Gaussian 16 GINC-IRENE3520 ZOUBRITL MePBF2-H2 ES64L-G16RevC.01 1-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=(maxstep=10) freq wb97xd/genECP scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 124.8640064 0 1 AuxInfo=1/0/N:1,4,5,8,11,12,13,9,10/E:(6,7)/CRV:2.3,3.3,4.3,5.4/rA:16nCHHC3C3HHC3NNB4FFHHH/rB:s1;s1;;;s4;s5;s1s4s5;s4;s5s9;s10;s11;s11;s9;s11;s1;/rC:1.2897,5.1334,-1.2418;2.1321,4.5804,-.8299;.8941,5.7761,-.45;1.3295,7.2823,-2.6856;2.7011,5.6942,-3.3731;.6152,7.9277,-2.1976;3.2807,4.7951,-3.5107;1.7636,6.0019,-2.3747;1.9831,7.6737,-3.7902;2.8161,6.7191,-4.211;3.7071,6.9802,-5.5522;4.893,6.2888,-5.3739;2.8994,6.3996,-6.5481;1.9573,8.5305,-4.3271;3.8451,8.1793,-5.665;.5086,4.4702,-1.5501; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MePBF2-H2_WB97XD_TZ.log nprocshared=64 mem=30GB chk=MePBF2-H2_WB97XD_TZ.chk # opt=(maxstep=10) freq wb97xd/genECP scrf=(solvent=toluene,pcm) nosym 1/6=300,8=10,18=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=10,18=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=10,18=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 MePBF2-H2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 4 4 4 5 5 5 9 9 10 11 11 11 2 3 8 16 6 8 9 7 8 10 10 14 11 12 13 15 1.0887 1.0938 1.5042 1.07 1.0793 1.3873 1.3418 1.0786 1.4037 1.3288 1.335 1.0114 1.6313 1.3843 1.4076 1.2123 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 2 2 2 3 3 8 6 6 8 7 7 8 1 1 4 4 4 10 5 5 9 10 10 10 12 12 13 1 1 1 1 1 1 4 4 4 5 5 5 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 3 8 16 8 16 16 8 9 9 8 10 10 4 5 5 10 14 14 9 11 11 12 13 15 13 15 15 107.7213 109.5412 111.0363 108.6593 107.9849 111.7718 131.1213 121.347 107.5308 129.2288 121.0655 109.7056 127.0913 128.2857 104.5942 110.7858 132.1929 117.0195 107.3832 133.5647 119.0484 106.3841 101.6689 107.275 112.1317 114.1132 114.0471 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 2 2 3 3 16 16 6 6 9 9 6 6 8 8 7 7 10 10 7 7 8 8 4 4 14 14 5 5 5 9 9 9 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 4 5 4 5 4 5 1 5 1 5 10 14 10 14 1 4 1 4 9 11 9 11 5 11 5 11 12 13 15 12 13 15 -142.2154 40.0458 -24.7789 157.4824 94.2862 -83.4526 2.0993 -179.7347 -178.2531 -0.087 179.6616 0.1638 -0.0276 -179.5254 -1.7786 -179.9149 178.3104 0.1741 179.8869 0.6197 -0.1936 -179.4608 0.1382 179.5309 179.7206 -0.8868 -32.4291 85.0672 -154.9348 148.3708 -94.1329 25.8651 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 31 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00134 0.00525 0.00855 0.01505 0.02240 0.02308 0.04314 0.04845 0.06423 0.07232 0.07308 0.11539 0.12071 0.14793 0.15547 0.15989 0.16091 0.16215 0.16417 0.18055 0.20988 0.23460 0.23601 0.24777 0.27147 0.30137 0.31778 0.33748 0.34488 0.35002 0.36126 0.36432 0.38277 0.42571 0.44004 0.45699 0.47389 0.49669 0.55966 0.56470 0.62286 -9.58842142e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.06429 2.06156 2.82639 2.06378 2.03747 2.61674 2.53436 2.03881 2.64881 2.50895 2.51942 1.90945 3.05654 2.64616 2.67474 2.28239 1.88422 1.93951 1.88288 1.93233 1.88424 1.93849 2.28704 2.11395 1.88218 2.27125 2.09227 1.91966 2.23175 2.23149 1.81992 1.93069 2.28601 2.06585 1.87231 2.30450 2.10510 1.85817 1.79144 1.88868 1.92722 1.98537 1.99674 -2.03418 1.09908 0.05962 -3.09030 2.15278 -0.99714 0.00275 -3.13205 3.13907 0.00426 3.13109 0.02948 -0.00585 -3.10746 0.00785 -3.14053 -3.13615 -0.00134 3.13737 0.05146 -0.00211 -3.08802 0.00496 3.09850 3.11225 -0.07739 1.33666 -2.92105 -0.80389 -1.74315 0.28233 2.39950 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00000 0.00006 -0.00002 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00004 -0.00003 0.00002 -0.00008 0.00006 -0.00002 -0.00001 0.00002 -0.00001 0.00001 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 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00004 -0.00003 -0.00000 -0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00013 0.00006 -0.00006 0.00002 -0.00001 -0.00003 0.00008 -0.00006 0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00000 -0.00007 0.00007 0.00000 -0.00001 -0.00004 0.00004 0.00001 -0.00006 0.00006 0.00009 -0.00004 -0.00004 -0.00008 -0.00005 0.00012 -0.00004 -0.00007 -0.00011 -0.00015 -0.00011 -0.00015 -0.00001 0.00001 -0.00009 -0.00007 -0.00001 0.00018 0.00006 0.00025 0.00008 0.00005 0.00008 0.00005 -0.00001 -0.00010 -0.00001 -0.00010 -0.00003 0.00004 -0.00019 -0.00012 0.00029 0.00022 0.00032 0.00020 0.00013 0.00023 -0.00001 -0.00000 0.00002 -0.00002 0.00000 0.00005 -0.00001 -0.00001 -0.00003 0.00002 -0.00002 0.00002 0.00008 0.00003 0.00009 -0.00007 0.00001 0.00001 0.00003 -0.00003 -0.00000 -0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00005 -0.00001 -0.00007 0.00007 -0.00000 -0.00001 0.00014 -0.00013 0.00003 -0.00027 0.00023 -0.00008 -0.00000 0.00009 0.00004 -0.00004 0.00000 -0.00013 0.00001 -0.00014 0.00000 -0.00016 -0.00003 0.00015 0.00004 0.00008 -0.00003 -0.00003 0.00007 0.00003 0.00013 -0.00015 -0.00004 -0.00009 0.00002 0.00005 0.00027 -0.00000 0.00022 -0.00002 -0.00023 -0.00010 -0.00031 -0.00022 -0.00022 -0.00017 0.00004 0.00004 0.00008 -0.00001 0.00001 0.00006 -0.00004 -0.00000 0.00002 0.00001 -0.00000 -0.00002 -0.00000 -0.00004 0.00000 -0.00006 0.00009 0.00003 -0.00005 -0.00000 -0.00002 0.00010 -0.00009 0.00004 -0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00003 -0.00001 -0.00014 0.00014 -0.00000 -0.00002 0.00010 -0.00009 0.00003 -0.00033 0.00029 0.00001 -0.00004 0.00005 -0.00004 -0.00009 0.00012 -0.00017 -0.00007 -0.00025 -0.00014 -0.00028 -0.00017 0.00014 0.00005 -0.00002 -0.00010 -0.00004 0.00024 0.00010 0.00038 -0.00007 0.00001 -0.00001 0.00007 0.00004 0.00018 -0.00001 0.00012 -0.00005 -0.00019 -0.00029 -0.00043 0.00007 0.00001 0.00015 0.00024 0.00017 0.00031 2.06428 2.06156 2.82645 2.06374 2.03747 2.61676 2.53437 2.03880 2.64878 2.50895 2.51938 1.90945 3.05648 2.64625 2.67477 2.28234 1.88422 1.93949 1.88298 1.93224 1.88428 1.93847 2.28702 2.11396 1.88219 2.27124 2.09229 1.91965 2.23161 2.23163 1.81992 1.93066 2.28611 2.06576 1.87234 2.30417 2.10539 1.85817 1.79140 1.88873 1.92718 1.98528 1.99686 -2.03435 1.09901 0.05937 -3.09044 2.15251 -0.99731 0.00289 -3.13200 3.13905 0.00416 3.13105 0.02973 -0.00575 -3.10708 0.00778 -3.14052 -3.13616 -0.00127 3.13740 0.05163 -0.00212 -3.08790 0.00490 3.09831 3.11196 -0.07782 1.33673 -2.92104 -0.80374 -1.74291 0.28251 2.39981 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000017 0.000657 0.000185 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.641467e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 4 4 4 5 5 5 9 9 10 11 11 11 2 3 8 16 6 8 9 7 8 10 10 14 11 12 13 15 1.0924 1.0909 1.4957 1.0921 1.0782 1.3847 1.3411 1.0789 1.4017 1.3277 1.3332 1.0104 1.6175 1.4003 1.4154 1.2078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 2 2 2 3 3 8 6 6 8 7 7 8 1 1 4 4 4 10 5 5 9 10 10 10 12 12 13 1 1 1 1 1 1 4 4 4 5 5 5 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 3 8 16 8 16 16 8 9 9 8 10 10 4 5 5 10 14 14 9 11 11 12 13 15 13 15 15 107.9578 111.1257 107.8808 110.7144 107.9592 111.0673 131.0378 121.1204 107.8411 130.1333 119.878 109.9886 127.8697 127.8551 104.2739 110.6201 130.9787 118.3644 107.2753 132.0382 120.6133 106.4651 102.6421 108.2131 110.4216 113.7531 114.4049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 3 3 16 16 6 6 9 9 6 6 8 8 7 7 10 10 7 7 8 8 4 4 14 14 5 5 5 9 9 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 4 5 4 5 4 5 1 5 1 5 10 14 10 14 1 4 1 4 9 11 9 11 5 11 5 11 12 13 15 12 13 -116.5501 62.9727 3.416 -177.0612 123.3455 -57.1318 0.1577 -179.4535 179.8553 0.2441 179.3984 1.6892 -0.3351 -178.0443 0.4496 -179.9392 -179.688 -0.0767 179.7578 2.9482 -0.1209 -176.9305 0.2839 177.5311 178.3187 -4.4342 76.5849 -167.3636 -46.0593 -99.8749 16.1766 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 7 No pseudopotential on this center. 10 7 No pseudopotential on this center. 11 5 No pseudopotential on this center. 12 9 No pseudopotential on this center. 