Gaussian 16 GINC-PAULA04 MR11XIBY Title AS64L-G16RevC.02 18-Apr-2025 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 14 14 36 37 366 (5D, 7F) def2TZVPP 36 36 C1[X(C6H4BF3)] C1[X(C6H4BF3)] UB3LYP def2TZVPP FOpt # opt freq=noraman b3lyp/def2tzvpp pop=npa empiricaldispersion=gd3bj scf=(maxconventionalcycles=150,xqc) guess=mix 139.87040960000002 -1 2 AuxInfo=1/0/N:4,5,3,6,2,1,11,12,13,14/E:(8,9,10)/CRV:1.3,2.3,3.2,4.3,5.3,6.3,7.4/rA:14nC3C3C2C3C3C3HHHHB4FFF/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s1;s11;s11;s11;/rC:-1.7756,.3084,.0565;-.5027,-.2723,.0062;.6305,.5283,.0315;.5617,1.913,.1135;-.703,2.4978,.1638;-1.844,1.706,.1385;-.421,-1.3498,-.0507;1.4566,2.5181,.1325;-.7839,3.5791,.2331;-2.8193,2.1772,.195;-3.1381,-.6038,-.0063;-3.7475,-.4734,-1.3067;-4.0712,-.1386,.9957;-2.8094,-1.9796,.2357; /software/all/Gaussian/g16.C02/bin/g16 /software/all/Gaussian/g16.C02/bin/l1.exe "/work/mr11xiby-G16-13350082/Gau-1178442.inp" -scrdir="/work/mr11xiby-G16-13350082/" Mem=44GB CPU=10-15,17-31,42-47,58-63,74-79,81-93 Chk=/home/sc.uni-leipzig.de/mr11xiby/g16/chk/PhBF3_rad_2.chk # opt freq=noraman b3lyp/def2tzvpp pop=npa empiricaldispersion=gd3bj s 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=-5,124=41/1,2,3 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=-5,124=41/1,2,3 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 R12 R13 R14 1 1 1 2 2 3 4 4 5 5 6 11 11 11 2 6 11 3 7 4 5 8 6 9 10 12 13 14 1.4 1.4017 1.6409 1.3878 1.0821 1.3887 1.3943 1.0804 1.3891 1.0865 1.0846 1.442 1.446 1.4351 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 2 2 6 1 1 3 2 3 3 5 4 4 6 1 1 5 1 1 1 12 12 13 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 6 11 11 3 7 7 4 5 8 8 6 9 9 5 10 10 12 13 14 13 14 14 117.3844 121.5383 121.0673 120.1696 118.9152 120.9151 122.3994 117.7293 121.225 121.045 120.3505 119.1618 120.4848 121.9653 118.6905 119.3404 109.5821 109.2929 109.6486 108.8497 109.6086 109.8423 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 6 6 11 11 2 2 11 11 2 2 2 6 6 6 1 7 2 2 3 3 8 8 4 4 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 4 5 5 5 5 2 2 2 2 6 6 6 6 11 11 11 11 11 11 3 3 4 4 5 5 5 5 6 6 6 6 3 7 3 7 5 10 5 10 12 13 14 12 13 14 4 4 5 8 6 9 6 9 1 10 1 10 -0.2969 179.5947 178.5663 -1.5421 0.2726 -179.0131 -178.5962 2.1181 -105.4564 135.3442 14.8901 73.3651 -45.8343 -166.2885 0.3508 -179.5386 -0.3503 179.9652 0.3131 179.7013 179.9982 -0.6136 -0.2883 178.9929 -179.6684 -0.3872 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 420 A 366 A 578 420 478.9147533501 14 1.00e+00 60 F Berny optimization. local minimum Step number 12 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.01320 0.02079 0.02153 0.02172 0.02188 0.02209 0.02225 0.02279 0.09346 0.11018 0.13064 0.14934 0.15927 0.16011 0.19375 0.19812 0.21203 0.22076 0.23383 0.24852 0.25274 0.30553 0.32365 0.35275 0.35410 0.35771 0.35920 0.37837 0.39550 0.42405 0.42872 0.44830 0.45979 0.47310 0.47692 -8.01644918e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 2.66341 2.64515 3.09872 2.59126 2.04603 2.59325 2.64787 2.04739 2.62872 2.05154 2.04714 2.68153 2.67860 