Gaussian 16 GINC-IRENE3264 ZOUBRITL MeQHBC2Cl6-H- ES64L-G16RevC.01 8-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=maxstep=8 freq wb97xd/genecp scrf=(solvent=toluene,pcm)nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 325.60260000000005 -1 1 AuxInfo=1/0/N:8,1,3,13,14,7,15,16,17,18,19,20,6,5,4/E:(4,5)(7,8,9,10,11,12)/CRV:2.3,3.3,6.4,13.2,14.2/rA:20nC3HC3NN2N2B4CHHHHCCClClClClClCl/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;s7;s13;s13;s13;s14;s14;s14;/rC:3.0484,1.8522,.8807;3.6794,2.5816,1.3596;3.0569,.474,.8933;2.0169,2.2077,.0873;1.3963,1.1195,-.3819;2.0119,.0819,.0971;4.0267,-.5772,1.6255;1.5531,3.5328,-.2587;2.3852,4.2384,-.2432;1.1368,3.4855,-1.2634;.7808,3.8618,.4391;3.6907,-1.7073,1.3539;3.8312,-.4633,3.2728;5.5656,-.4331,1.0116;4.3048,1.1282,4.0141;2.0651,-.6818,3.629;4.6883,-1.7376,4.2248;6.3733,1.1741,1.2826;6.7292,-1.6868,1.5929;5.4615,-.6473,-.7886; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBC2Cl6-H-_restart.log nprocshared=64 mem=30GB chk=MeQHBC2Cl6-H-_restart.chk # opt=maxstep=8 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm p 1/6=300,8=8,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=8,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=8,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 MeQHBC2Cl6-H- Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 3 3 4 4 5 7 7 7 8 8 8 13 13 13 14 14 14 2 3 4 6 7 5 8 6 12 13 14 9 10 11 15 16 17 18 19 20 1.0768 1.3784 1.349 1.371 1.6068 1.3377 1.446 1.298 1.2099 1.6628 1.663 1.0911 1.0886 1.0916 1.8185 1.8148 1.8069 1.819 1.8065 1.8159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 3 1 1 6 1 1 5 4 3 3 3 3 12 12 13 4 4 4 9 9 10 7 7 7 15 15 16 7 7 7 18 18 19 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 3 4 4 6 7 7 5 8 8 6 5 12 13 14 13 14 14 9 10 11 10 11 11 15 16 17 16 17 17 18 19 20 19 20 20 132.0381 122.085 105.8767 106.0178 131.4576 122.5229 110.2819 128.8655 120.8487 107.5074 110.316 109.9451 109.6134 109.4888 104.6959 104.7801 117.9423 110.1567 107.6757 110.4987 109.4415 109.6096 109.4262 115.6702 107.4977 114.7013 106.1887 106.1922 105.8613 115.6234 114.6531 107.617 106.2143 106.1023 105.904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 3 3 3 12 12 12 14 14 14 3 3 3 12 12 12 13 13 13 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 6 7 6 7 5 8 5 8 5 5 12 13 14 12 13 14 6 6 9 10 11 9 10 11 3 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 179.9882 -0.5005 -0.1482 179.3631 179.9698 -0.7612 0.0893 179.3583 0.162 -179.4037 -179.0107 66.4188 -64.4091 0.4322 -114.1383 115.0339 0.0098 -179.3272 29.3176 148.5993 -91.9412 -151.4811 -32.1994 87.2601 -0.108 -63.7887 54.6267 172.0423 178.3172 -63.2674 54.1483 62.3629 -179.2217 -61.8061 62.9603 -172.9236 -55.4019 -179.1607 -55.0445 62.4772 -63.2519 60.8643 178.386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 33 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00410 0.00735 0.00930 0.01293 0.01414 0.01898 0.04372 0.04806 0.05205 0.06013 0.06314 0.07231 0.07613 0.08105 0.08753 0.09357 0.09622 0.15392 0.15967 0.17353 0.18208 0.18746 0.20195 0.21321 0.22110 0.23556 0.23707 0.23930 0.24109 0.24685 0.24783 0.24811 0.25224 0.25333 0.25550 0.25803 0.26603 0.27658 0.28931 0.34147 0.34643 0.35035 0.36062 0.36712 0.37544 0.41263 0.43442 0.46149 0.47382 0.50446 0.53215 0.62291 0.63333 -3.38011296e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2.03470 2.60452 2.54929 2.59074 3.03524 2.52720 2.73255 2.45345 2.28622 3.14270 3.14302 2.06083 2.05733 2.06354 3.43654 3.43150 3.41379 3.43734 3.41460 