Gaussian 16 GINC-POLARIS03 MR11XIBY Title AS64L-G16RevC.02 25-Jul-2025 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 11 11 20 21 256 (5D, 7F) def2TZVPP 27 27 C1[X(C6H5)] C1[X(C6H5)] UM062X def2TZVPP FOpt # opt freq=noraman m062x/def2tzvpp pop=npa empiricaldispersion=gd3scf=(maxconventionalcycles=150,xqc) guess=mix 72.0642 0 2 AuxInfo=1/0/N:1,2,6,3,5,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2/rA:11nC3C3C3C2C3C3HHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s6;/rC:-.1494,-.2802,0;1.2457,-.2802,0;1.9433,.9275,0;1.2456,2.1361,-.0012;-.1492,2.136,-.0017;-.8468,.9278,-.0007;-.6992,-1.2325,.0004;1.7952,-1.2327,.0013;3.0429,.9276,.0006;-.6993,3.0883,-.0026;-1.9464,.928,-.0009; /software/all/Gaussian/g16.C02/bin/g16 /software/all/Gaussian/g16.C02/bin/l1.exe "/work/mr11xiby-G16-15171448/Gau-3776005.inp" -scrdir="/work/mr11xiby-G16-15171448/" Mem=204GB CPU=0-31 Chk=/home/sc.uni-leipzig.de/mr11xiby/g16/chk/C6H5_rad_m06.chk # opt freq=noraman m062x/def2tzvpp pop=npa empiricaldispersion=gd3 scf 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,71=1,74=-55,124=31/1,2,3 4/13=-1/1 5/5=2,8=3,13=1,38=5,85=150/2,8 6/7=2,8=2,9=2,10=2,28=1,40=-1/1,7 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=202,11=2,25=1,30=1,71=1,74=-55,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,85=150/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1,40=-1/1,7 99/9=1/99 Title Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 2 2 3 3 4 5 5 6 2 6 7 3 8 4 9 5 6 10 11 1.3952 1.3948 1.0996 1.3947 1.0997 1.3954 1.0997 1.3948 1.3951 1.0998 1.0996 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 2 2 6 1 1 3 2 2 4 3 4 4 6 1 1 5 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 6 7 7 3 8 8 4 9 9 5 6 10 10 5 11 11 119.9985 119.9972 120.0043 120.0086 119.9808 120.0106 119.9942 120.0128 119.993 119.994 120.0047 120.0113 119.984 120.0 120.008 119.992 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 6 6 7 7 2 2 7 7 1 1 8 8 2 9 3 3 4 4 10 10 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 5 5 5 5 2 2 2 2 6 6 6 6 3 3 3 3 4 4 5 5 6 6 6 6 3 8 3 8 5 11 5 11 4 9 4 9 5 5 6 10 1 11 1 11 0.0323 179.9532 -179.9729 -0.052 0.0149 179.9892 -179.9798 -0.0056 -0.0568 179.9619 -179.9777 0.041 0.0341 -179.9846 0.0131 -179.9995 -0.0376 179.9881 179.975 0.0007 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 291 A 256 A 391 291 193.7593367464 11 1.00e+00 60 F Berny optimization. local minimum Step number 4 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02153 0.02154 0.02155 0.02155 0.02155 0.02156 0.02157 0.02158 0.14308 0.16000 0.16000 0.16001 0.16170 0.20835 0.22000 0.22013 0.33642 0.33689 0.33713 0.33723 0.35137 0.42255 0.42569 0.44582 0.46443 0.46458 0.49740 -7.06586718e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2.62547 2.62540 2.04363 2.63591 2.04534 2.58951 2.04438 2.58945 2.63599 2.04438 2.04534 