2.67699 2.04539 2.11106 2.12647 2.06433 2.07686 2.14196 2.19746 2.02445 2.14325 2.11548 2.09495 2.08637 2.10186 2.13977 2.06163 2.08175 1.91561 1.92033 1.92524 1.89559 1.89800 1.90867 -0.00666 3.12615 3.11045 -0.03992 0.00559 -3.12586 -3.11130 0.04044 -1.67153 2.52670 0.41945 1.44443 -0.64053 -2.74777 0.00379 -3.12867 0.00068 3.13839 -0.00201 3.13653 -3.13979 -0.00125 -0.00118 3.13015 -3.13970 -0.00836 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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 -0.00003 0.00000 0.00001 0.00002 0.00003 0.00028 0.00028 0.00028 0.00027 0.00026 0.00026 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00002 0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00005 -0.00004 0.00001 0.00003 0.00004 0.00006 0.00027 0.00029 0.00028 0.00025 0.00027 0.00025 0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 2.66339 2.64515 3.09874 2.59127 2.04604 2.59325 2.64787 2.04739 2.62871 2.05153 2.04714 2.68152 2.67862 2.67696 2.04539 2.11106 2.12646 2.06434 2.07686 2.14195 2.19745 2.02445 2.14327 2.11546 2.09496 2.08635 2.10187 2.13976 2.06162 2.08176 1.91561 1.92031 1.92524 1.89558 1.89800 1.90868 -0.00669 3.12614 3.11040 -0.03996 0.00560 -3.12583 -3.11125 0.04050 -1.67126 2.52699 0.41973 1.44467 -0.64026 -2.74752 0.00381 -3.12867 0.00068 3.13839 -0.00203 3.13652 -3.13980 -0.00125 -0.00118 3.13014 -3.13970 -0.00838 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000461 0.000136 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.293473e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 3 4 4 5 5 6 11 11 11 2 6 11 3 7 4 5 8 6 9 10 12 13 14 1.4094 1.3998 1.6398 1.3712 1.0827 1.3723 1.4012 1.0834 1.3911 1.0856 1.0833 1.419 1.4175 1.4166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 3 3 5 4 4 6 1 1 5 1 1 1 12 12 13 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 6 11 11 3 7 7 4 5 8 8 6 9 9 5 10 10 12 13 14 13 14 14 117.1924 120.9547 121.8375 118.2775 118.9953 122.7252 125.9051 115.9923 122.7993 121.208 120.0319 119.54 120.4279 122.5996 118.1224 119.2754 109.7562 110.0266 110.308 108.6092 108.7473 109.3587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 11 11 2 2 11 11 2 2 2 6 6 6 1 7 2 2 3 3 8 8 4 4 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 4 5 5 5 2 2 2 2 6 6 6 6 11 11 11 11 11 11 3 3 4 4 5 5 5 5 6 6 6 3 7 3 7 5 10 5 10 12 13 14 12 13 14 4 4 5 8 6 9 6 9 1 10 1 -0.3817 179.1153 178.2157 -2.2873 0.3201 -179.0986 -178.2641 2.3172 -95.7719 144.769 24.0327 82.7596 -36.6995 -157.4358 0.2172 -179.2598 0.039 179.8165 -0.1154 179.7097 -179.8967 -0.0716 -0.0678 179.3444 -179.8914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139.87040960000002 AuxInfo=1/0/N:4,5,3,6,2,1,11,12,13,14/E:(8,9,10)/CRV:1.3,2.3,3.2,4.3,5.3,6.3,7.4/rA:14nC3C3C2C3C3C3HHHHB4FFF/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s1;s11;s11;s11;/rC:-1.7756,.3083,.0565;-.5027,-.2723,.0061;.6305,.5284,.0315;.5617,1.913,.1135;-.703,2.4978,.1638;-1.844,1.706,.1385;-.421,-1.3498,-.0507;1.4566,2.5181,.1325;-.7839,3.5791,.2332;-2.8193,2.1772,.195;-3.1381,-.6038,-.0063;-3.7475,-.4734,-1.3067;-4.0712,-.1386,.9957;-2.8094,-1.9796,.2357; 