Gaussian 16 4-Jul-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 22 22 62 62 252 (5D, 7F) def2SVP 60 C1[X(C6H9Cl2MoNO3)] UB3PW91 def2SVP Stability #UB3PW91/Def2SVP stable=opt SCF=(tight,conver=12) gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) POP=None 300.91509999999994 0 1 AuxInfo=1/1/N:3,2,4,1,5,6,7;12;13;9;11;8;10/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:22C3C3C3C3C3C3N2OMoO1O3ClClHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s6;;s8;s9;s9;s9;s9;s11;s11;s4;s5;s1;s2;s3;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; g16.exe /opt/cesga/2020/software/Core/g16/c1/l1.exe "/mnt/lustre/scratch/nvme/SLURM/3359861/uviqoonf.POYVdSm0d2/Gau-3292480.inp" -scrdir="/mnt/lustre/scratch/nvme/SLURM/3359861/uviqoonf.POYVdSm0d2/" NProcShared=64 Chk=min-ts-new-fo.chk #UB3PW91/Def2SVP stable=opt SCF=(tight,conver=12) gfinput Integral(Sup 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=10,25=1,30=1,70=2201,72=158,74=-6,75=-7,116=2/1,2,3 4//1 5/5=2,6=12,32=2,38=5,53=158/2 8/6=1,10=90,11=11/1 9/8=-3,42=1,46=1/14 5/5=2,6=12,8=3,17=40,32=2,38=5,53=158/8(-2) 99/5=1,9=1/99 min-ts-new-fo stability 269 A 252 A 452 269 1054.9147135907 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:3,2,4,1,5,6,7;12;13;9;11;8;10/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:22C3C3C3C3C3C3N2OMoO1O3ClClHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s6;;s8;s9;s9;s9;s9;s11;s11;s4;s5;s1;s2;s3;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.382265 0.000000 2.418632 1.406221 0.000000 2.812102 2.438343 1.405698 0.000000 2.459950 2.812396 2.418449 1.382183 0.000000 1.434509 2.446369 2.821259 2.446515 1.435134 0.000000 2.435050 3.678742 4.152038 3.642857 2.380275 1.331532 0.000000 4.817056 5.847397 5.877413 4.873155 3.559100 3.475698 2.604993 0.000000 6.106613 7.229536 7.416049 6.522431 5.242058 4.939729 3.910568 1.843571 0.000000 6.973623 8.208371 8.496380 7.615445 6.258294 5.822319 4.600716 2.820258 1.656908 0.000000 7.513666 8.564458 8.796172 8.016404 6.876279 6.546934 5.650907 3.867350 2.189615 3.086058 0.000000 7.615800 8.500285 8.314497 7.176572 6.087899 6.317380 5.586365 3.033225 2.372732 3.259714 2.923933 0.000000 4.993375 6.193576 6.766764 6.296422 5.121289 4.295237 3.335225 3.028733 2.380193 3.252886 2.942401 4.535025 0.000000 7.381140 8.416337 8.747984 8.102528 7.017586 6.569268 5.731650 4.330982 2.789009 3.728783 0.970263 3.790218 2.701783 0.000000 8.109809 9.075233 9.182234 8.332190 7.260498 7.098559 6.297112 4.311809 2.773738 3.723116 0.970940 2.660399 3.802411 1.593043 0.000000 3.904724 3.426249 2.167154 1.092717 2.146833 3.438034 4.524518 5.327015 7.002762 8.132024 8.471548 7.311928 7.054188 8.627952 8.679056 0.000000 3.441951 3.904227 3.419004 2.163639 1.092159 2.172997 2.593784 2.900468 4.675701 5.670642 6.411125 5.242129 5.047689 6.692123 6.720701 2.497335 0.000000 1.093616 2.157024 3.415773 3.905622 3.448493 2.181703 2.695295 5.206257 6.270046 7.001668 7.579648 8.034717 4.829965 7.361053 8.268320 4.998284 4.339600 0.000000 2.147357 1.092816 2.167636 3.426213 3.905111 3.438068 4.575992 6.848584 8.141646 9.098014 9.374573 9.501012 6.890816 9.145108 9.912824 4.324627 4.997011 2.486387 0.000000 3.404748 2.167820 1.092644 2.168459 3.405218 3.913902 5.244619 6.893751 8.433623 9.554930 9.747510 9.204912 7.787859 9.681190 10.086063 2.493732 4.320776 4.314480 2.492487 0.000000 2.521295 3.893674 4.661798 4.408130 3.266042 1.963625 1.023363 3.256750 4.188978 4.709188 5.765741 6.151360 3.106314 5.728890 6.518503 5.371898 3.603759 2.337769 4.613581 5.738502 0.000000 3.865755 4.972530 5.145846 4.280727 2.913176 2.552126 1.576158 1.033246 2.544867 3.363906 4.495692 4.048773 2.900613 4.790004 5.053758 4.902066 2.507536 4.215638 5.948614 6.204126 2.272411 0.000000 C6H9Cl2MoNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:3,2,4,1,5,6,7;12;13;9;11;8;10/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:22C3C3C3C3C3C3N2OMoO1O3ClClHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s6;;s8;s9;s9;s9;s9;s11;s11;s4;s5;s1;s2;s3;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.9152085 0.1939768 0.1756417 31 -1502.34087290 -0.0000 9 -1502.37048641 1.0213 1.0213 PT26568.400S Tue Jul 4 06:11:33 2023 GINC-C204-4 UVIQOONF 2023-07-04T00:00:00.000 0 min-ts-new-fo stability 0 1 Version=ES64L-G16RevC.01 HF=-1502.3704864 S2=1.021251 S2-1=0. S2A=0.358625 RMSD=5.423e-13 PG=C01 [X(C6H9Cl2Mo1N1O3)] 0 4.280486 1.19628 0.013804 0 5.443315 0.721305 -0.563156 0 5.604341 -0.654377 -0.80611 0 4.583265 -1.558203 -0.464804 0 3.412589 -1.103373 0.112324 0 3.22326 0.295308 0.372046 0 2.082258 0.692178 0.932033 0 -0.081858 -0.735545 0.678658 0 -1.706833 0.016624 0.239965 0 -2.453356 0.434465 1.658928 0 -3.083486 0.606816 -1.357193 0 -2.57217 -2.10267 -0.384247 0 -0.619345 1.987654 -0.533166 0 -2.836748 1.344926 -1.93661 0 -3.498905 -0.102619 -1.873771 0 4.715902 -2.625493 -0.658012 0 2.604444 -1.787701 0.379548 0 4.146116 2.264981 0.203064 0 6.241272 1.417392 -0.833292 0 6.526655 -1.021143 -1.262937 0 2.039166 1.707921 1.049002 0 0.757638 -0.158079 0.850056 Gaussian 16 GINC-C204-4 UVIQOONF min-ts-new-fo opt ES64L-G16RevC.01 4-Jul-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 60 60 C1[X(C6H9Cl2MoNO3)] C1[X(C6H9Cl2MoNO3)] UB3PW91 def2SVP Freq #UB3PW91/Def2SVP OPT=(calcall,maxstep=8) SCF=(tight,qc,conver=12) gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) geom=checkguess=read POP=None 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:3,2,4,1,5,6,7;12;13;9;11;8;10/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:22C3C3C3C3C3C3N2OMoO1O3ClClHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s6;;s8;s9;s9;s9;s9;s11;s11;s4;s5;s1;s2;s3;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=min-ts-new-fo.chk #UB3PW91/Def2SVP OPT=(calcall,maxstep=8) SCF=(tight,qc,conver=12) gfin 1/8=8,10=4,18=20,19=15,26=6,29=2,38=1/1,3 2/9=110,12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,71=2,72=158,74=-6,75=-7,116=2,140=1/1,2,3 4/5=1/1 5/5=2,6=12,8=3,32=2,38=6,53=158/8 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 7/10=1,25=1/1,2,3,16 1/8=8,10=4,18=20,19=15,26=6/3(3) 2/9=110/2 7/8=1,9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=43,7=101,11=2,14=-2,25=1,30=1,70=2205,71=2,72=158,74=-6,75=-7,116=2,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=12,8=3,32=2,38=5,53=158/8 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 7/10=1,25=1/1,2,3,16 1/8=8,10=4,18=20,19=15,26=6/3(-8) 2/9=110/2 7/8=1,9=1,25=1,44=-1/16 99//99 min-ts-new-fo opt Structure from the checkpoint file: "min-ts-new-fo.chk" Charge = 0 Multiplicity = 1 Z-Matrix found in chk file. C,0,4.280486,1.19628,0.013804 C,0,5.443315,0.721305,-0.563156 C,0,5.604341,-0.654377,-0.80611 C,0,4.583265,-1.558203,-0.464804 C,0,3.412589,-1.103373,0.112324 C,0,3.22326,0.295308,0.372046 N,0,2.082258,0.692178,0.932033 O,0,-0.081858,-0.735545,0.678658 Mo,0,-1.706833,0.016624,0.239965 O,0,-2.453356,0.434465,1.658928 O,0,-3.083486,0.606816,-1.357193 Cl,0,-2.57217,-2.10267,-0.384247 Cl,0,-0.619345,1.987654,-0.533166 H,0,-2.836748,1.344926,-1.93661 H,0,-3.498905,-0.102619,-1.873771 H,0,4.715902,-2.625493,-0.658012 H,0,2.604444,-1.787701,0.379548 H,0,4.146116,2.264981,0.203064 H,0,6.241272,1.417392,-0.833292 H,0,6.526655,-1.021143,-1.262937 H,0,2.039166,1.707921,1.049002 H,0,0.757638,-0.158079,0.850056 Recover connectivity data from disk. Add virtual bond connecting atoms H22 and N7 Dist= 2.98D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 9 9 11 11 2 6 18 3 19 4 20 5 16 6 17 7 21 22 9 22 10 11 12 13 14 15 1.3823 1.4345 1.0936 1.4062 1.0928 1.4057 1.0926 1.3822 1.0927 1.4351 1.0922 1.3315 1.0234 1.5762 1.8436 1.0332 1.6569 2.1896 2.3727 2.3802 0.9703 0.9709 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 21 9 8 8 8 8 10 10 10 11 11 12 9 9 14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 9 9 9 9 9 9 9 11 11 11 6 18 18 3 19 19 4 20 20 5 16 16 6 17 17 5 7 7 21 22 22 22 10 11 12 13 11 12 13 12 13 13 14 15 15 120.5585 120.7564 118.6848 120.3051 119.9055 119.7894 120.2572 119.8197 119.9231 120.3334 119.7958 119.8708 120.5314 121.5134 117.9545 118.0145 123.3235 118.662 112.3329 122.5134 120.397 121.8432 107.2314 146.8996 91.1255 90.7126 105.8684 106.6321 105.9736 79.6047 80.0446 145.1671 118.735 117.3959 110.2994 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A36 A37 7 7 22 22 8 8 13 13 -1 -2 178.4709 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.3553 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 6 6 18 18 2 2 18 18 1 1 19 19 2 2 20 20 3 3 16 16 4 4 17 17 1 1 5 5 6 21 22 22 22 22 8 8 10 10 12 12 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 9 9 11 11 11 11 11 11 11 11 3 19 3 19 5 7 5 7 4 20 4 20 5 16 5 16 6 17 6 17 1 7 1 7 21 22 21 22 9 9 10 11 12 13 14 15 14 15 14 15 14 15 -0.0174 179.9038 -179.8002 0.1209 -0.0366 179.8836 179.7507 -0.3291 0.0383 179.9757 -179.8829 0.0544 -0.003 179.9292 -179.9402 -0.0081 -0.0526 179.6216 -179.9847 -0.3105 0.0717 -179.8523 -179.6138 0.4622 1.6957 157.2753 -178.3846 -22.805 -134.003 17.0633 -84.822 94.8478 167.3701 22.1562 -68.6405 68.2272 111.0316 -112.1007 -144.4682 -7.6005 7.1111 143.9787 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00287 0.00321 0.00340 0.00694 0.01116 0.01382 0.01619 0.01698 0.01725 0.01810 0.02108 0.02293 0.02340 0.02657 0.02702 0.02778 0.02891 0.03254 0.04217 0.04647 0.04730 0.05521 0.06110 0.07850 0.08654 0.09580 0.10210 0.10693 0.11038 0.11186 0.11631 0.12099 0.12246 0.12358 0.14387 0.17124 0.18873 0.19387 0.19452 0.20419 0.23499 0.29696 0.30809 0.31493 0.35976 0.36217 0.36250 0.36418 0.36450 0.36587 0.38437 0.42366 0.43621 0.44317 0.46213 0.51513 0.52269 0.52295 0.55830 0.58799 -1.46754755e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2.61215 2.71257 2.06671 2.65768 2.06516 2.65660 2.06481 2.61189 2.06493 2.71300 2.06398 2.51506 1.93403 3.03043 3.48837 1.94355 3.13114 4.13640 4.48603 4.49683 1.83354 1.83509 2.10446 2.10669 2.07203 2.09999 2.09274 2.09046 2.09867 2.09144 2.09308 2.10035 2.09091 2.09193 2.10435 2.12167 2.05717 2.05855 2.15407 2.07056 1.96156 2.17247 2.11340 2.13837 1.87418 2.55997 1.59200 1.58486 1.84904 1.85845 1.85150 1.38457 1.39675 2.53258 2.07235 2.04303 1.92633 3.15814 3.03897 0.00215 -3.14098 -3.13915 0.00091 -0.00327 3.13481 3.13803 -0.00707 0.00032 3.14100 -3.13974 0.00095 -0.00161 3.14032 3.14089 -0.00036 0.00040 3.13854 -3.14153 -0.00339 0.00199 -3.13626 -3.13627 0.00866 0.02775 2.88652 -3.11738 -0.25861 -2.48680 0.31627 -1.53951 1.60299 2.86401 0.33045 -1.19541 1.18764 1.94709 -1.95305 -2.51632 -0.13327 0.13155 2.51460 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00003 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00003 -0.00000 0.00001 -0.00000 0.00008 0.00003 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00015 -0.00019 -0.00004 -0.00003 -0.00000 0.00004 0.00005 0.00004 0.00004 -0.00002 -0.00007 -0.00003 -0.00006 0.00001 -0.00007 -0.00000 -0.00023 0.00009 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00014 0.00002 -0.00013 0.00016 0.00000 0.00003 0.00005 -0.00002 0.00003 0.00006 -0.00002 0.00007 -0.00001 0.00010 0.00002 0.00010 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00001 0.00002 -0.00002 -0.00002 0.00003 -0.00010 -0.00003 -0.00002 0.00008 -0.00002 -0.00002 -0.00000 0.00002 0.00005 0.00001 -0.00002 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 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00000 0.00003 0.00003 -0.00002 -0.00004 -0.00005 -0.00000 -0.00001 -0.00004 -0.00005 0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00000 0.00002 -0.00000 0.00007 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00016 -0.00021 -0.00006 -0.00001 -0.00011 0.00001 0.00003 0.00011 0.00002 -0.00003 -0.00008 -0.00002 -0.00001 0.00002 -0.00010 0.00000 -0.00025 0.00010 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00013 0.00001 -0.00013 0.00016 0.00002 0.00003 0.00008 0.00001 0.00001 0.00002 -0.00007 0.00007 -0.00002 0.00006 -0.00003 0.00012 0.00003 2.61215 2.71256 2.06671 2.65768 2.06515 2.65660 2.06481 2.61189 2.06493 2.71300 2.06398 2.51506 1.93403 3.03040 3.48837 1.94357 3.13114 4.13647 4.48605 4.49683 1.83354 1.83510 2.10446 2.10670 2.07203 2.09999 2.09274 2.09046 2.09867 2.09144 2.09308 2.10035 2.09091 2.09193 2.10435 2.12166 2.05717 2.05855 2.15406 2.07057 1.96158 2.17264 2.11319 2.13831 1.87417 2.55986 1.59201 1.58489 1.84915 1.85847 1.85147 1.38449 1.39673 2.53257 2.07237 2.04293 1.92634 3.15789 3.03907 0.00215 -3.14098 -3.13914 0.00092 -0.00327 3.13482 3.13802 -0.00707 0.00032 3.14100 -3.13974 0.00095 -0.00161 3.14032 3.14090 -0.00036 0.00040 3.13854 -3.14153 -0.00339 0.00199 -3.13627 -3.13628 0.00865 0.02775 2.88638 -3.11737 -0.25874 -2.48664 0.31629 -1.53948 1.60307 2.86402 0.33046 -1.19539 1.18757 1.94716 -1.95307 -2.51626 -0.13331 0.13167 2.51462 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.001352 0.000425 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.979340e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 9 9 11 11 2 6 18 3 19 4 20 5 16 6 17 7 21 22 9 22 10 11 12 13 14 15 1.3823 1.4354 1.0937 1.4064 1.0928 1.4058 1.0927 1.3822 1.0927 1.4357 1.0922 1.3309 1.0234 1.6036 1.846 1.0285 1.6569 2.1889 2.3739 2.3796 0.9703 0.9711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 21 9 8 8 8 8 10 10 10 11 11 12 9 9 14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 9 9 9 9 9 9 9 11 11 11 6 18 18 3 19 19 4 20 20 5 16 16 6 17 17 5 7 7 21 22 22 22 10 11 12 13 11 12 13 12 13 13 14 15 15 120.5767 120.7045 118.7188 120.3205 119.905 119.7744 120.2448 119.8307 119.9245 120.3414 119.8001 119.8585 120.5702 121.5625 117.867 117.946 123.4191 118.6346 112.3888 124.4736 121.0889 122.5193 107.3825 146.6753 91.2149 90.8056 105.9422 106.4811 106.0831 79.3298 80.0279 145.106 118.7367 117.0568 110.3707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A36 7 22 8 13 -1 180.9482 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 6 6 18 18 2 2 18 18 1 1 19 19 2 2 20 20 3 3 16 16 4 4 17 17 1 1 5 5 6 21 22 22 22 22 8 8 10 10 12 12 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 9 9 11 11 11 11 11 11 11 3 19 3 19 5 7 5 7 4 20 4 20 5 16 5 16 6 17 6 17 1 7 1 7 21 22 21 22 9 9 10 11 12 13 14 15 14 15 14 15 14 0.1232 -179.9648 -179.8598 0.0522 -0.1873 179.6115 179.7961 -0.4052 0.0183 179.9663 -179.8939 0.0542 -0.0921 179.9272 179.96 -0.0208 0.0229 179.8249 -179.9964 -0.1943 0.114 -179.6946 -179.6952 0.4962 1.5899 165.3851 -178.6126 -14.8174 -142.4833 18.1209 -88.2075 91.8445 164.0956 18.9332 -68.4918 68.0469 111.5598 -111.9015 -144.1746 -7.6359 7.5371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 269 A 252 A 252 452 269 62 62 1054.9147135907 22 22 22 1.00e+00 60 F 0.000000 1.382265 0.000000 2.418632 1.406221 0.000000 2.812102 2.438343 1.405698 0.000000 2.459950 2.812396 2.418449 1.382183 0.000000 1.434509 2.446369 2.821259 2.446515 1.435134 0.000000 2.435050 3.678742 4.152038 3.642857 2.380275 1.331532 0.000000 4.817056 5.847397 5.877413 4.873155 3.559100 3.475698 2.604993 0.000000 6.106613 7.229536 7.416049 6.522431 5.242058 4.939729 3.910568 1.843571 0.000000 6.973623 8.208371 8.496380 7.615445 6.258294 5.822319 4.600716 2.820258 1.656908 0.000000 7.513666 8.564458 8.796172 8.016404 6.876279 6.546934 5.650907 3.867350 2.189615 3.086058 0.000000 7.615800 8.500285 8.314497 7.176572 6.087899 6.317380 5.586365 3.033225 2.372732 3.259714 2.923933 0.000000 4.993375 6.193576 6.766764 6.296422 5.121289 4.295237 3.335225 3.028733 2.380193 3.252886 2.942401 4.535025 0.000000 7.381140 8.416337 8.747984 8.102528 7.017586 6.569268 5.731650 4.330982 2.789009 3.728783 0.970263 3.790218 2.701783 0.000000 8.109809 9.075233 9.182234 8.332190 7.260498 7.098559 6.297112 4.311809 2.773738 3.723116 0.970940 2.660399 3.802411 1.593043 0.000000 3.904724 3.426249 2.167154 1.092717 2.146833 3.438034 4.524518 5.327015 7.002762 8.132024 8.471548 7.311928 7.054188 8.627952 8.679056 0.000000 3.441951 3.904227 3.419004 2.163639 1.092159 2.172997 2.593784 2.900468 4.675701 5.670642 6.411125 5.242129 5.047689 6.692123 6.720701 2.497335 0.000000 1.093616 2.157024 3.415773 3.905622 3.448493 2.181703 2.695295 5.206257 6.270046 7.001668 7.579648 8.034717 4.829965 7.361053 8.268320 4.998284 4.339600 0.000000 2.147357 1.092816 2.167636 3.426213 3.905111 3.438068 4.575992 6.848584 8.141646 9.098014 9.374573 9.501012 6.890816 9.145108 9.912824 4.324627 4.997011 2.486387 0.000000 3.404748 2.167820 1.092644 2.168459 3.405218 3.913902 5.244619 6.893751 8.433623 9.554930 9.747510 9.204912 7.787859 9.681190 10.086063 2.493732 4.320776 4.314480 2.492487 0.000000 2.521295 3.893674 4.661798 4.408130 3.266042 1.963625 1.023363 3.256750 4.188978 4.709188 5.765741 6.151360 3.106314 5.728890 6.518503 5.371898 3.603759 2.337769 4.613581 5.738502 0.000000 3.865755 4.972530 5.145846 4.280727 2.913176 2.552126 1.576158 1.033246 2.544867 3.363906 4.495692 4.048773 2.900613 4.790004 5.053758 4.902066 2.507536 4.215638 5.948614 6.204126 2.272411 0.000000 C6H9Cl2MoNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:3,2,4,1,5,6,7;12;13;9;11;8;10/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:22C3C3C3C3C3C3N2OMoO1O3ClClHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s6;;s8;s9;s9;s9;s9;s11;s11;s4;s5;s1;s2;s3;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.9152085 0.1939768 0.1756417 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:3,2,4,1,5,6,7;12;13;9;11;8;10/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:22C3C3C3C3C3C3N2OMoO1O3ClClHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s6;;s8;s9;s9;s9;s9;s11;s11;s4;s5;s1;s2;s3;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.382288 0.000000 2.418980 1.406383 0.000000 2.812396 2.438432 1.405813 0.000000 2.460308 2.812486 