Gaussian 16 GINC-PAULA06 MR11XIBY Title AS64L-G16RevC.02 18-Apr-2025 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 23 23 60 61 579 (5D, 7F) def2TZVPP 63 63 C1[X(C9H9BF3I)] C1[X(C9H9BF3I)] UM062X def2TZVPP FOpt # opt=(maxstep=5) freq=noraman m062x/def2tzvpp pop=npa empiricaldispersion=gd3 scf=(maxconventionalcycles=150,xqc) guess=mix 302.8069796 -1 2 AuxInfo=1/0/N:5,4,6,3,1,2,20,21,22,23;15,13,10,9/E:(8,9,10);/CRV:1.3,2.3,3.2,4.3,5.3,6.3,7.4;1.3,2.3/rA:23nC3C3C3C3C3C2HHICHHC3HC3HHHHB4FFF/rB:s1;s2;s3;s4;s1s5;s1;s5;;s9;s10;s10;s10;s13;s13;s15;s15;s3;s4;s2;s20;s20;s20;/rC:-1.1831,1.4481,-.1865;-2.4997,1.8341,-.1605;-3.4883,.8435,-.025;-3.1655,-.5317,.0858;-1.7955,-.9064,.056;-.8944,.0877,-.0794;-.389,2.1764,-.2869;-1.5135,-1.9483,.14;2.2138,-.4821,-.2171;4.2303,-.5009,.6155;4.5481,-1.5232,.4409;4.0968,-.3117,1.6747;5.0787,.5072,-.0558;5.3155,.3259,-1.0978;5.5564,1.5759,.5664;5.3269,1.7726,1.6067;6.1998,2.2812,.0596;-4.4311,1.086,-.0036;-3.8926,-1.1727,.1785;-2.9276,3.4228,-.2838;-2.445,3.9598,-1.5528;-4.3817,3.541,-.2268;-2.3348,4.1735,.8193; /software/all/Gaussian/g16.C02/bin/g16 /software/all/Gaussian/g16.C02/bin/l1.exe "/work/mr11xiby-G16-13350228/Gau-44635.inp" -scrdir="/work/mr11xiby-G16-13350228/" Mem=44GB CPU=10-15,17-31,33-47,58-63,74-79,81-84 Chk=/home/sc.uni-leipzig.de/mr11xiby/g16/chk/PhBF3_Allyliodid_I_PRC_m06.chk # opt=(maxstep=5) freq=noraman m062x/def2tzvpp pop=npa empiricaldisper 1/8=5,18=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 1/8=5,18=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 1/8=5,18=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 Add virtual bond connecting atoms I9 and C6 Dist= 5.98D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 5 5 6 9 10 10 10 13 13 15 15 20 20 20 2 6 7 3 20 4 18 5 19 6 8 9 10 11 12 13 14 15 16 17 21 22 23 1.3722 1.3949 1.0821 1.406 1.65 1.417 0.9737 1.4207 0.9737 1.3485 1.0826 3.163 2.1817 1.0847 1.0842 1.4787 1.0839 1.3257 1.0833 1.0808 1.46 1.46 1.46 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 9 9 9 11 11 12 10 10 14 13 13 16 2 2 2 21 21 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 10 10 10 10 10 10 13 13 13 15 15 15 20 20 20 20 20 20 6 7 7 3 20 20 4 18 18 5 19 19 6 8 8 5 9 9 10 11 12 13 12 13 13 14 15 15 16 17 17 21 22 23 22 23 23 118.1274 121.0989 120.7737 118.5752 121.2146 120.2102 122.0799 120.498 117.4221 118.2955 118.4383 123.2662 116.8764 120.2208 122.9028 126.0448 112.0677 121.8851 153.2788 102.5615 104.9197 110.5554 110.9684 113.6598 113.2805 116.6028 122.9026 120.4862 121.3834 121.3639 117.2495 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 6 6 7 7 2 2 7 7 1 1 20 20 1 1 1 3 3 3 2 2 18 18 3 3 19 19 4 4 8 8 1 5 6 6 6 9 9 11 11 12 12 10 10 14 14 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 9 9 9 10 10 10 10 10 10 13 13 13 13 2 2 2 2 6 6 6 6 3 3 3 3 20 20 20 20 20 20 4 4 4 4 5 5 5 5 6 6 6 6 9 9 10 10 10 13 13 13 13 13 13 15 15 15 15 3 20 3 20 5 9 5 9 4 18 4 18 21 22 23 21 22 23 5 19 5 19 6 8 6 8 1 9 1 9 10 10 11 12 13 14 15 14 15 14 15 16 17 16 17 0.1318 -179.9061 -179.8613 0.1008 -0.3342 179.0995 179.659 -0.9074 0.0575 -179.9842 -179.905 0.0533 60.023 -179.977 -59.977 -120.0155 -0.0155 119.9845 -0.0782 179.9317 179.9623 -0.0278 -0.0948 179.8935 179.8947 -0.117 0.3097 -179.0722 -179.6783 0.9399 75.1822 -105.3571 128.0338 12.0071 -110.4555 -67.4736 113.5822 47.2276 -131.7167 175.095 -3.8493 -1.2574 178.0685 179.838 -0.8361 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 662 A 579 A 925 662 938.2651078293 23 1.00e+00 60 F Berny optimization. local minimum Step number 66 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00010 0.00062 0.00311 0.00454 0.00768 0.01132 0.01606 0.01853 0.01965 0.02030 0.02079 0.02132 0.02291 0.02326 0.02881 0.03234 0.03400 0.05773 0.06232 0.07574 0.10635 0.10859 0.12158 0.12988 0.13262 0.13468 0.15019 0.15432 0.15768 0.15973 0.16048 0.16164 0.16868 0.19270 0.20269 0.21226 0.22189 0.22608 0.23471 0.24543 0.26512 0.30235 0.31815 0.34573 0.35383 0.35547 0.35614 0.35734 0.35802 0.35858 0.36492 0.37605 0.40929 0.41851 0.42963 0.43993 0.46078 0.47878 0.51904 0.52503 0.54874 1.33376 -2.82653904e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2.65297 2.58920 2.04676 2.64328 3.10134 2.62383 2.04893 2.64288 2.04972 2.58720 2.04585 5.67670 4.11710 2.05174 2.05116 2.79765 2.05058 2.50711 2.04752 2.04337 2.66063 2.66060 2.65857 2.05520 2.08351 2.14447 2.04826 2.12074 2.11419 2.14107 2.06129 2.08082 2.09497 2.10334 2.08488 2.01731 2.12608 2.13980 2.20956 2.09577 1.97783 3.13732 1.81525 1.85600 1.93215 1.92508 1.96507 1.96169 2.02578 2.16706 2.09020 2.11494 2.12048 2.04770 1.91398 1.91401 1.91822 1.89604 1.91038 1.91104 0.00043 -3.13970 -3.14069 0.00236 -0.00039 3.13426 3.14071 -0.00783 -0.00024 3.14085 3.13989 -0.00220 2.08027 -2.12228 -0.02059 -1.05981 1.02083 3.12252 -0.00003 3.14152 -3.14112 0.00044 0.00010 3.14128 -3.14145 -0.00027 0.00011 -3.13493 -3.14106 0.00708 2.38619 -0.76147 -2.10804 2.14235 0.00670 -1.14049 1.98297 0.88310 -2.27662 3.07001 -0.08971 -0.00119 -3.13055 3.12165 -0.00772 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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 -0.00001 -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 0.00005 0.00005 -0.00005 -0.00005 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -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 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00025 0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00000 -0.00001 0.00000 0.00002 -0.00005 0.00001 -0.00006 0.00002 0.00001 -0.00000 -0.00001 0.00002 0.00002 0.00002 0.00003 0.00004 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00005 -0.00002 0.00004 0.00358 0.00352 -0.00339 -0.00338 -0.00338 -0.00008 -0.00011 -0.00007 -0.00009 -0.00009 -0.00012 0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00003 0.00003 0.00024 0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00005 0.00001 -0.00006 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00003 0.00003 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00005 -0.00002 0.00005 0.00363 0.00357 -0.00344 -0.00343 -0.00343 -0.00009 -0.00011 -0.00008 -0.00010 -0.00009 -0.00012 0.00002 0.00003 -0.00001 0.00001 2.65297 2.58920 2.04677 2.64328 3.10134 2.62383 2.04893 2.64288 2.04972 2.58720 2.04585 5.67669 4.11710 