0.000000 1.400022 0.000000 2.416356 1.387756 0.000000 2.835730 2.433060 1.388745 0.000000 2.440482 2.781815 2.382168 1.394327 0.000000 1.401723 2.393778 2.742563 2.414741 1.389072 0.000000 2.143862 1.082136 2.154060 3.411514 3.863939 3.376214 0.000000 3.916137 3.411873 2.156756 1.080429 2.159926 3.399040 4.303430 0.000000 3.422343 3.868263 3.368706 2.144975 1.086471 2.154342 4.950380 2.481057 0.000000 2.144988 3.376706 3.827098 3.392290 2.140649 1.084615 4.272249 4.289896 2.471734 0.000000 1.640852 2.656252 3.935256 4.476340 3.947043 2.651613 2.818065 5.556728 4.805877 2.806478 0.000000 2.521450 3.506121 4.686326 5.126522 4.501074 3.234442 3.662174 6.172765 5.251347 3.184708 1.441978 0.000000 2.520186 3.705575 4.845703 5.143063 4.357457 3.016239 3.985748 6.193507 5.020834 2.751589 1.446044 2.348983 0.000000 2.517043 2.878969 4.261995 5.150871 4.948701 3.811202 2.486575 6.199879 5.916226 4.157049 1.435100 2.351119 2.357828 0.000000 C6H4BF3(1-,2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139.87040960000002 AuxInfo=1/0/N:4,5,3,6,2,1,11,12,13,14/E:(8,9,10)/CRV:1.3,2.3,3.2,4.3,5.3,6.3,7.4/rA:14nC3C3C2C3C3C3HHHHB4FFF/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s1;s11;s11;s11;/rC:.1014,.0459,-.0163;.7906,1.2645,-.013;2.1782,1.281,.0023;2.9361,.1173,.0075;2.2561,-1.0999,.0043;.8674,-1.128,-.0103;.2238,2.1863,-.0242;4.0159,.1522,.0188;2.8261,-2.0248,.0033;.3553,-2.0839,-.0291;-1.5383,-.0128,.0008;-1.9942,-.4035,1.3118;-1.9914,-.9916,-.9624;-2.0709,1.2783,-.3294; 2.6984820 0.8836668 0.7721883 -24.45398 -24.45080 -24.45074 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1.07446 1.07711 1.10005 1.12637 1.13135 1.15684 1.16478 1.17121 1.19001 1.22702 1.23050 1.25213 1.25658 1.28814 1.30192 1.32604 1.35169 1.35766 1.39330 1.40070 1.40331 1.40661 1.42269 1.43688 1.43861 1.45358 1.47100 1.49355 1.50991 1.52172 1.57099 1.59025 1.60261 1.63569 1.64022 1.65370 1.69618 1.71284 1.72334 1.74877 1.76136 1.77281 1.78443 1.81486 1.85370 1.88062 1.89769 1.93029 1.94287 1.96254 1.98095 2.01360 2.02869 2.04043 2.07092 2.08664 2.08845 2.11110 2.15879 2.17134 2.23229 2.23745 2.25354 2.28753 2.30566 2.32962 2.33763 2.37307 2.40406 2.41841 2.43378 2.46535 2.47271 2.50774 2.52631 2.55187 2.57544 2.57899 2.61327 2.67579 2.70117 2.71961 2.75697 2.77731 2.78358 2.79828 2.80917 2.84541 2.86875 2.87173 2.88906 2.90589 2.91590 2.94281 2.95011 2.96484 3.00055 3.01556 3.03734 3.05340 3.06336 3.07322 3.09221 3.09811 3.10140 3.10436 3.12463 3.13235 3.16671 3.16996 3.19945 3.21169 3.22801 3.24564 3.25068 3.28244 3.29936 3.31111 3.32708 3.33162 3.35125 3.36803 3.37533 3.40828 3.44270 3.45962 3.48195 3.49957 3.51470 3.52432 3.54420 3.56776 3.57247 3.60422 3.61216 3.63710 3.67089 3.67542 3.70355 3.72980 3.74321 3.76366 3.78550 3.78852 3.81150 3.81412 3.83398 3.86112 3.88142 3.88436 3.91197 3.93263 3.94491 3.96848 3.97339 3.99239 4.00315 4.01502 4.03783 4.07793 4.11760 4.15742 4.17691 4.19789 4.21537 4.22663 4.25535 4.30295 4.33287 4.34739 4.34845 4.38311 4.39786 4.40356 4.42394 4.44568 4.45635 4.46893 4.48335 4.49987 4.53874 4.55273 4.62912 4.66179 