3.43015 2.30598 2.12943 1.84778 1.85052 2.29417 2.13843 1.92500 2.24843 2.10878 1.87638 1.92509 1.91831 1.91616 1.90864 1.82638 1.82882 2.05901 1.91667 1.88319 1.93118 1.91089 1.91219 1.90943 2.02042 1.87917 1.99886 1.85243 1.85301 1.84738 2.01769 2.00248 1.87653 1.85424 1.85156 1.84880 -3.14072 -0.01175 -0.00201 3.12696 -3.14032 -0.04664 0.00379 3.09747 -0.00046 -3.13083 3.11621 1.11629 -1.16835 -0.03978 -2.03970 1.95885 -0.00414 -3.10227 0.83200 2.91373 -1.28109 -2.36193 -0.28020 1.80816 0.00278 -1.12291 0.94580 2.99500 3.10235 -1.11213 0.93707 1.07885 -3.13562 -1.08642 1.09684 -3.01850 -0.96717 -3.13075 -0.96290 1.08843 -1.10857 1.05928 3.11061 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00003 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00001 0.00001 0.00003 -0.00004 0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00002 0.00003 -0.00000 0.00002 -0.00001 0.00001 -0.00017 0.00002 -0.00016 -0.00002 0.00010 -0.00003 0.00009 -0.00001 0.00016 0.00018 0.00018 0.00017 -0.00003 -0.00003 -0.00005 0.00002 -0.00009 -0.00006 -0.00010 -0.00007 0.00007 0.00004 0.00006 -0.00001 0.00005 0.00003 0.00004 0.00007 0.00005 0.00005 0.00008 0.00006 0.00007 0.00007 0.00005 0.00004 0.00005 0.00002 0.00001 0.00004 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00004 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00004 0.00003 -0.00000 0.00002 0.00000 -0.00003 -0.00000 -0.00001 0.00005 0.00003 0.00001 0.00003 0.00002 -0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00006 0.00002 0.00002 0.00002 -0.00005 0.00004 -0.00001 -0.00000 -0.00000 -0.00000 -0.00003 0.00004 0.00001 -0.00000 -0.00002 -0.00000 -0.00020 0.00004 -0.00016 -0.00001 0.00009 -0.00005 0.00005 -0.00001 0.00017 0.00020 0.00018 0.00017 -0.00003 -0.00005 -0.00006 0.00004 -0.00005 -0.00004 -0.00010 -0.00006 0.00007 0.00001 0.00006 -0.00002 0.00010 0.00006 0.00005 0.00010 0.00006 0.00005 0.00010 0.00006 0.00005 0.00006 0.00005 0.00004 0.00003 0.00002 0.00001 0.00005 0.00004 0.00002 2.03470 2.60451 2.54929 2.59075 3.03524 2.52721 2.73254 2.45345 2.28621 3.14269 3.14305 2.06084 2.05733 2.06353 3.43655 3.43152 3.41380 3.43732 3.41460 3.43013 2.30597 2.12943 1.84778 1.85051 2.29419 2.13841 1.92500 2.24842 2.10879 1.87637 1.92510 1.91829 1.91618 1.90862 1.82640 1.82881 2.05901 1.91665 1.88322 1.93117 1.91083 1.91222 1.90945 2.02044 1.87912 1.99891 1.85242 1.85300 1.84738 2.01768 2.00245 1.87657 1.85425 1.85155 1.84878 -3.14072 -0.01195 -0.00197 3.12680 -3.14034 -0.04655 0.00374 3.09752 -0.00047 -3.13067 3.11640 1.11646 -1.16818 -0.03981 -2.03975 1.95880 -0.00409 -3.10232 0.83196 2.91363 -1.28115 -2.36185 -0.28018 1.80822 0.00276 -1.12281 0.94587 2.99505 3.10245 -1.11206 0.93713 1.07895 -3.13556 -1.08637 1.09690 -3.01845 -0.96713 -3.13071 -0.96288 1.08844 -1.10852 1.05931 3.11063 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.000522 0.000140 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.109882e-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 1 1 1 3 3 4 4 5 7 7 7 8 8 8 13 13 13 14 14 14 2 3 4 6 7 5 8 6 12 13 14 9 10 11 15 16 17 18 19 20 1.0767 1.3783 1.349 1.371 1.6062 1.3373 1.446 1.2983 1.2098 1.663 1.6632 1.0905 1.0887 1.092 1.8185 1.8159 1.8065 1.819 1.8069 1.8152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 6 1 1 5 4 3 3 3 3 12 12 13 4 4 4 9 9 10 7 7 7 15 15 16 7 7 7 18 18 19 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 3 4 4 6 7 7 5 8 8 6 5 12 13 14 13 14 14 9 10 11 10 11 11 15 16 17 16 17 17 18 19 20 19 20 20 132.1228 122.0073 105.8697 106.0269 131.4464 122.5228 