2.418618 1.382150 0.000000 1.435431 2.447417 2.822559 2.447419 1.435660 0.000000 2.436425 3.679726 4.152669 3.642723 2.379871 1.330913 0.000000 4.893066 5.929621 5.948402 4.921230 3.592390 3.526739 2.628745 0.000000 6.273480 7.413122 7.573267 6.627716 5.313797 5.046783 3.967559 1.845966 0.000000 7.117289 8.346987 8.598060 7.674020 6.307220 5.920974 4.693665 2.824983 1.656928 0.000000 7.754829 8.852557 9.052935 8.188096 6.980390 6.686062 5.697779 3.866687 2.188890 3.086907 0.000000 7.723911 8.623454 8.412076 7.224361 6.107009 6.372191 5.607331 3.037900 2.373903 3.257702 2.915895 0.000000 5.288057 6.529446 7.072535 6.524281 5.282438 4.486935 3.406454 3.032111 2.379619 3.254625 2.941062 4.534835 0.000000 7.660850 8.757766 9.057889 8.314606 7.146303 6.729060 5.776188 4.329121 2.788343 3.732747 0.970270 3.780797 2.701039 0.000000 8.332022 9.347976 9.425576 8.488479 7.346367 7.218312 6.326356 4.305223 2.769119 3.719640 0.971089 2.644189 3.800684 1.593862 0.000000 3.905019 3.426412 2.167302 1.092716 2.146672 3.438752 4.524008 5.361672 7.082949 8.160475 8.615054 7.333758 7.256488 8.812742 8.807792 0.000000 3.442015 3.904359 3.419527 2.164163 1.092212 2.172538 2.591931 2.892897 4.676916 5.667804 6.415833 5.196087 5.112645 6.711259 6.705855 2.497924 0.000000 1.093656 2.156533 3.415772 3.905970 3.449320 2.182939 2.698236 5.287518 6.454057 7.176474 7.841579 8.161380 5.138238 7.660143 8.510318 4.998630 4.340182 0.000000 2.147388 1.092833 2.167636 3.426253 3.905217 3.439122 4.577295 6.939701 8.350661 9.258785 9.711183 9.649585 7.265104 9.544009 10.235823 4.324746 4.997164 2.485577 0.000000 3.405111 2.168091 1.092653 2.168584 3.405364 3.915211 5.245251 6.967682 8.601206 9.656894 10.033042 9.312668 8.116094 10.028073 10.361007 2.493944 4.321394 4.314342 2.492596 0.000000 2.524074 3.896354 4.663967 4.409148 3.266397 1.963772 1.023444 3.295208 4.280153 4.848084 5.852210 6.204983 3.206016 5.810686 6.586936 5.372476 3.602301 2.342491 4.616799 5.740807 0.000000 3.927401 5.036370 5.201817 4.321802 2.946131 2.599829 1.603634 1.028484 2.550809 3.397227 4.487750 4.042580 2.902769 4.777881 5.035318 4.933165 2.511181 4.279032 6.016759 6.260827 2.305219 0.000000 C6H9Cl2MoNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:3,2,4,1,5,6,7;12;13;9;11;8;10/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:22C3C3C3C3C3C3N2OMoO1O3ClClHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s6;;s8;s9;s9;s9;s9;s11;s11;s4;s5;s1;s2;s3;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.9193454 0.1871352 0.1686356 1.0213 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=1086586080. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.41D-14 1.45D-09 XBig12= 6.63D+02 1.50D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 1.76D+02 3.01D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 1.12D+01 5.35D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 1.56D-01 1.09D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 2.44D-03 8.49D-03. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 1.82D-05 5.69D-04. 59 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 8.83D-08 4.28D-05. 31 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 4.09D-10 2.09D-06. 4 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 1.81D-12 1.32D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 9.46D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 493 with 69 vectors. Isotropic polarizability for W= 0.000000 180.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 6 6 6 6 7 8 42 8 8 17 17 1 1 1 1 1 1 1 1 1 0.000176458 -0.000013030 0.000081647 0.000181791 -0.000014754 0.000097260 0.000120225 -0.000008984 0.000018690 0.000062863 0.000020237 -0.000094082 0.000051809 0.000037387 -0.000127797 0.000101758 0.000031832 -0.000045020 0.000099373 0.000043467 -0.000119493 0.000052004 -0.000122169 -0.000273971 -0.000128768 -0.000029129 0.000434732 -0.000129692 0.000023180 -0.000044420 -0.000457057 -0.000000166 0.000116469 -0.000161118 0.000119007 -0.000245308 -0.000073967 -0.000096455 0.000206900 0.000006752 0.000017462 0.000020708 0.000011432 -0.000055509 -0.000012458 -0.000001737 0.000001916 -0.000010723 0.000011277 0.000023898 -0.000036851 0.000011897 -0.000004238 0.000011232 0.000022003 -0.000007474 0.000019343 0.000011756 -0.000004130 0.000004688 0.000021868 0.000027460 -0.000003910 0.000009072 0.000010192 0.000002363 0.000457057 0.000115245 1.0309 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=1086586080. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.41D-14 1.45D-09 XBig12= 5.95D+02 1.24D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 1.76D+02 3.12D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 1.41D+01 5.24D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 1.50D-01 1.09D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 2.43D-03 8.52D-03. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 1.80D-05 6.31D-04. 58 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 9.83D-08 4.19D-05. 31 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 3.97D-10 1.96D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 1.85D-12 1.63D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 9.39D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 491 with 69 vectors. Isotropic polarizability for W= 0.000000 175.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0350 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=1086586080. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.41D-14 1.45D-09 XBig12= 5.67D+02 1.10D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 1.79D+02 3.09D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 1.20D+01 4.93D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 1.49D-01 1.09D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 2.44D-03 8.41D-03. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 1.74D-05 6.13D-04. 59 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 9.33D-08 3.84D-05. 31 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 3.89D-10 2.14D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 1.79D-12 1.43D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 9.43D-15 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 492 with 69 vectors. Isotropic polarizability for W= 0.000000 173.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0353 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=1086586080. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.41D-14 1.45D-09 XBig12= 5.65D+02 1.08D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 1.78D+02 3.09D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 1.19D+01 4.85D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 1.47D-01 1.09D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 2.43D-03 8.57D-03. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 1.74D-05 6.16D-04. 59 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 9.31D-08 3.81D-05. 31 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 3.88D-10 2.13D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 1.79D-12 1.42D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 9.42D-15 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 492 with 69 vectors. Isotropic polarizability for W= 0.000000 173.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0353 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=1086586080. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.41D-14 1.45D-09 XBig12= 5.66D+02 1.09D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 1.78D+02 3.09D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 1.17D+01 4.80D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 1.48D-01 1.09D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 2.43D-03 8.66D-03. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 1.74D-05 6.11D-04. 58 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 9.17D-08 3.83D-05. 31 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 3.90D-10 2.15D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 1.84D-12 1.43D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 9.57D-15 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 491 with 69 vectors. Isotropic polarizability for W= 0.000000 173.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 5 -1502.37074227 1.0353 1.0353 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=1086586080. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.41D-14 1.45D-09 XBig12= 5.65D+02 1.09D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 1.78D+02 3.09D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 1.16D+01 4.76D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 1.48D-01 1.09D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 2.44D-03 8.68D-03. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 1.74D-05 6.10D-04. 58 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 9.06D-08 3.84D-05. 