2.10486 2.08914 2.08919 2.09742 2.09645 2.08932 2.03797 2.11321 2.13200 2.19074 2.03796 2.13206 2.11316 2.09742 2.09650 2.08927 -0.00005 -3.14158 3.14155 0.00001 -0.00004 -3.14158 3.14155 0.00001 0.00008 -3.14158 -3.14157 -0.00005 -0.00004 -3.14155 -0.00005 -3.14155 0.00008 -3.14156 3.14159 -0.00005 -0.00003 -0.00002 0.00003 0.00007 -0.00002 -0.00005 -0.00001 -0.00004 0.00005 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00004 -0.00003 -0.00000 -0.00004 0.00004 -0.00001 -0.00003 -0.00001 -0.00003 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 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 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00007 -0.00003 0.00008 0.00014 -0.00006 -0.00012 -0.00002 -0.00008 0.00010 -0.00002 -0.00006 -0.00001 0.00002 -0.00001 -0.00005 -0.00014 0.00019 0.00013 -0.00016 0.00003 -0.00017 0.00014 0.00000 -0.00014 -0.00004 -0.00017 0.00022 0.00007 -0.00001 0.00007 -0.00002 0.00006 -0.00001 0.00006 -0.00001 -0.00013 -0.00001 -0.00004 0.00007 0.00006 -0.00006 0.00007 -0.00006 -0.00013 -0.00006 0.00000 0.00008 -0.00007 -0.00003 0.00008 0.00015 -0.00005 -0.00012 -0.00002 -0.00008 0.00010 -0.00002 -0.00005 -0.00000 0.00002 -0.00001 -0.00005 -0.00014 0.00019 0.00013 -0.00017 0.00004 -0.00016 0.00013 0.00001 -0.00014 -0.00005 -0.00017 0.00022 0.00007 -0.00001 0.00007 -0.00001 0.00006 -0.00001 0.00006 -0.00001 -0.00013 -0.00001 -0.00004 0.00007 0.00006 -0.00006 0.00007 -0.00006 -0.00013 -0.00006 0.00000 0.00008 2.62540 2.62536 2.04371 2.63606 2.04529 2.58939 2.04436 2.58936 2.63610 2.04436 2.04529 2.10486 2.08915 2.08917 2.09737 2.09630 2.08951 2.03810 2.11305 2.13204 2.19058 2.03809 2.13207 2.11302 2.09737 2.09633 2.08949 0.00002 3.14159 -3.14157 -0.00000 0.00002 3.14159 -3.14157 -0.00000 -0.00004 3.14159 3.14158 0.00003 0.00002 3.14157 0.00002 3.14157 -0.00004 3.14157 -3.14159 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000022 0.000350 0.000103 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.985234e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 2 2 3 3 4 5 5 6 2 6 7 3 8 4 9 5 6 10 11 1.3893 1.3893 1.0814 1.3949 1.0823 1.3703 1.0818 1.3703 1.3949 1.0818 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 2 2 6 1 1 3 2 2 4 3 4 4 6 1 1 5 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 6 7 7 3 8 8 4 9 9 5 6 10 10 5 11 11 120.5998 119.6986 119.7015 120.1732 120.1176 119.7092 116.767 121.0783 122.1547 125.5201 116.7668 122.158 121.0753 120.1731 120.1207 119.7062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 2 9 3 3 4 4 10 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 5 5 5 2 2 2 2 6 6 6 6 3 3 3 3 4 4 5 5 6 6 6 3 8 3 8 5 11 5 11 4 9 4 9 5 5 6 10 1 11 1 -0.0028 180.0005 -180.0027 0.0006 -0.0022 180.0005 -180.0023 0.0004 0.0049 180.0006 180.0016 -0.0027 -0.0022 180.0022 -0.0026 180.0023 0.0048 180.0021 -180.