2.05174 2.05116 2.79765 2.05058 2.50710 2.04751 2.04337 2.66064 2.66060 2.65857 2.05521 2.08352 2.14446 2.04825 2.12074 2.11420 2.14108 2.06130 2.08081 2.09497 2.10332 2.08489 2.01730 2.12608 2.13980 2.20956 2.09574 1.97787 3.13756 1.81525 1.85600 1.93217 1.92508 1.96507 1.96169 2.02578 2.16707 2.09020 2.11495 2.12048 2.04769 1.91399 1.91401 1.91821 1.89604 1.91037 1.91105 0.00041 -3.13971 -3.14070 0.00237 -0.00037 3.13421 3.14072 -0.00788 -0.00023 3.14086 3.13989 -0.00221 2.08028 -2.12227 -0.02057 -1.05978 1.02086 3.12256 -0.00003 3.14152 -3.14111 0.00044 0.00010 3.14129 -3.14145 -0.00026 0.00011 -3.13488 -3.14108 0.00712 2.38982 -0.75790 -2.11148 2.13892 0.00327 -1.14058 1.98287 0.88303 -2.27671 3.06992 -0.08982 -0.00117 -3.13052 3.12164 -0.00771 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.000912 0.000262 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.671527e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 5 5 6 9 10 10 10 13 13 15 15 20 20 20 2 6 7 3 20 4 18 5 19 6 8 9 10 11 12 13 14 15 16 17 21 22 23 1.4039 1.3701 1.0831 1.3988 1.6412 1.3885 1.0842 1.3986 1.0847 1.3691 1.0826 3.004 2.1787 1.0857 1.0854 1.4805 1.0851 1.3267 1.0835 1.0813 1.4079 1.4079 1.4069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 9 9 9 11 11 12 10 10 14 13 13 16 2 2 2 21 21 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 10 10 10 10 10 10 13 13 13 15 15 15 20 20 20 20 20 20 6 7 7 3 20 20 4 18 18 5 19 19 6 8 8 5 9 9 10 11 12 13 12 13 13 14 15 15 16 17 17 21 22 23 22 23 23 117.7545 119.3765 122.8689 117.3564 121.5092 121.1344 122.6745 118.103 119.2224 120.033 120.5124 119.4547 115.5831 121.8154 122.6016 126.5985 120.0788 113.3216 179.7551 104.0061 106.3412 110.7042 110.2992 112.5903 112.3966 116.0688 124.1634 119.7597 121.1774 121.4947 117.3244 109.6629 109.6648 109.9059 108.6351 109.4567 109.4946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 6 6 7 7 2 2 7 7 1 1 20 20 1 1 1 3 3 3 2 2 18 18 3 3 19 19 4 4 8 8 1 5 6 6 6 9 9 11 11 12 12 10 10 14 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 9 9 9 10 10 10 10 10 10 13 13 13 2 2 2 2 6 6 6 6 3 3 3 3 20 20 20 20 20 20 4 4 4 4 5 5 5 5 6 6 6 6 9 9 10 10 10 13 13 13 13 13 13 15 15 15 3 20 3 20 5 9 5 9 4 18 4 18 21 22 23 21 22 23 5 19 5 19 6 8 6 8 1 9 1 9 10 10 11 12 13 14 15 14 15 14 15 16 17 16 0.0245 -179.8918 -179.9483 0.1354 -0.0222 179.5796 179.9496 -0.4486 -0.014 179.9575 179.9027 -0.1259 119.1907 -121.5979 -1.1796 -60.7224 58.489 178.9073 -0.0015 179.9961 -179.9727 0.025 0.0057 179.982 -179.992 -0.0156 0.0066 -179.6182 -179.9696 0.4056 136.7189 -43.6292 -120.7819 122.7474 0.3841 -65.3454 113.616 50.5981 -130.4405 175.8988 -5.1398 -0.068 -179.3674 178.8574 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 302.8069796 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-1.962 4.295 -2.181 -1.834 4.015 7 H 1 0.0242 0.021 0.9995 0.9767 -0.2139 -0.0191 0.2133 0.9766 -0.0257 -0.0119 -0.0102 0.0222 -6.373 -5.449 11.823 -2.274 -1.944 4.219 -2.126 -1.818 3.944 8 H 1 0.9568 -0.29 -0.0217 0.0139 -0.0289 0.9995 0.2905 0.9566 0.0237 -0.0209 0.01 0.0109 -2.245 1.076 1.169 -0.801 0.384 0.417 -0.749 0.359 0.39 9 I 127 0.2687 0.628 