110.2945 128.8254 120.8242 107.5086 110.2998 109.911 109.7879 109.3567 104.6438 104.7837 117.9724 109.8169 107.8988 110.6483 109.4862 109.5606 109.4022 115.7616 107.6686 114.5265 106.1362 106.1694 105.8473 115.6048 114.7338 107.5175 106.2402 106.0863 105.9285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 3 3 3 12 12 12 14 14 14 3 3 3 12 12 12 13 13 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 6 7 6 7 5 8 5 8 5 5 12 13 14 12 13 14 6 6 9 10 11 9 10 11 3 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 -179.95 -0.6733 -0.1151 179.1616 -179.9272 -2.6724 0.2171 177.4719 -0.0265 -179.3835 178.5454 63.9586 -66.9415 -2.2791 -116.866 112.234 -0.2371 -177.7468 47.67 166.9445 -73.4013 -135.3286 -16.054 103.6002 0.1594 -64.3379 54.1905 171.601 177.7515 -63.7201 53.6904 61.8136 -179.658 -62.2475 62.8443 -172.9474 -55.4149 -179.3785 -55.1702 62.3624 -63.5162 60.6921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 17 No pseudopotential on this center. 16 17 No pseudopotential on this center. 17 17 No pseudopotential on this center. 18 17 No pseudopotential on this center. 19 17 No pseudopotential on this center. 20 17 No pseudopotential on this center. 20 20 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16 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-2 17 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-2 18 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-2 19 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-2 20 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-2 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|16 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|17 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|18 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|19 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|20 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2 1.10437 0.88460 0.20055 0.24589 0.19685 0.75661 0.47277 0.53545 0.47204 0.44866 0.21909 0.20378 0.26165 0.43224 0.01640 0.15240 0.05082 0.01163 0.01231 0.01648 0.01645 0.01842 0.27070 0.47628 0.05600 0.02192 0.00905 0.00835 0.00860 1.10452 0.88465 0.20273 0.23198 0.19269 0.76005 0.48288 0.52627 0.46761 0.48346 0.24291 0.16126 0.28364 0.01208 0.22204 0.00764 0.20003 0.01250 0.01289 0.01421 0.02130 0.01607 1.09537 0.89599 0.26921 0.24648 0.27616 0.86668 0.61546 0.57763 0.62776 0.60380 0.38727 0.28095 0.43363 -0.30324 -0.08653 -0.07317 -0.09435 0.01006 0.00563 0.01089 0.01291 0.01303 1.09592 0.89546 0.27060 0.20613 0.25862 0.92964 0.60791 0.50055 0.58582 0.80070 0.37128 0.11653 0.38999 -0.21809 0.05745 0.03224 0.05129 0.00758 0.00703 0.01628 0.00993 0.01810 1.09581 0.89549 0.22980 0.29016 0.22686 0.91460 0.53575 0.64349 0.52951 0.79396 0.29867 0.34623 0.34287 0.00464 -0.01944 -0.04072 -0.04035 0.00796 0.00527 0.01081 0.01073 0.01252 1.13184 0.85522 0.15521 0.18899 0.15226 0.59637 0.34953 0.42384 0.34002 0.13941 0.08385 0.25754 0.06413 0.13077 0.07283 0.42176 0.06066 0.03310 0.01658 0.01269 0.02613 0.01614 1.10432 0.88496 0.22415 0.18744 0.22826 0.73855 0.53318 0.46715 0.54073 0.47868 0.31651 0.16373 0.34325 0.07491 0.00310 -0.01163 0.02552 0.00916 0.01130 0.01146 0.01080 0.01734 0.27173 0.48092 0.05031 -0.00678 0.00939 0.00690 0.00555 0.27065 0.47083 0.04110 0.00336 0.00795 0.00329 0.01062 0.27188 0.47979 0.04063 -0.00986 0.00733 0.00460 0.00972 0.26295 0.50504 0.16881 -0.28142 0.00212 0.00726 0.00186 1.10561 0.88449 0.14766 0.14282 0.22669 0.80020 0.41674 0.40922 0.54999 0.74143 0.30969 0.29558 0.44140 -1.16341 0.09821 0.05317 0.05300 0.01411 