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1,2,6,3,5,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2/rA:11nC3C3C3C2C3C3HHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s6;/rC:-.1494,-.2802,0;1.2457,-.2802,0;1.9433,.9276,0;1.2456,2.1361,-.0012;-.1492,2.136,-.0017;-.8468,.9278,-.0007;-.6992,-1.2325,.0004;1.7952,-1.2327,.0013;3.0429,.9276,.0006;-.6993,3.0883,-.0026;-1.9464,.928,-.0009; 0.000000 1.395160 0.000000 2.416205 1.394712 0.000000 2.790065 2.416260 1.395427 0.000000 2.416183 2.789946 2.416356 1.394825 0.000000 1.394829 2.416183 2.790080 2.416236 1.395138 0.000000 1.099610 2.165553 3.412986 3.889675 3.413102 2.165331 0.000000 2.165414 1.099655 2.165330 3.413316 3.889601 3.412938 2.494427 0.000000 3.413229 2.165375 1.099680 2.165806 3.413209 3.889760 4.320860 2.494768 0.000000 3.413055 3.889707 3.413506 2.165528 1.099761 2.165516 4.320781 4.989362 4.321228 0.000000 2.165365 3.413128 3.889684 3.412999 2.165471 1.099604 2.494641 4.320704 4.989364 2.494420 0.000000 C6H5(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1,2,6,3,5,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2/rA:11nC3C3C3C2C3C3HHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s6;/rC:.0001,1.3341,0;-1.2081,.6365,-.0004;-1.2083,-.7582,.0002;.0002,-1.4559,0;1.2081,-.7584,-.0002;1.208,.6368,.0002;-.0001,2.4338,0;-2.1603,1.1866,.0002;-2.1606,-1.3082,.0006;2.1607,-1.308,-.0004;2.1604,1.1865,.0004; 6.1244746 5.6862657 2.9486205 -10.57737 -10.55555 -10.55551 -10.55468 -10.55463 -10.54990 -0.96740 -0.85036 -0.84424 -0.69193 -0.68086 -0.59400 -0.52440 -0.52344 -0.49465 -0.45742 -0.44915 -0.41091 -0.32020 -0.31968 -0.31570 0.01387 0.01560 0.08335 0.10929 0.12025 0.13832 0.14539 0.17758 0.18496 0.21258 0.23778 0.24082 0.25847 0.26132 0.26362 0.27925 0.28417 0.29851 0.31104 0.32554 0.36299 0.36677 0.37419 0.39030 0.41688 0.42400 0.44263 0.44530 0.45637 0.46138 0.46459 0.48403 0.50330 0.50741 0.52746 0.53095 0.54900 0.54982 0.66710 0.68581 0.68609 0.70459 0.71834 0.71890 0.72661 0.77814 0.79531 0.81976 0.83327 0.85538 0.85724 0.90424 0.97909 0.98302 1.00274 1.01534 1.01623 1.02229 1.03481 1.06914 1.10573 1.11180 1.14771 1.15084 1.20910 1.21638 1.22604 1.24132 1.25129 1.25612 1.26926 1.30711 1.31172 1.32555 1.32865 1.35233 1.37801 1.38649 1.44672 1.46356 1.49008 1.49116 1.49149 1.55212 1.55792 1.58940 1.60164 1.62128 1.64811 1.66323 1.70206 1.70913 1.77520 1.79738 1.84472 1.85112 1.90356 1.93615 1.94418 1.96016 2.02458 2.06081 2.06609 2.12754 2.28633 2.29343 2.31682 2.32122 2.37938 2.37962 2.39776 2.50248 2.54907 2.59317 2.59638 2.63848 2.66302 2.70618 2.70926 2.72508 2.73024 2.76290 2.76500 2.79876 2.80350 2.81971 2.90741 2.91796 2.92520 2.93406 2.94961 3.01306 3.02162 3.03098 3.04615 3.05737 3.06471 3.07657 3.10972 3.11226 3.12852 3.14025 3.15057 3.16118 3.17322 3.19329 3.23856 3.26394 3.28835 3.29531 3.32373 3.34284 3.34315 3.37776 3.38708 3.38844 3.42889 