13 9 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.8640064 AuxInfo=1/0/N:1,4,5,8,11,12,13,9,10/E:(6,7)/CRV:2.3,3.3,4.3,5.4/rA:16nCHHC3C3HHC3NNB4FFHHH/rB:s1;s1;;;s4;s5;s1s4s5;s4;s5s9;s10;s11;s11;s9;s11;s1;/rC:1.2897,5.1334,-1.2418;2.1321,4.5804,-.8299;.8941,5.7761,-.45;1.3294,7.2823,-2.6856;2.7011,5.6942,-3.3731;.6152,7.9277,-2.1976;3.2807,4.7951,-3.5107;1.7636,6.0019,-2.3747;1.9831,7.6737,-3.7901;2.8161,6.7191,-4.211;3.7071,6.9802,-5.5522;4.893,6.2888,-5.3739;2.8994,6.3996,-6.5482;1.9573,8.5305,-4.3271;3.8451,8.1793,-5.665;.5086,4.4702,-1.5501; 0.000000 1.088652 0.000000 1.093839 1.762550 0.000000 2.589197 3.374667 2.730633 0.000000 2.617096 2.834163 3.437557 2.208220 0.000000 3.029228 3.921192 2.785880 1.079287 3.274361 0.000000 3.037588 2.924492 4.003346 3.267219 1.078578 4.317729 0.000000 1.504157 2.131453 2.124094 1.387280 1.403693 2.249174 2.246918 0.000000 3.664427 4.284161 3.992956 1.341812 2.146601 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0.00471 0.03795 0.01024 -0.01811 -0.05195 0.00262 0.01504 0.00588 -0.00554 0.00959 -0.00776 -0.01228 -0.01642 0.02934 -0.08605 0.03462 0.02767 -0.01101 -0.01019 -0.00215 -0.00725 -0.04742 0.03176 -0.06200 -0.01827 0.00135 0.00403 -0.00013 0.00011 -0.00007 0.00059 0.00014 -0.00022 0.00027 -0.00022 0.00114 0.00178 -0.00006 -0.00008 0.00023 0.00061 -0.00009 0.00007 0.00013 0.00005 -0.00438 -0.00113 0.00034 0.00042 -0.00041 -0.00037 -0.00017 0.00012 -0.00028 -0.00006 -0.00070 0.00379 0.00072 0.00130 0.00066 0.00019 0.00010 0.00020 0.00012 -0.00010 -0.00110 -0.00082 0.00094 0.00075 0.00012 -0.00018 0.00014 -0.00044 -0.00011 0.00039 0.01144 -0.00261 0.00162 0.00187 -0.00073 -0.00312 -0.00392 0.00746 -0.00866 -0.00256 0.02805 -0.00640 0.01049 0.01341 0.00144 -0.00901 0.01749 0.02294 -0.02414 -0.00660 -0.00148 -0.01563 0.01571 0.00698 0.00139 -0.01440 -0.55046 0.61765 -0.57704 -0.13399 0.01277 -0.01052 -0.00455 -0.00697 0.00004 -0.05253 -0.26288 1.36218 -1.89471 -0.20980 0.00376 -0.00060 -0.00342 0.00741 -0.00450 -0.01197 0.00488 -0.00274 0.00490 -0.00093 0.00014 0.00168 -0.00609 0.00587 -0.00548 -0.01342 -0.00537 0.00753 -0.00625 -0.00219 0.00112 -0.00070 -0.00715 0.00348 -0.00575 -0.01207 0.00298 -0.00461 0.00503 -0.00084 -0.03375 -0.00182 0.09303 0.12788 0.03576 -0.01077 0.00627 0.00086 0.01477 -0.00129 -0.04122 -0.00311 0.14235 0.19722 0.05326 -0.02455 -0.00020 0.00331 -0.00091 0.00293 -0.03598 -0.00251 0.13136 0.13730 0.04787 -0.02007 0.00172 0.00758 0.05108 -0.15199 0.01310 0.01277 0.03950 0.03033 -0.01642 -0.01977 0.00349 0.19801 -0.09092 -0.34311 0.00108 0.00035 -0.00532 -0.00859 -0.00191 -0.00096 -0.00022 -0.00155 -0.00319 0.00214 -0.00048 -0.00222 0.00005 0.00005 -0.00014 0.00218 0.00005 0.00149 0.00062 0.00183 -0.00056 -0.00048 -0.00138 -0.00322 -0.00023 0.00120 -0.00027 -0.00041 -0.00003 0.00198 0.02414 -0.00560 0.00167 -0.01502 0.05563 0.00000 -0.00099 0.00258 0.00518 -0.00561 0.03591 -0.00911 -0.00023 -0.02124 0.08998 0.01183 0.02289 0.02872 -0.00021 -0.03761 0.01089 0.00342 -0.00017 -0.01160 0.05740 0.06864 -0.43441 -0.34457 0.25050 0.07741 0.00541 0.01110 -0.00416 -0.00227 0.01183 0.21300 -1.03915 -1.23240 0.36824 -2.77805 0.00402 -0.00001 0.00024 0.00077 -0.00169 0.00190 0.00021 0.00146 0.00137 -0.00056 0.00220 -0.00045 0.00004 -0.00058 0.00320 -0.00032 0.00659 0.00825 -0.00209 0.00861 -0.00200 0.00010 -0.00019 -0.00073 -0.00026 -0.00275 0.00495 0.00317 0.00120 -0.00105 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 4 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 5 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 6 H 1S 2S 3S 4S 5PX 5PY 5PZ 7 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 10 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 11 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 12 F 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 13 F 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 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|5 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|6 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|10 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|11 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|12 F 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|13 F 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10422 0.88507 0.22159 0.21770 0.20884 0.72913 0.52500 0.52197 0.51096 0.47983 0.33238 0.30684 0.23834 0.48039 0.02666 0.04233 