.09541 2.09142 2.09584 2.09593 2.04176 2.13190 2.10906 2.27904 4.42105 3.07688 3.33479 3.70900 -0.38428 2.89719 0.46291 -0.88774 -2.01095 0.52772 -1.67690 0.17554 2.74973 1.27149 1.92335 0.38429 -2.67251 -0.59017 -3.08191 1.22231 -1.26943 3.04325 0.55151 -1.58175 -0.47464 -3.09515 -0.00143 3.14120 3.14061 0.00006 0.00241 -3.13999 -3.13964 0.00115 -0.00189 3.13782 3.13869 -0.00479 0.00418 -3.13799 -3.13550 0.00551 3.13965 0.03053 -0.00381 -3.11292 -0.00319 3.13939 3.13900 -0.00161 -0.00004 -3.14083 3.14056 -0.00023 3.11974 -0.05388 0.00001 -0.00006 -0.00000 -0.00004 0.00000 0.00003 -0.00001 -0.00000 0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00003 0.00009 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -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 -0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00002 -0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00061 -0.00012 -0.00017 -0.00048 0.00008 0.00004 0.00029 -0.00009 0.00004 0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00003 0.00004 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00010 0.00009 -0.00003 -0.00003 -0.00011 -0.00029 0.00011 -0.00011 -0.00021 -0.00008 -0.00006 0.00038 0.00007 0.00011 -0.00057 -0.00024 0.00016 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00006 -0.00004 0.00008 0.00006 -0.00022 -0.00018 0.00085 -0.00035 -0.00069 -0.00025 0.00076 -0.00004 0.00103 0.00007 0.00057 0.00028 0.00063 -0.00028 -0.00055 -0.00015 -0.00049 -0.00095 0.00021 -0.00115 0.00001 -0.00101 0.00015 0.00104 0.00041 0.00019 0.00006 -0.00005 0.00009 -0.00002 0.00004 0.00003 0.00000 -0.00000 -0.00012 -0.00042 -0.00001 -0.00031 0.00008 0.00009 0.00039 0.00040 0.00027 0.00094 -0.00003 0.00064 0.00001 -0.00000 0.00000 -0.00001 -0.00007 -0.00007 -0.00006 -0.00006 -0.00007 -0.00073 -0.00061 -0.00012 -0.00017 -0.00048 0.00008 0.00004 0.00029 -0.00009 0.00004 0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00003 0.00004 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00010 0.00009 -0.00003 -0.00003 -0.00011 -0.00029 0.00011 -0.00011 -0.00021 -0.00008 -0.00006 0.00038 0.00007 0.00011 -0.00057 -0.00024 0.00016 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00006 -0.00004 0.00008 0.00006 -0.00022 -0.00018 0.00085 -0.00035 -0.00069 -0.00025 0.00076 -0.00004 0.00103 0.00007 0.00057 0.00028 0.00063 -0.00028 -0.00055 -0.00015 -0.00049 -0.00095 0.00021 -0.00115 0.00001 -0.00101 0.00015 0.00104 0.00041 0.00019 0.00006 -0.00005 0.00009 -0.00002 0.00004 0.00003 0.00000 -0.00000 -0.00012 -0.00042 -0.00001 -0.00031 0.00008 0.00009 0.00039 0.00040 0.00027 0.00094 -0.00003 0.00064 0.00001 -0.00000 0.00000 -0.00001 -0.00007 -0.00007 -0.00006 -0.00006 -0.00007 -0.00073 5.51729 1.82904 6.21713 1.99445 4.41514 3.11017 3.91567 4.38440 3.80866 2.62654 2.64464 2.06480 2.65894 2.05926 2.65821 2.63971 2.62829 2.05890 2.64371 2.06467 2.06432 2.50742 2.40366 1.44100 1.13523 1.83211 1.46497 1.61173 2.58871 1.86922 1.83533 1.42112 1.48786 1.07216 0.89256 2.05001 2.15980 1.87990 2.10502 2.08223 2.09594 2.07597 2.12413 2.08309 2.11336 2.07023 2.09960 2.07335 2.08983 2.12000 2.10726 2.08053 2.09540 2.09142 2.09584 2.09593 2.04169 2.13186 2.10915 2.27910 4.42083 3.07670 3.33564 3.70864 -0.38497 2.89694 0.46367 -0.88778 -2.00992 0.52778 -1.67633 0.17582 2.75036 1.27122 1.92280 0.38414 -2.67300 -0.59112 -3.08170 1.22116 -1.26941 3.04224 0.55167 -1.58072 -0.47423 -3.09496 -0.00137 3.14115 3.14070 0.00004 0.00244 -3.13996 -3.13964 0.00115 -0.00201 3.13740 3.13868 -0.00510 0.00426 -3.13790 -3.13511 0.00591 3.13992 0.03147 -0.00384 -3.11229 -0.00318 3.13939 3.13900 -0.00162 -0.00012 -3.14090 3.14050 -0.00029 3.11967 -0.05461 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000014 0.001655 0.000437 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.374888e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 3 3 3 8 8 8 9 9 10 10 11 11 12 12 13 19 19 4 6 5 6 4 5 6 7 20 9 13 14 10 15 11 19 12 16 13 17 18 20 21 2.9199 0.9679 3.2901 1.0557 2.3363 1.6458 2.0719 2.3202 2.0154 1.3899 1.3995 1.0926 1.4071 1.0897 1.4067 1.3969 1.3908 1.0895 1.399 1.0926 1.0924 1.3268 1.2719 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 4 5 4 4 4 4 5 5 6 7 1 2 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 1 2 3 3 3 3 3 3 3 3 4 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 19 19 19 20 6 6 5 6 7 20 6 7 20 20 3 3 2 3 3 13 14 14 10 15 15 11 19 19 12 16 16 13 17 17 12 18 18 20 21 21 19 82.5653 65.0451 104.9789 83.9533 92.3391 148.3286 107.1108 105.1612 81.4275 85.226 61.4268 51.1332 117.4896 123.7617 107.7013 120.6092 119.3025 120.0882 118.9437 121.7023 119.354 121.0861 118.6148 120.299 118.794 119.7394 121.4666 120.7374 119.2047 120.0579 119.8293 120.0829 120.0878 116.9841 122.1491 120.8403 130.5792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 5 6 5 3 3 3 20 7 20 4 4 4 -1 -1 -2 253.3075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.2923 191.0695 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 6 4 4 6 5 5 5 6 7 20 4 6 7 4 4 5 5 20 20 4 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 1 1 1 2 2 2 3 3 3 3 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 4 6 6 5 6 6 4 4 4 4 5 5 5 6 6 6 6 6 6 20 20 20 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 20 3 2 3 3 1 3 1 1 1 1 2 2 2 1 2 1 2 1 2 19 19 19 10 15 10 15 12 18 12 18 11 19 11 19 12 16 12 16 20 21 20 21 13 17 13 17 8 18 8 18 3 -22.0174 165.997 26.5228 -50.8639 -115.219 30.2359 -96.0793 10.0575 157.5478 72.8513 110.1998 22.0181 -153.1233 -33.8143 -176.5802 70.033 -72.7328 174.3651 31.5993 -90.6278 -27.195 -177.3389 -0.0819 179.9777 179.9437 0.0033 0.1378 -179.9081 -179.888 0.0661 -0.1084 179.7838 179.8334 -0.2743 0.2397 -179.7937 -179.6508 0.3159 179.8886 1.7495 -0.2182 -178.3574 -0.1827 179.8736 179.8512 -0.0924 -0.0024 -179.9565 179.9407 -0.0134 178.748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 274 A 256 A 256 463 274 66 64 1219.1216521511 21 21 21 1.00e+00 60 F 0.000000 1.730520 0.000000 2.731102 2.595657 0.000000 2.919946 3.960169 2.336349 0.000000 3.439576 3.290054 1.645809 3.186674 0.000000 0.967950 1.055671 2.071930 2.954923 3.001361 0.000000 4.899822 4.674009 2.320172 3.359196 3.176360 4.215861 0.000000 7.100213 5.417093 6.683076 8.717991 7.253948 6.300771 7.347937 0.000000 5.743811 4.044958 5.460018 7.473888 6.018991 4.957929 6.414175 1.389895 0.000000 5.089372 3.447089 4.290264 6.376696 4.963339 4.189870 5.028610 2.409264 1.407070 0.000000 6.024639 4.523431 4.688161 6.762431 5.434996 5.072511 4.740715 2.806039 2.450006 1.406683 0.000000 7.326351 5.778723 6.076428 8.123442 6.783754 6.389958 5.961707 2.421468 2.803133 2.407870 1.390822 0.000000 7.800088 6.158431 6.951625 9.011212 7.591445 6.921466 7.163534 1.399487 2.423062 2.783566 2.424981 1.398994 0.000000 7.758945 6.089903 7.600965 9.595860 8.116789 7.030311 8.398524 1.092646 2.147607 3.399964 3.898682 3.412884 2.164639 0.000000 5.377182 3.712634 5.566738 7.467251 6.028371 4.717395 6.872501 2.170511 1.089709 2.161150 3.428935 3.892591 3.420533 2.497440 0.000000 5.901011 4.590279 4.153675 6.164818 4.962553 4.934716 3.793634 3.895416 3.431521 2.164798 1.089526 2.168749 3.420211 4.988054 4.318035 0.000000 8.125163 6.656281 6.631557 8.615732 7.356674 7.172448 6.135518 3.412697 3.895710 3.398265 2.147328 1.092578 2.163816 4.316941 4.985159 2.492779 0.000000 8.876140 7.237464 8.018660 10.066842 8.649508 8.003164 8.109337 2.164372 3.410815 3.875958 3.412420 2.163980 1.092392 2.494832 4.323764 4.322196 2.493885 0.000000 3.763837 2.147292 3.049822 5.121950 3.740695 2.853685 4.269412 3.677121 2.411149 1.396852 2.431588 3.689966 4.180301 4.555776 2.624832 2.664603 4.574383 5.272682 0.000000 3.625565 2.438741 2.015436 4.187542 2.934893 2.666451 2.943948 4.731622 3.603926 2.322396 2.708768 4.098916 4.936571 5.702616 3.943733 2.374369 4.749816 6.004143 1.326812 0.000000 3.134357 1.411075 3.319741 5.150085 3.792651 2.415009 5.067556 4.140936 2.752323 2.336618 3.605083 4.743804 4.965831 4.799981 2.424874 3.934387 5.708814 6.035683 1.271913 2.260192 0.000000 C6H7Cl2MoNO4(3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.9144999999999 AuxInfo=1/1/N:13,8,12,9,11,10,19,20,21;4;7;3;6;5/E:(2,3)(4,5)(8,9);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9.1;;;;;/rA:21HHMoClO1O3ClC3C3C3C3C3C3HHHHHNOO1/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s3s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;; 0.9934948 0.2141462 0.1887467 1 -1576.23668551 2.0228 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 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=1152723388. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 3.76D-14 1.52D-09 XBig12= 6.33D+02 1.10D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 3.76D-14 1.52D-09 XBig12= 1.92D+02 2.39D+00. 63 vectors produced by pass 2 Test12= 3.76D-14 1.52D-09 XBig12= 1.81D+01 6.26D-01. 63 vectors produced by pass 3 Test12= 3.76D-14 1.52D-09 XBig12= 4.06D-01 1.09D-01. 63 vectors produced by pass 4 Test12= 3.76D-14 1.52D-09 XBig12= 5.20D-03 1.02D-02. 63 vectors produced by pass 5 Test12= 3.76D-14 1.52D-09 XBig12= 4.32D-05 7.32D-04. 60 vectors produced by pass 6 Test12= 3.76D-14 1.52D-09 XBig12= 2.09D-07 5.14D-05. 36 vectors produced by pass 7 Test12= 3.76D-14 1.52D-09 XBig12= 1.10D-09 4.71D-06. 5 vectors produced by pass 8 Test12= 3.76D-14 1.52D-09 XBig12= 4.89D-12 2.13D-07. 3 vectors produced by pass 9 Test12= 3.76D-14 1.52D-09 XBig12= 2.42D-14 2.09D-08. InvSVY: IOpt=1 It= 1 EMax= 2.45D-15 Solved reduced A of dimension 482 with 66 vectors. Isotropic polarizability for W= 0.000000 184.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT3778.800S 2022-06-16T12:59:31.000 -25.1870 -0.0025 0.0003 0.0013 8.5318 22.9831 53.8809 55.3515 63.9938 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.3621 52.9792 60.3549 98.8216 119.4743 132.4596 143.9905 158.7015 176.1380 227.7237 244.1053 252.4907 263.5995 318.6048 347.4503 357.2768 364.4001 382.8198 419.7064 463.4240 511.0457 529.1204 617.1663 628.6375 677.6341 699.9470 773.6962 785.7347 842.7343 844.0865 935.2908 1002.3519 1003.1370 1023.2077 1025.8744 1043.4185 1075.4471 1089.7482 1102.0457 1165.0830 1172.1697 1229.4723 1323.4636 1345.0561 1397.1187 1486.5470 1499.0951 1542.6990 1641.7652 1643.9415 2319.0087 3200.8795 3209.6202 3220.2977 3245.2842 3247.1881 3834.2896 11.5345 4.3392 8.9955 9.5246 11.0690 13.5854 14.8664 8.0542 8.7723 11.0994 13.5216 7.2037 5.4609 4.4655 3.3646 2.1263 21.8651 17.3091 2.9434 4.6393 3.5138 7.3745 7.1412 7.9372 7.5976 1.8482 1.7263 3.2071 1.4891 1.2562 1.4042 1.3678 5.0169 1.3283 1.0762 2.1926 15.6742 2.5115 1.7891 1.0836 1.2254 3.3353 1.3623 2.3854 8.3932 2.4510 2.2808 2.3834 6.3470 6.0150 1.0973 1.0873 1.0923 1.0980 1.0948 1.0950 1.0674 0.0140 0.0072 0.0193 0.0548 0.0931 0.1404 0.1816 0.1195 0.1603 0.3391 0.4747 0.2706 0.2236 0.2671 0.2393 0.1599 1.7106 1.4946 0.3055 0.5870 0.5407 1.2164 1.6026 1.8481 2.0555 0.5335 0.6089 1.1666 0.6231 0.5273 0.7237 0.8097 2.9744 0.8193 0.6673 1.4065 10.6810 1.7573 1.2802 0.8666 0.9920 2.9705 1.4059 2.5427 9.6526 3.1912 3.0199 3.3420 10.0795 9.5776 3.4768 6.5634 6.6296 6.7087 6.7933 6.8026 9.2456 0.4862 0.8317 2.9277 1.7313 2.6388 1.7308 0.4647 0.0713 3.1374 9.1340 9.9620 10.2738 54.1350 47.1878 36.3481 107.5759 75.3925 142.6459 0.0404 112.5274 10.7588 120.5299 13.6683 25.8871 224.8528 34.2146 49.1460 0.4602 154.9204 3.5075 3.8696 0.0230 2.6570 0.6332 62.5988 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0.085304 0.196420 17 0.120818e+01 0.082131 0.189113 18 0.118716e+01 0.074508 0.171562 19 0.115200e+01 0.061453 0.141500 20 0.111963e+01 0.049075 0.113000 21 0.109279e+01 0.038537 0.088735 22 0.108439e+01 0.035184 0.081014 23 0.105361e+01 0.022680 0.052222 0.300000e+01 0.477121 1.098612 0.230165e+09 8.362040 19.254308 0.433102e+07 6.636590 15.281314 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -1576.2366855 2.022785 0. 