4.70470 4.75179 4.77566 4.80507 4.82309 4.84848 4.89661 4.91066 4.97163 4.98659 5.01594 5.05184 5.12529 5.28015 5.33197 5.36944 5.37914 5.38331 5.42134 5.45974 5.58730 5.65013 5.71863 5.72795 5.92489 6.01736 6.12222 6.51174 7.04728 7.07563 7.07912 7.08016 7.08235 7.08240 7.08562 7.08994 7.09539 7.18100 7.21001 7.22108 7.24879 7.26115 7.27112 7.41867 7.42872 7.44744 7.45466 7.55967 7.56850 8.51922 8.54474 8.54724 8.67805 8.68273 8.73937 8.96969 8.97897 8.99235 9.01536 9.05665 9.06914 9.07644 9.12543 9.14539 15.73630 22.53687 22.98976 23.14596 23.24563 23.32149 23.87086 57.17870 57.24798 57.30459 2-A. ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7311 -0.6822 0.0029 -0.0076 -0.0038 1.0 0.6822 0.7311 0.008 -0.0668 -0.0385 0.1053 -8.96 -5.169 14.13 -3.197 -1.844 5.042 -2.989 -1.724 4.713 1 C 13 -0.0121 0.0097 0.9999 -0.3663 0.9304 -0.0134 0.9304 0.3664 0.0077 -0.105 -0.0219 0.1269 -14.086 -2.942 17.028 -5.026 -1.05 6.076 -4.699 -0.981 5.68 2 C 13 0.8785 -0.4775 0.0134 -0.0127 0.0047 0.9999 0.4776 0.8786 0.0019 -0.5451 -0.4389 0.9841 -73.151 -58.903 132.054 -26.102 -21.018 47.12 -24.401 -19.648 44.048 3 C 13 -0.0147 -0.0089 0.9999 0.9367 0.3498 0.0169 -0.3499 0.9368 0.0032 -0.0983 -0.0207 0.119 -13.191 -2.772 15.964 -4.707 -0.989 5.696 -4.4 -0.925 5.325 4 C 13 0.8711 -0.4912 0.0036 -0.0158 -0.0206 0.9997 0.4909 0.8708 0.0256 -0.043 -0.02 0.063 -5.776 -2.683 8.459 -2.061 -0.957 3.018 -1.927 -0.895 2.822 5 C 13 -0.0102 -0.0082 0.9999 0.9008 -0.4341 0.0057 0.4341 0.9008 0.0119 -0.041 0.0143 0.0267 -5.497 1.917 3.58 -1.961 0.684 1.277 -1.834 0.639 1.194 6 C 13 -0.0144 0.0117 0.9998 0.3431 0.9393 -0.0061 0.9392 -0.3429 0.0176 -0.013 -0.011 0.024 -6.937 -5.845 12.782 -2.475 -2.086 4.561 -2.314 -1.95 4.264 7 H 1 0.0109 0.0264 0.9996 0.5965 0.8022 -0.0277 0.8026 -0.5965 0.007 -0.0124 -0.0108 0.0232 -6.609 -5.757 12.367 -2.358 -2.054 4.413 -2.205 -1.92 4.125 8 H 1 -0.034 -0.0106 0.9994 0.9329 0.3583 0.0355 -0.3585 0.9335 -0.0023 -0.0059 -0.0038 0.0097 -3.166 -2.002 5.168 -1.13 -0.714 1.844 -1.056 -0.668 1.724 9 H 1 -0.0226 -0.0095 0.9997 0.9584 -0.2848 0.019 0.2845 0.9585 0.0155 -0.0033 3.0E-4 0.003 -1.766 0.186 1.58 -0.63 0.066 0.564 -0.589 0.062 0.527 10 H 1 0.016 0.0184 0.9997 0.0108 0.9998 -0.0185 0.9998 -0.0111 -0.0158 -0.0081 -0.0073 0.0154 -1.392 -1.25 2.642 -0.497 -0.446 0.943 -0.464 -0.417 0.881 11 B 11 0.3385 0.3112 0.888 -0.0775 0.9497 -0.3033 0.9378 -0.0338 -0.3456 -0.0099 -0.0098 0.0197 -4.973 -4.909 9.882 -1.774 -1.751 3.526 -1.659 -1.637 3.296 12 F 19 -0.4049 0.6341 0.6588 0.1034 -0.6841 0.722 0.9085 0.3605 0.2114 -0.0155 -0.015 0.0305 -7.776 -7.52 15.295 -2.775 -2.683 5.458 -2.594 -2.508 5.102 13 F 19 5.0684 -0.6914 -0.0722 5.1158 -80.2601 -62.7507 -65.3193 -3.1665 0.0870 -0.0166 -10.8167 6.6927 4.1241 -3.1665 0.0870 -0.0166 -19.2680 -8.3602 -3.5052 -11.4481 -8.8909 0.3029 -11.0776 0.5289 3.4273 -0.1214 -1379.0099 -399.6321 -158.8971 -24.0168 0.2087 -20.1854 -0.5252 7.0293 0.1574 -320.6174 -278.4149 -98.6870 0.3955 -7.0358 -4.0287 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A) 0 2-A -555.8602305 0.756471 0. 