0.7303 0.2218 0.6975 -0.6814 0.9373 -0.3451 -0.0481 -0.0571 -0.0559 0.113 -7.66 -7.498 15.158 -2.733 -2.675 5.409 -2.555 -2.501 5.056 10 C 13 0.1466 0.271 0.9514 0.971 0.1441 -0.1906 -0.1888 0.9517 -0.242 -0.0077 -8.0E-4 0.0085 -4.104 -0.437 4.542 -1.465 -0.156 1.621 -1.369 -0.146 1.515 11 H 1 0.3428 0.9253 0.1626 0.8162 -0.379 0.4361 -0.4651 0.0168 0.8851 -0.0074 -9.0E-4 0.0083 -3.947 -0.506 4.453 -1.408 -0.181 1.589 -1.317 -0.169 1.485 12 H 1 -0.6703 0.7389 -0.0686 -0.3393 -0.2229 0.9139 0.66 0.6359 0.4001 -0.0143 0.0037 0.0106 -1.919 0.503 1.416 -0.685 0.179 0.505 -0.64 0.168 0.472 13 C 13 0.2378 0.7261 -0.6451 -0.5612 0.6448 0.5189 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-0.369 -0.326 0.695 20 B 11 0.0477 -0.6126 0.789 -0.5414 0.6479 0.5358 0.8394 0.4527 0.3008 -0.0091 -0.0086 0.0177 -4.566 -4.327 8.893 -1.629 -1.544 3.173 -1.523 -1.443 2.966 21 F 19 0.0015 0.6487 0.761 -0.5585 0.6318 -0.5375 0.8295 0.4242 -0.3633 -0.0093 -0.0088 0.0181 -4.67 -4.415 9.085 -1.666 -1.575 3.242 -1.558 -1.473 3.03 22 F 19 -17.7546 -2.4825 0.3328 17.9304 -192.0420 -109.9813 -110.8147 -16.6628 1.1196 0.3371 -54.4293 27.6314 26.7980 -16.6628 1.1196 0.3371 -459.8946 22.4181 5.6648 -39.9466 -66.0994 14.7763 -50.9754 15.4057 2.5854 -0.0493 -10206.4143 -949.0849 -263.2953 -212.8182 -26.2616 -26.2520 0.4172 -14.4611 2.3768 -1553.9103 -1455.5849 -214.4491 17.0317 -3.7650 18.6517 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -970.5554514 0.764777 0. 0.75015 7.265E-9 2.533E-5 -33.7941819,14.071668,19.722514,19.8261259,10.9321562,-2.3225082 C01 [X(C9H9B1F3I1)] 6.6693361 -2.0901585 -0.9566994 -0.000008827 0.000003334 -0.000006008 -0.000001524 -0.000004442 0.000001348 -0.000000281 0.000002070 0.000000993 0.000000399 0.000000690 -0.000005073 0.000005604 -0.000002365 -0.000000192 0.000016159 0.000012582 -0.000062846 0.000004519 -0.000001705 -0.000000029 -0.000000300 -0.000003661 0.000002000 -0.000033971 -0.000029991 0.000162991 0.000014757 0.000017518 -0.000097121 0.000004593 0.000000485 -0.000003624 -0.000002390 -0.000000058 0.000002197 0.000014737 -0.000000177 -0.000007807 -0.000000559 0.000002992 -0.000002827 -0.000010863 0.000007678 0.000016591 -0.000000978 -0.000002149 0.000001749 0.000000416 0.000001986 0.000002406 0.000000142 -0.000005674 -0.000000936 -0.000001206 -0.000002520 0.000001813 0.000006438 0.000008444 -0.000001833 -0.000001352 -0.000001642 -0.000005005 -0.000006010 -0.000004947 0.000001513 0.000000498 0.000001554 -0.000000300 302.8069796 AuxInfo=1/0/N:5,4,6,3,1,2,20,21,22,23;15,13,10,9/E:(8,9,10);/CRV:1.3,2.3,3.2,4.3,5.3,6.3,7.4;1.3,2.3/rA:23nC3C3C3C3C3C2HHICHHC3HC3HHHHB4FFF/rB:s1;s2;s3;s4;s1s5;s1;s5;;s9;s10;s10;s10;s13;s13;s15;s15;s3;s4;s2;s20;s20;s20;/rC:-1.5069,1.8051,.5397;-2.8657,1.7792,.1876;-3.2298,.9959,-.9126;-2.3086,.2621,-1.648;-.9546,.2872,-1.2985;-.6375,1.0644,-.217;-1.1889,2.4003,1.3869;-.212,-.274,-1.8514;2.2955,1.0591,.4322;4.423,1.046,.9017;4.4724,1.4502,1.9082;4.8949,1.7258,.1993;4.9702,-.3267,.8125;4.5893,-1.0399,1.5362;5.8585,-.7173,-.0922;6.2404,-.0291,-.8369;6.2221,-1.7351,-.1242;-4.2762,.9666,-1.1948;-2.6298,-.3339,-2.4954;-3.9862,2.6338,1.0288;-4.6086,3.5661,.1768;-4.968,1.7599,1.5332;-3.3692,3.3127,2.0954; Gaussian 