2.000302 4.013E-9 2.561E-5 0.1334168 0.148669 -1576.0880165 -1576.0870723 -1576.1483675 C01[X(C6H7Cl2Mo1N1O4)] 1.16315 -1.9821141 1.1821791 0.4678412 0.0151366 -0.0695674 0.01834 0.2891494 0.0520194 -0.0494998 0.063819 0.357207 0.4971749 0.3554562 -0.3650263 0.491217 1.0502908 -0.8129381 -0.2762 -0.425882 0.787716 2.3708583 -0.0248307 -0.0420269 0.0257568 2.9935014 -0.4806969 -0.1874423 -1.0903658 3.2272038 -0.631442 -0.4909786 0.3526481 -0.4116542 -0.9228387 0.4423492 0.2281924 0.3671692 -0.540101 -0.5479212 -0.0833186 -0.6338004 -0.1829058 -0.385093 -0.5075916 -0.3610129 -0.0783638 -1.3596751 -1.1182554 0.2021937 0.1820268 -0.0739873 -1.0906422 0.5047472 0.1118513 0.2247739 -0.7026301 -0.6692685 0.4365989 0.21276 0.3784666 -0.7038762 -0.1570843 0.296411 -0.2810298 -0.4304099 -0.0965591 -0.1103453 0.0493822 -0.0737932 0.1095933 -0.0921822 0.0186775 -0.0262974 -0.1284145 -0.088317 -0.0407083 -0.0083048 0.0215646 -0.1093291 -0.0370333 -0.0590914 0.0411218 -0.0546183 0.0569421 0.1504231 -0.0884771 0.0098597 0.0835658 -0.011191 0.0086167 -0.2756631 0.2941116 -0.0843621 -0.0066775 -0.0235892 -0.0013048 -0.0505556 -0.0500455 -0.0238433 -0.0257189 -0.0397328 0.0059761 -0.0566838 -0.1425332 -0.1179047 -0.0853429 0.1385154 -0.0902137 0.0468575 -0.0296179 -0.0791836 -0.0134208 -0.0328789 -0.0010645 -0.0776671 -0.0284461 -0.0418028 -0.0067436 -0.034229 0.0948704 0.0646872 0.0001806 0.0572333 -0.0354067 0.0589568 0.007218 0.0497783 0.0803622 0.0932032 0.0318983 0.0415986 0.0213601 0.1262064 -0.0133394 0.0509953 -0.0380553 0.0970906 0.1253792 0.0480004 -0.013907 0.0366398 0.0548461 0.0178833 -0.0061059 0.0022527 0.1435115 0.046694 0.0475544 0.0842641 0.0629528 0.0662762 -0.0367218 0.0727299 -0.014732 0.0381752 0.1010039 -0.0075695 0.0576593 -0.0069255 0.0646785 0.0713569 0.0582127 0.0724816 -0.013075 0.64066 -0.4927953 -0.2743871 -0.3950267 1.1632051 -0.2839742 -0.4407077 -0.1412941 0.9210504 -0.3684478 -0.0333609 0.1303918 0.0939369 -1.6271078 0.9226827 0.0681832 1.3342994 -1.4330775 -0.8168466 0.0087406 0.5835869 0.047239 -0.9134537 0.3027336 0.6148319 0.2015925 -1.1808472 137.8340007|-9.1304414|207.1424636|-50.4067416|-68.772286|207.2568324 -0.000028731 -0.000011084 0.000066097 0.000034725 0.000046687 -0.000007416 -0.000015694 0.000029958 0.000041917 0.000015609 -0.000000451 -0.000001612 0.000016114 -0.000025599 -0.000044274 0.000039098 -0.000004227 -0.000003570 -0.000019412 -0.000009096 -0.000039408 0.000000040 0.000005072 0.000014923 -0.000000339 0.000017010 0.000006780 -0.000017808 -0.000022758 0.000000948 -0.000005771 -0.000005239 -0.000024754 -0.000021043 -0.000005143 -0.000008940 -0.000010898 -0.000000675 -0.000006952 0.000007873 0.000009448 0.000014924 0.000020118 0.000010924 0.000015314 -0.000020131 -0.000013912 -0.000021612 -0.000032148 -0.000010855 -0.000022025 -0.000018364 -0.000000508 -0.000006892 -0.000004133 0.000047066 0.000057500 -0.000019258 -0.000011603 0.000006584 0.000080153 -0.000045017 -0.000037531 316.9144999999999 AuxInfo=1/1/N:13,8,12,9,11,10,19,20,21;4;7;3;6;5/E:(2,3)(4,5)(8,9);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9.1;;;;;/rA:21HHMoClO1O3ClC3C3C3C3C3C3HHHHHNOO1/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s3s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 16 16-Jun-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 57 C1[X(C6H7Cl2MoNO4)] UB3PW91 def2SVP Stability #UB3PW91/Def2SVP Stable SCF=tight gfinput Integral(UltraFineGrid) #SCRF=(solvent=o-xylene) geom=check guess=read POP=None 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.9144999999999 AuxInfo=1/1/N:13,8,12,9,11,10,19,20,21;4;7;3;6;5/E:(2,3)(4,5)(8,9);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9.1;;;;;/rA:21HHMoClO1O3ClC3C3C3C3C3C3HHHHHNOO1/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s3s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cis-6-t-new.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-6-t-new wfn stability Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cis-6-t-new.chk" Charge = 0 Multiplicity = 3 def2SVP (5D, 7F) 274 A 256 A 256 463 274 66 64 1219.1216521511 21 21 21 1.00e+00 60 F 0.000000 1.730520 0.000000 2.731102 2.595657 0.000000 2.919946 3.960169 2.336349 0.000000 3.439576 3.290054 1.645809 3.186674 0.000000 0.967950 1.055671 2.071930 2.954923 3.001361 0.000000 4.899822 4.674009 2.320172 3.359196 3.176360 4.215861 0.000000 7.100213 5.417093 6.683076 8.717991 7.253948 6.300771 7.347937 0.000000 5.743811 4.044958 5.460018 7.473888 6.018991 4.957929 6.414175 1.389895 0.000000 5.089372 3.447089 4.290264 6.376696 4.963339 4.189870 5.028610 2.409264 1.407070 0.000000 6.024639 4.523431 4.688161 6.762431 5.434996 5.072511 4.740715 2.806039 2.450006 1.406683 0.000000 7.326351 5.778723 6.076428 8.123442 6.783754 6.389958 5.961707 2.421468 2.803133 2.407870 1.390822 0.000000 7.800088 6.158431 6.951625 9.011212 7.591445 6.921466 7.163534 1.399487 2.423062 2.783566 2.424981 1.398994 0.000000 7.758945 6.089903 7.600965 9.595860 8.116789 7.030311 8.398524 1.092646 2.147607 3.399964 3.898682 3.412884 2.164639 0.000000 5.377182 3.712634 5.566738 7.467251 6.028371 4.717395 6.872501 2.170511 1.089709 2.161150 3.428935 3.892591 3.420533 2.497440 0.000000 5.901011 4.590279 4.153675 6.164818 4.962553 4.934716 3.793634 3.895416 3.431521 2.164798 1.089526 2.168749 3.420211 4.988054 4.318035 0.000000 8.125163 6.656281 6.631557 8.615732 7.356674 7.172448 6.135518 3.412697 3.895710 3.398265 2.147328 1.092578 2.163816 4.316941 4.985159 2.492779 0.000000 8.876140 