0.08354 0.00931 0.01238 0.00817 0.01094 0.00397 0.26946 0.48034 0.03781 0.00394 0.00896 0.00504 0.00897 0.27026 0.48565 0.04907 -0.00483 0.01116 0.00554 0.00636 1.10443 0.88464 0.22052 0.21715 0.19970 0.76059 0.50421 0.50625 0.47277 0.45933 0.20836 0.22734 0.14991 0.05324 0.00418 0.04038 0.02950 0.02213 0.01656 0.01194 0.01123 0.01632 1.10443 0.88463 0.22495 0.20654 0.20634 0.76036 0.51795 0.48190 0.48403 0.47490 0.20907 0.19001 0.15071 -0.06743 0.00932 0.01911 -0.01863 0.02083 0.01246 0.01713 0.01198 0.01657 0.26829 0.48514 0.01483 -0.04809 0.01288 0.00726 0.00545 0.26861 0.48685 0.01702 -0.04212 0.01119 0.01002 0.00422 1.10433 0.88486 0.21230 0.21066 0.21748 0.74965 0.50373 0.50021 0.50848 0.41843 0.26654 0.29762 0.31268 -0.42892 -0.13947 0.00784 0.24550 0.01513 0.01816 0.01341 0.01440 0.01052 1.09528 0.89599 0.25288 0.27199 0.27703 0.85783 0.59154 0.62361 0.62773 0.61241 0.30772 0.38224 0.36233 -0.17464 0.01725 0.03575 0.02109 0.00878 0.00746 0.00965 0.00988 0.00946 1.09548 0.89584 0.24610 0.25017 0.28440 0.88066 0.57890 0.58070 0.64234 0.67324 0.31549 0.32798 0.37917 -0.04642 0.03914 -0.03503 0.02644 0.00937 0.00722 0.00767 0.01087 0.00984 1.13253 0.85501 0.18260 0.13623 0.12896 0.62148 0.39984 0.28793 0.29808 -0.00589 0.10984 0.08008 0.09942 0.04342 0.01394 0.00613 -0.00547 0.05041 0.05162 0.06281 0.06562 0.04743 1.07784 0.91686 0.41013 0.38453 0.38622 1.07238 0.81273 0.77710 0.77829 0.88787 0.62366 0.55309 0.56260 -0.12061 0.02867 0.04270 0.03373 0.00051 0.00044 0.00123 0.00052 0.00045 1.07783 0.91686 0.40727 0.36858 0.40558 1.07074 0.80640 0.75486 0.80423 0.89100 0.63013 0.50622 0.62754 -0.07328 0.02657 0.04185 0.05066 0.00038 0.00015 0.00081 0.00093 0.00068 0.26037 0.37772 -0.09040 -0.00677 0.00730 0.01773 0.01593 0.26748 0.56047 0.21192 -0.02171 0.00961 0.00091 0.00171 0.26949 0.48015 0.03914 0.00396 0.00526 0.01296 0.00476 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C H H C C H H C N N B F F H H H -0.959555 0.185481 0.176798 -0.120720 0.082836 0.254243 0.244207 0.056460 -0.103244 -0.179567 0.337980 -0.230929 -0.316002 0.418134 -0.030392 0.184271 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 30 31 32 33 34 35 36 37 38 39 O O O O O V V V V V -0.459988 -0.449332 -0.397145 -0.380151 -0.358748 0.029692 0.035300 0.048239 0.058436 0.064469 2.561085 3.296567 1.866262 1.682063 1.394247 1.655748 0.138884 0.146246 0.179376 0.287592 4.890908120163D+02 -4.5473 -0.2275 7.1741 8.4969 -72.5614 -53.6724 -117.0175 -36.5690 38.9063 46.0097 8.5223 27.4114 -35.9337 -36.5690 38.9063 46.0097 -468.9747 -1032.3853 1083.0211 -418.2807 -504.8287 354.6165 -404.1276 -763.1747 503.1572 278.8136 -2623.5228 -13800.6954 -8951.7804 -3213.7348 2284.6159 -4850.3116 6151.4044 3551.9595 7241.2573 -3962.9586 -2348.6501 -6063.5601 2486.4547 2614.6324 -2761.4514 0 -490.7947543 6.583E-9 3.295E-5 6.3361525,20.3796855,-26.7158379,-27.1881519,28.9258942,34.2070813 C01 [X(C4H7B1F2N2)] -1.7890573 -0.0894915 2.8225194 -0.000012033 -0.000022067 0.000015549 -0.000007691 -0.000000911 -0.000006953 -0.000003797 0.000005865 -0.000003751 -0.000012818 0.000004760 -0.000028429 0.000026126 -0.000010049 -0.000012567 0.000003562 0.000003010 0.000005237 -0.000002718 -0.000001159 0.000011820 0.000050177 -0.000026083 0.000003222 -0.000025943 -0.000013921 0.000045996 -0.000101478 0.000072911 -0.000020794 0.000108299 -0.000083852 0.000041001 -0.000010432 0.000002432 0.000003332 -0.000022663 0.000047879 -0.000022527 0.000040191 0.000010966 -0.000015712 -0.000018370 -0.000005007 -0.000010560 -0.000010412 0.000015225 -0.000004864 124.8640064 AuxInfo=1/0/N:1,4,5,8,11,12,13,9,10/E:(6,7)/CRV:2.3,3.3,4.3,5.4/rA:16nCHHC3C3HHC3NNB4FFHHH/rB:s1;s1;;;s4;s5;s1s4s5;s4;s5s9;s10;s11;s11;s9;s11;s1;/rC:1.4443,5.2562,-1.114;2.2265,5.3675,-.3597;.5073,5.6102,-.6817;1.0906,7.0929,-2.9025;2.8629,5.8289,-3.2198;.1967,7.6012,-2.5784;3.6607,5.1036,-3.183;1.778,6.0233,-2.3539;1.7421,7.475,-4.0108;2.8199,6.7153,-4.2074;3.7516,6.9292,-5.5121;3.3815,5.9393,-6.4307;3.3504,8.2058,-5.9733;1.5615,8.2289,-4.6589;4.9069,6.8641,-5.1657;1.3348,4.1911,-1.3289; Gaussian 16 GINC-IRENE3520 ZOUBRITL MePBF2-H2 