Gaussian 16 GINC-IRENE3400 ZOUBRITL MeQHBFC-H- ES64L-G16RevC.01 3-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 422.97563199999973 -1 1 AuxInfo=1/0/N:8,1,3,12,23,13,14,24,25,15,17,26,28,19,30,7,16,18,27,29,20,21,31,32,22,33,6,5,4/E:(4,5)(6,7,8,9)(10,11,12,13)(14,15)(17,18,19,20)(21,22,23,24)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,27.2,28.2/rA:34nC3HC3NN2N2B4CHHHC3C3C3C3FC3FC3FFFC3C3C3C3FC3FC3FFFH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s7;s23;s23;s24;s24;s25;s25;s26s28;s26;s28;s30;s7;/rC:3.1793,1.6976,.825;3.9112,2.3734,1.2322;3.0808,.3254,.8884;2.1086,2.1377,.1195;1.3408,1.1632,-.2769;1.9428,.094,.186;3.9882,-.8466,1.5211;1.7577,3.5162,-.2002;.8888,3.4965,-.8527;1.5247,4.0475,.7213;2.5987,3.9871,-.706;5.4738,-.2672,1.8621;6.608,-.6508,1.1589;5.7025,.6241,2.9017;7.8825,-.1958,1.4666;6.5157,-1.4965,.1247;6.9556,1.106,3.2437;4.6644,1.0747,3.632;8.058,.6873,2.5182;8.9405,-.5962,.7607;7.1112,1.9647,4.2527;9.2727,1.1363,2.8236;3.3257,-1.528,2.8511;3.894,-2.6955,3.35;2.2425,-1.0564,3.5771;3.4321,-3.3554,4.4767;4.9535,-3.2352,2.7299;1.7426,-1.6847,4.7087;1.6051,.0712,3.2029;2.3432,-2.8442,5.1639;4.0194,-4.4723,4.907;.6939,-1.1806,5.3622;1.8807,-3.462,6.2482;4.0696,-1.7019,.6694; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBFC-H-.log nprocshared=64 mem=30GB chk=MeQHBFC-H-.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 MeQHBFC-H- 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 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 3 3 4 4 5 7 7 7 8 8 8 12 12 13 13 14 14 15 15 17 17 19 23 23 24 24 25 25 26 26 28 28 30 2 3 4 6 7 5 8 6 12 23 34 9 10 11 13 14 15 16 17 18 19 20 19 21 22 24 25 26 27 28 29 30 31 30 32 33 1.0762 1.3771 1.3556 1.3572 1.6116 1.3024 1.458 1.3114 1.6306 1.6346 1.2098 1.0868 1.0888 1.0885 1.3886 1.3883 1.3878 1.3391 1.3855 1.3469 1.3844 1.3334 1.3846 1.334 1.3306 1.391 1.3867 1.385 1.341 1.3875 1.3483 1.3854 1.3333 1.3829 1.3345 1.3309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 23 4 4 4 9 9 10 7 7 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 7 7 24 23 23 26 23 23 28 24 24 30 25 25 30 26 26 28 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 23 23 23 24 24 24 25 25 25 26 26 26 28 28 28 30 30 30 3 4 4 6 7 7 5 8 8 6 5 12 23 34 23 34 34 9 10 11 10 11 11 13 14 14 15 16 16 17 18 18 19 20 20 19 21 21 17 22 22 24 25 25 26 27 27 28 29 29 30 31 31 30 32 32 28 33 33 131.0583 122.0196 106.9172 101.8872 134.6246 123.4535 112.4005 127.6745 119.9215 103.4111 115.3791 109.6708 113.2268 106.0036 110.3177 109.7015 107.7787 107.8708 109.0997 108.9601 110.2383 110.2783 110.3384 122.6905 122.3311 114.9606 123.1815 120.6159 116.2025 123.8634 119.5915 116.5425 119.6003 120.8548 119.5447 119.0486 121.0759 119.8752 119.3431 120.3525 120.303 118.4311 126.9305 114.6307 123.7394 119.6503 116.6098 123.6745 120.5575 115.768 119.3312 120.9825 119.6863 119.4474 120.7587 119.7936 119.1759 120.3983 120.4258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 3 3 23 23 34 34 3 3 12 12 34 34 7 7 14 14 7 7 13 13 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 7 7 25 25 7 7 24 24 23 23 27 27 23 23 29 29 24 24 31 31 25 25 32 32 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 12 12 23 23 23 23 23 23 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 30 30 30 30 30 30 30 30 6 7 6 7 5 8 5 8 5 5 12 23 34 12 23 34 6 6 9 10 11 9 10 11 3 13 14 13 14 13 14 24 25 24 25 24 25 15 16 15 16 17 18 17 18 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 22 26 27 26 27 28 29 28 29 30 31 30 31 30 32 30 32 28 33 28 33 26 33 26 33 179.771 -2.4126 0.5849 178.4014 -179.5818 -0.2719 -0.3057 179.0043 -0.737 -178.8744 -15.444 108.2447 -133.8018 161.9948 -74.3165 43.637 -0.1365 -179.5063 174.9883 -65.2572 55.2652 -5.7478 114.0067 -125.4709 0.5651 -110.7012 70.9114 123.9213 -54.466 5.3385 -173.0488 169.0677 -11.9996 -67.5991 111.3336 52.1526 -128.9147 -177.9554 2.1874 0.5416 -179.3156 178.0522 -2.5655 -0.4508 178.9315 -0.2279 179.9123 179.6351 -0.2246 0.0436 179.8341 -179.356 0.4345 -0.2157 -179.785 179.6459 0.0766 0.3029 179.8724 -179.4901 0.0794 179.2301 -0.5121 0.1686 -179.5735 -179.3157 0.7136 -0.3482 179.6811 0.0234 -179.9972 179.7728 -0.2478 0.3328 -179.8703 -179.6952 0.1017 -0.0542 179.9152 179.9661 -0.0646 -0.1139 179.9168 -179.9128 0.1179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 21 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00478 0.00621 0.00893 0.01387 0.01474 0.01522 0.01567 0.02137 0.02239 0.02247 0.02268 0.02273 0.02275 0.02285 0.02287 0.02292 0.02298 0.02304 0.02316 0.02320 0.02354 0.02459 0.02567 0.02949 0.04272 0.04910 0.05410 0.05958 0.06209 0.07509 0.07824 0.15008 0.15354 0.15885 0.16044 0.16490 0.19005 0.20323 0.20997 0.21963 0.22613 0.23719 0.24162 0.24784 0.24986 0.24997 0.24999 0.25000 0.25000 0.25000 0.25001 0.25001 0.25010 0.25014 0.25076 0.25152 0.25168 0.25325 0.26174 0.27429 0.28908 0.31334 0.34964 0.34965 0.35385 0.36301 0.36828 0.41449 0.43451 0.43741 0.44095 0.44742 0.46215 0.47660 0.47858 0.47919 0.48004 0.48291 0.48373 0.48758 0.48878 0.49771 0.50590 0.55426 0.55768 0.57165 0.57590 0.58249 0.58576 0.58706 0.58725 0.59193 0.59356 0.61966 0.62856 -7.75715599e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.03728 2.60247 2.55566 2.59183 3.03859 2.52392 2.73142 2.45627 3.10787 3.10762 2.28828 2.05720 2.06256 2.06309 2.62565 2.62454 2.62290 2.53494 2.62041 2.54421 2.61414 2.52957 2.61372 2.53002 2.52505 2.62833 2.62486 2.61822 2.54242 2.62435 2.53552 2.61418 2.53138 2.61175 2.53126 2.52673 2.30707 2.12657 1.84950 1.84904 2.28347 2.15039 1.92314 2.25195 2.10807 1.87705 1.92601 1.91793 2.00750 1.89001 1.90122 1.88864 1.85437 1.87757 1.92585 1.92884 1.90978 1.90960 1.91182 2.13763 2.14864 1.99688 2.15657 2.10856 2.01805 2.16509 2.09648 2.02160 2.08822 2.11143 2.08353 2.08134 2.11373 2.08811 2.07824 2.10271 2.10222 2.07516 2.21447 1.99354 2.16763 2.09320 2.02235 2.15645 2.11488 2.01179 2.08142 2.11440 2.08736 2.09102 2.10885 2.08326 2.07617 2.10324 2.10377 3.13892 -0.02822 0.00785 3.12390 -3.13697 0.01225 -0.00456 -3.13852 -0.00877 -3.12726 -0.23191 1.92080 -2.29155 2.88032 -1.25015 0.82069 -0.00082 3.13387 -3.11722 -1.03495 1.08220 0.03271 2.11498 -2.05106 0.00602 -1.81473 1.31749 2.25466 -0.89631 0.24575 -2.90522 2.90820 -0.22703 -1.21340 1.93455 0.81755 -2.31768 3.14004 -0.00098 0.00707 -3.13395 -3.14077 -0.00499 -0.00786 3.12792 -0.00250 3.13975 3.13854 -0.00239 0.00403 3.14148 -3.13198 0.00547 -0.00190 -3.13981 3.13905 0.00113 0.00118 3.13910 -3.13633 0.00158 -3.11991 0.02584 0.01610 -3.12133 3.11625 -0.03801 -0.01923 3.10969 -0.00474 3.13849 3.13285 -0.00710 0.01114 -3.14119 -3.11847 0.01239 -0.00477 -3.14120 3.13520 -0.00123 0.00175 3.13818 -3.12927 0.00715 0.00000 -0.00000 -0.00002 -0.00000 0.00001 0.00001 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0.00001 0.00001 -0.00000 0.00000 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 2.03728 2.60247 2.55563 2.59182 3.03864 2.52393 2.73141 2.45628 3.10788 3.10757 2.28826 2.05719 2.06256 2.06310 2.62567 2.62452 2.62289 2.53492 2.62041 2.54422 2.61415 2.52957 2.61371 2.53002 2.52506 2.62833 2.62486 2.61822 2.54242 2.62434 2.53552 2.61418 2.53138 2.61175 2.53126 2.52674 2.30707 2.12658 1.84949 1.84905 2.28344 2.15042 1.92315 2.25194 2.10807 1.87703 1.92601 1.91791 2.00749 1.88999 1.90123 1.88869 1.85436 1.87754 1.92584 1.92886 1.90978 1.90959 1.91183 2.13762 2.14864 1.99689 2.15656 2.10858 2.01805 2.16509 2.09647 2.02162 2.08822 2.11144 2.08353 2.08134 2.11373 2.08811 2.07825 2.10271 2.10222 2.07515 2.21448 1.99354 2.16762 2.09321 2.02235 2.15645 2.11485 2.01182 2.08142 2.11440 2.08736 2.09101 2.10886 2.08327 2.07618 2.10324 2.10376 3.13902 -0.02816 0.00795 3.12396 -3.13701 0.01227 -0.00459 -3.13850 -0.00890 -3.12735 -0.23187 1.92083 -2.29154 2.88031 -1.25017 0.82064 -0.00087 3.13378 -3.11674 -1.03449 1.08269 0.03325 2.11550 -2.05051 0.00613 -1.81479 1.31752 2.25461 -0.89626 0.24568 -2.90519 2.90806 -0.22715 -1.21357 1.93440 0.81745 -2.31777 3.14009 -0.00085 0.00703 -3.13391 -3.14081 -0.00503 -0.00781 3.12796 -0.00248 3.13976 3.13849 -0.00245 0.00397 3.14144 -3.13203 0.00544 -0.00192 -3.13982 3.13903 0.00113 0.00123 3.13913 -3.13631 0.00159 -3.11984 0.02591 0.01616 -3.12128 3.11619 -0.03806 -0.01928 3.10965 -0.00478 3.13848 3.13282 -0.00711 0.01116 -3.14117 -3.11846 0.01239 -0.00477 -3.14117 3.13518 -0.00122 0.00175 3.13815 -3.12926 0.00714 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001072 0.000173 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.229896e-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 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 3 3 4 4 5 7 7 7 8 8 8 12 12 13 13 14 14 15 15 17 17 19 23 23 24 24 25 25 26 26 28 28 30 2 3 4 6 7 5 8 6 12 23 34 9 10 11 13 14 15 16 17 18 19 20 19 21 22 24 25 26 27 28 29 30 31 30 32 33 1.0781 1.3772 1.3524 1.3715 1.608 1.3356 1.4454 1.2998 1.6446 1.6445 1.2109 1.0886 1.0915 1.0917 1.3894 1.3888 1.388 1.3414 1.3867 1.3463 1.3833 1.3386 1.3831 1.3388 1.3362 1.3909 1.389 1.3855 1.3454 1.3887 1.3417 1.3834 1.3395 1.3821 1.3395 1.3371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 23 4 4 4 9 9 10 7 7 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 7 7 24 23 23 26 23 23 28 24 24 30 25 25 30 26 26 28 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 23 23 23 24 24 24 25 25 25 26 26 26 28 28 28 30 30 30 3 4 4 6 7 7 5 8 8 6 5 12 23 34 23 34 34 9 10 11 10 11 11 13 14 14 15 16 16 17 18 18 19 20 20 19 21 21 17 22 22 24 25 25 26 27 27 28 29 29 30 31 31 30 32 32 28 33 33 132.1853 121.8437 105.9684 105.9424 130.8332 123.2081 110.1877 129.0275 120.7834 107.5468 110.3523 109.8896 115.0214 108.2894 108.9319 108.211 106.2474 107.5766 110.3428 110.5144 109.4223 109.4121 109.5389 122.4773 123.1078 114.413 123.5624 120.8118 115.6258 124.0506 120.1193 115.8293 119.6462 120.9762 119.3775 119.2519 121.1076 119.6401 119.0744 120.4767 120.4486 118.898 126.8799 114.2212 124.1958 119.9317 115.872 123.5553 121.1738 115.2672 119.2568 121.1462 119.597 119.8066 120.8285 119.3622 118.9557 120.5068 120.5369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 3 3 23 23 34 34 3 3 12 12 34 34 7 7 14 14 7 7 13 13 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 7 7 25 25 7 7 24 24 23 23 27 27 23 23 29 29 24 24 31 31 25 25 32 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 12 12 23 23 23 23 23 23 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 30 30 30 30 30 30 30 6 7 6 7 5 8 5 8 5 5 12 23 34 12 23 34 6 6 9 10 11 9 10 11 3 13 14 13 14 13 14 24 25 24 25 24 25 15 16 15 16 17 18 17 18 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 22 26 27 26 27 28 29 28 29 30 31 30 31 30 32 30 32 28 33 28 33 26 33 26 179.8468 -1.6169 0.45 178.9862 -179.7351 0.702 -0.2613 -179.8241 -0.5023 -179.1787 -13.2876 110.0539 -131.2959 165.0302 -71.6283 47.0219 -0.0469 179.5578 -178.6036 -59.2984 62.0054 1.874 121.1793 -117.517 0.3449 -103.9764 75.4866 129.1822 -51.3548 14.0805 -166.4566 166.6275 -13.0081 -69.523 110.8414 46.8422 -132.7934 179.9108 -0.056 0.4048 -179.562 -179.953 -0.286 -0.4506 179.2164 -0.1432 179.8946 179.8252 -0.1371 0.2308 179.9937 -179.4492 0.3137 -0.1086 -179.8981 179.8543 0.0648 0.0677 179.8572 -179.6987 0.0908 -178.7577 1.4804 0.9227 -178.8392 178.5482 -2.1777 -1.102 178.1721 -0.2716 179.8224 179.4991 -0.407 0.6381 -179.9767 -178.6751 0.7102 -0.2735 -179.9778 179.634 -0.0703 0.1001 179.8042 -179.2942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 9 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 9 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 9 No pseudopotential on this center. 21 9 No pseudopotential on this center. 22 9 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 9 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 9 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 9 No pseudopotential on this center. 32 9 No pseudopotential on this center. 33 9 No pseudopotential on this center. 34 1 No pseudopotential on this center. 