7.237464 8.018660 10.066842 8.649508 8.003164 8.109337 2.164372 3.410815 3.875958 3.412420 2.163980 1.092392 2.494832 4.323764 4.322196 2.493885 0.000000 3.763837 2.147292 3.049822 5.121950 3.740695 2.853685 4.269412 3.677121 2.411149 1.396852 2.431588 3.689966 4.180301 4.555776 2.624832 2.664603 4.574383 5.272682 0.000000 3.625565 2.438741 2.015436 4.187542 2.934893 2.666451 2.943948 4.731622 3.603926 2.322396 2.708768 4.098916 4.936571 5.702616 3.943733 2.374369 4.749816 6.004143 1.326812 0.000000 3.134357 1.411075 3.319741 5.150085 3.792651 2.415009 5.067556 4.140936 2.752323 2.336618 3.605083 4.743804 4.965831 4.799981 2.424874 3.934387 5.708814 6.035683 1.271913 2.260192 0.000000 C6H7Cl2MoNO4(3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.9144999999999 AuxInfo=1/1/N:13,8,12,9,11,10,19,20,21;4;7;3;6;5/E:(2,3)(4,5)(8,9);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9.1;;;;;/rA:21HHMoClO1O3ClC3C3C3C3C3C3HHHHHNOO1/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s3s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;; 0.9934948 0.2141462 0.1887467 1 -1576.23668551 2.0228 PT3551.300S 2022-06-16T13:00:31.000 GINC-C204-26 UVIQOSKI 2022-06-16T00:00:00.000 0 cis-6-t-new wfn stability 0 3 Version=ES64L-G16RevC.01 HF=-1576.2366855 S2=2.022785 S2-1=0. S2A=2.000302 RMSD=4.960e-09 PG=C01 [X(C6H7Cl2Mo1N1O4)] 0 2.8359421635 0.3221102692 -1.1129576316 0 1.9534920364 -0.7884218359 -0.1216451821 0 0.3105411542 1.1800969556 -0.5254808755 0 1.5721692503 2.937945675 -1.4068374513 0 -0.5237158408 0.5710510205 -1.8067949989 0 2.1322969145 0.1952746682 -0.4604836103 0 -1.162220803 2.6358836318 0.5208734011 0 0.0446311595 -3.7114399952 4.0204697512 0 0.4847963842 -3.1101693972 2.8472105843 0 -0.0199901612 -1.8433940179 2.5003439818 0 -0.9572181333 -1.1862380642 3.3179673817 0 -1.3787761744 -1.8090903948 4.4878951213 0 -0.8844864175 -3.0679543345 4.8458375398 0 0.4320762009 -4.6955049937 4.2950177979 0 1.2078747546 -3.5948668323 2.1917019359 0 -1.3361346246 -0.2071734916 3.026555066 0 -2.1049789828 -1.3037792363 5.129001849 0 -1.2234277157 -3.5477743648 5.7668218576 0 0.4305104999 -1.2434399746 1.3220826435 0 -0.068262764 -0.0503345565 1.0251726254 0 1.2535829391 -1.8187307207 0.541470633 Gaussian 16 16-Jun-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 57 C1[X(C6H7Cl2MoNO4)] UB3PW91 def2SVP SP #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(UltraFineGrid)#SCRF=(solvent=o-xylene) geom=check guess=read POP=NBOread 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.9144999999999 AuxInfo=1/1/N:13,8,12,9,11,10,19,20,21;4;7;3;6;5/E:(2,3)(4,5)(8,9);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9.1;;;;;/rA:21HHMoClO1O3ClC3C3C3C3C3C3HHHHHNOO1/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s3s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cis-6-t-new.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-6-t-new NBO analysis Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cis-6-t-new.chk" Charge = 0 Multiplicity = 3 def2SVP (5D, 7F) 274 A 256 A 256 463 274 66 64 1219.1216521511 21 21 21 1.00e+00 60 F 0.000000 1.730520 0.000000 2.731102 2.595657 0.000000 2.919946 3.960169 2.336349 0.000000 3.439576 3.290054 1.645809 3.186674 0.000000 0.967950 1.055671 2.071930 2.954923 3.001361 0.000000 4.899822 4.674009 2.320172 3.359196 3.176360 4.215861 0.000000 7.100213 5.417093 6.683076 8.717991 7.253948 6.300771 7.347937 0.000000 5.743811 4.044958 5.460018 7.473888 6.018991 4.957929 6.414175 1.389895 0.000000 5.089372 3.447089 4.290264 6.376696 4.963339 4.189870 5.028610 2.409264 1.407070 0.000000 6.024639 4.523431 4.688161 6.762431 5.434996 5.072511 4.740715 2.806039 2.450006 1.406683 0.000000 7.326351 5.778723 6.076428 8.123442 6.783754 6.389958 5.961707 2.421468 2.803133 2.407870 1.390822 0.000000 7.800088 6.158431 6.951625 9.011212 7.591445 6.921466 7.163534 1.399487 2.423062 2.783566 2.424981 1.398994 0.000000 7.758945 6.089903 7.600965 9.595860 8.116789 7.030311 8.398524 1.092646 2.147607 3.399964 3.898682 3.412884 2.164639 0.000000 5.377182 3.712634 5.566738 7.467251 6.028371 4.717395 6.872501 2.170511 1.089709 2.161150 3.428935 3.892591 3.420533 2.497440 0.000000 5.901011 4.590279 4.153675 6.164818 4.962553 4.934716 3.793634 3.895416 3.431521 2.164798 1.089526 2.168749 3.420211 4.988054 4.318035 0.000000 8.125163 6.656281 6.631557 8.615732 7.356674 7.172448 6.135518 3.412697 3.895710 3.398265 2.147328 1.092578 2.163816 4.316941 4.985159 2.492779 0.000000 8.876140 7.237464 8.018660 10.066842 8.649508 8.003164 8.109337 2.164372 3.410815 3.875958 3.412420 2.163980 1.092392 2.494832 4.323764 4.322196 2.493885 0.000000 3.763837 2.147292 3.049822 5.121950 3.740695 2.853685 4.269412 3.677121 2.411149 1.396852 2.431588 3.689966 4.180301 4.555776 2.624832 2.664603 4.574383 5.272682 0.000000 3.625565 2.438741 2.015436 4.187542 2.934893 2.666451 2.943948 4.731622 3.603926 2.322396 2.708768 4.098916 4.936571 5.702616 3.943733 2.374369 4.749816 6.004143 1.326812 0.000000 3.134357 1.411075 3.319741 5.150085 3.792651 2.415009 5.067556 4.140936 2.752323 2.336618 3.605083 4.743804 4.965831 4.799981 2.424874 3.934387 5.708814 6.035683 1.271913 2.260192 0.000000 C6H7Cl2MoNO4(3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.9144999999999 AuxInfo=1/1/N:13,8,12,9,11,10,19,20,21;4;7;3;6;5/E:(2,3)(4,5)(8,9);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9.1;;;;;/rA:21HHMoClO1O3ClC3C3C3C3C3C3HHHHHNOO1/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s3s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;; 0.9934948 0.2141462 0.1887467 1 -1576.23668551 2.0228 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 H H Mo Cl O O Cl C C C C C C H H H H H N O O 1 1 95 35 17 17 35 13 13 13 13 13 13 1 1 1 1 1 14 17 17 0.00320 0.00119 -0.00000 0.01130 -0.01793 0.01371 