31 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 3.91D-10 2.15D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 1.84D-12 1.42D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 9.60D-15 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 491 with 69 vectors. Isotropic polarizability for W= 0.000000 173.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT104922.300S Tue Jul 4 06:44:14 2023 0.0025 0.0029 0.0030 5.9836 9.0112 16.5594 30.9106 38.9920 65.6468 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.2826 32.3530 46.4731 70.8458 77.0804 114.3555 123.1116 152.2316 160.7866 180.3867 210.5604 218.1667 276.0781 283.0034 307.5125 328.2847 347.0393 377.3658 392.5112 411.6958 458.2907 493.4886 538.7102 613.2777 635.8530 674.5814 697.5012 779.6021 794.5468 834.2961 841.0736 929.6798 985.0675 989.5907 1001.5429 1018.5868 1031.8438 1059.7458 1089.9107 1128.4590 1160.7853 1167.6118 1256.1547 1342.9466 1375.1766 1395.1209 1485.6696 1490.5412 1524.6784 1585.7656 1615.5271 2623.4591 3192.3204 3201.1954 3208.6776 3217.3100 3223.3794 3517.7031 3742.0349 3850.3579 4.3346 6.4374 6.6945 9.0590 7.1186 9.8443 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AuxInfo=1/1/N:3,2,4,1,5,6,7;12;13;9;11;8;10/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:22C3C3C3C3C3C3N2OMoO1O3ClClHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s6;;s8;s9;s9;s9;s9;s11;s11;s4;s5;s1;s2;s3;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 4-Jul-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 60 C1[X(C6H9Cl2MoNO3)] UB3PW91 def2SVP Stability #UB3PW91/Def2SVP Stable SCF=(tight,qc,conver=12) gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) geom=check guess=read POP=None 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:3,2,4,1,5,6,7;12;13;9;11;8;10/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:22C3C3C3C3C3C3N2OMoO1O3ClClHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s6;;s8;s9;s9;s9;s9;s11;s11;s4;s5;s1;s2;s3;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=min-ts-new-fo.chk #UB3PW91/Def2SVP Stable SCF=(tight,qc,conver=12) gfinput Integral(Supe 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,72=158,74=-6,75=-7,116=2/1,2,3 4/5=1/1 5/5=2,6=12,8=3,32=2,38=6,53=158/8 8/6=1,10=90,11=11/1 9/8=-1,42=1/14 99/5=1,9=1/99 min-ts-new-fo wfn stability Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "min-ts-new-fo.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 269 A 252 A 252 452 269 62 62 1047.9526774612 22 22 22 1.00e+00 60 F 0.000000 1.382288 0.000000 2.418980 1.406383 0.000000 2.812396 2.438432 1.405813 0.000000 2.460308 2.812486 2.418618 1.382150 0.000000 1.435431 2.447417 2.822559 2.447419 1.435660 0.000000 2.436425 3.679726 4.152669 3.642723 2.379871 1.330913 0.000000 4.893066 5.929621 5.948402 4.921230 3.592390 3.526739 2.628745 0.000000 6.273480 7.413122 7.573267 6.627716 5.313797 5.046783 3.967559 1.845966 0.000000 7.117289 8.346987 8.598060 7.674020 6.307220 5.920974 4.693665 2.824983 1.656928 0.000000 7.754829 8.852557 9.052935 8.188096 6.980390 6.686062 5.697779 3.866687 2.188890 3.086907 0.000000 7.723911 8.623454 8.412076 7.224361 6.107009 6.372191 5.607331 3.037900 2.373903 3.257702 2.915895 0.000000 5.288057 6.529446 7.072535 6.524281 5.282438 4.486935 3.406454 3.032111 2.379619 3.254625 2.941062 4.534835 0.000000 7.660850 8.757766 9.057889 8.314606 7.146303 6.729060 5.776188 4.329121 2.788343 3.732747 0.970270 3.780797 2.701039 0.000000 8.332022 9.347976 9.425576 8.488479 7.346367 7.218312 6.326356 4.305223 2.769119 3.719640 0.971089 2.644189 3.800684 1.593862 0.000000 3.905019 3.426412 2.167302 1.092716 2.146672 3.438752 4.524008 5.361672 7.082949 8.160475 8.615054 7.333758 7.256488 8.812742 8.807792 0.000000 3.442015 3.904359 3.419527 2.164163 1.092212 2.172538 2.591931 2.892897 4.676916 5.667804 6.415833 5.196087 5.112645 6.711259 6.705855 2.497924 0.000000 1.093656 2.156533 3.415772 3.905970 3.449320 2.182939 2.698236 5.287518 6.454057 7.176474 7.841579 8.161380 5.138238 7.660143 8.510318 4.998630 4.340182 0.000000 2.147388 1.092833 2.167636 3.426253 3.905217 3.439122 4.577295 6.939701 8.350661 9.258785 9.711183 9.649585 7.265104 9.544009 10.235823 4.324746 4.997164 2.485577 0.000000 3.405111 2.168091 1.092653 2.168584 3.405364 3.915211 5.245251 6.967682 8.601206 9.656894 10.033042 9.312668 8.116094 10.028073 10.361007 2.493944 4.321394 4.314342 2.492596 0.000000 2.524074 3.896354 4.663967 4.409148 3.266397 1.963772 1.023444 3.295208 4.280153 4.848084 5.852210 6.204983 3.206016 5.810686 6.586936 5.372476 3.602301 2.342491 4.616799 5.740807 0.000000 3.927401 5.036370 5.201817 4.321802 2.946131 2.599829 1.603634 1.028484 2.550809 3.397227 4.487750 4.042580 2.902769 4.777881 5.035318 4.933165 2.511181 4.279032 6.016759 6.260827 2.305219 0.000000 C6H9Cl2MoNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:3,2,4,1,5,6,7;12;13;9;11;8;10/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:22C3C3C3C3C3C3N2OMoO1O3ClClHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s6;;s8;s9;s9;s9;s9;s11;s11;s4;s5;s1;s2;s3;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.9193454 0.1871352 0.1686356 1 -1502.37074227 1.0353 1.0353 PT4843.500S Tue Jul 4 06:45:34 2023 GINC-C204-4 UVIQOONF 2023-07-04T00:00:00.000 0 min-ts-new-fo wfn stability 0 1 Version=ES64L-G16RevC.01 HF=-1502.3707423 S2=1.035279 S2-1=0. S2A=0.376381 RMSD=4.096e-13 PG=C01 [X(C6H9Cl2Mo1N1O3)] 0 4.3799017164 1.194651299 0.0223887727 0 5.5723881888 0.6817491438 -0.4526142843 0 5.7034964286 -0.6961705606 -0.701734878 0 4.6218823224 -1.5637331674 -0.4698811479 0 3.421471797 -1.0712415127 0.0063607685 0 3.2607583047 0.3307153773 0.2705695127 0 2.0902643582 0.7622825742 0.734275688 0 -0.0998306491 -0.6857479686 0.6039327966 0 -1.7756277127 0.007148125 0.2586935889 0 -2.4803417658 0.3490351654 1.7187967716 0 -3.242234429 0.5739595324 -1.2641423238 0 -2.5799268969 -2.1289846182 -0.3935771285 0 -0.8127640448 2.0459516288 -0.5020688132 0 -3.0507684117 1.3338968765 -1.8362080045 0 -3.6439836375 -0.1443717585 -1.7795181742 0 4.7313833407 -2.63291838 -0.6670612802 0 2.5674948679 -1.7266973677 0.1908292116 0 4.2703006838 2.2654194408 0.2161080176 0 6.41761222 1.3494391056 -0.6371963328 0 6.6496120105 -1.0929342215 -1.0776787129 0 2.0737179413 1.7769473512 0.8670165714 0 0.733199367 -0.0917490647 0.7088393808 Gaussian 16 GINC-C204-4 UVIQOONF min-ts-new-fo frequency and population ES64L-G16RevC.01 4-Jul-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 60 C1[X(C6H9Cl2MoNO3)] UB3PW91 def2SVP Freq #UB3PW91/Def2SVP Freq=NoRaman SCF=(qc,conver=12,tight) gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) geom=check guess=readPOP=None 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:3,2,4,1,5,6,7;12;13;9;11;8;10/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:22C3C3C3C3C3C3N2OMoO1O3ClClHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s6;;s8;s9;s9;s9;s9;s11;s11;s4;s5;s1;s2;s3;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=min-ts-new-fo.chk #UB3PW91/Def2SVP Freq=NoRaman SCF=(qc,conver=12,tight) gfinput Integra 1/10=4,29=2,30=1,38=1/1,3 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,71=2,72=158,74=-6,75=-7,116=2,140=1/1,2,3 4/5=1/1 5/5=2,6=12,8=3,32=2,38=6,53=158,98=1/8 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 min-ts-new-fo frequency and population Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "min-ts-new-fo.chk" Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 9 9 11 11 2 6 18 3 19 4 20 5 16 6 17 7 21 22 9 22 10 11 12 13 14 15 1.3823 1.4354 1.0937 1.4064 1.0928 1.4058 1.0927 1.3822 1.0927 1.4357 1.0922 1.3309 1.0234 1.6036 1.846 1.0285 1.6569 2.1889 2.3739 2.3796 0.9703 0.9711 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 21 9 8 8 8 8 10 10 10 11 11 12 9 9 14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 9 9 9 9 9 9 9 11 11 11 6 18 18 3 19 19 4 20 20 5 16 16 6 17 17 5 7 7 21 22 22 22 10 11 12 13 11 12 13 12 13 13 14 15 15 120.5767 120.7045 118.7188 120.3205 119.905 119.7744 120.2448 119.8307 119.9245 120.3414 119.8001 119.8585 120.5702 121.5625 117.867 117.946 123.4191 118.6346 112.3888 124.4736 121.0889 122.5193 107.3825 146.6753 91.2149 90.8056 105.9422 106.4811 106.0831 79.3298 80.0279 145.106 118.7367 117.0568 110.3707 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A36 A37 7 7 22 22 8 8 13 13 -1 -2 180.9482 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.1204 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 6 6 18 18 2 2 18 18 1 1 19 19 2 2 20 20 3 3 16 16 4 4 17 17 1 1 5 5 6 21 22 22 22 22 8 8 10 10 12 12 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 9 9 11 11 11 11 11 11 11 11 3 19 3 19 5 7 5 7 4 20 4 20 5 16 5 16 6 17 6 17 1 7 1 7 21 22 21 22 9 9 10 11 12 13 14 15 14 15 14 15 14 15 0.1232 -179.9648 -179.8598 0.0522 -0.1873 179.6115 179.7961 -0.4052 0.0183 179.9663 -179.8939 0.0542 -0.0921 179.9272 179.96 -0.0208 0.0229 179.8249 -179.9964 -0.1943 0.114 -179.6946 -179.6952 0.4962 1.5899 165.3851 -178.6126 -14.8174 -142.4833 18.1209 -88.2075 91.8445 164.0956 18.9332 -68.4918 68.0469 111.5598 -111.9015 -144.1746 -7.6359 7.5371 144.0758 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00287 0.00321 0.00340 0.00694 0.01116 0.01382 0.01619 0.01698 0.01725 0.01810 0.02108 0.02293 0.02340 0.02657 0.02702 0.02778 0.02891 0.03254 0.04217 0.04647 0.04730 0.05521 0.06110 0.07850 0.08654 0.09580 0.10210 0.10693 0.11038 0.11186 0.11631 0.12099 0.12246 0.12358 0.14387 0.17124 0.18873 0.19387 0.19452 0.20419 0.23499 0.29696 0.30809 0.31493 0.35976 0.36217 0.36250 0.36418 0.36450 0.36587 0.38437 0.42366 0.43621 0.44317 0.46213 0.51513 0.52269 0.52295 0.55830 0.58799 Angle between quadratic step and forces= 60.36 degrees. 