0.750027 2.099E-9 3.472E-6 -5.7421997,2.6626388,3.0795609,-5.4874165,-0.2663125,0.0880199 C01 [X(C6H4B1F3)] 1.4489943 1.3926442 0.1094832 0.000008006 -0.000005408 0.000000723 -0.000008555 0.000004311 0.000001125 0.000005683 0.000001703 -0.000001515 0.000000846 -0.000003590 -0.000000405 -0.000005474 -0.000000933 0.000000292 0.000002235 0.000003847 -0.000000926 -0.000000923 -0.000001377 -0.000000057 -0.000000426 0.000001855 -0.000000458 0.000002091 -0.000000532 -0.000000251 -0.000000461 0.000000335 0.000001611 -0.000000386 -0.000010621 -0.000001089 -0.000000404 0.000000700 0.000003493 -0.000000663 0.000001772 -0.000000043 -0.000001568 0.000007939 -0.000002500 139.87040960000002 AuxInfo=1/0/N:4,5,3,6,2,1,11,12,13,14/E:(8,9,10)/CRV:1.3,2.3,3.2,4.3,5.3,6.3,7.4/rA:14nC3C3C2C3C3C3HHHHB4FFF/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s1;s11;s11;s11;/rC:-1.7812,.3132,.0582;-.5038,-.2741,-.0412;.5929,.5488,-.0203;.571,1.9161,.0943;-.6969,2.5034,.1989;-1.8369,1.7065,.1804;-.4262,-1.3509,-.1223;1.4715,2.5184,.1082;-.781,3.5813,.297;-2.8105,2.1725,.2728;-3.1386,-.6046,-.0036;-3.6478,-.6194,-1.328;-4.1287,-.0655,.8557;-2.8507,-1.9352,.3884; Gaussian 16 GINC-PAULA04 MR11XIBY Title AS64L-G16RevC.02 36 C1[X(C6H4BF3)] UB3LYP def2TZVPP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/def2TZVPP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139.87040960000002 AuxInfo=1/0/N:4,5,3,6,2,1,11,12,13,14/E:(8,9,10)/CRV:1.3,2.3,3.2,4.3,5.3,6.3,7.4/rA:14nC3C3C2C3C3C3HHHHB4FFF/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s1;s11;s11;s11;/rC:-1.7812,.3132,.0582;-.5038,-.2741,-.0412;.5929,.5488,-.0203;.571,1.9161,.0943;-.6969,2.5034,.1989;-1.8369,1.7065,.1804;-.4262,-1.3509,-.1223;1.4715,2.5184,.1082;-.781,3.5813,.297;-2.8105,2.1725,.2728;-3.1386,-.6046,-.0036;-3.6478,-.6194,-1.328;-4.1287,-.0655,.8557;-2.8507,-1.9352,.3884; Title Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 3 4 4 5 5 6 11 11 11 2 6 11 3 7 4 5 8 6 9 10 12 13 14 1.4094 1.3998 1.6398 1.3712 1.0827 1.3723 1.4012 1.0834 1.3911 1.0856 1.0833 1.419 1.4175 1.4166 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 3 3 5 4 4 6 1 1 5 1 1 1 12 12 13 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 6 11 11 3 7 7 4 5 8 8 6 9 9 5 10 10 12 13 14 13 14 14 117.1924 120.9547 121.8375 118.2775 118.9953 122.7252 125.9051 115.9923 122.7993 121.208 120.0319 119.54 120.4279 122.5996 118.1224 119.2754 109.7562 110.0266 110.308 108.6092 108.7473 109.3587 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 11 11 2 2 11 11 2 2 2 6 6 6 1 7 2 2 3 3 8 8 4 4 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 4 5 5 5 5 2 2 2 2 6 6 6 6 11 11 11 11 11 11 3 3 4 4 5 5 5 5 6 6 6 6 3 7 3 7 5 10 5 10 12 13 14 12 13 14 4 4 5 8 6 9 6 9 1 10 1 10 -0.3817 179.1153 178.2157 -2.2873 0.3201 -179.0986 -178.2641 2.3172 -95.7719 144.769 24.0327 82.7596 -36.6995 -157.4358 0.2172 -179.2598 0.039 179.8165 -0.1154 179.7097 -179.8967 -0.0716 -0.0678 179.3444 -179.8914 -0.4791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.01268 0.01641 0.01891 0.02052 0.02449 0.02454 0.02844 0.03226 0.09643 0.09822 0.10428 0.10872 0.11402 0.12143 0.13160 0.15304 0.16431 0.17686 0.18168 0.19246 0.19893 0.25492 0.26101 0.26991 0.31225 0.34564 0.34867 0.35224 0.35456 0.37814 0.39542 0.40583 0.44220 0.46357 0.50549 Angle between quadratic step and forces= 81.50 degrees. 