0.01651 0.02338 0.02525 0.02003 1.10561 0.88448 0.21428 0.14283 0.16005 0.80016 0.52877 0.40914 0.43767 0.74171 0.41954 0.29692 0.33170 -1.14144 -0.00226 0.05676 0.13932 0.02652 0.01404 0.01732 0.01567 0.02576 0.77757 1.18735 0.89529 1.08753 1.00131 1.05501 0.19438 -0.00574 0.06733 -0.00906 1.54121 1.54821 1.54218 0.43020 0.41702 0.42838 0.39195 0.31988 0.38216 1.05002 0.82753 1.02013 0.51284 0.26369 0.48711 0.00300 0.00122 0.00811 0.00686 0.00469 0.77758 1.18734 0.89528 1.08764 1.00384 1.05159 -0.05938 0.02262 -0.04108 -0.02869 1.55036 1.54065 1.54071 0.41302 0.43129 0.43119 0.29759 0.39751 0.39693 0.76117 1.06964 1.06822 0.16738 0.53953 0.52554 0.00392 0.00540 0.00044 0.01076 0.00375 0.77757 1.18735 0.89520 1.08775 1.00401 1.04978 -0.11584 -0.03981 -0.00427 -0.02781 1.54256 1.54578 1.54328 0.42764 0.42160 0.42635 0.37831 0.34498 0.37042 1.00539 0.90415 0.98834 0.44125 0.34679 0.42827 0.00316 0.00372 0.00787 0.00375 0.00631 0.77757 1.18735 0.89529 1.08753 1.00131 1.05495 0.20713 0.00002 0.06995 -0.02084 1.54247 1.54845 1.54068 0.42783 0.41659 0.43119 0.37906 0.31743 0.39749 1.01128 0.82046 1.06591 0.48037 0.25624 0.52758 0.00406 0.00102 0.00347 0.00628 0.00904 0.77757 1.18735 0.89520 1.08776 1.00401 1.04985 -0.13944 -0.02474 -0.00710 -0.04394 1.54466 1.54552 1.54145 0.42377 0.42210 0.42972 0.35593 0.34772 0.38994 0.94650 0.91277 1.03887 0.37698 0.35603 0.48287 0.00358 0.00338 0.00402 0.00378 0.01000 0.77758 1.18734 0.89529 1.08763 1.00385 1.05196 -0.05264 -0.03102 -0.03995 0.02664 1.54033 1.54068 1.55071 0.43189 0.43124 0.41237 0.40108 0.39723 0.29375 1.07824 1.06885 0.75195 0.53332 0.53790 0.15773 0.01522 0.00450 0.00377 0.00034 0.00050 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C N N N B C H H H H C C Cl Cl Cl Cl Cl Cl -0.729445 0.149103 -0.543411 0.328391 -0.010943 -0.094622 -0.528852 -0.362869 0.181984 0.192204 0.195908 0.333367 0.388227 0.375456 -0.437391 -0.051737 0.046161 -0.447172 0.073911 -0.058269 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 78 79 80 81 82 83 84 85 86 87 O O O O O V V V V V -0.316945 -0.314234 -0.309143 -0.298764 -0.273092 0.070983 0.081520 0.090592 0.098105 0.099259 1.613494 1.970506 2.196997 2.099392 1.613510 0.231729 1.543051 1.419806 0.617464 1.093001 3.136679238203D+03 -19.5849 5.9046 -7.6767 21.8487 -234.1384 -124.6007 -166.8874 17.4052 -33.3767 5.1559 -58.9296 50.6082 8.3214 17.4052 -33.3767 5.1559 -2228.9818 13.6008 -815.1490 -543.1589 47.5864 -378.5624 -676.9565 -1.1641 -234.0125 18.7024 -19706.8937 -1651.0413 -5397.1426 534.6091 -3626.2725 399.4073 295.1547 -3375.9038 330.3775 -3024.3234 -4027.3870 -1127.0379 161.8268 -969.2804 134.3944 0 -3143.9681803 6.794E-9 1.43E-5 -43.8127045,37.6259345,6.18677,12.9403171,-24.814745,3.8332845 C01 [X(C5H5B1Cl6N3)] 0.131218 2.5719897 0.2268429 0.000008271 -0.000005137 -0.000014551 0.000011463 0.000001454 -0.000017432 -0.000002839 0.000005607 0.000018468 -0.000002481 0.000003259 0.000001740 -0.000008859 -0.000013512 0.000000495 -0.000016234 0.000001410 0.000013852 -0.000011794 -0.000001081 0.000016667 -0.000001940 -0.000010354 -0.000010762 0.000009508 -0.000010859 -0.000032964 0.000006279 -0.000003995 -0.000011366 0.000015471 0.000004300 -0.000016888 -0.000012555 0.000001923 0.000022842 0.000018787 0.000018644 0.000008737 -0.000005608 -0.000007391 -0.000009067 0.000016802 0.000023688 -0.000004173 0.000000302 0.000031297 0.000023283 0.000003142 0.000025416 0.000021431 0.000001182 -0.000017471 -0.000023428 -0.000010821 -0.000016318 0.000005018 -0.000018076 -0.000030882 0.000008100 325.60260000000005 