16 GINC-PAULA06 MR11XIBY Title AS64L-G16RevC.02 63 C1[X(C9H9BF3I)] 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 0 0 0 0 0 0 0 0 0 0 0 0 302.8069796 AuxInfo=1/0/N:5,4,6,3,1,2,20,21,22,23;15,13,10,9/E:(8,9,10);/CRV:1.3,2.3,3.2,4.3,5.3,6.3,7.4;1.3,2.3/rA:23nC3C3C3C3C3C2HHICHHC3HC3HHHHB4FFF/rB:s1;s2;s3;s4;s1s5;s1;s5;;s9;s10;s10;s10;s13;s13;s15;s15;s3;s4;s2;s20;s20;s20;/rC:-1.5069,1.8051,.5397;-2.8657,1.7792,.1876;-3.2298,.9959,-.9126;-2.3086,.2621,-1.648;-.9546,.2872,-1.2985;-.6375,1.0644,-.217;-1.1889,2.4003,1.3869;-.212,-.274,-1.8514;2.2955,1.0591,.4322;4.423,1.046,.9017;4.4724,1.4502,1.9082;4.8949,1.7258,.1993;4.9702,-.3267,.8125;4.5893,-1.0399,1.5362;5.8585,-.7173,-.0922;6.2404,-.0291,-.8369;6.2221,-1.7351,-.1242;-4.2762,.9666,-1.1948;-2.6298,-.3339,-2.4954;-3.9862,2.6338,1.0288;-4.6086,3.5661,.1768;-4.968,1.7599,1.5332;-3.3692,3.3127,2.0954; 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 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 5 5 6 9 10 10 10 13 13 15 15 20 20 20 2 6 7 3 20 4 18 5 19 6 8 9 10 11 12 13 14 15 16 17 21 22 23 1.4039 1.3701 1.0831 1.3988 1.6412 1.3885 1.0842 1.3986 1.0847 1.3691 1.0826 3.004 2.1787 1.0857 1.0854 1.4805 1.0851 1.3267 1.0835 1.0813 1.4079 1.4079 1.4069 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 9 9 9 11 11 12 10 10 14 13 13 16 2 2 2 21 21 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 10 10 10 10 10 10 13 13 13 15 15 15 20 20 20 20 20 20 6 7 7 3 20 20 4 18 18 5 19 19 6 8 8 5 9 9 10 11 12 13 12 13 13 14 15 15 16 17 17 21 22 23 22 23 23 117.7545 119.3765 122.8689 117.3564 121.5092 121.1344 122.6745 118.103 119.2224 120.033 120.5124 119.4547 115.5831 121.8154 122.6016 126.5985 120.0788 113.3216 179.7551 104.0061 106.3412 110.7042 110.2992 112.5903 112.3966 116.0688 124.1634 119.7597 121.1774 121.4947 117.3244 109.6629 109.6648 109.9059 108.6351 109.4567 109.4946 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 6 6 7 7 2 2 7 7 1 1 20 20 1 1 1 3 3 3 2 2 18 18 3 3 19 19 4 4 8 8 1 5 6 6 6 9 9 11 11 12 12 10 10 14 14 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 9 9 9 10 10 10 10 10 10 13 13 13 13 2 2 2 2 6 6 6 6 3 3 3 3 20 20 20 20 20 20 4 4 4 4 5 5 5 5 6 6 6 6 9 9 10 10 10 13 13 13 13 13 13 15 15 15 15 3 20 3 20 5 9 5 9 4 18 4 18 21 22 23 21 22 23 5 19 5 19 6 8 6 8 1 9 1 9 10 10 11 12 13 14 15 14 15 14 15 16 17 16 17 0.0245 -179.8918 -179.9483 0.1354 -0.0222 179.5796 179.9496 -0.4486 -0.014 179.9575 179.9027 -0.1259 119.1907 -121.5979 -1.1796 -60.7224 58.489 178.9073 -0.0015 179.9961 -179.9727 0.025 0.0057 179.982 -179.992 -0.0156 0.0066 -179.6182 -179.9696 0.4056 136.7189 -43.6292 -120.7819 122.7474 0.3841 -65.3454 113.616 50.5981 -130.4405 175.8988 -5.1398 -0.068 -179.3674 178.8574 -0.4421 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00000 0.00007 0.00094 0.00118 0.00295 0.00395 0.00958 0.01280 0.01573 0.01783 0.01967 0.02070 0.02219 0.02377 0.02517 0.02643 0.02882 0.03142 0.03965 0.04406 0.05093 0.08281 0.09855 0.10047 0.10287 0.10405 0.10582 0.10726 0.11283 0.11411 0.12117 0.12964 0.13127 0.13861 0.15508 0.15971 0.16141 0.16701 0.17490 0.17751 0.18647 0.19692 0.25930 0.28168 0.29029 0.32406 0.33126 0.35047 0.35500 0.35566 0.35642 0.35872 0.36038 0.36104 0.36202 0.36700 0.40500 0.40935 0.41623 0.45948 0.48315 0.52041 0.64418 Angle between NR and scaled steps= 9.20 degrees. Angle between quadratic step and forces= 87.71 degrees. 