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 422.97563199999973 AuxInfo=1/0/N:8,1,3,12,23,13,14,24,25,15,17,26,28,19,30,7,16,18,27,29,20,21,31,32,22,33,6,5,4/E:(4,5)(6,7,8,9)(10,11,12,13)(14,15)(17,18,19,20)(21,22,23,24)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,27.2,28.2/rA:34nC3HC3NN2N2B4CHHHC3C3C3C3FC3FC3FFFC3C3C3C3FC3FC3FFFH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s7;s23;s23;s24;s24;s25;s25;s26s28;s26;s28;s30;s7;/rC:3.1793,1.6976,.825;3.9112,2.3734,1.2322;3.0809,.3254,.8884;2.1086,2.1377,.1195;1.3408,1.1632,-.2769;1.9428,.094,.186;3.9882,-.8466,1.5211;1.7577,3.5163,-.2002;.8888,3.4965,-.8527;1.5247,4.0475,.7213;2.5987,3.9871,-.706;5.4738,-.2672,1.8621;6.608,-.6508,1.1589;5.7025,.6241,2.9017;7.8825,-.1958,1.4666;6.5157,-1.4965,.1247;6.9556,1.106,3.2437;4.6644,1.0747,3.632;8.058,.6873,2.5182;8.9405,-.5962,.7607;7.1112,1.9647,4.2527;9.2727,1.1363,2.8236;3.3257,-1.528,2.8511;3.894,-2.6955,3.35;2.2425,-1.0564,3.5771;3.4321,-3.3554,4.4767;4.9535,-3.2352,2.7299;1.7426,-1.6847,4.7087;1.6051,.0712,3.2029;2.3432,-2.8442,5.1639;4.0194,-4.4723,4.907;.6939,-1.1806,5.3622;1.8807,-3.462,6.2482;4.0696,-1.7019,.6694; 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0.91678 0.43243 0.38663 0.35667 1.08325 0.84631 0.77521 0.72970 0.90722 0.63697 0.55894 0.49939 -0.05231 -0.02812 -0.00489 -0.00122 0.00152 0.00072 0.00216 0.00060 0.00041 1.10446 0.88479 0.24894 0.19328 0.18384 0.75326 0.54891 0.48599 0.46186 0.35642 0.18794 0.18354 0.05829 0.11680 0.22226 0.03268 0.05506 0.03069 0.03193 0.02399 0.02059 0.02370 1.07786 0.91676 0.36930 0.41748 0.38908 1.08200 0.74780 0.82225 0.77968 0.91549 0.52985 0.61897 0.55824 -0.08764 -0.02034 -0.02205 -0.01133 0.00080 0.00196 0.00059 0.00097 0.00098 1.10446 0.88481 0.18169 0.21183 0.23257 0.75438 0.45014 0.51367 0.53548 0.35791 -0.02872 0.26457 0.23110 -0.58675 0.00554 0.05111 0.08183 0.02398 0.03443 0.01277 0.03026 0.03113 1.07786 0.91680 0.36289 0.42078 0.39158 1.08375 0.74011 0.82857 0.78383 0.90423 0.50711 0.61761 0.56284 0.00673 -0.01362 -0.00427 -0.00680 0.00082 0.00204 0.00056 0.00109 0.00100 1.07786 0.91680 0.42975 0.38623 0.35929 1.08359 0.84336 0.77503 0.73384 0.90481 0.63006 0.55525 0.50419 0.00428 -0.01069 -0.00502 -0.00447 0.00149 0.00077 0.00218 0.00062 0.00044 1.07786 0.91680 0.33806 0.41258 0.42457 1.08419 0.70157 0.81614 0.83514 0.90113 0.46180 0.60115 0.62119 0.01917 -0.00739 -0.00135 -0.00454 0.00074 0.00122 0.00023 0.00170 0.00168 1.10448 0.88463 0.20249 0.21075 0.21752 0.75654 0.47795 0.49470 0.51490 0.48621 0.25645 0.23261 0.25107 -0.80301 -0.47189 -0.59275 -0.35748 0.01105 0.01157 0.01119 0.01363 0.00939 1.10458 0.88470 0.17888 0.22781 0.20930 0.75722 0.45473 0.52147 0.49577 0.41842 0.13245 0.20985 0.18107 0.28973 0.12124 0.00602 0.74636 0.02663 0.02502 0.02538 0.02788 0.02971 1.10458 0.88470 0.21763 0.17465 0.22314 0.75747 0.51005 0.44529 0.51627 0.41584 0.21222 0.08751 0.22451 0.20009 0.16582 0.13911 -0.01606 0.02643 0.01881 0.02694 0.02978 0.03385 1.10446 0.88480 0.21693 0.17930 0.22990 0.75367 0.51311 0.45377 0.53116 0.35120 0.20345 -0.00022 0.21678 0.08197 0.10862 0.01567 0.26592 0.02369 0.01809 0.02934 0.03085 0.02875 1.07786 0.91678 0.35900 0.41170 0.40513 1.08284 0.73270 0.81406 0.80362 0.90798 0.50930 0.60235 0.59320 -0.06665 -0.00617 -0.01926 -0.01663 0.00070 0.00154 0.00063 0.00117 0.00128 1.10447 0.88479 0.18323 0.22604 0.21640 0.75396 0.46333 0.52284 0.51087 0.35381 0.06676 0.19605 0.16768 0.39412 0.03860 0.22295 0.06306 0.02623 0.02767 0.02156 0.02824 0.02671 1.07786 0.91677 0.40484 0.34776 0.42344 1.08270 0.80375 0.71558 0.83161 0.91044 0.58953 0.48563 0.62532 -0.08366 -0.01892 -0.00845 -0.03056 0.00073 0.00040 0.00110 0.00143 0.00175 1.10445 0.88482 0.22359 0.22046 0.18230 0.75434 0.52380 0.51566 0.46085 0.35788 0.22280 0.17256 0.07285 -0.52633 0.05372 0.12063 -0.00219 0.03123 0.02652 0.02988 0.02458 0.02012 1.07786 0.91680 0.40764 0.34881 0.41887 1.08358 0.80850 0.71776 0.82617 0.90432 0.59320 0.48514 0.61192 0.01036 -0.00472 -0.00939 -0.00667 0.00070 0.00045 0.00122 0.00144 0.00166 1.07786 0.91680 0.36107 0.41391 0.40036 1.08361 0.73653 0.81828 0.79753 0.90415 0.50827 0.60431 0.57831 0.00817 -0.00445 -0.00531 -0.00752 0.00072 0.00167 0.00067 0.00118 0.00123 1.07786 0.91681 0.41527 0.40416 0.35584 1.08409 0.82055 0.80355 0.72864 0.90095 0.60531 0.58423 0.49694 0.02029 -0.00446 -0.00581 -0.00345 0.00160 0.00126 0.00169 0.00041 0.00058 0.26393 0.52085 0.28880 0.14765 0.00210 0.00538 0.00480 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C H C N N N B C H H H C C C C F C F C F F F C C C C F C F C F F F H -0.588039 0.238873 -0.801918 0.329298 0.050633 -0.208323 0.650933 -0.355775 0.195689 0.185287 0.185041 1.699493 -1.072657 -0.218531 -0.273967 -0.126216 -0.209223 -0.088689 0.621818 -0.185504 -0.189664 -0.203662 2.078021 -1.074214 -0.398625 -0.241229 -0.113106 -0.499368 -0.079038 0.525470 -0.195619 -0.197361 -0.206319 -0.233509 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 102 103 104 105 106 107 108 109 110 111 O O O O O V V V V V -0.291887 -0.290714 -0.284042 -0.281789 -0.262751 0.067995 0.076254 0.084584 0.085973 0.092344 1.867090 1.888415 1.972523 1.644801 1.437606 0.299277 0.629406 0.842919 1.613988 0.485966 1.756968406017D+03 -17.9639 7.6939 -10.4850 22.1773 -272.2863 -169.5766 -212.4079 23.4143 -38.4681 13.4497 -54.1961 48.5137 5.6824 23.4143 -38.4681 13.4497 -2879.9112 325.6449 -1469.4183 -747.8123 132.4970 -625.4502 -838.2901 149.3080 -498.0694 16.2172 -29893.9440 -4058.3504 -10921.0181 574.7205 -6433.9749 948.8792 1896.7636 -5541.2599 2059.5266 -4884.9653 -6252.6947 -2743.8484 392.4089 -1992.3302 271.8601 0 -1762.1320304 4.608E-9 8.051E-6 -40.2934431,36.0687495,4.2246936,17.4079743,-28.6000714,9.999534 C01 [X(C15H5B1F10N3)] 1.0701396 2.1560113 0.7993864 -0.000009616 0.000004387 -0.000010849 0.000001389 -0.000003154 -0.000009787 -0.000020940 0.000000107 -0.000000240 0.000017528 -0.000014231 0.000001620 -0.000021649 -0.000011283 -0.000000798 0.000016693 -0.000006134 -0.000011817 0.000007627 -0.000019264 0.000011165 0.000000023 -0.000006954 -0.000005141 -0.000001688 -0.000014324 -0.000007710 -0.000004956 -0.000006299 -0.000009850 -0.000004306 -0.000010119 -0.000013054 -0.000006183 0.000020413 0.000012048 0.000005844 -0.000019601 -0.000010264 0.000004037 0.000001446 -0.000004630 0.000000019 0.000000851 -0.000003953 0.000005978 0.000005446 0.000008146 -0.000000493 0.000003521 -0.000008389 -0.000005408 0.000002401 -0.000001722 -0.000008087 0.000001219 -0.000000364 -0.000000459 0.000001029 0.000002435 -0.000001266 0.000010977 -0.000003679 0.000002759 0.000007775 -0.000001743 -0.000001450 0.000011783 -0.000003502 0.000006647 0.000000007 0.000008526 -0.000000113 -0.000002264 0.000011177 0.000003194 0.000003249 0.000006630 0.000002859 0.000002549 0.000009029 0.000000505 0.000005308 0.000002715 0.000003803 0.000002311 -0.000002520 0.000003710 0.000006458 0.000004379 0.000003346 0.000008236 0.000011617 0.000000737 0.000005573 0.000003445 0.000003607 0.000008729 0.000010110 -0.000003687 -0.000000147 0.000006971 422.97563199999973 AuxInfo=1/0/N:8,1,3,12,23,13,14,24,25,15,17,26,28,19,30,7,16,18,27,29,20,21,31,32,22,33,6,5,4/E:(4,5)(6,7,8,9)(10,11,12,13)(14,15)(17,18,19,20)(21,22,23,24)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,27.2,28.2/rA:34nC3HC3NN2N2B4CHHHC3C3C3C3FC3FC3FFFC3C3C3C3FC3FC3FFFH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s7;s23;s23;s24;s24;s25;s25;s26s28;s26;s28;s30;s7;/rC:3.233,1.662,.7907;4.0098,2.3068,1.1689;3.042,.3003,.8683;2.1766,2.147,.0996;1.3585,1.1512,-.2507;1.8712,.0455,.2009;3.9437,-.8515,1.5361;1.8803,3.5126,-.27;.9293,3.5108,-.7999;1.7981,4.1376,.621;2.6592,3.9096,-.9239;5.4366,-.2589,1.8895;6.5569,-.5529,1.1219;5.6836,.5816,2.9671;7.8262,-.0641,1.3983;6.4627,-1.3464,.0445;6.9334,1.093,3.2825;4.6757,.9539,3.7784;8.0176,.7654,2.4887;8.8708,-.3828,.6243;7.1046,1.8999,4.337;9.2321,1.247,2.7689;3.3074,-1.5362,2.8891;3.865,-2.7156,3.3714;2.2344,-1.0662,3.6354;3.4016,-3.3977,4.4847;4.9262,-3.2601,2.7489;1.7339,-1.7181,4.7549;1.6152,.0804,3.3159;2.3197,-2.8939,5.1844;3.9838,-4.5325,4.8941;.6949,-1.2155,5.4346;1.8522,-3.5315,6.2627;4.0728,-1.7473,.7316; Gaussian 16 GINC-IRENE3400 ZOUBRITL MeQHBFC-H- ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 422.97563199999973 AuxInfo=1/0/N:8,1,3,12,23,13,14,24,25,15,17,26,28,19,30,7,16,18,27,29,20,21,31,32,22,33,6,5,4/E:(4,5)(6,7,8,9)(10,11,12,13)(14,15)(17,18,19,20)(21,22,23,24)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,27.2,28.2/rA:34nC3HC3NN2N2B4CHHHC3C3C3C3FC3FC3FFFC3C3C3C3FC3FC3FFFH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s7;s23;s23;s24;s24;s25;s25;s26s28;s26;s28;s30;s7;/rC:3.233,1.662,.7907;4.0098,2.3068,1.1689;3.0421,.3003,.8683;2.1766,2.1471,.0996;1.3585,1.1512,-.2507;1.8712,.0455,.2009;3.9437,-.8515,1.5361;1.8803,3.5126,-.27;.9293,3.5108,-.7999;1.7981,4.1376,.621;2.6592,3.9096,-.9239;5.4366,-.2589,1.8895;6.5569,-.5529,1.1219;5.6836,.5816,2.9671;7.8262,-.0641,1.3983;6.4627,-1.3464,.0445;6.9334,1.093,3.2824;4.6757,.9539,3.7784;8.0176,.7654,2.4887;8.8708,-.3828,.6243;7.1046,1.8999,4.337;9.2321,1.247,2.7689;3.3074,-1.5362,2.8891;3.865,-2.7156,3.3714;2.2344,-1.0662,3.6354;3.4016,-3.3977,4.4847;4.9262,-3.2601,2.7489;1.7339,-1.7181,4.7549;1.6152,.0804,3.3159;2.3197,-2.8939,5.1844;3.9838,-4.5325,4.8941;.6949,-1.2155,5.4346;1.8522,-3.5315,6.2626;4.0728,-1.7473,.7316; MeQHBFC-H- Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 3 3 4 4 5 7 7 7 8 8 8 12 12 13 13 14 14 15 15 17 17 19 23 23 24 24 25 25 26 26 28 28 30 2 3 4 6 7 5 8 6 12 23 34 9 10 11 13 14 15 16 17 18 19 20 19 21 22 24 25 26 27 28 29 30 31 30 32 33 1.0781 1.3772 1.3524 1.3715 1.608 1.3356 1.4454 1.2998 1.6446 1.6445 1.2109 1.0886 1.0915 1.0917 1.3894 1.3888 1.388 1.3414 1.3867 1.3463 1.3833 1.3386 1.3831 1.3388 1.3362 1.3909 1.389 1.3855 1.3454 1.3887 1.3417 1.3834 1.3395 1.3821 1.3395 1.3371 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 23 4 4 4 9 9 10 7 7 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 7 7 24 23 23 26 23 23 28 24 24 30 25 25 30 26 26 28 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 23 23 23 24 24 24 25 25 25 26 26 26 28 28 28 30 30 30 3 4 4 6 7 7 5 8 8 6 5 12 23 34 23 34 34 9 10 11 10 11 11 13 14 14 15 16 16 17 18 18 19 20 20 19 21 21 17 22 22 24 25 25 26 27 27 28 29 29 30 31 31 30 32 32 28 33 33 132.1853 121.8437 105.9684 105.9424 130.8332 123.2081 110.1877 129.0275 120.7834 107.5468 110.3523 109.8896 115.0214 108.2894 108.9319 108.211 106.2474 107.5766 110.3428 110.5144 109.4223 109.4121 109.5389 122.4773 123.1078 114.413 123.5624 120.8118 115.6258 124.0506 120.1193 115.8293 119.6462 120.9762 119.3775 119.2519 121.1076 119.6401 119.0744 120.4767 120.4486 118.898 126.8799 114.2212 124.1958 119.9317 115.872 123.5553 121.1738 115.2672 119.2568 121.1462 119.597 119.8066 120.8285 119.3622 118.9557 120.5068 120.5369 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 3 3 23 23 34 34 3 3 12 12 34 34 7 7 14 14 7 7 13 13 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 7 7 25 25 7 7 24 24 23 23 27 27 23 23 29 29 24 24 31 31 25 25 32 32 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 12 12 23 23 23 23 23 23 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 30 30 30 30 30 30 30 30 6 7 6 7 5 8 5 8 5 5 12 23 34 12 23 34 6 6 9 10 11 9 10 11 3 13 14 13 14 13 14 24 25 24 25 24 25 15 16 15 16 17 18 17 18 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 22 26 27 26 27 28 29 28 29 30 31 30 31 30 32 30 32 28 33 28 33 26 33 26 33 179.8468 -1.6169 0.45 178.9862 -179.7351 0.702 -0.2613 -179.8241 -0.5023 -179.1787 -13.2876 110.0539 -131.2959 165.0302 -71.6283 47.0219 -0.0469 179.5578 -178.6036 -59.2984 62.0054 1.874 121.1793 -117.517 0.3449 -103.9764 75.4866 129.1822 -51.3548 14.0805 -166.4566 166.6275 -13.0081 -69.523 110.8414 46.8422 -132.7934 179.9108 -0.056 0.4048 -179.562 -179.953 -0.286 -0.4506 179.2164 -0.1432 179.8946 179.8252 -0.1371 0.2308 179.9937 -179.4492 0.3137 -0.1086 -179.8981 179.8543 0.0648 0.0677 179.8572 -179.6987 0.0908 -178.7577 1.4804 0.9227 -178.8392 178.5482 -2.1777 -1.102 178.1721 -0.2716 179.8224 179.4991 -0.407 0.6381 -179.9767 -178.6751 0.7102 -0.2735 -179.9778 179.634 -0.0703 0.1001 179.8042 -179.2942 0.4099 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00060 0.00470 0.00656 0.00747 0.00990 0.01108 0.01184 0.01255 0.01752 0.01939 0.01948 0.02080 0.02097 0.02458 0.02482 0.02602 0.02633 0.02656 0.02699 0.02846 0.02882 0.03350 0.03396 0.03458 0.03655 0.04270 0.04710 0.05043 0.05506 0.06050 0.06075 0.06543 0.10174 0.12985 0.13281 0.13472 0.14533 0.15165 0.15538 0.15697 0.16108 0.16398 0.17573 0.17664 0.17838 0.17888 0.17899 0.19393 0.19449 0.19904 0.20460 0.20840 0.21126 0.21528 0.21605 0.21701 0.21888 0.22155 0.23701 0.23876 0.24407 0.24645 0.27211 0.27861 0.33965 0.34060 0.34785 0.35005 0.35624 0.35746 0.37173 0.37610 0.37862 0.38908 0.39089 0.41044 0.41603 0.42040 0.42268 0.43638 0.43904 0.44229 0.44290 0.45231 0.47309 0.47397 0.48071 0.48232 0.49574 0.49656 0.49864 0.50643 0.54262 0.54293 0.54814 0.56975 Angle between quadratic step and forces= 76.48 degrees. 