AuxInfo=1/0/N:8,1,3,13,14,7,15,16,17,18,19,20,6,5,4/E:(4,5)(7,8,9,10,11,12)/CRV:2.3,3.3,6.4,13.2,14.2/rA:20nC3HC3NN2N2B4CHHHHCCClClClClClCl/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;s7;s13;s13;s13;s14;s14;s14;/rC:3.0392,1.8524,.893;3.6345,2.5818,1.4153;3.0716,.4746,.8746;2.0381,2.209,.0621;1.4569,1.1222,-.4571;2.071,.0839,.0227;4.0287,-.5764,1.6223;1.5433,3.5324,-.2456;2.3787,4.1967,-.4695;.8978,3.4536,-1.1188;.9713,3.9343,.5933;3.6933,-1.7061,1.3487;3.8148,-.4611,3.2675;5.5746,-.4362,1.0249;4.2974,1.1234,4.0182;2.0425,-.662,3.6083;4.6497,-1.7461,4.2242;6.3797,1.1719,1.2973;6.7323,-1.6885,1.622;5.4869,-.6565,-.7747; Gaussian 16 GINC-IRENE3264 ZOUBRITL MeQHBC2Cl6-H- ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.60260000000005 AuxInfo=1/0/N:8,1,3,13,14,7,15,16,17,18,19,20,6,5,4/E:(4,5)(7,8,9,10,11,12)/CRV:2.3,3.3,6.4,13.2,14.2/rA:20nC3HC3NN2N2B4CHHHHCCClClClClClCl/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;s7;s13;s13;s13;s14;s14;s14;/rC:3.0392,1.8524,.893;3.6345,2.5818,1.4153;3.0716,.4746,.8746;2.0381,2.209,.0621;1.4569,1.1222,-.4571;2.071,.0839,.0227;4.0287,-.5764,1.6223;1.5433,3.5324,-.2456;2.3787,4.1967,-.4695;.8978,3.4536,-1.1188;.9713,3.9343,.5933;3.6933,-1.7061,1.3487;3.8148,-.4611,3.2675;5.5746,-.4362,1.0249;4.2974,1.1234,4.0182;2.0425,-.662,3.6083;4.6497,-1.7461,4.2242;6.3797,1.1719,1.2973;6.7323,-1.6885,1.622;5.4869,-.6565,-.7747; MeQHBC2Cl6-H- Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 3 3 4 4 5 7 7 7 8 8 8 13 13 13 14 14 14 2 3 4 6 7 5 8 6 12 13 14 9 10 11 15 16 17 18 19 20 1.0767 1.3783 1.349 1.371 1.6062 1.3373 1.446 1.2983 1.2098 1.663 1.6632 1.0905 1.0887 1.092 1.8185 1.8159 1.8065 1.819 1.8069 1.8152 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 1 1 6 1 1 5 4 3 3 3 3 12 12 13 4 4 4 9 9 10 7 7 7 15 15 16 7 7 7 18 18 19 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 3 4 4 6 7 7 5 8 8 6 5 12 13 14 13 14 14 9 10 11 10 11 11 15 16 17 16 17 17 18 19 20 19 20 20 132.1228 122.0073 105.8697 106.0269 131.4464 122.5228 110.2945 128.8254 120.8242 107.5086 110.2998 109.911 109.7879 109.3567 104.6438 104.7837 117.9724 109.8169 107.8988 110.6483 109.4862 109.5606 109.4022 115.7616 107.6686 114.5265 106.1362 106.1694 105.8473 115.6048 114.7338 107.5175 106.2402 106.0863 105.9285 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 3 3 3 12 12 12 14 14 14 3 3 3 12 12 12 13 13 13 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 6 7 6 7 5 8 5 8 5 5 12 13 14 12 13 14 6 6 9 10 11 9 10 11 3 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 -179.95 -0.6733 -0.1151 179.1616 -179.9272 -2.6724 0.2171 177.4719 -0.0265 -179.3835 178.5454 63.9586 -66.9415 -2.2791 -116.866 112.234 -0.2371 -177.7468 47.67 166.9445 -73.4013 -135.3286 -16.054 103.6002 0.1594 -64.3379 54.1905 171.601 177.7515 -63.7201 53.6904 61.8136 -179.658 -62.2475 62.8443 -172.9474 -55.4149 -179.3785 -55.1702 62.3624 -63.5162 60.6921 178.2246 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00048 0.00640 0.00812 0.01077 0.01191 0.01300 0.01848 0.03745 0.03984 0.04785 0.05501 0.06033 0.06064 0.06462 0.06750 0.07333 0.07539 0.09089 0.10403 0.13361 0.14196 0.14750 0.15163 0.15851 0.15937 0.16848 0.17102 0.17569 0.17816 0.17878 0.18921 0.18930 0.19302 0.21848 0.21976 0.22659 0.24627 0.25399 0.27744 0.28244 0.33633 0.34040 0.34572 0.35249 0.36068 0.36947 0.38287 0.39287 0.41392 0.43115 0.45101 0.48823 0.55044 0.57291 Angle between quadratic step and forces= 67.92 degrees. 