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 0 124.8640064 AuxInfo=1/0/N:1,4,5,8,11,12,13,9,10/E:(6,7)/CRV:2.3,3.3,4.3,5.4/rA:16nCHHC3C3HHC3NNB4FFHHH/rB:s1;s1;;;s4;s5;s1s4s5;s4;s5s9;s10;s11;s11;s9;s11;s1;/rC:1.4443,5.2562,-1.114;2.2265,5.3675,-.3597;.5073,5.6102,-.6817;1.0906,7.0929,-2.9025;2.8629,5.8289,-3.2198;.1967,7.6012,-2.5784;3.6607,5.1036,-3.183;1.778,6.0233,-2.3539;1.7421,7.475,-4.0108;2.8199,6.7153,-4.2074;3.7516,6.9292,-5.5121;3.3815,5.9393,-6.4307;3.3504,8.2058,-5.9733;1.5615,8.2289,-4.6589;4.9069,6.8641,-5.1657;1.3348,4.1911,-1.3289; MePBF2-H2 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 4 4 4 5 5 5 9 9 10 11 11 11 2 3 8 16 6 8 9 7 8 10 10 14 11 12 13 15 1.0924 1.0909 1.4957 1.0921 1.0782 1.3847 1.3411 1.0789 1.4017 1.3277 1.3332 1.0104 1.6175 1.4003 1.4154 1.2078 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 8 6 6 8 7 7 8 1 1 4 4 4 10 5 5 9 10 10 10 12 12 13 1 1 1 1 1 1 4 4 4 5 5 5 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 3 8 16 8 16 16 8 9 9 8 10 10 4 5 5 10 14 14 9 11 11 12 13 15 13 15 15 107.9578 111.1257 107.8808 110.7144 107.9592 111.0673 131.0378 121.1204 107.8411 130.1333 119.878 109.9886 127.8697 127.8551 104.2739 110.6201 130.9787 118.3644 107.2753 132.0382 120.6133 106.4651 102.6421 108.2131 110.4216 113.7531 114.4049 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 3 16 16 6 6 9 9 6 6 8 8 7 7 10 10 7 7 8 8 4 4 14 14 5 5 5 9 9 9 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 4 5 4 5 4 5 1 5 1 5 10 14 10 14 1 4 1 4 9 11 9 11 5 11 5 11 12 13 15 12 13 15 -116.5501 62.9727 3.416 -177.0612 123.3455 -57.1318 0.1577 -179.4535 179.8553 0.2441 179.3984 1.6892 -0.3351 -178.0443 0.4496 -179.9392 -179.688 -0.0767 179.7578 2.9482 -0.1209 -176.9305 0.2839 177.5311 178.3187 -4.4342 76.5849 -167.3636 -46.0593 -99.8749 16.1766 137.481 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00007 0.00026 0.00493 0.00682 0.01083 0.01581 0.02011 0.04594 0.04937 0.05748 0.05753 0.06142 0.08635 0.09708 0.10229 0.11028 0.11359 0.11787 0.12175 0.12512 0.15142 0.15196 0.16894 0.17795 0.22427 0.23778 0.25431 0.27763 0.32764 0.32951 0.33961 0.34349 0.34916 0.35685 0.37472 0.37897 0.38318 0.41040 0.43991 0.47391 0.50375 0.58150 Angle between quadratic step and forces= 86.73 degrees. 1 2 3 0.01225968 0.00017201 0.00000003 0.00016623 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.06429 2.06156 2.82639 2.06378 2.03747 2.61674 2.53436 2.03881 2.64881 2.50895 2.51942 1.90945 3.05654 2.64616 2.67474 2.28239 1.88422 1.93951 1.88288 1.93233 1.88424 1.93849 2.28704 2.11395 1.88218 2.27125 2.09227 1.91966 2.23175 2.23149 1.81992 1.93069 2.28601 2.06585 1.87231 2.30450 2.10510 1.85817 1.79144 1.88868 1.92722 1.98537 1.99674 -2.03418 1.09908 0.05962 -3.09030 2.15278 -0.99714 0.00275 -3.13205 3.13907 0.00426 3.13109 0.02948 -0.00585 -3.10746 0.00785 -3.14053 -3.13615 -0.00134 3.13737 0.05146 -0.00211 -3.08802 0.00496 3.09850 3.11225 -0.07739 1.33666 -2.92105 -0.80389 -1.74315 0.28233 2.39950 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00000 0.00006 -0.00002 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00004 -0.00003 0.00002 -0.00008 0.00006 -0.00002 -0.00001 0.00002 -0.00001 0.00001 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 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00001 0.00003 0.00010 -0.00001 0.00003 0.00002 -0.00001 0.00001 -0.00000 -0.00008 0.00002 -0.00001 0.00002 0.00024 -0.00014 0.00013 -0.00006 0.00005 -0.00012 -0.00009 0.00008 -0.00003 -0.00000 0.00003 0.00001 0.00005 -0.00006 -0.00020 0.00022 -0.00001 -0.00007 0.00018 -0.00017 0.00010 -0.00065 0.00056 -0.00009 -0.00002 0.00002 -0.00013 0.00006 0.00014 -0.03538 -0.03311 -0.03533 -0.03307 -0.03547 -0.03320 0.00258 0.00073 0.00198 0.00014 -0.00069 0.00130 -0.00016 0.00183 -0.00237 -0.00053 -0.00191 -0.00006 0.00037 0.00019 -0.00003 -0.00022 0.00012 0.00024 -0.00158 -0.00146 0.00210 0.00191 0.00207 0.00191 0.00172 0.00188 -0.00016 0.00001 0.00003 0.00010 -0.00001 0.00004 0.00002 -0.00001 0.00001 -0.00000 -0.00008 0.00002 -0.00001 0.00002 0.00024 -0.00014 0.00013 -0.00006 0.00005 -0.00012 -0.00009 0.00008 -0.00003 -0.00000 0.00003 0.00001 0.00005 -0.00006 -0.00020 0.00022 -0.00001 -0.00007 0.00017 -0.00017 0.00010 -0.00065 0.00056 -0.00009 -0.00002 0.00002 -0.00013 0.00006 0.00014 -0.03538 -0.03311 -0.03533 -0.03307 -0.03547 -0.03320 0.00258 0.00073 0.00198 0.00014 -0.00069 0.00130 -0.00016 0.00183 -0.00237 -0.00053 -0.00191 -0.00006 0.00037 0.00019 -0.00003 -0.00022 0.00012 0.00024 -0.00158 -0.00146 0.00210 0.00191 0.00207 0.00191 0.00172 0.00188 2.06413 2.06156 2.82643 2.06388 2.03747 2.61678 2.53438 2.03880 2.64882 2.50895 2.51934 1.90947 3.05653 2.64618 2.67498 2.28225 1.88435 1.93945 1.88293 1.93221 1.88416 1.93857 2.28701 2.11395 1.88221 2.27126 2.09232 1.91961 2.23155 2.23171 1.81991 1.93062 2.28618 2.06568 1.87241 2.30385 2.10566 1.85808 1.79143 1.88870 1.92709 1.98542 1.99688 -2.06957 1.06597 0.02429 -3.12337 2.11732 -1.03034 0.00534 -3.13132 3.14105 0.00440 3.13040 0.03078 -0.00601 -3.10563 0.00547 -3.14106 -3.13806 -0.00140 3.13774 0.05164 -0.00214 -3.08824 0.00508 3.09874 3.11067 -0.07885 1.33876 -2.91914 -0.80182 -1.74124 0.28405 2.40137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000017 0.055489 0.012260 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.586482e-07 0.000000 1.092377 0.000000 1.090929 1.765859 0.000000 2.587895 3.276166 2.733265 0.000000 2.602842 2.966177 3.469677 2.199839 0.000000 3.033091 3.745940 2.767299 1.078183 3.265099 0.000000 3.035907 3.177718 4.056772 3.262138 1.078890 4.313120 0.000000 1.495663 2.146628 2.140422 1.384722 1.401688 2.245082 2.253497 0.000000 3.660994 4.243445 4.010602 1.341126 2.142779 2.110870 3.160711 2.203183 0.000000 3.686430 4.119839 4.358827 2.198968 1.327679 3.212359 2.086593 2.236014 1.333217 0.000000 5.240738 5.595691 5.966373 3.730580 2.693486 4.657796 2.960679 3.832757 2.567077 1.617451 0.000000 5.699683 6.206288 6.435858 4.361987 3.254357 5.267350 3.365065 4.381661 3.301815 2.420918 1.400290 0.000000 5.995469 6.389950 6.543782 3.971723 3.669999 4.672941 4.183981 4.509528 2.640483 2.370998 1.415410 2.312430 0.000000 4.627788 5.206979 4.877163 2.144044 3.086174 2.566119 4.043829 3.197563 1.010437 2.019514 2.685831 3.419699 2.219983 0.000000 5.566952 5.702810 6.405835 4.442736 3.005988 5.424275 2.929747 4.289906 3.423869 2.301317 1.207787 2.186783 2.207899 3.648395 0.000000 1.092105 1.765947 1.765655 3.310031 2.931371 3.805929 3.111311 2.145697 4.259361 4.106367 5.553089 5.768285 6.461461 5.238681 5.884349 0.000000 4.0459013 0.9402785 0.8219287 1 -490.794754267 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111 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. Keep R1 ints in memory in canonical form, NReq=1015180162. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.42D-14 1.96D-09 XBig12= 2.97D+01 2.77D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.42D-14 1.96D-09 XBig12= 3.45D+00 3.06D-01. 48 vectors produced by pass 2 Test12= 1.42D-14 1.96D-09 XBig12= 7.29D-02 4.03D-02. 48 vectors produced by pass 3 Test12= 1.42D-14 1.96D-09 XBig12= 6.58D-04 3.53D-03. 48 vectors produced by pass 4 Test12= 1.42D-14 1.96D-09 XBig12= 6.32D-06 2.78D-04. 48 vectors produced by pass 5 Test12= 1.42D-14 1.96D-09 XBig12= 4.80D-08 2.19D-05. 47 vectors produced by pass 6 Test12= 1.42D-14 1.96D-09 XBig12= 2.87D-10 1.61D-06. 14 vectors produced by pass 7 Test12= 1.42D-14 1.96D-09 XBig12= 1.60D-12 1.22D-07. 3 vectors produced by pass 8 Test12= 1.42D-14 1.96D-09 XBig12= 9.19D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 352 with 51 vectors. Isotropic polarizability for W= 0.000000 80.