1 2 0.00021876 0.00000007 0.00000006 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.03728 2.60247 2.55566 2.59183 3.03859 2.52392 2.73142 2.45627 3.10787 3.10762 2.28828 2.05720 2.06256 2.06309 2.62565 2.62454 2.62290 2.53494 2.62041 2.54421 2.61414 2.52957 2.61372 2.53002 2.52505 2.62833 2.62486 2.61822 2.54242 2.62435 2.53552 2.61418 2.53138 2.61175 2.53126 2.52673 2.30707 2.12657 1.84950 1.84904 2.28347 2.15039 1.92314 2.25195 2.10807 1.87705 1.92601 1.91793 2.00750 1.89001 1.90122 1.88864 1.85437 1.87757 1.92585 1.92884 1.90978 1.90960 1.91182 2.13763 2.14864 1.99688 2.15657 2.10856 2.01805 2.16509 2.09648 2.02160 2.08822 2.11143 2.08353 2.08134 2.11373 2.08811 2.07824 2.10271 2.10222 2.07516 2.21447 1.99354 2.16763 2.09320 2.02235 2.15645 2.11488 2.01179 2.08142 2.11440 2.08736 2.09102 2.10885 2.08326 2.07617 2.10324 2.10377 3.13892 -0.02822 0.00785 3.12390 -3.13697 0.01225 -0.00456 -3.13852 -0.00877 -3.12726 -0.23191 1.92080 -2.29155 2.88032 -1.25015 0.82069 -0.00082 3.13387 -3.11722 -1.03495 1.08220 0.03271 2.11498 -2.05106 0.00602 -1.81473 1.31749 2.25466 -0.89631 0.24575 -2.90522 2.90820 -0.22703 -1.21340 1.93455 0.81755 -2.31768 3.14004 -0.00098 0.00707 -3.13395 -3.14077 -0.00499 -0.00786 3.12792 -0.00250 3.13975 3.13854 -0.00239 0.00403 3.14148 -3.13198 0.00547 -0.00190 -3.13981 3.13905 0.00113 0.00118 3.13910 -3.13633 0.00158 -3.11991 0.02584 0.01610 -3.12133 3.11625 -0.03801 -0.01923 3.10969 -0.00474 3.13849 3.13285 -0.00710 0.01114 -3.14119 -3.11847 0.01239 -0.00477 -3.14120 3.13520 -0.00123 0.00175 3.13818 -3.12927 0.00715 0.00000 -0.00000 -0.00002 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -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 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 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 -0.00001 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 -0.00001 -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 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 -0.00003 0.00004 0.00003 -0.00001 0.00001 0.00001 -0.00004 -0.00002 -0.00001 -0.00000 0.00001 0.00003 -0.00002 -0.00000 -0.00003 -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 -0.00001 0.00002 -0.00001 0.00001 -0.00004 0.00004 0.00002 -0.00001 -0.00001 -0.00003 0.00001 -0.00000 -0.00002 -0.00003 0.00001 0.00005 -0.00000 -0.00004 -0.00001 0.00003 0.00000 -0.00001 0.00003 -0.00001 -0.00000 0.00002 -0.00002 0.00003 -0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00017 0.00015 0.00008 0.00007 -0.00010 -0.00012 -0.00002 -0.00004 -0.00011 -0.00010 0.00012 0.00011 0.00007 0.00010 0.00009 0.00006 -0.00005 -0.00003 0.00059 0.00057 0.00061 0.00057 0.00055 0.00059 0.00010 -0.00013 0.00002 -0.00010 0.00004 -0.00013 0.00001 -0.00013 -0.00010 -0.00015 -0.00012 -0.00008 -0.00005 0.00010 0.00018 -0.00004 0.00005 -0.00008 -0.00007 0.00005 0.00006 0.00003 0.00002 -0.00005 -0.00006 -0.00006 -0.00004 -0.00007 -0.00005 -0.00003 -0.00000 -0.00002 0.00000 0.00004 0.00002 0.00002 -0.00000 0.00009 0.00007 0.00007 0.00004 -0.00009 -0.00006 -0.00006 -0.00003 -0.00005 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00002 0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00004 -0.00003 0.00004 0.00003 -0.00001 0.00001 0.00001 -0.00004 -0.00002 -0.00001 -0.00000 0.00001 0.00003 -0.00002 -0.00000 -0.00003 -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 -0.00001 0.00002 -0.00001 0.00001 -0.00004 0.00004 0.00002 -0.00001 -0.00001 -0.00003 0.00001 -0.00000 -0.00002 -0.00003 0.00001 0.00005 -0.00000 -0.00004 -0.00001 0.00003 0.00000 -0.00001 0.00003 -0.00001 -0.00000 0.00002 -0.00002 0.00003 -0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00017 0.00015 0.00008 0.00007 -0.00010 -0.00012 -0.00002 -0.00004 -0.00011 -0.00010 0.00012 0.00011 0.00007 0.00010 0.00009 0.00006 -0.00005 -0.00003 0.00059 0.00057 0.00061 0.00057 0.00055 0.00059 0.00010 -0.00013 0.00002 -0.00010 0.00004 -0.00013 0.00001 -0.00013 -0.00010 -0.00015 -0.00012 -0.00008 -0.00005 0.00010 0.00018 -0.00004 0.00005 -0.00008 -0.00007 0.00005 0.00006 0.00003 0.00002 -0.00005 -0.00006 -0.00006 -0.00004 -0.00007 -0.00005 -0.00003 -0.00000 -0.00002 0.00000 0.00004 0.00002 0.00002 -0.00000 0.00009 0.00007 0.00007 0.00004 -0.00009 -0.00006 -0.00006 -0.00003 -0.00005 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00002 0.00001 0.00000 -0.00003 0.00002 -0.00001 2.03728 2.60248 2.55562 2.59180 3.03863 2.52395 2.73141 2.45629 3.10788 3.10758 2.28826 2.05719 2.06256 2.06310 2.62568 2.62452 2.62289 2.53491 2.62041 2.54422 2.61415 2.52957 2.61371 2.53002 2.52506 2.62834 2.62486 2.61822 2.54242 2.62434 2.53552 2.61418 2.53137 2.61175 2.53126 2.52674 2.30706 2.12659 1.84949 1.84905 2.28343 2.15042 1.92316 2.25195 2.10805 1.87702 1.92602 1.91793 2.00748 1.88998 1.90123 1.88869 1.85436 1.87753 1.92584 1.92887 1.90978 1.90959 1.91184 2.13762 2.14863 1.99690 2.15655 2.10859 2.01805 2.16509 2.09646 2.02162 2.08822 2.11144 2.08352 2.08133 2.11373 2.08812 2.07825 2.10271 2.10222 2.07514 2.21449 1.99354 2.16762 2.09321 2.02235 2.15645 2.11485 2.01181 2.08142 2.11440 2.08736 2.09101 2.10886 2.08327 2.07618 2.10323 2.10376 3.13908 -0.02807 0.00793 3.12397 -3.13707 0.01214 -0.00458 -3.13856 -0.00888 -3.12736 -0.23179 1.92091 -2.29147 2.88042 -1.25006 0.82074 -0.00087 3.13384 -3.11663 -1.03438 1.08281 0.03328 2.11553 -2.05047 0.00612 -1.81486 1.31751 2.25455 -0.89627 0.24562 -2.90520 2.90807 -0.22714 -1.21355 1.93443 0.81747 -2.31773 3.14013 -0.00080 0.00703 -3.13390 -3.14085 -0.00506 -0.00781 3.12798 -0.00247 3.13977 3.13849 -0.00245 0.00397 3.14145 -3.13205 0.00543 -0.00192 -3.13982 3.13902 0.00113 0.00123 3.13912 -3.13631 0.00158 -3.11982 0.02591 0.01617 -3.12129 3.11617 -0.03807 -0.01929 3.10966 -0.00479 3.13848 3.13283 -0.00709 0.01116 -3.14118 -3.11847 0.01238 -0.00477 -3.14117 3.13518 -0.00122 0.00175 3.13815 -3.12926 0.00714 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001264 0.000219 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.256290e-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 