1 2 0.00047897 0.00000009 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2.61215 2.71257 2.06671 2.65768 2.06516 2.65660 2.06481 2.61189 2.06493 2.71300 2.06398 2.51506 1.93403 3.03043 3.48837 1.94355 3.13114 4.13640 4.48603 4.49683 1.83354 1.83509 2.10446 2.10669 2.07203 2.09999 2.09274 2.09046 2.09867 2.09144 2.09308 2.10035 2.09091 2.09193 2.10435 2.12167 2.05717 2.05855 2.15407 2.07056 1.96156 2.17247 2.11340 2.13837 1.87418 2.55997 1.59200 1.58486 1.84904 1.85845 1.85150 1.38457 1.39675 2.53258 2.07235 2.04303 1.92633 3.15814 3.03897 0.00215 -3.14098 -3.13915 0.00091 -0.00327 3.13481 3.13803 -0.00707 0.00032 3.14100 -3.13974 0.00095 -0.00161 3.14032 3.14089 -0.00036 0.00040 3.13854 -3.14153 -0.00339 0.00199 -3.13626 -3.13627 0.00866 0.02775 2.88652 -3.11738 -0.25861 -2.48680 0.31627 -1.53951 1.60299 2.86401 0.33045 -1.19541 1.18764 1.94709 -1.95305 -2.51632 -0.13327 0.13155 2.51460 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00003 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00000 0.00002 -0.00000 0.00007 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00017 -0.00024 -0.00007 -0.00000 -0.00012 0.00001 0.00003 0.00013 0.00003 -0.00003 -0.00009 -0.00001 -0.00002 0.00003 -0.00011 0.00001 -0.00027 0.00008 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00019 0.00001 -0.00018 0.00009 -0.00012 -0.00002 0.00004 -0.00005 -0.00004 0.00003 -0.00008 0.00008 -0.00002 0.00008 -0.00003 0.00013 0.00003 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00000 0.00002 -0.00000 0.00007 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00017 -0.00024 -0.00007 -0.00000 -0.00012 0.00001 0.00003 0.00013 0.00003 -0.00003 -0.00009 -0.00001 -0.00002 0.00003 -0.00011 0.00001 -0.00027 0.00008 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00019 0.00001 -0.00018 0.00009 -0.00012 -0.00002 0.00004 -0.00005 -0.00004 0.00003 -0.00008 0.00008 -0.00002 0.00008 -0.00003 0.00013 0.00003 2.61215 2.71257 2.06671 2.65768 2.06516 2.65660 2.06481 2.61189 2.06493 2.71300 2.06398 2.51506 1.93403 3.03039 3.48837 1.94357 3.13114 4.13647 4.48605 4.49683 1.83354 1.83510 2.10446 2.10670 2.07203 2.09999 2.09274 2.09046 2.09867 2.09144 2.09308 2.10035 2.09091 2.09193 2.10435 2.12166 2.05717 2.05855 2.15406 2.07057 1.96158 2.17265 2.11316 2.13830 1.87417 2.55984 1.59201 1.58489 1.84917 1.85847 1.85147 1.38448 1.39674 2.53256 2.07237 2.04291 1.92634 3.15787 3.03906 0.00215 -3.14098 -3.13914 0.00092 -0.00327 3.13482 3.13802 -0.00708 0.00032 3.14100 -3.13973 0.00095 -0.00161 3.14032 3.14090 -0.00036 0.00040 3.13854 -3.14153 -0.00339 0.00200 -3.13626 -3.13627 0.00865 0.02775 2.88632 -3.11737 -0.25880 -2.48671 0.31614 -1.53953 1.60303 2.86396 0.33041 -1.19538 1.18757 1.94717 -1.95307 -2.51625 -0.13330 0.13168 2.51462 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.001352 0.000479 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.039732e-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 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 9 9 11 11 2 6 18 3 19 4 20 5 16 6 17 7 21 22 9 22 10 11 12 13 14 15 1.3823 1.4354 1.0937 1.4064 1.0928 1.4058 1.0927 1.3822 1.0927 1.4357 1.0922 1.3309 1.0234 1.6036 1.846 1.0285 1.6569 2.1889 2.3739 2.3796 0.9703 0.9711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 21 9 8 8 8 8 10 10 10 11 11 12 9 9 14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 9 9 9 9 9 9 9 11 11 11 6 18 18 3 19 19 4 20 20 5 16 16 6 17 17 5 7 7 21 22 22 22 10 11 12 13 11 12 13 12 13 13 14 15 15 120.5767 120.7045 118.7188 120.3205 119.905 119.7744 120.2448 119.8307 119.9245 120.3414 119.8001 119.8585 120.5702 121.5625 117.867 117.946 123.4191 118.6346 112.3888 124.4736 121.0889 122.5193 107.3825 146.6753 91.2149 90.8056 105.9422 106.4811 106.0831 79.3298 80.0279 145.106 118.7367 117.0568 110.3707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A36 7 22 8 13 -1 180.9482 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 6 6 18 18 2 2 18 18 1 1 19 19 2 2 20 20 3 3 16 16 4 4 17 17 1 1 5 5 6 21 22 22 22 22 8 8 10 10 12 12 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 9 9 11 11 11 11 11 11 11 3 19 3 19 5 7 5 7 4 20 4 20 5 16 5 16 6 17 6 17 1 7 1 7 21 22 21 22 9 9 10 11 12 13 14 15 14 15 14 15 14 0.1232 -179.9648 -179.8598 0.0522 -0.1873 179.6115 179.7961 -0.4052 0.0183 179.9663 -179.8939 0.0542 -0.0921 179.9272 179.96 -0.0208 0.0229 179.8249 -179.9964 -0.1943 0.114 -179.6946 -179.6952 0.4962 1.5899 165.3851 -178.6126 -14.8174 -142.4833 18.1209 -88.2075 91.8445 164.0956 18.9332 -68.4918 68.0469 111.5598 -111.9015 -144.1746 -7.6359 7.5371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 269 A 252 A 252 452 269 62 62 1047.9526774612 22 22 22 1.00e+00 60 F 0.000000 1.382288 0.000000 2.418980 1.406383 0.000000 2.812396 2.438432 1.405813 0.000000 2.460308 2.812486 2.418618 1.382150 0.000000 1.435431 2.447417 2.822559 2.447419 1.435660 0.000000 2.436425 3.679726 4.152669 3.642723 2.379871 1.330913 0.000000 4.893066 5.929621 5.948402 4.921230 3.592390 3.526739 2.628745 0.000000 6.273480 7.413122 7.573267 6.627716 5.313797 5.046783 3.967559 1.845966 0.000000 7.117289 8.346987 8.598060 7.674020 6.307220 5.920974 4.693665 2.824983 1.656928 0.000000 7.754829 8.852557 9.052935 8.188096 6.980390 6.686062 5.697779 3.866687 2.188890 3.086907 0.000000 7.723911 8.623454 8.412076 7.224361 6.107009 6.372191 5.607331 3.037900 2.373903 3.257702 2.915895 0.000000 5.288057 6.529446 7.072535 6.524281 5.282438 4.486935 3.406454 3.032111 2.379619 3.254625 2.941062 4.534835 0.000000 7.660850 8.757766 9.057889 8.314606 7.146303 6.729060 5.776188 4.329121 2.788343 3.732747 0.970270 3.780797 2.701039 0.000000 8.332022 9.347976 9.425576 8.488479 7.346367 7.218312 6.326356 4.305223 2.769119 3.719640 0.971089 2.644189 3.800684 1.593862 0.000000 3.905019 3.426412 2.167302 1.092716 2.146672 3.438752 4.524008 5.361672 7.082949 8.160475 8.615054 7.333758 7.256488 8.812742 8.807792 0.000000 3.442015 3.904359 3.419527 2.164163 1.092212 2.172538 2.591931 2.892897 4.676916 5.667804 6.415833 5.196087 5.112645 6.711259 6.705855 2.497924 0.000000 1.093656 2.156533 3.415772 3.905970 3.449320 2.182939 2.698236 5.287518 6.454057 7.176474 7.841579 8.161380 5.138238 7.660143 8.510318 4.998630 4.340182 0.000000 2.147388 1.092833 2.167636 3.426253 3.905217 3.439122 4.577295 6.939701 8.350661 9.258785 9.711183 9.649585 7.265104 9.544009 10.235823 4.324746 4.997164 2.485577 0.000000 3.405111 2.168091 1.092653 2.168584 3.405364 3.915211 5.245251 6.967682 8.601206 9.656894 10.033042 9.312668 8.116094 10.028073 10.361007 2.493944 4.321394 4.314342 2.492596 0.000000 2.524074 3.896354 4.663967 4.409148 3.266397 1.963772 1.023444 3.295208 4.280153 4.848084 5.852210 6.204983 3.206016 5.810686 6.586936 5.372476 3.602301 2.342491 4.616799 5.740807 0.000000 3.927401 5.036370 5.201817 4.321802 2.946131 2.599829 1.603634 1.028484 2.550809 3.397227 4.487750 4.042580 2.902769 4.777881 5.035318 4.933165 2.511181 4.279032 6.016759 6.260827 2.305219 0.000000 C6H9Cl2MoNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:3,2,4,1,5,6,7;12;13;9;11;8;10/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:22C3C3C3C3C3C3N2OMoO1O3ClClHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s6;;s8;s9;s9;s9;s9;s11;s11;s4;s5;s1;s2;s3;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.9193454 0.1871352 0.1686356 1 -1502.37074227 1.0353 1.0353 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=1086586080. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.41D-14 1.45D-09 XBig12= 5.65D+02 1.09D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.41D-14 1.45D-09 XBig12= 1.78D+02 3.09D+00. 66 vectors produced by pass 2 Test12= 3.41D-14 1.45D-09 XBig12= 1.16D+01 4.76D-01. 66 vectors produced by pass 3 Test12= 3.41D-14 1.45D-09 XBig12= 1.48D-01 1.09D-01. 66 vectors produced by pass 4 Test12= 3.41D-14 1.45D-09 XBig12= 2.44D-03 8.68D-03. 66 vectors produced by pass 5 Test12= 3.41D-14 1.45D-09 XBig12= 1.74D-05 6.10D-04. 58 vectors produced by pass 6 Test12= 3.41D-14 1.45D-09 XBig12= 9.06D-08 3.84D-05. 