1 2 0.00014716 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2.03470 2.60452 2.54929 2.59074 3.03524 2.52720 2.73255 2.45345 2.28622 3.14270 3.14302 2.06083 2.05733 2.06354 3.43654 3.43150 3.41379 3.43734 3.41460 3.43015 2.30598 2.12943 1.84778 1.85052 2.29417 2.13843 1.92500 2.24843 2.10878 1.87638 1.92509 1.91831 1.91616 1.90864 1.82638 1.82882 2.05901 1.91667 1.88319 1.93118 1.91089 1.91219 1.90943 2.02042 1.87917 1.99886 1.85243 1.85301 1.84738 2.01769 2.00248 1.87653 1.85424 1.85156 1.84880 -3.14072 -0.01175 -0.00201 3.12696 -3.14032 -0.04664 0.00379 3.09747 -0.00046 -3.13083 3.11621 1.11629 -1.16835 -0.03978 -2.03970 1.95885 -0.00414 -3.10227 0.83200 2.91373 -1.28109 -2.36193 -0.28020 1.80816 0.00278 -1.12291 0.94580 2.99500 3.10235 -1.11213 0.93707 1.07885 -3.13562 -1.08642 1.09684 -3.01850 -0.96717 -3.13075 -0.96290 1.08843 -1.10857 1.05928 3.11061 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00000 -0.00001 0.00004 0.00001 -0.00001 -0.00001 -0.00000 0.00006 -0.00001 -0.00002 0.00003 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00003 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00003 -0.00002 0.00003 -0.00002 0.00000 -0.00002 0.00004 -0.00001 -0.00007 0.00003 0.00003 0.00002 -0.00006 0.00006 -0.00001 -0.00000 -0.00001 -0.00000 -0.00004 0.00005 0.00001 0.00001 -0.00001 -0.00002 -0.00023 0.00003 -0.00018 -0.00000 0.00006 -0.00005 0.00001 -0.00001 0.00018 0.00019 0.00016 0.00015 -0.00005 -0.00009 -0.00009 0.00005 -0.00001 -0.00020 -0.00027 -0.00022 -0.00013 -0.00020 -0.00015 -0.00002 0.00011 0.00006 0.00004 0.00011 0.00005 0.00004 0.00010 0.00005 0.00004 0.00006 0.00003 0.00002 0.00002 -0.00001 -0.00002 0.00004 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00000 -0.00001 0.00004 0.00001 -0.00001 -0.00001 -0.00000 0.00006 -0.00001 -0.00002 0.00003 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00003 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00003 -0.00002 0.00003 -0.00002 0.00000 -0.00002 0.00004 -0.00001 -0.00007 0.00003 0.00003 0.00002 -0.00006 0.00006 -0.00001 -0.00000 -0.00001 -0.00000 -0.00004 0.00005 0.00001 0.00001 -0.00001 -0.00002 -0.00023 0.00003 -0.00018 -0.00000 0.00006 -0.00005 0.00001 -0.00001 0.00018 0.00019 0.00016 0.00015 -0.00005 -0.00009 -0.00009 0.00005 -0.00001 -0.00020 -0.00027 -0.00022 -0.00013 -0.00020 -0.00015 -0.00002 0.00011 0.00006 0.00004 0.00011 0.00005 0.00004 0.00010 0.00005 0.00004 0.00006 0.00003 0.00002 0.00002 -0.00001 -0.00002 0.00004 0.00001 0.00000 2.03471 2.60451 2.54929 2.59076 3.03525 2.52722 2.73254 2.45344 2.28621 3.14268 3.14305 2.06084 2.05733 2.06353 3.43654 3.43156 3.41378 3.43732 3.41462 3.43011 2.30596 2.12943 1.84778 1.85051 2.29421 2.13840 1.92500 2.24842 2.10879 1.87637 1.92511 1.91829 1.91619 1.90861 1.82641 1.82880 2.05901 1.91665 1.88323 1.93117 1.91082 1.91222 1.90945 2.02044 1.87911 1.99892 1.85241 1.85301 1.84738 2.01768 2.00244 1.87658 1.85425 1.85156 1.84879 -3.14074 -0.01198 -0.00197 3.12678 -3.14033 -0.04658 0.00374 3.09748 -0.00047 -3.13065 3.11640 1.11644 -1.16820 -0.03983 -2.03978 1.95876 -0.00409 -3.10228 0.83180 2.91346 -1.28131 -2.36206 -0.28040 1.80802 0.00276 -1.12280 0.94586 2.99504 3.10245 -1.11207 0.93711 1.07896 -3.13557 -1.08639 1.09690 -3.01847 -0.96715 -3.13073 -0.96291 1.08841 -1.10853 1.05929 3.11061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.000532 0.000147 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.352339e-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 1 1 1 3 3 4 4 5 7 7 7 8 8 8 13 13 13 14 14 14 2 3 4 6 7 5 8 6 12 13 14 9 10 11 15 16 17 18 19 20 1.0767 1.3783 1.349 1.371 1.6062 1.3373 1.446 1.2983 