0.01037 -0.02287 0.02866 -0.04849 0.03037 -0.02282 0.03106 0.00109 -0.00249 -0.00241 0.00112 -0.00261 0.20070 0.04096 0.10875 7.15952 2.65536 0.00057 2.47720 5.43502 -4.15504 2.27260 -12.85274 16.11044 -27.25558 17.07299 -12.82557 17.45932 2.44114 -5.56304 -5.39347 2.49669 -5.83847 32.42406 -12.41374 -32.96105 2.55469 0.94750 0.00020 0.88393 1.93935 -1.48262 0.81092 -4.58618 5.74861 -9.72547 6.09207 -4.57648 6.22992 0.87106 -1.98503 -1.92452 0.89088 -2.08331 11.56971 -4.42953 -11.76132 2.38816 0.88573 0.00019 0.82631 1.81293 -1.38597 0.75806 -4.28721 5.37386 -9.09148 5.69494 -4.27815 5.82380 0.81428 -1.85563 -1.79907 0.83281 -1.94750 10.81550 -4.14078 -10.99462 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.003247 0.027070 0.120234 -0.153048 0.051049 0.026990 0.526606 0.040229 -0.072112 0.070564 -0.075411 0.044375 -0.082178 0.002591 -0.000423 0.003226 0.005529 0.010378 -0.622594 -0.161304 -0.573026 0.009728 -0.003573 0.115380 0.387521 -0.105089 -0.013534 -0.330693 0.036187 -0.081538 0.046365 -0.079878 0.033994 -0.089500 0.000635 0.006211 0.003389 -0.002097 -0.009613 -0.629195 -0.140040 -0.595464 -0.006480 -0.023498 -0.235613 -0.234474 0.054040 -0.013456 -0.195913 -0.076416 0.153650 -0.116929 0.155289 -0.078369 0.171679 -0.003226 -0.005789 -0.006615 -0.003431 -0.000765 1.251789 0.301344 1.168490 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.002703 -0.000285 -0.011448 -0.243597 -0.011102 0.007811 0.007571 0.003211 0.001401 0.008839 0.005135 0.000150 0.004633 0.003068 -0.001737 -0.003758 0.000330 0.007987 -0.000893 0.106723 -0.019778 -0.002157 -0.008652 -0.081745 0.000552 -0.054268 -0.010620 -0.182926 0.007907 -0.014678 0.012947 -0.016649 0.008155 -0.016530 0.000648 0.000079 0.000504 0.000600 0.001441 -0.115688 -0.029239 0.000625 -0.007433 -0.007863 -0.032295 0.064733 0.028011 -0.003618 -0.018428 0.010441 -0.019293 0.015097 -0.021203 0.010053 -0.023975 0.000556 0.000775 0.000481 0.000139 -0.000288 -0.171991 -0.113897 -0.138557 PT475S 2022-06-16T13:00:45.000 -101.47010 -101.46885 -19.20421 -19.19668 -19.19466 -19.17447 -14.52044 -10.24605 -10.20383 -10.20330 -10.19911 -10.19868 -10.19799 -9.44642 -9.44525 -7.20819 -7.20699 -7.20407 -7.20392 -7.20290 -7.20277 -2.70262 -1.72061 -1.69627 -1.69590 -1.20841 -1.06534 -1.04409 -0.94452 -0.89620 -0.82880 -0.80002 -0.79330 -0.76795 -0.72323 -0.64042 -0.62876 -0.61707 -0.57633 -0.56358 -0.55269 -0.51276 -0.50659 -0.47551 -0.46194 -0.45403 -0.44666 -0.44162 -0.43643 -0.40586 -0.39883 -0.39635 -0.38612 -0.38314 -0.37156 -0.36805 -0.36486 -0.35901 -0.33259 -0.32293 -0.31505 -0.30663 -0.30069 -0.28564 -0.25185 -0.21376 -0.09878 -0.09643 -0.05423 -0.03489 -0.03271 -0.01604 0.01695 0.05563 0.06754 0.07587 0.08352 0.10432 0.11775 0.12507 0.13144 0.14418 0.15390 0.16604 0.17696 0.18511 0.23243 0.24391 0.26416 0.27350 0.28418 0.30468 0.31464 0.32593 0.33768 0.33966 0.34431 0.34881 0.36999 0.38509 0.39943 0.40498 0.42628 0.43239 0.43909 0.45508 0.47748 0.48774 0.50127 0.52376 0.52738 0.53108 0.57260 0.58894 0.59533 0.61367 0.63251 0.64622 0.65464 0.66468 0.67350 0.67917 0.68762 0.70820 0.72095 0.72347 0.72679 0.73653 0.74501 0.75649 0.76972 0.78008 0.78476 0.78774 0.79510 0.80116 0.80910 0.81708 0.82248 0.84005 0.85787 0.88224 0.90501 0.93625 0.94727 0.96184 0.96943 0.99478 0.99649 1.01501 1.03274 1.04281 1.05015 1.06673 1.12408 1.14561 1.15690 1.17352 1.17600 1.19285 1.20571 1.20945 1.21804 1.22694 1.24452 1.25116 1.25797 1.26706 1.27675 1.28093 1.29175 1.33029 1.33579 1.35637 1.37438 1.39134 1.40905 1.46048 1.47682 1.51164 1.53255 1.53557 1.57851 1.63062 1.64984 1.65356 1.65947 1.69281 1.71582 1.71966 1.73081 1.73561 1.74254 1.75205 1.76033 1.77425 1.77944 1.82558 1.83786 1.86928 1.91380 1.92215 1.95439 1.95757 1.96611 2.00649 2.03782 2.07343 2.08704 2.11851 2.12886 2.14257 2.19406 2.23727 2.25639 2.27521 2.27609 2.29622 2.32494 2.35178 2.40509 2.52898 2.55369 2.58090 2.58712 2.59283 2.60565 2.62861 2.64130 2.66431 2.66769 2.70846 2.71526 2.74435 2.78900 2.79813 2.81212 2.82379 2.85068 2.86860 2.92345 2.94751 2.99697 3.00881 3.05010 3.10113 3.13253 3.16889 3.26195 3.30076 3.56774 3.58003 3.66739 3.73535 3.84305 39.53495 -101.46966 -101.46835 -19.20424 -19.19614 -19.19399 -19.16664 -14.50790 -10.24826 -10.20151 -10.20090 -10.20004 -10.19932 -10.19640 -9.44600 -9.44477 -7.20806 -7.20699 -7.20370 -7.20251 -7.20249 -7.20099 -2.67453 -1.70871 -1.65397 -1.65300 -1.19228 -1.06384 -1.03424 -0.94647 -0.89259 -0.82171 -0.79680 -0.79012 -0.76584 -0.71322 -0.63728 -0.62460 -0.61094 -0.57384 -0.55445 -0.51319 -0.50780 -0.50165 -0.47413 -0.46098 -0.44879 -0.44573 -0.43596 -0.43231 -0.39980 -0.39628 -0.38972 -0.38433 -0.36876 -0.36758 -0.35995 -0.35338 -0.33918 -0.32670 -0.31888 -0.31359 -0.29763 -0.28641 -0.27956 -0.13135 -0.11946 -0.08572 -0.07756 -0.04464 -0.02799 -0.02277 0.00404 0.01991 0.05806 0.06862 0.07747 0.08525 0.10512 0.12091 0.12702 0.13917 0.15536 0.15717 0.16858 0.18328 0.19324 0.23631 0.24926 0.26581 0.27383 0.28703 0.31679 0.32173 0.33612 0.34302 0.34684 0.35301 0.35556 0.37881 0.39046 0.40117 0.40825 0.42974 0.43591 0.44359 0.45867 0.47969 0.48882 0.50431 0.52774 0.53217 0.53509 0.57506 0.59191 0.59984 0.61642 0.63346 0.64930 0.65638 0.66597 0.67736 0.68185 0.68953 0.70824 0.72394 0.72579 0.72925 0.74053 0.75150 0.75958 0.77800 0.78331 0.78800 0.79297 0.80245 0.80410 0.81256 0.81919 0.82596 0.84444 0.86365 0.88422 0.91544 0.93942 0.95240 0.96712 0.97453 1.00220 1.00889 1.01932 1.03771 1.04593 1.05588 1.07235 1.12798 1.15133 1.16111 1.17944 1.18489 1.20322 1.20953 1.21391 1.22011 1.22926 1.25042 1.25881 1.26179 1.27490 1.28327 1.28564 1.31087 1.34220 1.35805 1.36443 1.38686 1.40059 1.41722 1.47090 1.48418 1.51444 1.54092 1.54434 1.58985 1.63978 1.65161 1.65648 1.66156 1.70357 1.71938 1.72249 1.73235 1.73906 1.74627 1.75585 