31 vectors produced by pass 7 Test12= 3.41D-14 1.45D-09 XBig12= 3.91D-10 2.15D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 1.45D-09 XBig12= 1.84D-12 1.42D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 1.45D-09 XBig12= 9.60D-15 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 491 with 69 vectors. Isotropic polarizability for W= 0.000000 173.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT6104.700S Tue Jul 4 06:47:19 2023 -0.0024 -0.0014 0.0012 5.9836 9.0112 16.5594 30.9106 38.9920 65.6468 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.2826 32.3530 46.4731 70.8458 77.0804 114.3554 123.1116 152.2316 160.7866 180.3867 210.5604 218.1667 276.0781 283.0034 307.5125 328.2847 347.0393 377.3658 392.5112 411.6958 458.2907 493.4886 538.7102 613.2777 635.8530 674.5814 697.5012 779.6021 794.5468 834.2961 841.0736 929.6798 985.0675 989.5907 1001.5429 1018.5868 1031.8438 1059.7458 1089.9107 1128.4590 1160.7853 1167.6118 1256.1547 1342.9466 1375.1766 1395.1209 1485.6696 1490.5412 1524.6784 1585.7656 1615.5271 2623.4591 3192.3204 3201.1954 3208.6776 3217.3100 3223.3794 3517.7031 3742.0349 3850.3579 4.3346 6.4374 6.6945 9.0590 7.1186 9.8443 8.8065 6.7265 3.4826 17.1006 5.2240 8.1606 10.6828 7.9260 11.4083 1.9859 1.9572 2.5979 2.7961 2.4527 3.7318 2.8379 6.5026 6.4276 1.2231 1.5149 1.1243 11.4151 2.1534 1.2843 4.7297 1.4440 4.0284 1.1680 1.3491 1.3385 2.1418 17.7718 1.5185 1.1541 1.1096 1.1524 1.1574 1.3433 3.7720 4.7451 2.7490 2.4380 1.0944 4.5268 5.4443 1.0795 1.0882 1.0887 1.0937 1.0960 1.0996 1.0752 1.0432 1.0861 0.0022 0.0040 0.0085 0.0268 0.0249 0.0758 0.0786 0.0918 0.0530 0.3278 0.1365 0.2288 0.4797 0.3740 0.6356 0.1261 0.1389 0.2180 0.2538 0.2449 0.4618 0.4072 1.1119 1.4243 0.2914 0.4062 0.3223 4.0877 0.8010 0.5267 1.9713 0.7353 2.3031 0.6739 0.7973 0.8182 1.3436 11.7594 1.0628 0.8659 0.8809 0.9257 1.0760 1.4274 4.2028 5.4415 3.5750 3.1913 1.4990 6.7069 8.3718 4.3775 6.5341 6.5734 6.6345 6.6843 6.7317 7.8393 8.6068 9.4870 1.1942 0.5228 0.2064 8.1134 0.9110 11.1189 11.2252 19.9005 6.5309 15.6013 0.7055 19.6122 21.4933 52.3489 61.8625 206.2526 72.6638 162.7327 4.9918 48.3352 32.9902 7.4719 2.4825 2.8351 33.1882 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0.192192e+01 0.283735 0.653325 9 0.185284e+01 0.267837 0.616718 10 0.172042e+01 0.235635 0.542569 11 0.156741e+01 0.195183 0.449425 12 0.153600e+01 0.186391 0.429181 13 0.135847e+01 0.133051 0.306361 14 0.134265e+01 0.127964 0.294648 15 0.129322e+01 0.111674 0.257138 16 0.125804e+01 0.099694 0.229555 17 0.123056e+01 0.090104 0.207472 18 0.119311e+01 0.076681 0.176566 19 0.117709e+01 0.070810 0.163047 20 0.115894e+01 0.064062 0.147509 21 0.112300e+01 0.050380 0.116005 22 0.110183e+01 0.042115 0.096973 23 0.108026e+01 0.033530 0.077205 24 0.105468e+01 0.023121 0.053238 0.100000e+01 0.000000 0.000000 0.215471e+09 8.333388 19.188335 0.509538e+07 6.707176 15.443844 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -1502.3707423 1.035279 0. 0.376381 4.098E-13 1.244E-5 0.1501567 0.1664076 -1502.2043346 -1502.2033905 -1502.2672 C01 [X(C6H9Cl2Mo1N1O3)] 1.6461673 1.0434698 -2.0555353 0.1891275 -0.1678255 -0.0943874 0.005364 0.0644566 0.0487804 -0.0317322 0.0819305 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240.6872635|3.2706303|174.7940802|-22.6245928|10.0512085|105.3087389 -0.000001693 -0.000002523 0.000023435 0.000001428 0.000002385 0.000023515 0.000002262 0.000004893 0.000011310 0.000001395 0.000002490 -0.000002158 -0.000000993 -0.000000796 -0.000003221 0.000000688 -0.000005907 0.000009911 -0.000003371 -0.000007172 0.000005681 -0.000006344 -0.000011760 -0.000015050 0.000006562 -0.000005857 -0.000003532 -0.000006189 -0.000018038 -0.000017289 0.000005573 0.000009142 -0.000025169 -0.000008086 0.000008873 -0.000042371 -0.000000665 0.000002657 0.000003779 0.000007352 0.000015644 -0.000010399 0.000007152 0.000014624 -0.000026410 0.000002205 0.000004568 -0.000011778 -0.000001534 -0.000003615 -0.000012931 -0.000002520 -0.000004265 0.000032773 0.000002008 0.000004194 0.000033885 0.000004060 0.000008580 0.000011683 -0.000007074 -0.000009176 0.000019115 -0.000002216 -0.000008943 -0.000004779 300.91509999999994 AuxInfo=1/1/N:3,2,4,1,5,6,7;12;13;9;11;8;10/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:22C3C3C3C3C3C3N2OMoO1O3ClClHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s6;;s8;s9;s9;s9;s9;s11;s11;s4;s5;s1;s2;s3;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 4-Jul-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 60 C1[X(C6H9Cl2MoNO3)] UB3PW91 def2SVP SP #UB3PW91/Def2SVP SP SCF=(qc,conver=12,tight) gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) geom=check guess=read POP=NBOread 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:3,2,4,1,5,6,7;12;13;9;11;8;10/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:22C3C3C3C3C3C3N2OMoO1O3ClClHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s6;;s8;s9;s9;s9;s9;s11;s11;s4;s5;s1;s2;s3;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=min-ts-new-fo.chk #UB3PW91/Def2SVP SP SCF=(qc,conver=12,tight) gfinput Integral(SuperFin 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,72=158,74=-6,75=-7,116=2/1,2,3 4/5=1/1 5/5=2,6=12,8=3,32=2,38=6,53=158/8 6/7=2,8=2,9=2,10=2,28=1,40=2/1,7 99/5=1,9=1/99 min-ts-new-fo NBO analysis Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "min-ts-new-fo.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 269 A 252 A 252 452 269 62 62 1047.9526774612 22 22 22 1.00e+00 60 F 0.000000 1.382288 0.000000 2.418980 1.406383 0.000000 2.812396 2.438432 1.405813 0.000000 2.460308 2.812486 2.418618 1.382150 0.000000 1.435431 2.447417 2.822559 2.447419 1.435660 0.000000 2.436425 3.679726 4.152669 3.642723 2.379871 1.330913 0.000000 4.893066 5.929621 5.948402 4.921230 3.592390 3.526739 2.628745 0.000000 6.273480 7.413122 7.573267 6.627716 5.313797 5.046783 3.967559 1.845966 0.000000 7.117289 8.346987 8.598060 7.674020 6.307220 5.920974 4.693665 2.824983 1.656928 0.000000 7.754829 8.852557 9.052935 8.188096 6.980390 6.686062 5.697779 3.866687 2.188890 3.086907 0.000000 7.723911 8.623454 8.412076 7.224361 6.107009 6.372191 5.607331 3.037900 2.373903 3.257702 2.915895 0.000000 5.288057 6.529446 7.072535 6.524281 5.282438 4.486935 3.406454 3.032111 2.379619 3.254625 2.941062 4.534835 0.000000 7.660850 8.757766 9.057889 8.314606 7.146303 6.729060 5.776188 4.329121 2.788343 3.732747 0.970270 3.780797 2.701039 0.000000 8.332022 9.347976 9.425576 8.488479 7.346367 7.218312 6.326356 4.305223 2.769119 3.719640 0.971089 2.644189 3.800684 1.593862 0.000000 3.905019 3.426412 2.167302 1.092716 2.146672 3.438752 4.524008 5.361672 7.082949 8.160475 8.615054 7.333758 7.256488 8.812742 8.807792 0.000000 3.442015 3.904359 3.419527 2.164163 1.092212 2.172538 2.591931 2.892897 4.676916 5.667804 6.415833 5.196087 5.112645 6.711259 6.705855 2.497924 0.000000 1.093656 2.156533 3.415772 3.905970 3.449320 2.182939 2.698236 5.287518 6.454057 7.176474 7.841579 8.161380 5.138238 7.660143 8.510318 4.998630 4.340182 0.000000 2.147388 1.092833 2.167636 3.426253 3.905217 3.439122 4.577295 6.939701 8.350661 9.258785 9.711183 9.649585 7.265104 9.544009 10.235823 4.324746 4.997164 2.485577 0.000000 3.405111 2.168091 1.092653 2.168584 3.405364 3.915211 5.245251 6.967682 8.601206 9.656894 10.033042 9.312668 8.116094 10.028073 10.361007 2.493944 4.321394 4.314342 2.492596 0.000000 2.524074 3.896354 4.663967 4.409148 3.266397 1.963772 1.023444 3.295208 4.280153 4.848084 5.852210 6.204983 3.206016 5.810686 6.586936 5.372476 3.602301 2.342491 4.616799 5.740807 0.000000 3.927401 5.036370 5.201817 4.321802 2.946131 2.599829 1.603634 1.028484 2.550809 3.397227 4.487750 4.042580 2.902769 4.777881 5.035318 4.933165 2.511181 4.279032 6.016759 6.260827 2.305219 0.000000 C6H9Cl2MoNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:3,2,4,1,5,6,7;12;13;9;11;8;10/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:22C3C3C3C3C3C3N2OMoO1O3ClClHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s6;;s8;s9;s9;s9;s9;s11;s11;s4;s5;s1;s2;s3;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.9193454 0.1871352 0.1686356 1 -1502.37074227 1.0353 1.0353 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C N O Mo O O Cl Cl H H H H H H H H H 13 13 13 13 13 13 14 17 95 17 17 35 35 1 1 1 1 1 1 1 1 1 0.04975 -0.04056 0.06182 -0.04142 0.05056 -0.06089 0.13212 -0.06272 0.00000 0.02681 0.01361 -0.01082 -0.00673 -0.00103 -0.00175 0.00199 -0.00441 -0.00428 0.00190 -0.00527 -0.00852 -0.01068 27.96228 -22.79974 34.75091 -23.28217 28.42078 -34.22495 21.34407 19.01030 -0.00049 -8.12587 -4.12386 -2.37245 -1.47631 -2.31121 -3.91094 4.44596 -9.86624 -9.57267 4.25651 -11.76756 -19.03387 -23.86628 9.97764 -8.13552 12.39999 -8.30766 10.14124 -12.21231 7.61610 6.78335 -0.00017 -2.89951 -1.47149 -0.84655 -0.52678 -0.82470 -1.39552 1.58643 -3.52052 -3.41577 