3.44895 3.45767 3.48382 3.50208 3.54206 3.56156 3.57543 3.59980 3.65534 3.70454 3.70970 3.71463 3.73209 3.75821 3.76338 3.76907 3.78069 3.79696 3.82229 3.83738 3.83882 3.95642 3.96494 4.01361 4.03258 4.04271 4.07185 4.11372 4.11702 4.12359 4.18649 4.18946 4.19390 4.21945 4.22734 4.22982 4.24223 4.25695 4.25903 4.39131 4.48552 4.51383 4.51858 4.55681 4.56745 4.56767 4.57496 4.63921 4.65797 4.68242 4.69255 4.78205 4.82464 4.83279 4.90275 4.96424 5.07744 5.08598 5.17115 5.19612 5.22717 5.23388 5.24220 5.29330 5.31759 5.47811 5.53519 5.58863 5.79788 5.86045 5.99077 6.39741 22.26518 22.79084 23.09663 23.21055 23.26509 23.85266 -10.56685 -10.55542 -10.55537 -10.55405 -10.55398 -10.55022 -0.95975 -0.84649 -0.82994 -0.68678 -0.66633 -0.58529 -0.51667 -0.51449 -0.49062 -0.44273 -0.44092 -0.40550 -0.31629 -0.30551 -0.05922 0.01503 0.02726 0.07654 0.10771 0.11379 0.13460 0.14111 0.17889 0.18699 0.19142 0.23811 0.23938 0.24354 0.25679 0.26044 0.27157 0.27976 0.27997 0.30524 0.31019 0.36019 0.36224 0.37623 0.39164 0.41698 0.42508 0.43882 0.44020 0.45464 0.45876 0.46230 0.48313 0.48725 0.51159 0.52672 0.52996 0.53844 0.54895 0.66914 0.68036 0.68809 0.70489 0.72349 0.72446 0.72946 0.77796 0.79674 0.82311 0.83931 0.85464 0.85550 0.90757 0.97844 0.98500 0.99950 1.01568 1.01839 1.02090 1.03552 1.07005 1.10197 1.11161 1.14250 1.14635 1.20591 1.21682 1.22499 1.24187 1.25053 1.25779 1.26690 1.30426 1.31133 1.32685 1.33003 1.35889 1.37432 1.38653 1.45353 1.46709 1.48705 1.48981 1.49128 1.55344 1.55508 1.58696 1.59781 1.60318 1.63925 1.66476 1.70475 1.70617 1.78003 1.79631 1.84389 1.84771 1.89545 1.93665 1.94438 1.96277 2.02430 2.05929 2.06129 2.12031 2.29015 2.30015 2.31878 2.32443 2.37837 2.38815 2.39728 2.50532 2.55606 2.59241 2.60505 2.64307 2.66200 2.70989 2.71536 2.72584 2.73292 2.76461 2.76813 2.80336 2.80395 2.82174 2.90759 2.90855 2.92730 2.93283 2.95850 3.01508 3.02679 3.03487 3.04569 3.05897 3.06624 3.07773 3.11796 3.12425 3.12851 3.14280 3.15264 3.16930 3.18835 3.19237 3.25061 3.26470 3.29227 3.30103 3.32555 3.33964 3.35776 3.38071 3.39036 3.39190 3.44244 3.45796 3.45832 3.48266 3.49592 3.56417 3.56605 3.57786 3.59840 3.65272 3.70613 3.71119 3.71574 3.73429 3.75756 3.76330 3.77100 3.78899 3.79638 3.82074 3.83677 3.83740 3.95800 3.96402 4.01284 4.02743 4.04157 4.07548 4.11613 4.11624 4.12135 4.18894 4.19498 4.19783 4.22232 4.22842 4.23309 4.24713 4.25790 4.25882 4.39485 4.48664 4.51082 4.52178 4.55662 4.56699 4.57928 4.58369 4.63769 4.65706 4.68672 4.68919 4.77710 4.83064 4.83210 4.90132 4.96256 5.07823 5.08713 5.17027 5.19012 5.22385 5.23813 5.24038 5.29729 5.31686 5.48717 5.53287 5.58774 5.79732 5.85805 5.99155 6.39588 22.27201 22.79811 23.09665 23.20952 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -231.5409896 0.761625 0. 