1 2 3 0.00145144 0.00015987 0.00000041 0.00009439 0.00000050 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2.65297 2.58920 2.04676 2.64328 3.10134 2.62383 2.04893 2.64288 2.04972 2.58720 2.04585 5.67670 4.11710 2.05174 2.05116 2.79765 2.05058 2.50711 2.04752 2.04337 2.66063 2.66060 2.65857 2.05520 2.08351 2.14447 2.04826 2.12074 2.11419 2.14107 2.06129 2.08082 2.09497 2.10334 2.08488 2.01731 2.12608 2.13980 2.20956 2.09577 1.97783 3.13732 1.81525 1.85600 1.93215 1.92508 1.96507 1.96169 2.02578 2.16706 2.09020 2.11494 2.12048 2.04770 1.91398 1.91401 1.91822 1.89604 1.91038 1.91104 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-0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00010 -0.00007 -0.00000 -0.00001 -0.00000 -0.00001 -0.00003 -0.00001 -0.00000 -0.00000 0.00003 -0.00001 0.00002 0.00004 -0.00006 -0.00002 -0.00000 0.00002 0.00001 0.00003 -0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00002 -0.00000 0.00006 -0.00007 0.00043 0.00004 -0.00001 0.00007 -0.00004 -0.00005 -0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00007 -0.00006 -0.00011 -0.00023 -0.00016 -0.00028 0.00010 -0.00163 0.00014 -0.00159 0.00006 0.00014 0.00018 0.00026 0.00333 0.00331 0.00325 0.00320 0.00318 0.00312 0.00001 0.00001 -0.00006 -0.00006 -0.00004 -0.00003 -0.00003 -0.00002 -0.00002 0.00161 -0.00003 0.00160 0.02319 0.02168 -0.02190 -0.02187 -0.02191 0.00035 0.00036 0.00041 0.00043 0.00031 0.00033 -0.00005 -0.00004 -0.00004 -0.00003 2.65296 2.58921 2.04677 2.64328 3.10135 2.62383 2.04893 2.64289 2.04972 2.58720 2.04585 5.67680 4.11703 2.05174 2.05115 2.79765 2.05057 2.50707 2.04751 2.04337 2.66063 2.66064 2.65856 2.05522 2.08355 2.14441 2.04824 2.12073 2.11422 2.14108 2.06131 2.08079 2.09498 2.10332 2.08489 2.01729 2.12608 2.13982 2.20956 2.09583 1.97777 3.13775 1.81529 1.85600 1.93222 1.92504 1.96502 1.96169 2.02577 2.16708 2.09019 2.11496 2.12048 2.04768 1.91396 1.91402 1.91822 1.89603 1.91045 1.91099 0.00031 -3.13994 -3.14085 0.00209 -0.00029 3.13263 3.14085 -0.00941 -0.00018 3.14099 3.14008 -0.00194 2.08360 -2.11898 -0.01734 -1.05660 1.02401 3.12564 -0.00001 3.14153 -3.14118 0.00037 0.00006 3.14125 -3.14149 -0.00029 0.00009 -3.13332 -3.14109 0.00868 2.40939 -0.73979 -2.12994 2.12047 -0.01520 -1.14014 1.98334 0.88352 -2.27619 3.07033 -0.08938 -0.00124 -3.13059 3.12161 -0.00774 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.005848 0.001612 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.328106e-08 def2TZVPP (5D, 7F) 662 A 579 A 579 925 662 61 60 942.2856195027 23 23 23 1.00e+00 60 F 0.000000 1.403891 0.000000 2.394199 1.398762 0.000000 2.794564 2.445684 1.388469 0.000000 2.447138 2.843783 2.414038 1.398554 0.000000 1.370148 2.374814 2.684878 2.341793 1.369086 0.000000 1.083101 2.153097 3.380122 3.877644 3.425176 2.158985 0.000000 3.423044 3.926254 3.406020 2.173577 1.082619 2.154915 