1.51883 -4.19896 -6.79176 -8.51608 9.32721 -7.60518 11.59166 -7.76610 9.48015 -11.41621 7.11962 6.34115 -0.00016 -2.71050 -1.37557 -0.79136 -0.49244 -0.77094 -1.30455 1.48301 -3.29102 -3.19310 1.41982 -3.92523 -6.34902 -7.96093 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.111805 0.047963 -0.129847 0.056851 -0.115714 0.058894 -0.488250 0.185073 -0.045753 0.007420 0.002216 0.022533 -0.246122 0.003366 -0.000502 0.005930 0.000337 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0.13035 0.14199 0.16355 0.16927 0.19447 0.23515 0.24129 0.27397 0.27761 0.29592 0.31517 0.32043 0.33955 0.34581 0.35687 0.36309 0.38451 0.39848 0.40224 0.40255 0.40872 0.42564 0.43577 0.44008 0.46012 0.48089 0.49993 0.52548 0.52713 0.53638 0.54268 0.57075 0.57491 0.59429 0.60276 0.60546 0.62736 0.64236 0.65961 0.66615 0.67163 0.68075 0.68601 0.69905 0.70535 0.72812 0.73510 0.76270 0.76904 0.77870 0.78046 0.79599 0.80308 0.80997 0.81088 0.81583 0.82292 0.83483 0.84358 0.84740 0.86842 0.90017 0.91773 0.92959 0.94352 0.95627 0.96897 0.98376 0.99614 1.01282 1.05041 1.07020 1.08026 1.09267 1.10778 1.15060 1.15412 1.16987 1.19014 1.19466 1.21067 1.21915 1.23456 1.24213 1.24869 1.25280 1.25953 1.27125 1.27881 1.29781 1.30657 1.32577 1.34937 1.37180 1.39403 1.42688 1.46518 1.48163 1.48712 1.52163 1.57225 1.59841 1.61557 1.62789 1.64652 1.65815 1.66485 1.67365 1.69555 1.71125 1.72302 1.72575 1.73255 1.75351 1.75926 1.76908 1.77879 1.78222 1.81230 1.85218 1.87108 1.92176 1.95302 1.95762 1.96577 2.00946 2.07947 2.10173 2.11583 2.12609 2.13526 2.15790 2.17359 2.18099 2.20130 2.21406 2.28640 2.31861 2.32429 2.34686 2.45286 2.49349 2.55872 2.58884 2.60681 2.61638 2.64449 2.67276 2.70323 2.70991 2.72079 2.73582 2.78847 2.79718 2.81719 2.81972 2.83917 2.86138 2.91101 2.91177 2.93939 2.94136 2.97454 3.03208 3.06381 3.12687 3.17167 3.22563 3.36591 3.47314 3.61682 3.73641 3.77215 39.58145 1-A. 0.8976 0.3154 0.3079 -0.3355 0.9419 0.0134 -0.2858 -0.1153 0.9513 -0.1483 -0.143 0.2913 -19.901 -19.184 39.085 -7.101 -6.845 13.946 -6.638 -6.399 13.037 1 C 13 -0.2912 -0.1156 0.9496 0.7387 -0.6579 0.1465 0.6078 0.7442 0.277 -0.1318 0.0593 0.0725 -17.683 7.958 9.725 -6.31 2.84 3.47 -5.898 2.654 3.244 2 C 13 -0.4277 0.9037 -0.0194 0.8565 0.412 0.3108 -0.2889 -0.1164 0.9503 -0.185 -0.1714 0.3564 -24.83 -23.002 47.832 -8.86 -8.208 17.067 -8.282 -7.673 15.955 3 C 13 -0.2904 -0.1175 0.9497 -0.0262 0.993 0.1148 0.9565 -0.0084 0.2915 -0.1375 0.0627 0.0748 -18.453 8.42 10.033 -6.584 3.004 3.58 -6.155 2.809 3.347 4 C 13 0.9267 0.2182 0.3059 -0.2438 0.9686 0.0476 -0.2859 -0.1187 0.9509 -0.1531 -0.1455 0.2986 -20.541 -19.531 40.072 -7.33 -6.969 14.299 -6.852 -6.515 13.367 5 C 13 -0.2965 -0.1172 0.9478 -0.3918 0.92 -0.0088 0.8709 0.374 0.3187 -0.1281 0.0447 0.0835 -17.193 5.995 11.198 -6.135 2.139 3.996 -5.735 2.0 3.735 6 C 13 0.8954 -0.3834 0.2266 0.3392 0.9168 0.2107 -0.2885 -0.1118 0.9509 -0.6525 -0.6123 1.2647 -25.164 -23.613 48.777 -8.979 -8.426 17.405 -8.394 -7.877 16.27 7 N 14 -0.1 0.9888 -0.1105 0.8585 0.0297 -0.5119 0.5029 0.146 0.8519 -0.3972 0.183 0.2142 28.738 -13.241 -15.496 10.254 -4.725 -5.53 9.586 -4.417 -5.169 8 O 17 0.1142 0.953 -0.2806 0.8868 -0.2251 -0.4037 0.4479 0.2027 0.8708 -0.1337 -0.1209 0.2546 4.669 4.223 -8.893 1.666 1.507 -3.173 1.558 1.409 -2.966 9 Mo 95 0.3468 0.2037 0.9155 0.8514 0.341 -0.3984 -0.3934 0.9177 -0.0551 -0.0745 0.0085 0.0659 5.387 -0.616 -4.771 1.922 -0.22 -1.702 1.797 -0.206 -1.591 10 O 17 -0.4387 -0.3914 0.8089 -0.444 0.877 0.1835 0.7813 0.2786 0.5585 -0.0071 0.0018 0.0053 0.514 -0.132 -0.382 0.183 -0.047 -0.136 0.171 -0.044 -0.127 11 O 17 0.5426 0.7895 -0.2869 0.5709 -0.096 0.8154 0.6162 -0.6063 -0.5028 -0.3469 0.1307 0.2161 -18.154 6.842 11.312 -6.478 2.441 4.037 -6.056 2.282 3.773 12 Cl 35 0.9517 -0.0801 -0.2965 0.29 0.5522 0.7817 -0.1011 0.8299 -0.5487 -0.2832 0.1007 0.1825 -14.82 5.27 9.55 -5.288 1.88 3.408 -4.943 1.758 3.186 13 Cl 35 -0.4166 -0.4104 0.8112 -0.0457 0.9006 0.4322 0.908 -0.143 0.3939 -0.012 0.0054 0.0066 -6.399 2.88 3.518 -2.283 1.028 1.255 -2.134 0.961 1.174 14 H 1 -0.611 -0.0074 0.7916 -0.229 0.9589 -0.1678 0.7578 0.2838 0.5876 -0.0119 0.0055 0.0063 -6.34 2.954 3.386 -2.262 1.054 1.208 -2.115 0.985 1.13 15 H 1 -0.3198 -0.2034 0.9254 0.1178 0.9606 0.2519 0.9401 -0.1896 0.2832 -0.0045 -0.0028 0.0073 -2.388 -1.491 3.879 -0.852 -0.532 1.384 -0.797 -0.497 1.294 16 H 1 0.7032 0.6841 0.1937 -0.2341 -0.0345 0.9716 -0.6714 0.7285 -0.1359 -0.0172 -0.0027 0.0199 -9.176 -1.466 10.642 -3.274 -0.523 3.797 -3.061 -0.489 3.55 17 H 1 0.9666 0.0064 0.2563 -0.2543 -0.1034 0.9616 -0.0327 0.9946 0.0983 -0.0159 -0.0034 0.0193 -8.506 -1.818 10.323 -3.035 -0.649 3.684 -2.837 -0.606 3.444 18 H 1 -0.358 -0.0779 0.9305 0.8043 -0.5318 0.265 0.4742 0.8433 0.253 -0.0046 -0.003 0.0076 -2.445 -1.603 4.048 -0.872 -0.572 1.444 -0.816 -0.535 1.35 19 H 1 -0.4133 0.9105 -0.0125 -0.2931 -0.12 0.9485 0.8621 0.3957 0.3165 -0.0238 -6.0E-4 0.0245 -12.704 -0.344 13.048 -4.533 -0.123 4.656 -4.238 -0.115 4.352 20 H 1 0.9683 -0.0511 0.2446 -0.2487 -0.1011 0.9633 0.0245 0.9936 0.1106 -0.0581 -0.0114 0.0695 -31.0 -6.068 37.069 -11.062 -2.165 13.227 -10.341 -2.024 12.365 21 H 1 4.3552 -2.4171 5.1989 7.1999 -71.5118 -107.3195 -102.6522 5.4359 -14.4345 -0.0653 22.3160 -13.4917 -8.8244 5.4359 -14.4345 -0.0653 8.5630 -13.8976 19.7875 5.6362 -20.5126 77.8582 -71.2002 -8.0060 -2.3280 17.9719 -5097.6351 -1090.3619 -360.2231 73.3060 -31.1428 34.7728 2.8494 -96.7388 -19.1872 -1115.5721 -1058.4471 -241.6011 -1.3097 -6.5257 10.9004 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-C204-4 UVIQOONF 2023-07-04T00:00:00.000 0 min-ts-new-fo NBO analysis 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-1502.3707423 S2=1.035279 S2-1=0. S2A=0.376381 RMSD=4.103e-13 Dipole=1.6461673,1.0434698,-2.0555353 Quadrupole=17.2349724,-10.1722836,-7.0626887,-3.8861313,10.0325691,0.128806 PG=C01 [X(C6H9Cl2Mo1N1O3)] 0 4.3799017164 1.194651299 0.0223887727 0 5.5723881888 0.6817491438 -0.4526142843 0 5.7034964286 -0.6961705606 -0.701734878 0 4.6218823224 -1.5637331674 -0.4698811479 0 3.421471797 -1.0712415127 0.0063607685 0 3.2607583047 0.3307153773 0.2705695127 0 2.0902643582 0.7622825742 0.734275688 0 -0.0998306491 -0.6857479686 0.6039327966 0 -1.7756277127 0.007148125 0.2586935889 0 -2.4803417658 0.3490351654 1.7187967716 0 -3.242234429 0.5739595324 -1.2641423238 0 -2.5799268969 -2.1289846182 -0.3935771285 0 -0.8127640448 2.0459516288 -0.5020688132 0 -3.0507684117 1.3338968765 -1.8362080045 0 -3.6439836375 -0.1443717585 -1.7795181742 0 4.7313833407 -2.63291838 -0.6670612802 0 2.5674948679 -1.7266973677 0.1908292116 0 4.2703006838 2.2654194408 0.2161080176 0 6.41761222 1.3494391056 -0.6371963328 0 6.6496120105 -1.0929342215 -1.0776787129 0 2.0737179413 1.7769473512 0.8670165714 0 0.733199367 -0.0917490647 0.7088393808 Gaussian 16 4-Jul-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 60 C1[X(C6H9Cl2MoNO3)] UB3PW91 def2SVP SP #UB3PW91/Def2SVP SP SCF=(conver=12,qc,tight) gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) IOP(6/7=3) geom=check guess=read Output=WFX 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:3,2,4,1,5,6,7;12;13;9;11;8;10/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:22C3C3C3C3C3C3N2OMoO1O3ClClHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s6;;s8;s9;s9;s9;s9;s11;s11;s4;s5;s1;s2;s3;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=min-ts-new-fo.chk #UB3PW91/Def2SVP SP SCF=(conver=12,qc,tight) gfinput Integral(SuperFin 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,72=158,74=-6,75=-7,116=2/1,2,3 4/5=1/1 5/5=2,6=12,8=3,32=2,38=6,53=158/8 6/7=3,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 min-ts-new-fo wfx Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "min-ts-new-fo.