1 2 0.00013262 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 2.66341 2.64515 3.09872 2.59126 2.04603 2.59325 2.64787 2.04739 2.62872 2.05154 2.04714 2.68153 2.67860 2.67699 2.04539 2.11106 2.12647 2.06433 2.07686 2.14196 2.19746 2.02445 2.14325 2.11548 2.09495 2.08637 2.10186 2.13977 2.06163 2.08175 1.91561 1.92033 1.92524 1.89559 1.89800 1.90867 -0.00666 3.12615 3.11045 -0.03992 0.00559 -3.12586 -3.11130 0.04044 -1.67153 2.52670 0.41945 1.44443 -0.64053 -2.74777 0.00379 -3.12867 0.00068 3.13839 -0.00201 3.13653 -3.13979 -0.00125 -0.00118 3.13015 -3.13970 -0.00836 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00005 -0.00005 0.00001 0.00003 0.00005 0.00006 0.00027 0.00029 0.00028 0.00023 0.00026 0.00024 0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00002 -0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00005 -0.00005 0.00001 0.00003 0.00005 0.00006 0.00027 0.00029 0.00028 0.00023 0.00026 0.00024 0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00002 -0.00000 -0.00002 2.66339 2.64516 3.09874 2.59128 2.04604 2.59325 2.64787 2.04739 2.62871 2.05153 2.04714 2.68152 2.67861 2.67696 2.04540 2.11106 2.12646 2.06434 2.07686 2.14195 2.19744 2.02445 2.14327 2.11545 2.09496 2.08634 2.10188 2.13976 2.06162 2.08176 1.91560 1.92031 1.92524 1.89558 1.89800 1.90868 -0.00668 3.12614 3.11040 -0.03997 0.00560 -3.12583 -3.11125 0.04051 -1.67126 2.52699 0.41973 1.44466 -0.64027 -2.74753 0.00381 -3.12867 0.00068 3.13839 -0.00202 3.13652 -3.13980 -0.00125 -0.00118 3.13013 -3.13970 -0.00838 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000442 0.000133 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.172472e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 3 4 4 5 5 6 11 11 11 2 6 11 3 7 4 5 8 6 9 10 12 13 14 1.4094 1.3998 1.6398 1.3712 1.0827 1.3723 1.4012 1.0834 1.3911 1.0856 1.0833 1.419 1.4175 1.4166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 3 3 5 4 4 6 1 1 5 1 1 1 12 12 13 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 6 11 11 3 7 7 4 5 8 8 6 9 9 5 10 10 12 13 14 13 14 14 117.1924 120.9547 121.8375 118.2775 118.9953 122.7252 125.9051 115.9923 122.7993 121.208 120.0319 119.54 120.4279 122.5996 118.1224 119.2754 109.7562 110.0266 110.308 108.6092 108.7473 109.3587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 11 11 2 2 11 11 2 2 2 6 6 6 1 7 2 2 3 3 8 8 4 4 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 4 5 5 5 2 2 2 2 6 6 6 6 11 11 11 11 11 11 3 3 4 4 5 5 5 5 6 6 6 3 7 3 7 5 10 5 10 12 13 14 12 13 14 4 4 5 8 6 9 6 9 1 10 1 -0.3817 179.1153 178.2157 -2.2873 0.3201 -179.0986 -178.2641 2.3172 -95.7719 144.769 24.0327 82.7596 -36.6995 -157.4358 0.2172 -179.2598 0.039 179.8165 -0.1154 179.7097 -179.8967 -0.0716 -0.0678 179.3444 -179.8914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 420 A 366 A 366 578 420 37 36 481.3764227180 14 14 14 1.00e+00 60 F 0.000000 1.409414 0.000000 