1.76258 1.77473 1.78828 1.83113 1.85167 1.87151 1.91934 1.92401 1.95594 1.95957 1.97082 2.00836 2.04563 2.08653 2.08785 2.12088 2.13014 2.14646 2.19617 2.24318 2.25936 2.27948 2.29385 2.29739 2.32739 2.35978 2.41350 2.53368 2.56210 2.58232 2.58898 2.59729 2.60865 2.63885 2.64504 2.66975 2.67363 2.70909 2.71637 2.74947 2.78902 2.79933 2.81626 2.82661 2.85314 2.87045 2.92971 2.95926 2.99924 3.01003 3.05209 3.12742 3.13350 3.17693 3.26432 3.30848 3.57166 3.58401 3.67262 3.73966 3.84789 39.54381 3-A. 0.1743 0.3328 0.9267 0.9649 -0.2454 -0.0934 0.1964 0.9105 -0.3639 -0.0096 -0.0037 0.0133 -5.098 -1.988 7.086 -1.819 -0.709 2.529 -1.701 -0.663 2.364 1 H 1 0.1505 0.3104 0.9386 -0.0829 0.95 -0.3009 0.9851 0.0326 -0.1687 -0.0275 -0.0011 0.0285 -14.665 -0.564 15.229 -5.233 -0.201 5.434 -4.892 -0.188 5.08 2 H 1 0.2138 0.091 0.9726 0.1798 0.975 -0.1308 0.9602 -0.2028 -0.192 -0.2566 0.1176 0.139 8.963 -4.108 -4.855 3.198 -1.466 -1.733 2.99 -1.37 -1.62 3 Mo 95 0.6887 0.3207 -0.6503 0.6323 0.1733 0.7551 -0.3548 0.9312 0.0834 -0.267 -0.2192 0.4861 -13.973 -11.47 25.443 -4.986 -4.093 9.079 -4.661 -3.826 8.487 4 Cl 35 0.0126 0.9863 -0.1643 0.7313 0.103 0.6742 -0.6819 0.1287 0.72 -0.1099 -5.0E-4 0.1104 7.952 0.039 -7.992 2.838 0.014 -2.852 2.653 0.013 -2.666 5 O 17 0.0885 0.5899 0.8026 -0.2916 0.7858 -0.5454 0.9524 0.1858 -0.2415 -0.0173 -0.0139 0.0312 1.251 1.007 -2.258 0.446 0.359 -0.806 0.417 0.336 -0.753 6 O 17 0.027 0.9855 0.1677 0.2312 -0.1694 0.958 0.9725 0.0129 -0.2325 -0.3336 -0.2368 0.5704 -17.461 -12.394 29.855 -6.231 -4.422 10.653 -5.824 -4.134 9.959 7 Cl 35 -0.0641 -0.0892 0.9939 -0.5396 0.8409 0.0406 0.8394 0.5338 0.1021 -0.0779 0.0346 0.0432 -10.448 4.647 5.801 -3.728 1.658 2.07 -3.485 1.55 1.935 8 C 13 -0.0203 0.9966 0.08 0.9977 0.015 0.0659 -0.0644 -0.0811 0.9946 -0.0831 -0.0731 0.1562 -11.153 -9.804 20.957 -3.98 -3.498 7.478 -3.72 -3.27 6.991 9 C 13 -0.0638 -0.0873 0.9941 -0.3427 0.9375 0.0603 0.9373 0.3368 0.0897 -0.1191 0.0441 0.075 -15.98 5.919 10.062 -5.702 2.112 3.59 -5.33 1.974 3.356 10 C 13 -0.4585 0.8874 0.0468 0.8857 0.452 0.1058 -0.0727 -0.0899 0.9933 -0.0837 -0.0748 0.1584 -11.225 -10.034 21.259 -4.005 -3.581 7.586 -3.744 -3.347 7.091 11 C 13 -0.0652 -0.0877 0.994 -0.0855 0.993 0.082 0.9942 0.0797 0.0722 -0.0798 0.0348 0.045 -10.707 4.671 6.036 -3.821 1.667 2.154 -3.572 1.558 2.013 12 C 13 -0.3127 0.9475 0.0664 0.9476 0.3064 0.0906 -0.0655 -0.0912 0.9937 -0.0927 -0.0823 0.175 -12.441 -11.039 23.479 -4.439 -3.939 8.378 -4.15 -3.682 7.832 13 C 13 -0.0611 -0.0923 0.9939 -0.5937 0.8038 0.0382 0.8024 0.5877 0.1039 -0.0033 -0.0016 0.0049 -1.77 -0.856 2.626 -0.632 -0.306 0.937 -0.59 -0.286 0.876 14 H 1 -0.0367 -0.0694 0.9969 0.9709 0.2336 0.052 -0.2365 0.9699 0.0588 -0.0058 -8.0E-4 0.0067 -3.119 -0.446 3.565 -1.113 -0.159 1.272 -1.04 -0.149 1.189 15 H 1 -0.0798 -0.0772 0.9938 0.7103 0.6951 0.111 -0.6994 0.7147 -6.0E-4 -0.0067 -4.0E-4 0.0071 -3.571 -0.199 3.77 -1.274 -0.071 1.345 -1.191 -0.066 1.258 16 H 1 -0.0631 -0.0848 0.9944 -0.0495 0.9954 0.0817 0.9968 0.0441 0.0671 -0.0035 -0.0021 0.0056 -1.858 -1.122 2.979 -0.663 -0.4 1.063 -0.62 -0.374 0.994 17 H 1 -0.333 0.9407 0.0642 -0.0634 -0.0902 0.9939 0.9408 0.3269 0.0897 -0.0125 -8.0E-4 0.0133 -6.648 -0.443 7.091 -2.372 -0.158 2.53 -2.218 -0.148 2.365 18 H 1 0.4694 0.8764 0.1078 0.8809 -0.4731 0.0109 -0.0606 -0.0898 0.9941 -0.6508 -0.6236 1.2744 -25.101 -24.049 49.15 -8.957 -8.581 17.538 -8.373 -8.022 16.395 19 N 14 -0.7029 0.7035 0.1054 0.7025 0.6633 0.2579 -0.1115 -0.2553 0.9604 -0.2637 -0.0713 0.335 19.084 5.158 -24.241 6.81 1.84 -8.65 6.366 1.72 -8.086 20 O 17 -5.2127 3.6864 -1.5458 6.5689 -103.3822 -101.7025 -115.2784 10.1467 0.4593 -2.3652 3.4055 5.0852 -8.4907 10.1467 0.4593 -2.3652 -60.4523 41.9622 5.8774 24.2731 12.4170 0.4086 37.2363 4.8817 -5.9759 -6.8178 -4963.9067 -963.8208 -327.6766 35.9577 71.4508 92.1854 -22.9656 -9.8557 -7.0548 -986.7983 -1047.9870 -231.1131 4.7948 -1.3570 -2.9026 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-C204-26 UVIQOSKI 2022-06-16T00:00:00.000 0 cis-6-t-new NBO analysis 0 3 Version=ES64L-G16RevC.01 State=3-A HF=-1576.2366855 S2=2.022785 S2-1=0. S2A=2.000302 RMSD=9.416e-09 Dipole=1.1631496,-1.9821104,1.1821806 Quadrupole=2.3328836,-5.7879702,3.4550866,-0.2053614,-7.7424295,-2.2286621 PG=C01 [X(C6H7Cl2Mo1N1O4)] 0 2.8359421635 0.3221102692 -1.1129576316 0 1.9534920364 -0.7884218359 -0.1216451821 0 0.3105411542 1.1800969556 -0.5254808755 0 1.5721692503 2.937945675 -1.4068374513 0 -0.5237158408 0.5710510205 -1.8067949989 0 2.1322969145 0.1952746682 -0.4604836103 0 -1.162220803 2.6358836318 0.5208734011 0 0.0446311595 -3.7114399952 4.0204697512 0 0.4847963842 -3.1101693972 2.8472105843 0 -0.0199901612 -1.8433940179 2.5003439818 0 -0.9572181333 -1.1862380642 3.3179673817 0 -1.3787761744 -1.8090903948 4.4878951213 0 -0.8844864175 -3.0679543345 4.8458375398 0 0.4320762009 -4.6955049937 4.2950177979 0 1.2078747546 -3.5948668323 2.1917019359 0 -1.3361346246 -0.2071734916 3.026555066 0 -2.1049789828 -1.3037792363 5.129001849 0 -1.2234277157 -3.5477743648 5.7668218576 0 0.4305104999 -1.2434399746 1.3220826435 0 -0.068262764 -0.0503345565 1.0251726254 0 1.2535829391 -1.8187307207 0.541470633 Gaussian 16 16-Jun-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 57 C1[X(C6H7Cl2MoNO4)] UB3PW91 def2SVP SP #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(UltraFineGrid)#SCRF=(solvent=o-xylene) IOP(6/7=3) geom=check guess=read Output=WFX 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.9144999999999 AuxInfo=1/1/N:13,8,12,9,11,10,19,20,21;4;7;3;6;5/E:(2,3)(4,5)(8,9);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9.1;;;;;/rA:21HHMoClO1O3ClC3C3C3C3C3C3HHHHHNOO1/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s3s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=cis-6-t-new.