0.750063 4.263E-9 3.493E-5 2.4811399,1.0254673,-3.5066072,-1.2609366,0.0026893,-0.0034329 C01 [X(C6H5)] -0.1615787 -0.2798335 0.0001356 0.000030302 0.000019238 0.000000460 0.000000985 -0.000072279 -0.000006391 -0.000049231 0.000117480 0.000007474 0.000020047 0.000009046 0.000000321 0.000097993 -0.000004079 -0.000008047 -0.000061948 0.000000402 0.000005657 -0.000014956 -0.000021801 0.000000034 -0.000032224 0.000004820 0.000000713 -0.000006454 -0.000013150 -0.000001516 -0.000004620 -0.000009973 0.000001806 0.000020106 -0.000029702 -0.000000511 72.0642 AuxInfo=1/0/N:1,2,6,3,5,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2/rA:11nC3C3C3C2C3C3HHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s6;/rC:-.1439,-.2707,.0001;1.2455,-.278,.0005;1.9529,.9242,-.0001;1.2114,2.0766,-.0011;-.1572,2.1426,-.0015;-.8447,.9289,-.001;-.6846,-1.2072,.0005;1.7836,-1.2171,.0013;3.0347,.9356,.0002;-.6882,3.0852,-.0023;-1.9271,.9255,-.0013; Gaussian 16 GINC-POLARIS03 MR11XIBY Title AS64L-G16RevC.02 27 C1[X(C6H5)] UM062X def2TZVPP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM062X/def2TZVPP Freq 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1,2,6,3,5,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2/rA:11nC3C3C3C2C3C3HHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s6;/rC:-.1439,-.2707,.0001;1.2455,-.278,.0005;1.9529,.9242,-.0001;1.2114,2.0766,-.0011;-.1572,2.1426,-.0015;-.8447,.9289,-.001;-.6846,-1.2072,.0005;1.7836,-1.2171,.0013;3.0347,.9356,.0002;-.6882,3.0852,-.0023;-1.9271,.9255,-.0013; Title Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 2 2 3 3 4 5 5 6 2 6 7 3 8 4 9 5 6 10 11 1.3893 1.3893 1.0814 1.3949 1.0823 1.3703 1.0818 1.3703 1.3949 1.0818 1.0823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 4 4 6 1 1 5 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 6 7 7 3 8 8 4 9 9 5 6 10 10 5 11 11 120.5998 119.6986 119.7015 120.1732 120.1176 119.7092 116.767 121.0783 122.1547 125.5201 116.7668 122.158 121.0753 120.1731 120.1207 119.7062 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 1 1 8 8 2 9 3 3 4 4 10 10 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 5 5 5 5 2 2 2 2 6 6 6 6 3 3 3 3 4 4 5 5 6 6 6 6 3 8 3 8 5 11 5 11 4 9 4 9 5 5 6 10 1 11 1 11 -0.0028 -179.9995 179.9973 0.0006 -0.0022 -179.9995 179.9977 0.0004 0.0049 -179.9994 -179.9984 -0.0027 -0.0022 -179.9978 -0.0026 -179.9977 0.0048 -179.9979 179.9999 -0.0028 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.01793 0.01818 0.02016 0.02493 0.02696 0.02950 0.03261 0.03452 0.10449 0.10721 0.11140 0.12149 0.12157 0.17965 0.19042 0.19678 0.26381 0.36091 0.36247 0.36383 0.36472 0.36637 0.42173 0.42717 0.47539 0.49095 0.52948 Angle between quadratic step and forces= 33.98 degrees. 