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 3 3 4 4 5 7 7 7 8 8 8 12 12 13 13 14 14 15 15 17 17 19 23 23 24 24 25 25 26 26 28 28 30 2 3 4 6 7 5 8 6 12 23 34 9 10 11 13 14 15 16 17 18 19 20 19 21 22 24 25 26 27 28 29 30 31 30 32 33 1.0781 1.3772 1.3524 1.3715 1.608 1.3356 1.4454 1.2998 1.6446 1.6445 1.2109 1.0886 1.0915 1.0917 1.3894 1.3888 1.388 1.3414 1.3867 1.3463 1.3833 1.3386 1.3831 1.3388 1.3362 1.3909 1.389 1.3855 1.3454 1.3887 1.3417 1.3834 1.3395 1.3821 1.3395 1.3371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 23 4 4 4 9 9 10 7 7 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 7 7 24 23 23 26 23 23 28 24 24 30 25 25 30 26 26 28 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 23 23 23 24 24 24 25 25 25 26 26 26 28 28 28 30 30 30 3 4 4 6 7 7 5 8 8 6 5 12 23 34 23 34 34 9 10 11 10 11 11 13 14 14 15 16 16 17 18 18 19 20 20 19 21 21 17 22 22 24 25 25 26 27 27 28 29 29 30 31 31 30 32 32 28 33 33 132.1853 121.8437 105.9684 105.9424 130.8332 123.2081 110.1877 129.0275 120.7834 107.5468 110.3523 109.8896 115.0214 108.2894 108.9319 108.211 106.2474 107.5766 110.3428 110.5144 109.4223 109.4121 109.5389 122.4773 123.1078 114.413 123.5624 120.8118 115.6258 124.0506 120.1193 115.8293 119.6462 120.9762 119.3775 119.2519 121.1076 119.6401 119.0744 120.4767 120.4486 118.898 126.8799 114.2212 124.1958 119.9317 115.872 123.5553 121.1738 115.2672 119.2568 121.1462 119.597 119.8066 120.8285 119.3622 118.9557 120.5068 120.5369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 3 3 23 23 34 34 3 3 12 12 34 34 7 7 14 14 7 7 13 13 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 7 7 25 25 7 7 24 24 23 23 27 27 23 23 29 29 24 24 31 31 25 25 32 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 12 12 23 23 23 23 23 23 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 30 30 30 30 30 30 30 6 7 6 7 5 8 5 8 5 5 12 23 34 12 23 34 6 6 9 10 11 9 10 11 3 13 14 13 14 13 14 24 25 24 25 24 25 15 16 15 16 17 18 17 18 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 22 26 27 26 27 28 29 28 29 30 31 30 31 30 32 30 32 28 33 28 33 26 33 26 179.8468 -1.6169 0.45 178.9862 -179.7351 0.702 -0.2613 -179.8241 -0.5023 -179.1787 -13.2876 110.0539 -131.2959 165.0302 -71.6283 47.0219 -0.0469 179.5578 -178.6036 -59.2984 62.0054 1.874 121.1793 -117.517 0.3449 -103.9764 75.4866 129.1822 -51.3548 14.0805 -166.4566 166.6275 -13.0081 -69.523 110.8414 46.8422 -132.7934 179.9108 -0.056 0.4048 -179.562 -179.953 -0.286 -0.4506 179.2164 -0.1432 179.8946 179.8252 -0.1371 0.2308 179.9937 -179.4492 0.3137 -0.1086 -179.8981 179.8543 0.0648 0.0677 179.8572 -179.6987 0.0908 -178.7577 1.4804 0.9227 -178.8392 178.5482 -2.1777 -1.102 178.1721 -0.2716 179.8224 179.4991 -0.407 0.6381 -179.9767 -178.6751 0.7102 -0.2735 -179.9778 179.634 -0.0703 0.1001 179.8042 -179.2942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.078081 0.000000 1.377167 2.247862 0.000000 1.352398 2.128315 2.179525 0.000000 2.204421 3.221890 2.193316 1.335599 0.000000 2.194383 3.259455 1.371536 2.126048 1.299804 0.000000 2.716237 3.180189 1.607954 3.765264 3.726494 2.623414 0.000000 2.525862 2.838946 3.600605 1.445405 2.418479 3.498980 5.154113 0.000000 3.354892 3.849093 4.189719 2.055390 2.460402 3.727908 5.794195 1.088622 0.000000 2.866441 2.923005 4.041445 2.092211 3.141939 4.114262 5.507418 1.091461 1.779494 0.000000 2.884619 2.961919 4.047892 2.094540 3.123154 4.100919 5.510807 1.091741 1.779610 1.783322 0.000000 3.122992 3.022883 2.662632 4.429479 4.816677 3.956753 1.644615 5.615665 6.462164 5.846150 5.745058 0.000000 4.007961 3.829827 3.625812 5.246159 5.640213 4.812663 2.662572 6.351141 7.202574 6.700612 6.268289 1.389432 0.000000 3.450965 3.001854 3.385567 4.792939 5.420863 4.740619 2.669998 5.790939 6.735997 5.765955 5.946598 1.388844 2.335496 0.000000 4.944317 4.498733 4.827221 6.204385 6.784419 6.075156 3.963918 7.136581 8.073393 7.388992 6.919615 2.447309 1.387977 2.732942 0.000000 4.476372 4.541624 3.884698 5.529708 5.690162 4.800296 2.968979 6.686342 7.411023 7.222522 6.559683 2.374731 1.341434 3.586942 2.310070 0.000000 4.497209 3.806200 4.647457 5.819643 6.600466 6.018156 3.970997 6.633854 7.652428 6.536329 6.625285 2.451202 2.742021 1.386662 2.384578 4.081290 0.000000 3.392512 3.013863 3.400744 4.604680 5.222767 4.635628 2.970413 5.545417 6.444733 5.327862 5.908832 2.370256 3.586955 1.346339 4.077619 4.735714 2.315655 0.000000 5.155502 4.492187 5.253390 6.460189 7.210919 6.597716 4.485335 7.268035 8.282253 7.317256 7.088277 2.840729 2.395747 2.389610 1.383345 3.584932 1.383119 3.587085 0.000000 5.999461 5.582047 5.873716 7.175505 7.717127 7.025414 5.032611 8.052411 8.958541 8.393875 7.707464 3.661915 2.372932 4.071520 1.338593 2.657807 3.605223 5.416099 2.349949 0.000000 5.255646 4.447463 5.576287 6.503988 7.390933 6.923445 5.040470 7.149761 8.192491 6.853829 7.174757 3.665119 4.080806 2.373520 3.607513 5.420009 1.338827 2.665764 2.353095 4.702617 0.000000 6.330415 5.563699 6.544082 7.597043 8.433336 7.887970 5.821529 8.271449 9.316480 8.260330 7.995512 4.176926 3.620615 3.615754 2.360946 4.670982 2.360417 4.676049 1.336198 2.717753 2.722401 0.000000 3.825777 4.268553 2.743473 4.756673 4.569308 3.433721 1.644482 6.124280 6.688483 6.293938 6.679460 2.676568 3.827340 3.183934 4.980834 4.252435 4.496088 2.977180 5.257693 6.116437 5.321794 6.546914 0.000000 5.120722 5.485951 4.004764 6.099186 5.861221 4.652977 2.617137 7.482579 8.048931 7.668259 7.987231 3.271244 4.121066 3.787125 5.158900 4.437412 4.891641 3.779929 5.490031 6.168186 5.721002 6.698554 1.390851 0.000000 4.066025 4.540174 3.190125 4.778126 4.559198 3.628190 2.715767 6.028576 6.505732 6.029650 6.762154 3.735582 5.026464 3.880634 6.105545 5.554453 5.183381 3.171986 6.173793 7.319597 5.745348 7.420909 1.389018 2.334313 0.000000 6.266879 6.626101 5.184876 7.174513 6.876828 5.705113 3.933412 8.524897 9.042468 8.618547 9.121418 4.552844 5.418200 4.831731 6.341594 5.770081 5.838256 4.588922 6.528635 7.342016 6.465143 7.649307 2.453601 1.385504 2.742124 0.000000 5.561284 5.858836 4.445576 6.619379 6.417614 5.172213 2.870141 8.016294 8.626353 8.308940 8.368569 3.163230 3.554555 3.921747 4.521977 3.651967 4.823166 4.345131 5.082229 5.324746 5.821749 