1.2098 1.663 1.6632 1.0905 1.0887 1.092 1.8185 1.8159 1.8065 1.819 1.8069 1.8152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 6 1 1 5 4 3 3 3 3 12 12 13 4 4 4 9 9 10 7 7 7 15 15 16 7 7 7 18 18 19 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 3 4 4 6 7 7 5 8 8 6 5 12 13 14 13 14 14 9 10 11 10 11 11 15 16 17 16 17 17 18 19 20 19 20 20 132.1228 122.0073 105.8697 106.0269 131.4464 122.5228 110.2945 128.8254 120.8242 107.5086 110.2998 109.911 109.7879 109.3567 104.6438 104.7837 117.9724 109.8169 107.8988 110.6483 109.4862 109.5606 109.4022 115.7616 107.6686 114.5265 106.1362 106.1694 105.8473 115.6048 114.7338 107.5175 106.2402 106.0863 105.9285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 3 3 3 12 12 12 14 14 14 3 3 3 12 12 12 13 13 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 6 7 6 7 5 8 5 8 5 5 12 13 14 12 13 14 6 6 9 10 11 9 10 11 3 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 -179.95 -0.6733 -0.1151 179.1616 -179.9272 -2.6724 0.2171 177.4719 -0.0265 -179.3835 178.5454 63.9586 -66.9415 -2.2791 -116.866 112.234 -0.2371 -177.7468 47.67 166.9445 -73.4013 -135.3286 -16.054 103.6002 0.1594 -64.3379 54.1905 171.601 177.7515 -63.7201 53.6904 61.8136 -179.658 -62.2475 62.8443 -172.9474 -55.4149 -179.3785 -55.1702 62.3624 -63.5162 60.6921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.076718 0.000000 1.378254 2.247130 0.000000 1.349026 2.125781 2.176306 0.000000 2.204503 3.221616 2.190929 1.337337 0.000000 2.196010 3.259415 1.370958 2.125747 1.298312 0.000000 2.722132 3.189475 1.606179 3.762353 3.718016 2.612870 0.000000 2.521265 2.834733 3.597301 1.446005 2.420987 3.498988 5.152553 0.000000 2.790780 2.781645 4.017494 2.085528 3.209703 4.153567 5.466321 1.090545 0.000000 3.346193 3.830343 4.192064 2.060059 2.487148 3.746316 5.792877 1.088695 1.779507 0.000000 2.949678 3.098042 4.057071 2.096894 3.040861 4.044846 5.545554 1.091980 1.783006 1.779755 0.000000 3.646709 4.288891 2.316678 4.441079 4.032613 2.755709 1.209813 5.882729 6.314837 6.366029 6.308270 0.000000 3.404711 3.566877 2.674714 4.534410 4.683947 3.723739 1.663044 5.783587 6.141882 6.563042 5.878486 2.290557 0.000000 3.418053 3.608998 2.667764 4.520047 4.645501 3.680984 1.663213 5.797895 5.823300 6.449705 6.362235 2.292775 2.850746 0.000000 3.446909 3.056352 3.435947 4.683351 5.300637 4.690517 2.949863 5.618583 5.767670 6.586021 5.540237 3.936658 1.818539 3.608773 0.000000 3.832486 4.226774 3.134329 4.562645 4.478080 3.662380 2.810023 5.717865 6.351955 6.371271 5.600267 2.986791 1.815872 4.381795 2.905168 0.000000 5.161319 5.258405 4.317615 6.307626 6.351043 5.258374 2.919487 7.582293 7.905973 8.346315 7.679898 3.030641 1.806501 3.578572 2.898317 2.890054 0.000000 3.432980 3.088342 3.407107 4.631506 5.226366 4.623112 2.947839 5.598532 5.317797 6.410538 6.113718 3.937387 3.623233 1.818962 3.426661 5.245518 4.480440 0.000000 5.167975 5.279646 4.317189 6.297544 6.328721 5.236984 2.923374 7.594180 7.613385 8.245883 8.115621 3.051314 3.567380 1.806926 4.424639 5.195500 3.333428 2.900339 0.000000 3.881580 4.325983 3.135760 4.561277 4.416552 3.584994 2.806864 5.777437 5.771239 6.170197 6.583108 2.971161 4.378774 1.815157 5.249243 5.574429 5.184278 2.903983 2.891368 0.000000 0.3730290 0.2963132 0.2162245 1 -3143.96818031 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.31D-14 1.59D-09 XBig12= 9.07D+01 1.56D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.31D-14 1.59D-09 XBig12= 1.51D+01 4.39D-01. 60 vectors produced by pass 2 Test12= 4.31D-14 1.59D-09 XBig12= 4.87D-01 8.31D-02. 