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-6-t-new wfx Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "cis-6-t-new.chk" Charge = 0 Multiplicity = 3 def2SVP (5D, 7F) 274 A 256 A 256 463 274 66 64 1219.1216521511 21 21 21 1.00e+00 60 F 0.000000 1.730520 0.000000 2.731102 2.595657 0.000000 2.919946 3.960169 2.336349 0.000000 3.439576 3.290054 1.645809 3.186674 0.000000 0.967950 1.055671 2.071930 2.954923 3.001361 0.000000 4.899822 4.674009 2.320172 3.359196 3.176360 4.215861 0.000000 7.100213 5.417093 6.683076 8.717991 7.253948 6.300771 7.347937 0.000000 5.743811 4.044958 5.460018 7.473888 6.018991 4.957929 6.414175 1.389895 0.000000 5.089372 3.447089 4.290264 6.376696 4.963339 4.189870 5.028610 2.409264 1.407070 0.000000 6.024639 4.523431 4.688161 6.762431 5.434996 5.072511 4.740715 2.806039 2.450006 1.406683 0.000000 7.326351 5.778723 6.076428 8.123442 6.783754 6.389958 5.961707 2.421468 2.803133 2.407870 1.390822 0.000000 7.800088 6.158431 6.951625 9.011212 7.591445 6.921466 7.163534 1.399487 2.423062 2.783566 2.424981 1.398994 0.000000 7.758945 6.089903 7.600965 9.595860 8.116789 7.030311 8.398524 1.092646 2.147607 3.399964 3.898682 3.412884 2.164639 0.000000 5.377182 3.712634 5.566738 7.467251 6.028371 4.717395 6.872501 2.170511 1.089709 2.161150 3.428935 3.892591 3.420533 2.497440 0.000000 5.901011 4.590279 4.153675 6.164818 4.962553 4.934716 3.793634 3.895416 3.431521 2.164798 1.089526 2.168749 3.420211 4.988054 4.318035 0.000000 8.125163 6.656281 6.631557 8.615732 7.356674 7.172448 6.135518 3.412697 3.895710 3.398265 2.147328 1.092578 2.163816 4.316941 4.985159 2.492779 0.000000 8.876140 7.237464 8.018660 10.066842 8.649508 8.003164 8.109337 2.164372 3.410815 3.875958 3.412420 2.163980 1.092392 2.494832 4.323764 4.322196 2.493885 0.000000 3.763837 2.147292 3.049822 5.121950 3.740695 2.853685 4.269412 3.677121 2.411149 1.396852 2.431588 3.689966 4.180301 4.555776 2.624832 2.664603 4.574383 5.272682 0.000000 3.625565 2.438741 2.015436 4.187542 2.934893 2.666451 2.943948 4.731622 3.603926 2.322396 2.708768 4.098916 4.936571 5.702616 3.943733 2.374369 4.749816 6.004143 1.326812 0.000000 3.134357 1.411075 3.319741 5.150085 3.792651 2.415009 5.067556 4.140936 2.752323 2.336618 3.605083 4.743804 4.965831 4.799981 2.424874 3.934387 5.708814 6.035683 1.271913 2.260192 0.000000 C6H7Cl2MoNO4(3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.9144999999999 AuxInfo=1/1/N:13,8,12,9,11,10,19,20,21;4;7;3;6;5/E:(2,3)(4,5)(8,9);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9.1;;;;;/rA:21HHMoClO1O3ClC3C3C3C3C3C3HHHHHNOO1/rB:;;s3;s3;s1s2s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s10;s3s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;; 0.9934948 0.2141462 0.1887467 3 -1576.23668551 2.0228 alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -101.470102 -101.468852 -19.204208 -19.196676 -19.194657 -19.174465 -14.520440 -10.246053 -10.203834 -10.203297 -10.199111 -10.198676 -10.197994 -9.446424 -9.445255 -7.208192 -7.206993 -7.204068 -7.203915 -7.202902 -7.202772 -2.702623 -1.720608 -1.696269 -1.695899 -1.208408 -1.065338 -1.044094 -0.944523 -0.896202 -0.828803 -0.800023 -0.793303 -0.767947 -0.723228 -0.640416 -0.628757 -0.617065 -0.576326 -0.563583 -0.552690 -0.512765 -0.506589 -0.475514 -0.461945 -0.454028 -0.446659 -0.441617 -0.436432 -0.405862 -0.398832 -0.396351 -0.386122 -0.383144 -0.371564 -0.368053 -0.364856 -0.359006 -0.332592 -0.322926 -0.315049 -0.306627 -0.300691 -0.285636 -0.251853 -0.213756 -0.098781 -0.096431 -0.054234 -0.034895 -0.032712 -0.016038 0.016951 0.055635 0.067539 0.075868 0.083523 0.104317 0.117755 0.125066 0.131435 0.144176 0.153896 0.166038 0.176957 0.185111 0.232428 0.243906 0.264162 0.273499 0.284184 0.304676 0.314645 0.325927 0.337676 0.339657 0.344315 0.348807 0.369992 0.385089 0.399430 0.404977 0.426276 0.432393 0.439091 0.455081 0.477480 0.487744 0.501273 0.523756 0.527382 0.531081 0.572597 0.588942 0.595329 0.613674 0.632511 0.646219 0.654642 0.664676 0.673502 0.679166 0.687622 0.708202 0.720952 0.723467 0.726787 0.736528 0.745005 0.756490 0.769719 0.780084 0.784758 0.787745 0.795098 0.801164 0.809101 0.817079 0.822484 0.840050 0.857875 0.882241 0.905007 0.936249 0.947266 0.961835 0.969430 0.994781 0.996488 1.015009 1.032736 1.042811 1.050154 1.066734 1.124078 1.145611 1.156895 1.173520 1.175998 1.192852 1.205708 1.209446 1.218042 1.226936 1.244520 1.251161 1.257966 1.267064 1.276750 1.280926 1.291753 1.330288 1.335790 1.356371 1.374378 1.391345 1.409046 1.460478 1.476817 1.511640 1.532546 1.535574 1.578511 1.630620 1.649841 1.653562 1.659465 1.692806 1.715825 1.719657 1.730811 1.735614 1.742545 1.752050 1.760329 1.774246 1.779441 1.825578 1.837862 1.869283 1.913798 1.922149 1.954394 1.957570 1.966110 2.006490 2.037820 2.073429 2.087039 2.118508 2.128862 2.142571 2.194059 2.237274 2.256390 2.275211 2.276088 2.296220 2.324941 2.351778 2.405090 2.528978 2.553691 2.580899 2.587117 2.592827 2.605653 2.628611 2.641297 2.664311 2.667689 2.708459 2.715263 2.744351 2.788997 2.798128 2.812119 2.823789 2.850675 2.868600 2.923454 2.947511 2.996970 3.008806 3.050100 3.101128 3.132530 3.168893 3.261952 3.300755 3.567738 3.580028 3.667391 3.735350 3.843055 39.534954 136.956432 136.956208 28.746635 28.751847 28.755364 28.755001 21.761659 15.741779 15.743848 15.743770 15.756691 15.739381 15.742605 21.655268 21.654914 20.542631 20.542303 20.554054 20.553367 20.554077 20.553252 1.434929 1.933268 1.953279 1.952859 2.664265 2.897597 3.061356 3.398155 1.841484 2.014513 3.109511 3.200710 1.750711 2.075696 1.750760 1.874344 1.979338 1.471615 2.237274 1.806768 1.525660 1.975413 1.561269 1.415106 2.207041 1.246626 2.023980 2.099579 2.166189 1.687993 1.739846 1.488616 2.130376 2.197936 1.412055 2.381105 2.374494 2.459861 2.314593 