1 2 0.00010280 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2.62547 2.62540 2.04363 2.63591 2.04534 2.58951 2.04438 2.58945 2.63599 2.04438 2.04534 2.10486 2.08914 2.08919 2.09742 2.09645 2.08932 2.03797 2.11321 2.13200 2.19074 2.03796 2.13206 2.11316 2.09742 2.09650 2.08927 -0.00005 -3.14158 3.14155 0.00001 -0.00004 -3.14158 3.14155 0.00001 0.00008 -3.14158 -3.14157 -0.00005 -0.00004 -3.14155 -0.00005 -3.14155 0.00008 -3.14156 3.14159 -0.00005 -0.00003 -0.00002 0.00003 0.00007 -0.00002 -0.00005 -0.00001 -0.00004 0.00005 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00004 -0.00003 -0.00000 -0.00004 0.00004 -0.00001 -0.00003 -0.00001 -0.00003 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00001 0.00008 0.00015 -0.00006 -0.00013 -0.00001 -0.00006 0.00007 -0.00001 -0.00006 0.00001 0.00002 -0.00003 -0.00007 -0.00013 0.00020 0.00015 -0.00024 0.00008 -0.00018 0.00016 0.00003 -0.00018 -0.00007 -0.00019 0.00025 0.00005 -0.00001 0.00005 -0.00001 0.00004 -0.00001 0.00004 -0.00001 -0.00008 -0.00001 -0.00003 0.00005 0.00004 -0.00004 0.00005 -0.00004 -0.00008 -0.00004 0.00000 0.00005 -0.00007 0.00001 0.00008 0.00015 -0.00006 -0.00013 -0.00001 -0.00006 0.00007 -0.00001 -0.00006 0.00001 0.00002 -0.00003 -0.00007 -0.00013 0.00020 0.00015 -0.00024 0.00008 -0.00018 0.00016 0.00003 -0.00018 -0.00007 -0.00019 0.00025 0.00005 -0.00001 0.00005 -0.00001 0.00004 -0.00001 0.00004 -0.00001 -0.00008 -0.00001 -0.00003 0.00005 0.00004 -0.00004 0.00005 -0.00004 -0.00008 -0.00004 0.00000 0.00005 2.62540 2.62540 2.04371 2.63606 2.04527 2.58938 2.04437 2.58938 2.63606 2.04437 2.04527 2.10487 2.08916 2.08916 2.09735 2.09631 2.08952 2.03812 2.11298 2.13209 2.19056 2.03812 2.13209 2.11298 2.09735 2.09631 2.08952 0.00000 3.14159 -3.14159 -0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000022 0.000353 0.000103 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.255291e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 2 2 3 3 4 5 5 6 2 6 7 3 8 4 9 5 6 10 11 1.3893 1.3893 1.0814 1.3949 1.0823 1.3703 1.0818 1.3703 1.3949 1.0818 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 2 2 6 1 1 3 2 2 4 3 4 4 6 1 1 5 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 6 7 7 3 8 8 4 9 9 5 6 10 10 5 11 11 120.5998 119.6986 119.7015 120.1732 120.1176 119.7092 116.767 121.0783 122.1547 125.5201 116.7668 122.158 121.0753 120.1731 120.1207 119.7062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 2 9 3 3 4 4 10 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 5 5 5 2 2 2 2 6 6 6 6 3 3 3 3 4 4 5 5 6 6 6 3 8 3 8 5 11 5 11 4 9 4 9 5 5 6 10 1 11 1 -0.0028 180.0005 -180.0027 0.0006 -0.0022 180.0005 179.9977 0.0004 0.0049 180.0006 -179.9984 -0.0027 -0.0022 -179.9978 -0.0026 180.0023 0.0048 -179.9979 -180.