6.233377 2.368950 1.345393 3.583974 2.314412 0.000000 5.420948 5.851399 4.570672 6.066877 5.781859 4.885485 3.999419 7.254762 7.671019 7.168129 8.048341 4.904091 6.149583 4.907666 7.149736 6.684875 6.091385 4.092351 7.126613 8.353487 6.489128 8.304151 2.447542 2.729608 1.388747 2.382242 4.073395 0.000000 3.390385 3.911561 2.841619 3.863973 3.732674 3.125646 3.075385 4.970788 5.401614 4.874034 5.807580 4.093038 5.443766 4.113960 6.501882 6.019589 5.413794 3.216160 6.491846 7.752598 5.872521 7.725074 2.378880 3.589165 1.341739 4.080972 4.737397 2.306421 0.000000 6.394838 6.784351 5.417877 7.161453 6.843022 5.803114 4.485439 8.425372 8.874962 8.398690 9.149516 5.245427 6.319583 5.320830 7.256947 6.780660 6.387365 4.725752 7.288559 8.367616 6.825917 8.412032 2.843845 2.388880 2.397265 1.383364 3.585995 1.382078 3.582486 0.000000 7.468065 7.787981 6.360002 8.418365 8.103414 6.888139 4.982731 9.788569 10.317246 9.909907 10.337875 5.422284 6.056910 5.723316 6.852007 6.309838 6.553096 5.641216 7.079866 7.702818 7.171083 8.090902 3.668154 2.373580 4.081623 1.339547 2.666211 3.605878 5.420316 2.353411 0.000000 6.023904 6.449156 5.353353 6.477996 6.193917 5.510520 5.087867 7.503535 7.827009 7.283072 8.399747 5.997278 7.307633 5.848556 8.274869 7.895461 6.991396 4.826612 8.137864 9.522539 7.210719 9.276514 3.661720 4.069037 2.372642 3.604225 5.412728 1.339484 2.648694 2.349429 4.702339 0.000000 7.669464 8.042844 6.722936 8.386560 8.037127 7.038471 5.822186 9.607102 10.016270 9.520826 10.376312 6.533195 7.578459 6.516004 8.448279 8.043434 7.489075 5.853416 8.409442 9.537650 7.797169 9.460624 4.180932 3.616173 3.622982 2.362087 4.676485 2.361318 4.667532 1.337090 2.723754 2.718289 0.000000 3.511680 4.078071 2.296488 4.377341 4.090719 2.888365 1.210905 5.785953 6.314654 6.310192 6.061319 2.327184 2.783795 3.607764 4.167197 2.518778 4.770408 4.116174 4.996218 4.989403 5.957548 6.303518 2.298889 2.819370 3.503684 4.154515 2.661982 4.653825 4.007306 4.920873 5.009079 5.814768 6.221470 0.000000 0.1831858 0.1300719 0.0974105 1 -1762.13203037 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 5.98D-14 1.00D-09 XBig12= 1.09D+02 2.60D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 5.98D-14 1.00D-09 XBig12= 1.67D+01 5.52D-01. 102 vectors produced by pass 2 Test12= 5.98D-14 1.00D-09 XBig12= 4.54D-01 5.76D-02. 102 vectors produced by pass 3 Test12= 5.98D-14 1.00D-09 XBig12= 1.18D-02 8.66D-03. 102 vectors produced by pass 4 Test12= 5.98D-14 1.00D-09 XBig12= 1.74D-04 1.21D-03. 102 vectors produced by pass 5 Test12= 5.98D-14 1.00D-09 XBig12= 1.39D-06 1.13D-04. 102 vectors produced by pass 6 Test12= 5.98D-14 1.00D-09 XBig12= 1.06D-08 8.86D-06. 89 vectors produced by pass 7 Test12= 5.98D-14 1.00D-09 XBig12= 8.62D-11 6.96D-07. 16 vectors produced by pass 8 Test12= 5.98D-14 1.00D-09 XBig12= 6.32D-13 5.29D-08. 3 vectors produced by pass 9 Test12= 5.98D-14 1.00D-09 XBig12= 3.93D-15 3.90D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 822 with 105 vectors. Isotropic polarizability for W= 0.000000 235.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 102 103 104 105 106 107 108 109 110 111 O O O O O V V V V V -0.291887 -0.290714 -0.284042 -0.281789 -0.262751 0.067995 0.076254 0.084584 0.085973 0.092344 1.867090 1.888415 1.972523 1.644801 1.437606 0.299277 0.629406 0.842918 1.613988 0.485966 1.756968405804D+03 PT426429.900S Thu Mar 4 04:12:07 2021 -24.80243 -24.79095 -24.78617 -24.78414 -24.78029 -14.47237 -14.43304 -14.38916 -10.36448 -10.35827 -10.35781 -10.35727 -10.35156 -10.35069 -10.34973 -10.34908 -10.34295 -10.34282 -10.29444 -10.26307 -10.25222 -10.24734 -10.22837 -6.74175 -1.33866 -1.33267 -1.32696 -1.32091 -1.32023 -1.31430 -1.30399 -1.30061 -1.29726 -1.29488 -1.15100 -0.96508 -0.95978 -0.95324 -0.84929 -0.83851 -0.83488 -0.83186 -0.82833 -0.79098 -0.72900 -0.71696 -0.71591 -0.71050 -0.66690 -0.65298 -0.64704 -0.64151 -0.63594 -0.63405 -0.62809 -0.62541 -0.59751 -0.59337 -0.59130 -0.58711 -0.58327 -0.57659 -0.57541 -0.55955 -0.55207 -0.55182 -0.54575 -0.53969 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0.39013 0.39760 0.40131 0.40234 0.40378 0.41141 0.41652 0.41889 0.42742 0.43034 0.43315 0.43647 0.43881 0.44116 0.44444 0.44878 0.44911 0.45506 0.45715 0.45991 0.46172 0.46524 0.46755 0.47054 0.47321 0.47847 0.48143 0.48311 0.48950 0.49627 0.49923 0.49994 0.50593 0.50811 0.50943 0.51211 0.51771 0.52067 0.52302 0.52637 0.52910 0.53422 0.54266 0.54483 0.54525 0.54842 0.55023 0.55411 0.56171 0.56406 0.57449 0.57815 0.57978 0.58471 0.59325 0.59513 0.59959 0.60701 0.61072 0.61789 0.61958 0.63138 0.63265 0.63680 0.63801 0.64641 0.65147 0.66139 0.66508 0.66556 0.67801 0.68414 0.69321 0.69856 0.70263 0.71488 0.72115 0.72300 0.72698 0.73198 0.74119 0.75262 0.76390 0.76837 0.77246 0.77479 0.78478 0.78741 0.79387 0.79843 0.81049 0.81712 0.82127 0.82661 0.82883 0.83154 0.83949 0.84239 0.85309 0.86466 0.87077 0.87658 0.88541 0.89161 0.90091 0.90463 0.91197 0.92288 0.92974 0.93587 0.96308 0.96902 0.97287 0.98033 0.99212 0.99255 1.00619 1.01027 1.02223 1.02598 1.03360 1.04508 1.05781 1.05936 1.06652 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0|6D+1|6D-1|6D+2|6D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|27 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|29 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|30 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|31 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|32 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|33 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|34 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10435 0.88462 0.20649 0.24162 0.19630 0.75247 0.47576 0.52912 0.47602 0.45622 0.19038 0.19044 0.32837 0.26115 0.07209 0.06618 0.08201 0.01028 0.01143 0.01377 0.01497 0.02401 0.27061 0.48723 0.04361 -0.06628 0.01083 0.00740 0.00774 1.10458 0.88453 0.20345 0.23608 0.18429 0.76405 0.48169 0.53489 0.45213 0.51397 0.19598 0.20196 0.32795 0.35593 0.12066 0.03371 0.12778 0.01050 0.01342 0.01303 0.02398 0.01735 1.09536 0.89597 0.26216 0.24806 0.28184 0.86504 0.60272 0.57967 0.63829 0.61204 0.34312 0.29111 0.47096 -0.31389 -0.10428 -0.07759 -0.07241 0.00802 0.00688 0.00940 0.01400 0.01424 1.09592 0.89544 