2.327032 2.329153 1.575194 1.135778 2.422612 2.206578 2.694207 2.712218 2.887024 2.080849 1.528950 1.753246 0.962617 1.023055 0.847325 0.588048 0.728009 0.939104 1.198381 1.042781 1.741841 2.701706 1.149566 1.152746 2.065595 1.632676 1.977879 2.161702 1.602787 1.541867 1.504447 1.638709 1.790781 1.643524 1.819864 1.685851 1.876934 1.775776 1.686536 1.754878 1.461850 1.545073 1.882967 1.928565 1.794941 1.848571 1.726662 1.648270 2.028110 1.984150 1.950473 2.546252 2.452689 2.083026 2.084260 2.310968 2.520978 2.454722 3.096421 2.588221 2.102700 2.793512 2.827689 2.535674 2.751632 2.644927 2.742400 2.676707 2.863939 2.713292 2.817936 2.343863 2.576810 2.636808 2.742293 2.806343 2.882930 3.032063 2.875618 3.192865 2.962469 2.902545 3.301006 3.221896 3.473680 3.476396 3.186077 3.557653 3.378883 3.419247 3.779948 3.345976 3.148757 3.820614 3.241324 3.021345 2.618701 3.800875 2.935860 3.493909 2.874912 2.741110 2.228372 2.935923 2.923087 2.882475 2.693071 3.326000 3.031088 2.566810 3.060567 3.123214 3.096084 3.187809 3.305063 2.978941 3.036761 3.489584 3.213198 2.947462 3.757803 3.903785 3.920757 3.640807 2.853425 3.037219 2.450472 3.744756 3.045032 2.854783 3.018233 3.098926 3.186549 2.843923 3.086093 2.881743 3.250502 3.847481 3.441534 3.197566 3.373345 2.877860 2.942387 3.364828 3.461937 3.473011 3.859703 3.365871 3.255487 3.546868 3.320275 3.735048 4.182233 4.053914 3.564693 4.193651 3.580408 4.022789 3.471816 3.697835 4.489709 3.818533 4.456112 4.368542 4.321885 4.266603 3.941019 4.373177 4.362979 4.480322 4.424401 4.583473 4.638744 4.668498 4.568900 4.610919 4.571931 4.572973 4.815040 4.773304 4.631122 4.658295 4.888605 4.852797 5.079027 4.864819 4.943036 4.946721 5.166863 5.266450 5.519155 5.641570 5.650474 5.737217 5.914497 8.620683 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -101.469660 -101.468351 -19.204242 -19.196137 -19.193995 -19.166638 -14.507895 -10.248265 -10.201507 -10.200897 -10.200041 -10.199319 -10.196398 -9.445998 -9.444775 -7.208058 -7.206987 -7.203703 -7.202509 -7.202492 -7.200989 -2.674530 -1.708709 -1.653965 -1.652995 -1.192283 -1.063841 -1.034238 -0.946473 -0.892594 -0.821711 -0.796804 -0.790121 -0.765839 -0.713218 -0.637279 -0.624597 -0.610939 -0.573843 -0.554451 -0.513186 -0.507801 -0.501647 -0.474135 -0.460983 -0.448791 -0.445731 -0.435963 -0.432313 -0.399800 -0.396283 -0.389718 -0.384326 -0.368764 -0.367581 -0.359951 -0.353383 -0.339182 -0.326705 -0.318880 -0.313589 -0.297626 -0.286409 -0.279560 -0.131351 -0.119458 -0.085722 -0.077564 -0.044636 -0.027987 -0.022774 0.004038 0.019915 0.058063 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3.59 -5.33 1.974 3.356 10 C 13 -0.4585 0.8874 0.0468 0.8857 0.452 0.1058 -0.0727 -0.0899 0.9933 -0.0836 -0.0748 0.1584 -11.225 -10.034 21.259 -4.005 -3.581 7.586 -3.744 -3.347 7.091 11 C 13 -0.0652 -0.0877 0.994 -0.0855 0.993 0.082 0.9942 0.0797 0.0722 -0.0798 0.0348 0.045 -10.707 4.671 6.036 -3.821 1.667 2.154 -3.572 1.558 2.013 12 C 13 -0.3127 0.9475 0.0664 0.9476 0.3064 0.0906 -0.0655 -0.0912 0.9937 -0.0927 -0.0823 0.175 -12.441 -11.039 23.479 -4.439 -3.939 8.378 -4.15 -3.682 7.832 13 C 13 -0.0611 -0.0923 0.9939 -0.5937 0.8038 0.0382 0.8024 0.5877 0.1039 -0.0033 -0.0016 0.0049 -1.77 -0.856 2.626 -0.632 -0.306 0.937 -0.59 -0.286 0.876 14 H 1 -0.0367 -0.0694 0.9969 0.9709 0.2336 0.052 -0.2365 0.9699 0.0588 -0.0058 -8.0E-4 0.0067 -3.119 -0.446 3.565 -1.113 -0.159 1.272 -1.04 -0.149 1.189 15 H 1 -0.0798 -0.0772 0.9938 0.7103 0.6951 0.111 -0.6994 0.7147 -6.0E-4 -0.0067 -4.0E-4 0.0071 -3.571 -0.199 3.77 -1.274 -0.071 1.345 -1.191 -0.066 1.258 16 H 1 -0.0631 -0.0848 0.9944 -0.0495 0.9954 0.0817 0.9968 0.0441 0.0671 -0.0035 -0.0021 0.0056 -1.858 -1.122 2.979 -0.663 -0.4 1.063 -0.62 -0.374 0.994 17 H 1 -0.333 0.9407 0.0642 -0.0634 -0.0902 0.9939 0.9408 0.3269 0.0897 -0.0125 -8.0E-4 0.0133 -6.648 -0.443 7.091 -2.372 -0.158 2.53 -2.218 -0.148 2.365 18 H 1 0.4694 0.8764 0.1078 0.8809 -0.4731 0.0109 -0.0606 -0.0898 0.9941 -0.6508 -0.6236 1.2744 -25.101 -24.049 49.15 -8.957 -8.581 17.538 -8.373 -8.022 16.395 19 N 14 -0.7029 0.7035 0.1054 0.7025 0.6633 0.2579 -0.1115 -0.2553 0.9604 -0.2637 -0.0713 0.335 19.084 5.158 -24.242 6.81 1.84 -8.65 6.366 1.72 -8.086 20 O 17 -5.2127 3.6864 -1.5458 6.5689 -103.3822 -101.7025 -115.2784 10.1467 0.4593 -2.3652 3.4055 5.0852 -8.4907 10.1467 0.4593 -2.3652 -60.4526 41.9623 5.8774 24.2731 12.4170 0.4086 37.2362 4.8817 -5.9759 -6.8178 -4963.9060 -963.8210 -327.6766 35.9577 71.4510 92.1856 -22.9656 -9.8557 -7.0548 -986.7984 -1047.9870 -231.1131 4.7948 -1.3570 -2.9026 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-C204-26 UVIQOSKI 2022-06-16T00:00:00.000 0 cis-6-t-new wfx 0 3 Version=ES64L-G16RevC.01 State=3-A HF=-1576.2366855 S2=2.022785 S2-1=0. S2A=2.000302 RMSD=1.719e-09 Dipole=1.1631506,-1.982115,1.1821779 Quadrupole=2.3328765,-5.78799,3.4551135,-0.2053523,-7.7424257,-2.2286689 PG=C01 [X(C6H7Cl2Mo1N1O4)] 0 2.8359421635 0.3221102692 -1.1129576316 0 1.9534920364 -0.7884218359 -0.1216451821 0 0.3105411542 1.1800969556 -0.5254808755 0 1.5721692503 2.937945675 -1.4068374513 0 -0.5237158408 0.5710510205 -1.8067949989 0 2.1322969145 0.1952746682 -0.4604836103 0 -1.162220803 2.6358836318 0.5208734011 0 0.0446311595 -3.7114399952 4.0204697512 0 0.4847963842 -3.1101693972 2.8472105843 0 -0.0199901612 -1.8433940179 2.5003439818 0 -0.9572181333 -1.1862380642 3.3179673817 0 -1.3787761744 -1.8090903948 4.4878951213 0 -0.8844864175 -3.0679543345 4.8458375398 0 0.4320762009 -4.6955049937 4.2950177979 0 1.2078747546 -3.5948668323 2.1917019359 0 -1.3361346246 -0.2071734916 3.026555066 0 -2.1049789828 -1.3037792363 5.129001849 0 -1.2234277157 -3.5477743648 5.7668218576 0 0.4305104999 -1.2434399746 1.3220826435 0 -0.068262764 -0.0503345565 1.0251726254 0 1.2535829391 -1.8187307207 0.541470633