2.387024 1.371236 0.000000 2.846667 2.443469 1.372291 0.000000 2.447946 2.794482 2.351997 1.401191 0.000000 1.399751 2.397674 2.698957 2.418552 1.391058 0.000000 2.153632 1.082714 2.158193 3.422704 3.877146 3.380799 0.000000 3.930071 3.423749 2.160506 1.083433 2.170335 3.407347 4.315771 0.000000 3.426034 3.880072 3.344292 2.154503 1.085626 2.154828 4.962722 2.497878 0.000000 2.135961 3.377101 3.782210 3.395902 2.140652 1.083301 4.272654 4.299116 2.470648 0.000000 1.639773 2.655710 3.905728 4.486108 3.957651 2.658896 2.815762 5.569483 4.813589 2.810056 0.000000 2.505087 3.414602 4.588887 5.123478 4.559729 3.311248 3.516789 6.173804 5.338983 3.325396 1.419004 0.000000 2.507984 3.739968 4.841245 5.156888 4.336796 2.974595 4.039480 6.212660 4.981756 2.661911 1.417456 2.303576 0.000000 2.511580 2.907172 4.265599 5.160137 4.937168 3.785868 2.545701 6.212416 5.892635 4.109444 1.416604 2.304876 2.312393 0.000000 C6H4BF3(1-,2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139.87040960000002 AuxInfo=1/0/N:4,5,3,6,2,1,11,12,13,14/E:(8,9,10)/CRV:1.3,2.3,3.2,4.3,5.3,6.3,7.4/rA:14nC3C3C2C3C3C3HHHHB4FFF/rB:s1;s2;s3;s4;s1s5;s2;s4;s5;s6;s1;s11;s11;s11;/rC:.1014,.0383,-.0228;.7824,1.2722,-.017;2.1534,1.2575,.0022;2.9461,.1373,.0125;2.2729,-1.0915,.0014;.8823,-1.1234,-.0166;.2071,2.1893,-.0362;4.0285,.1844,.0249;2.844,-2.0148,.0039;.3746,-2.0801,-.0359;-1.5372,-.0209,-.0018;-1.994,-.1883,1.3312;-1.9934,-1.1162,-.7772;-2.0792,1.1804,-.5214; 2.7700528 0.8845806 0.7737996 1 -555.860230499 0.7565 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111 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 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 5.35D-14 2.22D-09 XBig12= 2.49D+02 6.45D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.35D-14 2.22D-09 XBig12= 6.81D+01 1.57D+00. 42 vectors produced by pass 2 Test12= 5.35D-14 2.22D-09 XBig12= 1.10D+00 1.32D-01. 42 vectors produced by pass 3 Test12= 5.35D-14 2.22D-09 XBig12= 2.62D-02 2.40D-02. 42 vectors produced by pass 4 Test12= 5.35D-14 2.22D-09 XBig12= 2.77D-04 2.78D-03. 42 vectors produced by pass 5 Test12= 5.35D-14 2.22D-09 XBig12= 2.45D-06 1.81D-04. 40 vectors produced by pass 6 Test12= 5.35D-14 2.22D-09 XBig12= 1.63D-08 9.55D-06. 15 vectors produced by pass 7 Test12= 5.35D-14 2.22D-09 XBig12= 7.16D-11 7.72D-07. 3 vectors produced by pass 8 Test12= 5.35D-14 2.22D-09 XBig12= 3.54D-13 5.25D-08. 2 vectors produced by pass 9 Test12= 5.35D-14 2.22D-09 XBig12= 9.08D-15 8.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 312 with 45 vectors. Isotropic polarizability for W= 0.000000 85.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.903 -0.229 91.899 0.237 0.035 55.232 164.423 0.868 153.469 0.720 0.073 83.839 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C C C H H H H B F F F 13 13 13 13 13 13 1 1 1 1 11 19 19 19 0.01719 0.00534 0.28071 0.01393 0.03651 -0.00492 0.01022 0.01067 0.00322 0.00176 0.00721 0.00151 0.00250 0.00048 19.32979 6.00452 315.56821 15.66424 41.04320 -5.53385 45.70441 47.70798 14.37284 7.84795 10.34396 6.36732 10.50463 2.00938 6.89735 2.14256 112.60258 5.58939 14.64523 -1.97461 16.30847 17.02339 5.12859 2.80034 3.69098 2.27202 3.74831 0.71700 6.44772 2.00289 105.26222 5.22503 13.69054 -1.84589 15.24535 15.91367 4.79426 2.61780 3.45037 2.12391 3.50397 0.67026 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0.013309 0.106893 -0.196361 -0.003582 -0.017472 0.016615 0.019840 0.011088 -0.002028 0.000558 0.015421 0.016110 0.022436 0.008399 0.025203 -0.001951 0.635323 0.101861 0.037413 0.024337 -0.006850 0.001296 0.007958 0.002748 -0.007298 -0.009752 -0.009273 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0.097783 0.052571 -555.771866 -555.763392 -555.762448 -555.807660 60.767 31.255 95.157 0.000 0.000 1.377 0.889 2.981 40.806 0.889 2.981 29.518 58.990 25.293 23.456 1 0.593 1.986 7.265 2 0.606 1.941 3.257 3 0.618 1.902 2.668 4 0.678 1.716 1.553 5 0.685 1.697 1.489 6 0.710 1.625 1.283 7 0.774 1.449 0.927 8 0.790 1.408 0.863 9 0.839 1.289 0.703 10 0.897 1.157 0.561 11 0.954 1.041 0.457 0.659369e-24 -24.180871 -55.678514 0.291114e+17 16.464064 37.909907 0.769835e-38 -38.113602 -87.759812 1 0.142311e+02 1.153239 2.655431 2 0.185055e+01 0.267300 0.615481 3 0.134847e+01 0.129842 0.298972 4 0.695808e+00 -0.157510 -0.362681 5 0.666198e+00 -0.176396 -0.406168 6 0.575796e+00 -0.239731 -0.552002 7 0.431581e+00 -0.364938 -0.840301 8 0.406904e+00 -0.390508 -0.899178 9 0.345784e+00 -0.461196 -1.061942 10 0.291676e+00 -0.535099 -1.232110 11 0.251735e+00 -0.599056 -1.379377 0.339886e+03 2.531333 5.828609 1 0.147399e+02 1.168495 2.690558 2 0.241690e+01 0.383259 0.882487 3 0.193819e+01 0.287395 0.661752 4 0.135682e+01 0.132524 0.305147 5 0.133296e+01 0.124817 0.287401 6 0.126259e+01 0.101262 0.233164 7 0.116050e+01 0.064646 0.148852 8 0.114465e+01 0.058672 0.135097 9 0.110792e+01 0.044508 0.102484 10 0.107886e+01 0.032964 0.075902 11 0.105980e+01 0.025222 0.058076 0.200000e+01 0.301030 0.693147 0.679453e+08 7.832160 18.034214 0.630291e+06 5.799541 13.353937 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0684 -0.6914 -0.0722 5.1158 -80.2601 -62.7507 -65.3193 -3.1665 0.0870 -0.0166 -10.8167 6.6927 4.1240 -3.1665 0.0870 -0.0166 -19.2679 -8.3602 -3.5052 -11.4481 -8.8909 0.3029 -11.0776 0.5289 3.4273 -0.1214 -1379.0097 -399.6321 -158.8971 -24.0168 0.2087 -20.1853 -0.5252 7.0293 0.1574 -320.6174 -278.4149 -98.6870 0.3955 -7.0358 -4.0287 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -555.8602305 0.756471 0. 0.750027 1.484E-9 3.473E-6 0.0883648 0.0968388 -555.7633917 -555.7624475 -555.8076597 -5.7421946,2.6626404,3.0795542,-5.4874091,-0.266313,0.0880193 C01 [X(C6H4B1F3)] 1.4489971 1.3926454 0.1094824 -0.2763934 -0.1041225 0.003749 -0.2233473 -0.2026995 0.013445 0.0215951 0.0299133 -0.1679936 -0.2157965 -0.0929381 -0.005771 0.0938242 0.1010331 0.0119875 0.0066227 0.0121668 -0.0843288 -0.1799605 0.1222147 0.0121436 0.1126988 0.0099837 0.0092108 0.0126738 0.0070603 -0.1594942 -0.0359635 0.0784216 0.0005204 0.0796715 -0.0988788 0.0019596 0.001341 0.0036608 -0.153133 0.1553795 -0.0359961 -0.0145999 -0.0434161 0.1103033 0.0284157 -0.0170391 0.0248545 -0.1798258 0.0120816 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