60 vectors produced by pass 3 Test12= 4.31D-14 1.59D-09 XBig12= 1.22D-02 9.06D-03. 60 vectors produced by pass 4 Test12= 4.31D-14 1.59D-09 XBig12= 2.07D-04 1.30D-03. 60 vectors produced by pass 5 Test12= 4.31D-14 1.59D-09 XBig12= 2.19D-06 1.28D-04. 60 vectors produced by pass 6 Test12= 4.31D-14 1.59D-09 XBig12= 2.17D-08 1.17D-05. 51 vectors produced by pass 7 Test12= 4.31D-14 1.59D-09 XBig12= 1.87D-10 1.06D-06. 6 vectors produced by pass 8 Test12= 4.31D-14 1.59D-09 XBig12= 1.37D-12 1.05D-07. 3 vectors produced by pass 9 Test12= 4.31D-14 1.59D-09 XBig12= 9.93D-15 8.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 480 with 63 vectors. Isotropic polarizability for W= 0.000000 199.54 Bohr**3. 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0.00787 0.00375 0.00631 0.77757 1.18735 0.89529 1.08753 1.00131 1.05495 0.20713 0.00002 0.06995 -0.02084 1.54247 1.54845 1.54068 0.42783 0.41659 0.43119 0.37906 0.31743 0.39749 1.01128 0.82046 1.06591 0.48037 0.25624 0.52758 0.00406 0.00102 0.00347 0.00628 0.00904 0.77757 1.18735 0.89520 1.08776 1.00401 1.04985 -0.13944 -0.02474 -0.00710 -0.04394 1.54466 1.54552 1.54145 0.42377 0.42210 0.42972 0.35593 0.34772 0.38994 0.94650 0.91277 1.03887 0.37698 0.35603 0.48287 0.00358 0.00338 0.00402 0.00378 0.01000 0.77758 1.18734 0.89529 1.08763 1.00385 1.05196 -0.05264 -0.03102 -0.03995 0.02664 1.54033 1.54068 1.55071 0.43189 0.43124 0.41237 0.40108 0.39723 0.29375 1.07824 1.06885 0.75195 0.53332 0.53790 0.15773 0.01522 0.00450 0.00377 0.00034 0.00050 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C N N N B C H H H H C C Cl Cl Cl Cl Cl Cl -0.729445 0.149103 -0.543411 0.328392 -0.010943 -0.094622 -0.528852 -0.362869 0.181984 0.192204 0.195908 0.333367 0.388227 0.375455 -0.437391 -0.051737 0.046161 -0.447172 0.073911 -0.058269 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 8 13 14 15 16 17 18 19 20 C C N N N B C C C Cl Cl Cl Cl Cl Cl -0.580341 -0.543411 0.328392 -0.010943 -0.094622 -0.195486 0.207227 0.388227 0.375455 -0.437391 -0.051737 0.046161 -0.447172 0.073911 -0.058269 -1.00000 198.032 -15.000 211.205 18.766 -10.150 189.385 189.277 -2.132 214.764 21.039 0.005 180.437 -11.6700 -0.0031 -0.0016 0.0022 12.9016 23.7640 43.5413 56.0190 66.7480 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.7205 55.4228 66.3302 76.5340 109.3148 124.4733 140.7258 156.1510 169.2537 191.0292 193.1737 196.1284 231.3376 281.8585 283.3789 293.3674 299.1495 326.9613 387.3518 393.2720 404.4012 568.3282 593.4012 649.4255 676.9028 683.6395 721.3265 739.8608 769.3935 770.3581 793.0221 848.1813 902.3841 965.7624 1014.3899 1058.0084 1078.6694 1098.5924 1130.5451 1151.1212 1188.5931 1288.3971 1318.5348 1375.9399 1453.4798 1481.8530 1491.2118 1524.0677 1575.2682 2492.8610 3061.6558 3138.7367 3173.9224 3303.8485 5.4151 3.2781 13.9864 1.9738 3.6092 11.3868 12.8452 21.5212 27.2743 7.3560 5.9324 9.8856 12.9805 23.3212 28.3479 29.0789 24.0159 9.3389 16.6606 13.7857 4.0958 7.3456 6.2040 5.5699 5.3343 8.9149 12.7382 6.8149 4.9813 11.3483 4.6962 1.5221 4.4385 3.0753 2.1582 2.3464 2.8591 3.0250 1.5201 1.3433 1.6736 7.5209 4.4862 6.1073 1.3020 2.1029 1.0430 1.5753 5.1228 1.0874 1.0347 1.1045 1.1039 1.0990 0.0058 0.0059 0.0363 0.0068 0.0254 0.1039 0.1499 0.3092 0.4603 0.1582 0.1304 0.2240 0.4093 1.0916 1.3412 1.4745 1.2663 0.5882 1.4728 1.2562 0.3947 1.3979 1.2871 1.3841 1.4401 2.4548 3.9050 2.1979 1.7374 3.9680 1.7401 0.6452 2.1295 1.6900 1.3084 1.5475 1.9600 2.1511 1.1447 1.0487 1.3930 7.3556 4.5953 6.8124 1.6206 2.7206 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