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 269 A 252 A 252 452 269 62 62 1047.9526774612 22 22 22 1.00e+00 60 F 0.000000 1.382288 0.000000 2.418980 1.406383 0.000000 2.812396 2.438432 1.405813 0.000000 2.460308 2.812486 2.418618 1.382150 0.000000 1.435431 2.447417 2.822559 2.447419 1.435660 0.000000 2.436425 3.679726 4.152669 3.642723 2.379871 1.330913 0.000000 4.893066 5.929621 5.948402 4.921230 3.592390 3.526739 2.628745 0.000000 6.273480 7.413122 7.573267 6.627716 5.313797 5.046783 3.967559 1.845966 0.000000 7.117289 8.346987 8.598060 7.674020 6.307220 5.920974 4.693665 2.824983 1.656928 0.000000 7.754829 8.852557 9.052935 8.188096 6.980390 6.686062 5.697779 3.866687 2.188890 3.086907 0.000000 7.723911 8.623454 8.412076 7.224361 6.107009 6.372191 5.607331 3.037900 2.373903 3.257702 2.915895 0.000000 5.288057 6.529446 7.072535 6.524281 5.282438 4.486935 3.406454 3.032111 2.379619 3.254625 2.941062 4.534835 0.000000 7.660850 8.757766 9.057889 8.314606 7.146303 6.729060 5.776188 4.329121 2.788343 3.732747 0.970270 3.780797 2.701039 0.000000 8.332022 9.347976 9.425576 8.488479 7.346367 7.218312 6.326356 4.305223 2.769119 3.719640 0.971089 2.644189 3.800684 1.593862 0.000000 3.905019 3.426412 2.167302 1.092716 2.146672 3.438752 4.524008 5.361672 7.082949 8.160475 8.615054 7.333758 7.256488 8.812742 8.807792 0.000000 3.442015 3.904359 3.419527 2.164163 1.092212 2.172538 2.591931 2.892897 4.676916 5.667804 6.415833 5.196087 5.112645 6.711259 6.705855 2.497924 0.000000 1.093656 2.156533 3.415772 3.905970 3.449320 2.182939 2.698236 5.287518 6.454057 7.176474 7.841579 8.161380 5.138238 7.660143 8.510318 4.998630 4.340182 0.000000 2.147388 1.092833 2.167636 3.426253 3.905217 3.439122 4.577295 6.939701 8.350661 9.258785 9.711183 9.649585 7.265104 9.544009 10.235823 4.324746 4.997164 2.485577 0.000000 3.405111 2.168091 1.092653 2.168584 3.405364 3.915211 5.245251 6.967682 8.601206 9.656894 10.033042 9.312668 8.116094 10.028073 10.361007 2.493944 4.321394 4.314342 2.492596 0.000000 2.524074 3.896354 4.663967 4.409148 3.266397 1.963772 1.023444 3.295208 4.280153 4.848084 5.852210 6.204983 3.206016 5.810686 6.586936 5.372476 3.602301 2.342491 4.616799 5.740807 0.000000 3.927401 5.036370 5.201817 4.321802 2.946131 2.599829 1.603634 1.028484 2.550809 3.397227 4.487750 4.042580 2.902769 4.777881 5.035318 4.933165 2.511181 4.279032 6.016759 6.260827 2.305219 0.000000 C6H9Cl2MoNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.91509999999994 AuxInfo=1/1/N:3,2,4,1,5,6,7;12;13;9;11;8;10/E:(2,3)(4,5);;;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2;;;;;;/rA:22C3C3C3C3C3C3N2OMoO1O3ClClHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s6;;s8;s9;s9;s9;s9;s11;s11;s4;s5;s1;s2;s3;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.9193454 0.1871352 0.1686356 1 -1502.37074227 1.0353 1.0353 alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -101.456270 -101.450375 -19.217372 -19.161624 -19.108408 -14.343113 -10.235136 -10.209646 -10.207267 -10.202780 -10.201375 -10.198838 -9.432125 -9.426417 -7.194033 -7.189887 -7.189116 -7.188303 -7.184249 -7.183256 -2.642410 -1.675939 -1.625734 -1.620392 -1.081994 -0.938998 -0.923031 -0.914570 -0.857131 -0.783163 -0.774581 -0.770181 -0.736226 -0.631925 -0.618821 -0.609687 -0.542875 -0.519274 -0.508369 -0.491858 -0.465934 -0.451014 -0.445996 -0.427109 -0.422845 -0.414353 -0.406637 -0.390697 -0.387970 -0.378438 -0.370334 -0.354270 -0.347092 -0.334646 -0.318073 -0.315511 -0.306644 -0.301903 -0.295257 -0.291665 -0.289083 -0.238019 -0.092609 -0.063626 -0.052039 -0.034831 -0.015761 -0.010885 0.008925 0.016782 0.060121 0.069587 0.074274 0.085774 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1.677965 1.693026 1.706875 1.721344 1.723804 1.740540 1.750156 1.764068 1.765241 1.775363 1.780525 1.807939 1.849132 1.873099 1.918133 1.950054 1.956292 1.970450 2.007798 2.076644 2.096464 2.110227 2.119001 2.120970 2.158491 2.168806 2.181416 2.191110 2.206485 2.279563 2.314748 2.319238 2.342161 2.443730 2.473960 2.554260 2.584380 2.600880 2.611986 2.640392 2.661448 2.698852 2.702958 2.710133 2.736960 2.788896 2.794881 2.816204 2.818495 2.840215 2.858440 2.897802 2.911375 2.937723 2.941613 2.976310 3.031966 3.056926 3.124714 3.175046 3.222989 3.361865 3.473199 3.615045 3.736661 3.775468 39.590015 136.956928 136.957224 28.749404 28.754699 28.751684 21.755962 15.745268 15.745659 15.744365 15.744535 15.746651 15.746290 21.656183 21.656558 20.543434 20.553822 20.553948 20.543362 20.553677 20.554370 1.438141 1.931910 1.943097 1.957563 2.892290 2.295013 2.746518 3.341426 1.735948 3.122134 3.159076 1.736895 1.817270 1.493885 1.856135 1.621668 1.139081 1.945693 1.465605 1.739279 1.711208 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3.745609 2.917278 2.641660 3.609236 3.073961 3.450082 2.522359 2.223090 3.503862 2.310364 2.600772 2.292471 2.753619 2.977933 2.543049 2.933582 2.734070 2.668296 2.976276 2.874372 3.154911 3.195393 2.911097 2.818904 3.300931 3.680301 4.024043 3.170302 3.063584 2.895787 2.840628 2.602399 3.038015 3.180120 3.125261 2.944495 2.751897 2.920182 3.727459 2.979131 2.941236 2.834151 2.910133 3.010360 3.072620 3.222414 3.323789 2.873691 2.939313 3.064904 3.759425 3.422351 3.232361 3.487020 3.499349 3.308962 3.568890 4.109743 3.795205 4.237039 3.466873 3.660118 3.551884 4.061056 3.491495 3.955390 3.752441 3.842950 4.337549 4.331407 4.241810 4.242266 4.281072 4.242088 4.249355 4.563405 4.619866 4.383357 4.645187 4.557125 4.568178 4.578015 4.533162 4.804214 4.766586 4.564968 4.725780 4.586813 4.805156 4.675759 4.943435 4.944125 5.116082 5.129276 5.234270 5.556762 5.430247 5.866394 5.621027 8.627657 beta 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -101.456466 -101.450644 -19.217133 -19.159435 -19.110719 -14.331117 -10.237682 -10.204501 -10.203654 -10.202939 -10.201169 -10.198392 -9.432316 -9.426679 -7.194030 -7.190095 -7.189764 -7.188447 -7.184461 -7.184065 -2.669509 -1.686693 -1.666511 -1.662183 -1.081879 -0.936725 -0.915642 -0.911303 -0.847917 -0.784746 -0.776471 -0.766580 -0.722723 -0.628935 -0.619498 -0.605298 -0.539255 -0.521687 -0.504349 -0.492479 -0.467327 -0.448357 -0.445095 -0.428918 -0.417206 -0.408824 -0.402679 -0.391928 -0.386798 -0.383488 -0.369814 -0.361603 -0.339471 -0.322296 -0.314062 -0.313692 -0.308635 -0.301560 -0.296600 -0.292694 -0.281206 -0.214097 -0.137052 -0.075595 -0.063271 -0.023255 -0.021969 0.000437 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1.599804 1.139519 1.943792 1.465554 1.783682 1.635950 1.371541 1.209321 2.055328 2.310845 1.994337 1.002357 2.141696 1.489415 2.064982 1.453043 2.114380 2.241847 1.707604 1.665919 2.092142 2.236661 2.291723 2.366559 2.269890 1.122092 2.411304 1.448922 2.634421 2.637816 1.334712 2.666468 2.090775 1.644762 1.206389 0.802910 0.806790 0.728939 0.629162 0.857481 1.008701 1.004212 0.846272 0.886327 1.686534 1.018758 1.102907 1.459874 1.638122 1.809434 1.423718 1.206277 1.590995 1.691077 1.612154 1.603547 1.847737 1.681089 1.486120 1.819253 1.867895 1.360148 1.751191 1.537247 1.480278 1.976222 1.870663 1.859080 1.658130 1.688413 2.045888 1.954519 2.208493 2.003481 2.145621 2.087253 2.082006 2.058666 2.279153 2.566425 2.432355 2.834630 2.413916 2.785301 2.145760 2.877171 2.618459 2.623242 2.632482 2.729235 2.917117 2.722175 2.759545 2.790118 2.485824 2.404681 2.642616 2.976220 2.861432 2.944913 2.744272 2.768902 2.988755 2.732029 2.626612 3.204281 3.262446 3.419313 3.228006 2.860131 3.488874 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13 14 15 16 17 18 19 20 21 22 C C C C C C N O Mo O O Cl Cl H H H H H H H H H 13 13 13 13 13 13 14 17 95 17 17 35 35 1 1 1 1 1 1 1 1 1 0.04975 -0.04056 0.06182 -0.04142 0.05056 -0.06089 0.13212 -0.06272 0.00000 0.02681 0.01361 -0.01082 -0.00673 -0.00103 -0.00175 0.00199 -0.00441 -0.00428 0.00190 -0.00527 -0.00852 -0.01068 27.96228 -22.79974 34.75091 -23.28217 28.42078 -34.22495 21.34407 19.01030 -0.00049 -8.12587 -4.12386 -2.37245 -1.47631 -2.31121 -3.91094 4.44596 -9.86624 -9.57267 4.25651 -11.76756 -19.03387 -23.86628 9.97764 -8.13552 12.39999 -8.30766 10.14124 -12.21231 7.61610 6.78335 -0.00017 -2.89951 -1.47149 -0.84655 -0.52678 -0.82470 -1.39552 1.58643 -3.52052 -3.41577 1.51883 -4.19896 -6.79176 -8.51608 9.32721 -7.60518 11.59166 -7.76610 9.48015 -11.41621 7.11962 6.34115 -0.00016 -2.71050 -1.37557 -0.79136 -0.49244 -0.77094 -1.30455 1.48301 -3.29102 -3.19310 1.41982 -3.92523 -6.34902 -7.96093 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.111805 0.047963 -0.129847 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-1090.3619 -360.2231 73.3060 -31.1428 34.7728 2.8494 -96.7388 -19.1872 -1115.5721 -1058.4471 -241.6011 -1.3097 -6.5257 10.9004 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-C204-4 UVIQOONF 2023-07-04T00:00:00.000 0 min-ts-new-fo wfx 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-1502.3707423 S2=1.035279 S2-1=0. S2A=0.376381 RMSD=4.115e-13 Dipole=1.6461673,1.0434698,-2.0555353 Quadrupole=17.2349724,-10.1722836,-7.0626887,-3.8861313,10.0325691,0.128806 PG=C01 [X(C6H9Cl2Mo1N1O3)] 0 4.3799017164 1.194651299 0.0223887727 0 5.5723881888 0.6817491438 -0.4526142843 0 5.7034964286 -0.6961705606 -0.701734878 0 4.6218823224 -1.5637331674 -0.4698811479 0 3.421471797 -1.0712415127 0.0063607685 0 3.2607583047 0.3307153773 0.2705695127 0 2.0902643582 0.7622825742 0.734275688 0 -0.0998306491 -0.6857479686 0.6039327966 0 -1.7756277127 0.007148125 0.2586935889 0 -2.4803417658 0.3490351654 1.7187967716 0 -3.242234429 0.5739595324 -1.2641423238 0 -2.5799268969 -2.1289846182 -0.3935771285 0 -0.8127640448 2.0459516288 -0.5020688132 0 -3.0507684117 1.3338968765 -1.8362080045 0 -3.6439836375 -0.1443717585 -1.7795181742 0 4.7313833407 -2.63291838 -0.6670612802 0 2.5674948679 -1.7266973677 0.1908292116 0 4.2703006838 2.2654194408 0.2161080176 0 6.41761222 1.3494391056 -0.6371963328 0 6.6496120105 -1.0929342215 -1.0776787129 0 2.0737179413 1.7769473512 0.8670165714 0 0.733199367 -0.0917490647 0.7088393808