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 30 31 32 33 34 35 36 37 38 39 O O O O O V V V V V -0.459988 -0.449332 -0.397145 -0.380151 -0.358748 0.029692 0.035300 0.048239 0.058436 0.064469 2.561085 3.296567 1.866262 1.682063 1.394247 1.655748 0.138884 0.146246 0.179376 0.287592 4.890908123431D+02 PT12872S Mon Mar 1 12:19:39 2021 -10.35063 -10.32395 -10.30139 -6.90405 -1.26904 -1.23690 -1.21439 -0.97674 -0.94484 -0.83739 -0.74575 -0.72886 -0.69845 -0.62667 -0.59653 -0.58543 -0.56151 -0.54883 -0.54075 -0.53439 -0.51766 -0.51534 -0.48157 -0.46908 -0.45999 -0.44933 -0.39714 -0.38015 -0.35875 0.02969 0.03530 0.04824 0.05844 0.06447 0.07656 0.08803 0.09156 0.09737 0.10318 0.10488 0.11249 0.11568 0.13034 0.14162 0.15140 0.15463 0.15672 0.16082 0.16668 0.16853 0.18540 0.18778 0.18997 0.20201 0.21178 0.21368 0.22869 0.24343 0.24697 0.25385 0.25684 0.26356 0.27039 0.27281 0.28592 0.29533 0.30450 0.31320 0.32038 0.32905 0.34255 0.34875 0.35466 0.36520 0.37339 0.37988 0.38562 0.39484 0.41115 0.41429 0.42848 0.44151 0.44502 0.45489 0.47815 0.48840 0.50278 0.51945 0.53022 0.55340 0.56225 0.58473 0.59604 0.60424 0.62344 0.63630 0.64589 0.65471 0.66181 0.68098 0.68925 0.70742 0.71567 0.72278 0.74203 0.74781 0.80241 0.81258 0.83280 0.84776 0.87687 0.88143 0.91608 0.92337 0.92793 0.95526 0.97207 0.99128 1.00724 1.04162 1.07061 1.08397 1.10313 1.13089 1.15842 1.20261 1.22124 1.26538 1.28895 1.33612 1.34562 1.35676 1.42256 1.43322 1.43858 1.47947 1.49088 1.50369 1.50781 1.52546 1.53011 1.55651 1.56419 1.57744 1.58253 1.62030 1.64188 1.66367 1.66704 1.68683 1.73104 1.76959 1.80181 1.82031 1.84179 1.85447 1.88735 1.91595 1.97157 1.98066 2.00810 2.02931 2.06248 2.09864 2.12686 2.13605 2.15860 2.16819 2.19053 2.20508 2.23574 2.30118 2.33574 2.35638 2.42236 2.44415 2.49632 2.54746 2.58709 2.59366 2.61595 2.63289 2.65283 2.68565 2.70588 2.71337 2.73985 2.79187 2.79700 2.85699 2.87065 2.87969 2.89559 2.91999 2.96622 3.01482 3.04393 3.06379 3.09562 3.15291 3.20804 3.33094 3.46494 3.58650 3.59795 3.78211 3.83903 3.85536 3.88925 3.91971 3.92278 3.93871 3.96054 3.98701 3.99214 4.03321 4.13646 4.19018 4.25867 4.28746 4.30966 4.41737 4.54247 4.72730 4.80308 5.07687 5.54153 6.45000 6.50525 6.52369 6.53270 6.57279 6.70679 14.73478 23.85980 24.08505 24.12423 24.25525 35.65528 35.68214 67.00216 67.02275 30 31 32 33 34 35 36 37 38 39 O|O|O|O|O|V|V|V|V|V -0.45999 -0.44933 -0.39714 -0.38015 -0.35875 0.02969 0.03530 0.04824 0.05844 0.06447 -0.00243 -0.00001 -0.00098 -0.00095 -0.00025 -0.00059 -0.01705 -0.01442 0.00866 0.00076 -0.00391 -0.00002 -0.00157 -0.00152 -0.00041 -0.00095 -0.02753 -0.02362 0.01399 0.00126 0.05680 0.00187 0.00483 0.01343 -0.03349 0.00419 -0.00876 0.00991 0.02237 -0.01827 -0.02072 0.00508 0.00030 0.01406 -0.03889 0.00647 -0.00819 -0.01375 -0.00987 -0.02557 -0.04056 0.00391 -0.00911 0.00315 -0.03495 0.00672 0.01873 0.00656 -0.00435 -0.01985 0.01279 0.00018 0.00474 0.00435 0.00102 0.00268 0.08075 0.07817 -0.04286 -0.00445 0.08303 0.00258 0.00728 0.01981 -0.04719 0.00542 -0.01279 0.01908 0.04266 -0.04403 -0.02851 0.00716 0.00042 0.02064 -0.05487 0.00870 -0.01383 -0.02254 -0.01624 -0.06089 -0.06100 0.00555 -0.01426 0.00376 -0.04964 0.00956 0.03157 0.00948 -0.00763 -0.04717 0.00304 0.00042 0.01052 0.01707 0.00737 0.01037 0.32968 0.20382 -0.16101 -0.00858 0.06510 0.00316 0.00498 0.02337 -0.04777 0.02095 -0.02976 -0.01086 -0.05967 0.01389 -0.03198 0.00768 -0.00218 0.02514 -0.05474 0.04806 0.02305 0.02164 0.00021 0.03876 -0.04238 0.00496 -0.01525 0.00472 -0.05219 0.03681 -0.01255 -0.01709 0.03886 0.03102 0.09363 -0.05782 -0.06189 -0.00272 0.13250 1.09665 21.46474 7.61070 -2.11075 0.43962 -0.00952 0.00136 -0.00262 0.00832 0.00922 0.14941 0.56330 0.20451 1.24053 -0.64126 0.01147 0.00222 -0.01189 -0.00102 0.01207 0.30507 2.06939 0.38071 -0.50276 -0.64670 -0.00839 0.02160 0.00865 -0.00152 -0.02267 -0.02650 -3.02588 -0.76159 -0.29860 -0.73995 0.00161 0.00071 0.00017 0.00419 -0.01637 0.00237 0.00185 0.00021 -0.00209 0.01187 0.00674 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0.00258 0.00518 -0.00561 0.03591 -0.00911 -0.00023 -0.02124 0.08998 0.01183 0.02289 0.02872 -0.00021 -0.03761 0.01089 0.00342 -0.00017 -0.01160 0.05740 0.06864 -0.43441 -0.34457 0.25050 0.07741 0.00541 0.01110 -0.00416 -0.00227 0.01183 0.21300 -1.03915 -1.23240 0.36824 -2.77805 0.00402 -0.00001 0.00024 0.00077 -0.00169 0.00190 0.00021 0.00146 0.00137 -0.00056 0.00220 -0.00045 0.00004 -0.00058 0.00320 -0.00032 0.00659 0.00825 -0.00209 0.00861 -0.00200 0.00010 -0.00019 -0.00073 -0.00026 -0.00275 0.00495 0.00317 0.00120 -0.00105 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 4 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 5 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 