4.311954 0.000000 3.876454 5.216967 5.686937 5.114686 3.762268 3.003979 3.853758 3.644125 0.000000 5.989248 7.360185 7.865020 7.240797 5.859637 5.182646 5.793301 5.550236 2.178678 0.000000 6.144222 7.544326 8.215042 7.748536 6.410028 5.547631 5.764099 6.249106 2.659034 1.085735 0.000000 6.411374 7.760800 8.232821 7.579272 6.207278 5.587300 6.235182 5.855383 2.693603 1.085428 1.781758 0.000000 6.824422 8.138012 8.483234 7.705952 6.319586 5.868664 6.760253 5.827081 3.036287 1.480454 2.146038 2.143461 0.000000 6.800791 8.083486 8.442663 7.708073 6.366437 5.900884 6.726381 5.925775 3.299357 2.186585 2.520362 3.087010 1.085120 0.000000 7.811002 9.078702 9.284663 8.371442 6.991633 6.737037 7.846835 6.335815 4.015631 2.481494 3.258928 2.642395 1.326703 2.089686 0.000000 8.079613 9.340237 9.525729 8.592259 7.216696 6.991740 8.126556 6.536214 4.284442 2.735255 3.584631 2.442114 2.102962 3.062594 1.083499 0.000000 8.527157 9.748660 9.870078 8.892902 7.548137 7.409438 8.620205 6.820282 4.851304 3.467558 4.163870 3.720777 2.104342 2.430305 1.081305 1.848993 0.000000 3.373524 2.135636 1.084246 2.138540 3.391982 3.769123 4.272285 4.299795 6.770791 8.948616 9.295232 9.307511 9.549816 9.491131 10.332682 10.569678 10.893166 0.000000 3.879190 3.423356 2.152587 1.084664 2.150426 3.334005 4.962283 2.502780 5.896579 7.948939 8.544919 8.253788 8.288685 8.298593 8.830252 9.028989 9.270500 2.468538 0.000000 2.659442 1.641160 2.650246 3.950239 4.484822 3.902444 2.829808 5.567358 6.503524 8.558704 8.586195 8.965844 9.435517 9.343032 10.459677 10.731003 11.163632 2.794267 4.802801 0.000000 3.585118 2.496142 3.113481 4.420007 5.126376 4.709948 3.810232 6.179830 7.349655 9.404558 9.483671 9.680077 10.359150 10.376120 11.312840 11.474024 12.062261 2.957888 5.125090 1.407945 0.000000 3.601137 2.496159 3.096321 4.408602 5.127874 4.722360 3.835835 6.181590 7.379878 9.439238 9.452967 9.952775 10.180472 9.958940 11.224626 11.595076 11.839814 2.924012 5.106928 1.407930 2.287229 0.000000 2.856776 2.498975 3.799351 4.944101 5.148132 4.226681 2.467491 6.197597 6.319409 8.202536 8.062012 8.626093 9.189016 9.088227 10.304279 10.588244 11.063522 4.141525 5.909313 1.406854 2.298068 2.298593 0.000000 C9H9BF3I(1-,2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.8069796 AuxInfo=1/0/N:5,4,6,3,1,2,20,21,22,23;15,13,10,9/E:(8,9,10);/CRV:1.3,2.3,3.2,4.3,5.3,6.3,7.4;1.3,2.3/rA:23nC3C3C3C3C3C2HHICHHC3HC3HHHHB4FFF/rB:s1;s2;s3;s4;s1s5;s1;s5;;s9;s10;s10;s10;s13;s13;s15;s15;s3;s4;s2;s20;s20;s20;/rC:1.7632,.2204,.0027;3.0741,-.2811,-.0296;3.2313,-1.6709,-.0072;2.1549,-2.5463,.0451;.8485,-2.0482,.0777;.7352,-.684,.0543;1.6036,1.2915,-.0141;-.0117,-2.7043,.1183;-2.1102,.2748,.1462;-4.1763,.9637,.2067;-4.1158,2.0031,-.1011;-4.4907,.8955,1.2434;-5.0252,.1521,-.6947;-4.8066,.231,-1.7547;-5.9935,-.6545,-.2802;-6.219,-.7647,.7738;-6.5814,-1.2359,-.977;4.2386,-2.0714,-.0325;2.3174,-3.6186,.061;4.3738,.7191,-.0893;5.18,.5165,1.0471;5.1368,.4365,-1.2383;3.946,2.0587,-.1276; 1.2985250 0.1400374 0.1307642 1 -970.555451365 0.7648 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 53. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.71D-14 1.39D-09 XBig12= 3.29D+02 7.44D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.71D-14 1.39D-09 XBig12= 3.82D+01 1.55D+00. 69 vectors produced by pass 2 Test12= 8.71D-14 1.39D-09 XBig12= 1.33D+00 1.67D-01. 69 vectors produced by pass 3 Test12= 8.71D-14 1.39D-09 XBig12= 4.32D-02 2.44D-02. 69 vectors produced by pass 4 Test12= 8.71D-14 1.39D-09 XBig12= 8.38D-04 4.59D-03. 69 vectors produced by pass 5 Test12= 8.71D-14 1.39D-09 XBig12= 1.07D-05 5.20D-04. 69 vectors produced by pass 6 Test12= 8.71D-14 1.39D-09 XBig12= 9.98D-08 3.56D-05. 51 vectors produced by pass 7 Test12= 8.71D-14 1.39D-09 XBig12= 8.56D-10 2.01D-06. 12 vectors produced by pass 8 Test12= 8.71D-14 1.39D-09 XBig12= 7.03D-12 2.17D-07. 3 vectors produced by pass 9 Test12= 8.71D-14 1.39D-09 XBig12= 5.85D-14 1.96D-08. 3 vectors produced by pass 10 Test12= 8.71D-14 1.39D-09 XBig12= 1.52D-14 1.01D-08. 1 vectors produced by pass 11 Test12= 8.71D-14 1.39D-09 XBig12= 5.32D-15 4.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 553 with 72 vectors. Isotropic polarizability for W= 0.000000 172.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.181 -3.315 149.732 -0.169 -0.492 103.899 263.068 1.265 200.827 -3.531 -2.381 142.527 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C C C H H I C H H C H C H H H H B F F F 13 13 13 13 13 13 1 1 127 13 1 1 13 1 13 1 1 1 1 11 19 19 19 0.00595 0.02488 -0.00711 0.03861 0.01219 0.33386 0.00983 0.01021 0.00073 0.04669 -0.00148 -0.00103 -0.00424 0.00016 0.00434 -0.00037 -0.00028 0.00163 0.00259 0.00626 0.00165 0.00169 0.00045 6.68870 27.97210 -7.99697 43.40328 13.70621 375.32145 43.95847 45.62818 0.65567 52.48690 -6.62779 -4.61835 -4.77191 0.73489 4.88075 -1.63366 -1.23474 7.28423 11.58136 8.98043 6.93945 7.13121 1.89519 2.38670 9.98114 -2.85352 15.48737 4.89072 133.92403 15.68548 16.28127 0.23396 18.72863 -2.36496 -1.64794 -1.70274 0.26223 1.74157 -0.58293 -0.44059 2.59919 4.13252 3.20444 2.47617 2.54459 0.67625 2.23111 9.33049 -2.66750 14.47778 4.57190 125.19376 14.66297 15.21992 0.21871 17.50774 -2.21079 -1.54051 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0.8624 -0.506 -0.013 0.5054 0.8622 -0.0343 -0.0123 -0.0103 0.0226 -6.538 -5.499 12.037 -2.333 -1.962 4.295 -2.181 -1.834 4.015 7 H 1 0.0242 0.021 0.9995 0.9767 -0.2139 -0.0191 0.2133 0.9766 -0.0257 -0.0119 -0.0102 0.0222 -6.373 -5.449 11.823 -2.274 -1.944 4.219 -2.126 -1.818 3.944 8 H 1 0.9568 -0.29 -0.0217 0.0139 -0.0289 0.9995 0.2905 0.9566 0.0237 -0.0209 0.01 0.0109 -2.245 1.076 1.169 -0.801 0.384 0.417 -0.749 0.359 0.39 9 I 127 0.2687 0.628 0.7303 0.2218 0.6975 -0.6814 0.9373 -0.3451 -0.0481 -0.0571 -0.0559 0.113 -7.66 -7.498 15.158 -2.733 -2.675 5.409 -2.555 -2.501 5.056 10 C 13 0.1466 0.271 0.9514 0.971 0.1441 -0.1906 -0.1888 0.9517 -0.242 -0.0077 -8.0E-4 0.0085 -4.104 -0.437 4.542 -1.465 -0.156 1.621 -1.369 -0.146 1.515 11 H 1 0.3428 0.9253 0.1626 0.8162 -0.379 0.4361 -0.4651 0.0168 0.8851 -0.0074 -9.0E-4 0.0083 -3.947 -0.506 4.453 -1.408 -0.181 1.589 -1.317 -0.169 1.485 12 H 1 -0.6703 0.7389 -0.0686 -0.3393 -0.2229 0.9139 0.66 0.6359 0.4001 -0.0143 0.0037 0.0106 -1.919 0.502 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