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2TZVPP (5D, 7F) 291 A 256 A 256 391 291 21 20 195.3539987898 11 11 11 1.00e+00 60 F 0.000000 1.389340 0.000000 2.413296 1.394865 0.000000 2.710400 2.354792 1.370310 0.000000 2.413298 2.797648 2.436648 1.370275 0.000000 1.389301 2.413613 2.797648 2.354796 1.394908 0.000000 1.081442 2.142094 3.391036 3.791842 3.391065 2.142090 0.000000 2.147284 1.082346 2.147919 3.342954 3.879985 3.393139 2.468225 0.000000 3.399708 2.161934 1.081838 2.150830 3.412520 3.879428 4.292362 2.489764 0.000000 3.399684 3.879428 3.412547 2.150831 1.081838 2.161941 4.292365 4.961773 4.298943 0.000000 2.147281 3.393166 3.879985 3.342934 2.147926 1.082346 2.468285 4.284867 4.961773 2.489710 0.000000 C6H5(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1,2,6,3,5,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2/rA:11nC3C3C3C2C3C3HHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s6;/rC:0,1.317,0;-1.2068,.6286,0;-1.2183,-.7662,0;0,-1.3934,0;1.2183,-.7662,0;1.2068,.6286,0;0,2.3984,0;-2.1424,1.1728,0;-2.1495,-1.317,0;2.1495,-1.317,0;2.1424,1.1727,0; 6.3413728 5.6694134 2.9932981 1 -231.540989566 0.7616 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=1117997589. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 2.68D-14 2.78D-09 XBig12= 1.14D+02 4.66D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 2.68D-14 2.78D-09 XBig12= 1.57D+01 1.22D+00. 33 vectors produced by pass 2 Test12= 2.68D-14 2.78D-09 XBig12= 3.28D-01 1.25D-01. 33 vectors produced by pass 3 Test12= 2.68D-14 2.78D-09 XBig12= 6.35D-03 1.98D-02. 33 vectors produced by pass 4 Test12= 2.68D-14 2.78D-09 XBig12= 1.24D-04 3.65D-03. 33 vectors produced by pass 5 Test12= 2.68D-14 2.78D-09 XBig12= 2.05D-06 3.24D-04. 33 vectors produced by pass 6 Test12= 2.68D-14 2.78D-09 XBig12= 1.23D-08 1.81D-05. 21 vectors produced by pass 7 Test12= 2.68D-14 2.78D-09 XBig12= 8.59D-11 1.37D-06. 5 vectors produced by pass 8 Test12= 2.68D-14 2.78D-09 XBig12= 5.01D-13 1.36D-07. 1 vectors produced by pass 9 Test12= 2.68D-14 2.78D-09 XBig12= 3.10D-15 8.61D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 258 with 36 vectors. Isotropic polarizability for W= 0.000000 63.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.413 -0.000 73.005 0.000 0.000 38.712 102.191 -0.000 97.465 0.000 0.000 50.860 1 2 3 4 5 6 7 8 9 10 11 C C C C C C H H H H H 13 13 13 13 13 13 1 1 1 1 1 -0.00788 0.04632 0.01399 0.44950 0.01399 0.04633 0.00123 0.00275 0.01134 0.01134 0.00275 -8.85887 52.07378 15.72661 505.32738 15.72432 52.08234 5.49012 12.29453 50.68278 50.68969 12.29408 -3.16107 18.58122 5.61165 180.31338 5.61083 18.58427 1.95901 4.38699 18.08488 18.08734 4.38683 -2.95500 17.36994 5.24583 168.55907 5.24507 17.37280 1.83131 4.10101 16.90595 16.90826 4.10086 1 2 3 4 5 6 7 8 9 10 11 0.018370 -0.039891 0.056822 -0.567462 0.056833 -0.039897 0.001128 0.003628 0.023512 0.023510 0.003629 0.032460 0.053437 0.043648 0.965268 0.043649 0.053446 0.001681 0.001948 -0.010507 -0.010506 0.001947 -0.050830 -0.013546 -0.100470 -0.397806 -0.100482 -0.013549 -0.002809 -0.005576 -0.013005 -0.013005 -0.005577 1 2 3 4 5 6 7 8 9 10 11 -0.000001 -0.005889 -0.061222 0.000016 0.061224 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