6 H 1S 2S 3S 4S 5PX 5PY 5PZ 7 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 10 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 11 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 12 F 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 13 F 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 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|5 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|6 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|10 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|11 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|12 F 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|13 F 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10422 0.88507 0.22159 0.21770 0.20884 0.72913 0.52500 0.52197 0.51096 0.47983 0.33238 0.30684 0.23834 0.48039 0.02666 0.04233 0.08354 0.00931 0.01238 0.00817 0.01094 0.00397 0.26946 0.48034 0.03781 0.00394 0.00896 0.00504 0.00897 0.27026 0.48565 0.04907 -0.00483 0.01116 0.00554 0.00636 1.10443 0.88464 0.22052 0.21715 0.19970 0.76059 0.50421 0.50625 0.47277 0.45933 0.20836 0.22734 0.14991 0.05324 0.00418 0.04038 0.02950 0.02213 0.01656 0.01194 0.01123 0.01632 1.10443 0.88463 0.22495 0.20654 0.20634 0.76036 0.51795 0.48190 0.48403 0.47490 0.20907 0.19001 0.15071 -0.06743 0.00932 0.01911 -0.01863 0.02083 0.01246 0.01713 0.01198 0.01657 0.26829 0.48514 0.01483 -0.04809 0.01288 0.00726 0.00545 0.26861 0.48685 0.01702 -0.04212 0.01119 0.01002 0.00422 1.10433 0.88486 0.21230 0.21066 0.21748 0.74965 0.50373 0.50021 0.50848 0.41843 0.26654 0.29762 0.31268 -0.42892 -0.13947 0.00784 0.24550 0.01513 0.01816 0.01341 0.01440 0.01052 1.09528 0.89599 0.25288 0.27199 0.27703 0.85783 0.59154 0.62361 0.62773 0.61241 0.30772 0.38224 0.36233 -0.17464 0.01725 0.03575 0.02109 0.00878 0.00746 0.00965 0.00988 0.00946 1.09548 0.89584 0.24610 0.25017 0.28440 0.88066 0.57890 0.58070 0.64234 0.67324 0.31549 0.32798 0.37917 -0.04642 0.03914 -0.03503 0.02644 0.00937 0.00722 0.00767 0.01087 0.00984 1.13253 0.85501 0.18260 0.13623 0.12896 0.62148 0.39984 0.28793 0.29808 -0.00589 0.10984 0.08008 0.09942 0.04342 0.01394 0.00613 -0.00547 0.05041 0.05162 0.06281 0.06562 0.04743 1.07784 0.91686 0.41013 0.38453 0.38622 1.07238 0.81273 0.77710 0.77829 0.88787 0.62366 0.55309 0.56260 -0.12061 0.02867 0.04270 0.03373 0.00051 0.00044 0.00123 0.00052 0.00045 1.07783 0.91686 0.40727 0.36858 0.40558 1.07074 0.80640 0.75486 0.80423 0.89100 0.63013 0.50622 0.62754 -0.07328 0.02657 0.04185 0.05066 0.00038 0.00015 0.00081 0.00093 0.00068 0.26037 0.37772 -0.09040 -0.00677 0.00730 0.01773 0.01593 0.26748 0.56047 0.21192 -0.02171 0.00961 0.00091 0.00171 0.26949 0.48015 0.03914 0.00396 0.00526 0.01296 0.00476 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C H H C C H H C N N B F F H H H -0.959555 0.185481 0.176798 -0.120720 0.082836 0.254243 0.244207 0.056459 -0.103244 -0.179567 0.337980 -0.230929 -0.316002 0.418134 -0.030392 0.184271 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 5 8 9 10 11 12 13 C C C C N N B F F -0.413004 0.133522 0.327043 0.056459 0.314890 -0.179567 0.307588 -0.230929 -0.316002 0.00000 79.902 -8.052 75.420 -12.916 -12.758 86.495 77.390 -10.518 76.147 -7.664 -9.957 78.119 -19.9444 -14.3882 -4.6990 -0.0012 -0.0011 -0.0008 17.8134 36.5254 89.3422 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7303 36.2600 89.3209 145.6293 255.4321 285.6352 343.5730 402.4347 486.9862 582.8055 628.4668 648.1511 681.0935 704.0421 863.7672 900.9846 947.9502 983.1335 1011.1164 1017.3531 1031.2420 1073.3815 1094.9626 1132.7438 1141.8734 1171.8946 1278.5022 1347.0708 1427.2137 1444.0008 1473.7314 1486.4805 1504.7555 1552.5156 1649.7185 2516.9818 3057.8653 3126.6809 3143.7429 3277.6572 3285.6038 3653.2160 5.8032 1.0335 5.9809 5.2487 4.4420 4.5007 4.5272 5.0952 8.1468 1.7958 3.4945 2.1130 3.8321 3.3641 1.3471 1.3300 4.1446 3.5361 1.6607 2.1832 3.3296 1.4755 1.4947 1.5595 1.6034 1.6011 1.5418 2.8667 1.3426 2.8464 6.1332 1.0402 1.2667 3.0925 5.2455 1.0844 1.0368 1.1022 1.1024 1.0997 1.1008 1.0838 0.0007 0.0008 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