0.27430 0.21078 0.24990 0.92968 0.61577 0.50808 0.56920 0.79869 0.34669 0.12775 0.40373 -0.28507 0.06330 0.04140 0.04468 0.00727 0.00704 0.01428 0.00966 0.02086 1.09580 0.89549 0.24663 0.28010 0.22192 0.91043 0.56646 0.62535 0.51977 0.80419 0.30567 0.32864 0.36914 0.04506 -0.03351 -0.01536 -0.00410 0.00688 0.00551 0.00996 0.01297 0.01135 1.13182 0.85490 0.15372 0.17805 0.16702 0.60020 0.36623 0.40232 0.38786 0.11701 0.07505 0.17587 0.13795 -0.18608 -0.08607 -0.10197 -0.13661 0.01971 0.01908 0.02938 0.01898 0.02466 1.10432 0.88496 0.22923 0.18485 0.22577 0.73844 0.54186 0.46278 0.53596 0.47887 0.34558 0.15350 0.32915 0.06718 0.01516 -0.01930 0.01724 0.00691 0.00968 0.01808 0.01641 0.00917 0.27059 0.46879 0.04036 0.00273 0.01169 0.00314 0.00702 0.27185 0.48000 0.04639 -0.00523 0.00515 0.00632 0.01024 0.27193 0.48085 0.04695 -0.00646 0.00900 0.00451 0.00817 1.10448 0.88460 0.24172 0.18706 0.20276 0.75499 0.55432 0.45335 0.47901 0.47933 0.23408 0.30898 0.21471 -0.50142 -0.56542 -0.39905 -0.38987 0.01079 0.01498 0.00940 0.01131 0.01041 1.10458 0.88470 0.24763 0.18491 0.18269 0.75717 0.54610 0.46727 0.45900 0.41532 0.16715 0.22197 0.12450 0.39528 0.58458 0.13759 0.05600 0.03466 0.02931 0.02594 0.02378 0.02255 1.10458 0.88466 0.19377 0.21371 0.20889 0.75538 0.46576 0.50731 0.49574 0.43027 0.05553 0.30089 0.17443 -0.15070 0.52593 -0.05468 -0.02764 0.02677 0.03957 0.01514 0.02366 0.02956 1.10447 0.88479 0.20152 0.21739 0.20669 0.75390 0.47868 0.52153 0.49616 0.35339 -0.00548 0.28815 0.14759 0.09924 0.13442 0.14007 0.12070 0.02801 0.03412 0.01603 0.02661 0.02599 1.07786 0.91678 0.43243 0.38663 0.35667 1.08325 0.84631 0.77521 0.72970 0.90722 0.63697 0.55894 0.49939 -0.05231 -0.02812 -0.00489 -0.00122 0.00152 0.00072 0.00216 0.00060 0.00041 1.10446 0.88479 0.24894 0.19328 0.18384 0.75326 0.54891 0.48599 0.46186 0.35642 0.18794 0.18354 0.05829 0.11680 0.22226 0.03268 0.05506 0.03069 0.03193 0.02399 0.02059 0.02370 1.07786 0.91676 0.36930 0.41748 0.38908 1.08200 0.74780 0.82225 0.77968 0.91549 0.52985 0.61897 0.55824 -0.08764 -0.02034 -0.02205 -0.01133 0.00080 0.00196 0.00059 0.00097 0.00098 1.10446 0.88481 0.18169 0.21183 0.23257 0.75438 0.45014 0.51367 0.53548 0.35791 -0.02872 0.26457 0.23110 -0.58675 0.00554 0.05111 0.08183 0.02398 0.03443 0.01277 0.03026 0.03113 1.07786 0.91680 0.36289 0.42078 0.39158 1.08375 0.74011 0.82857 0.78383 0.90423 0.50711 0.61761 0.56284 0.00673 -0.01362 -0.00427 -0.00680 0.00082 0.00204 0.00056 0.00109 0.00100 1.07786 0.91680 0.42975 0.38623 0.35929 1.08359 0.84336 0.77503 0.73384 0.90481 0.63006 0.55525 0.50419 0.00428 -0.01069 -0.00502 -0.00447 0.00149 0.00077 0.00218 0.00062 0.00044 1.07786 0.91680 0.33806 0.41258 0.42457 1.08419 0.70157 0.81614 0.83514 0.90113 0.46180 0.60115 0.62119 0.01917 -0.00739 -0.00135 -0.00454 0.00074 0.00122 0.00023 0.00170 0.00168 1.10448 0.88463 0.20249 0.21075 0.21752 0.75654 0.47795 0.49470 0.51490 0.48621 0.25645 0.23261 0.25107 -0.80301 -0.47189 -0.59275 -0.35748 0.01105 0.01157 0.01119 0.01363 0.00939 1.10458 0.88470 0.17888 0.22781 0.20930 0.75722 0.45473 0.52147 0.49577 0.41842 0.13245 0.20985 0.18107 0.28973 0.12124 0.00602 0.74636 0.02663 0.02502 0.02538 0.02788 0.02971 1.10458 0.88470 0.21763 0.17465 0.22314 0.75747 0.51005 0.44529 0.51627 0.41584 0.21222 0.08751 0.22451 0.20009 0.16582 0.13911 -0.01606 0.02643 0.01881 0.02694 0.02978 0.03385 1.10446 0.88480 0.21693 0.17930 0.22990 0.75367 0.51311 0.45377 0.53116 0.35120 0.20345 -0.00022 0.21678 0.08197 0.10862 0.01567 0.26592 0.02369 0.01809 0.02934 0.03085 0.02875 1.07786 0.91678 0.35900 0.41170 0.40513 1.08284 0.73270 0.81406 0.80362 0.90798 0.50930 0.60235 0.59320 -0.06665 -0.00617 -0.01926 -0.01663 0.00070 0.00154 0.00063 0.00117 0.00128 1.10447 0.88479 0.18323 0.22604 0.21640 0.75396 0.46333 0.52284 0.51087 0.35381 0.06676 0.19605 0.16768 0.39412 0.03860 0.22295 0.06306 0.02623 0.02767 0.02156 0.02824 0.02671 1.07786 0.91677 0.40484 0.34776 0.42344 1.08270 0.80375 0.71558 0.83161 0.91044 0.58953 0.48563 0.62532 -0.08366 -0.01892 -0.00845 -0.03056 0.00073 0.00040 0.00110 0.00143 0.00175 1.10445 0.88482 0.22359 0.22046 0.18230 0.75434 0.52380 0.51566 0.46085 0.35788 0.22280 0.17256 0.07285 -0.52633 0.05372 0.12063 -0.00219 0.03123 0.02652 0.02988 0.02458 0.02012 1.07786 0.91680 0.40764 0.34881 0.41887 1.08358 0.80850 0.71776 0.82617 0.90432 0.59320 0.48514 0.61192 0.01036 -0.00472 -0.00939 -0.00667 0.00070 0.00045 0.00122 0.00144 0.00166 1.07786 0.91680 0.36107 0.41391 0.40036 1.08361 0.73653 0.81828 0.79753 0.90415 0.50827 0.60431 0.57831 0.00817 -0.00445 -0.00531 -0.00752 0.00072 0.00167 0.00067 0.00118 0.00123 1.07786 0.91681 0.41527 0.40416 0.35584 1.08409 0.82055 0.80355 0.72864 0.90095 0.60531 0.58423 0.49694 0.02029 -0.00446 -0.00581 -0.00345 0.00160 0.00126 0.00169 0.00041 0.00058 0.26393 0.52085 0.28880 0.14765 0.00210 0.00538 0.00480 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C H C N N N B C H H H C C C C F C F C F F F C C C C F C F C F F F H -0.588039 0.238873 -0.801918 0.329298 0.050633 -0.208323 0.650933 -0.355775 0.195689 0.185287 0.185041 1.699493 -1.072657 -0.218531 -0.273967 -0.126216 -0.209223 -0.088689 0.621818 -0.185504 -0.189664 -0.203662 2.078022 -1.074214 -0.398625 -0.241229 -0.113106 -0.499368 -0.079038 0.525470 -0.195619 -0.197361 -0.206319 -0.233509 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 8 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C C N N N B C C C C C F C F C F F F C C C C F C F C F F F -0.349165 -0.801918 0.329298 0.050633 -0.208323 0.417424 0.210242 1.699493 -1.072657 -0.218531 -0.273967 -0.126216 -0.209223 -0.088689 0.621818 -0.185504 -0.189664 -0.203662 2.078022 -1.074214 -0.398625 -0.241229 -0.113106 -0.499368 -0.079038 0.525470 -0.195619 -0.197361 -0.206319 -1.00000 256.193 -1.911 231.754 -11.382 -17.389 218.407 247.056 -6.777 232.759 -12.640 3.992 221.090 -0.7615 -0.0009 -0.0008 -0.0007 10.0114 13.5461 25.9658 29.7635 36.8210 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.0800 29.6885 36.4409 37.3359 49.9512 68.4011 92.8241 106.3834 117.2211 133.8513 138.3510 151.3221 157.4480 175.7708 178.2717 187.1839 208.0903 228.7332 242.5448 282.3289 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