Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 26-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 38 38 99 100 433 (5D, 7F) def2SVP 108 108 C1[X(C14H11BF6N3O3)] C1[X(C14H11BF6N3O3)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 382.96951919999987 0 2 AuxInfo=1/0/N:3,2,4,1,5,22,20,21,31,32,12,36,37,38,33,34,35,18,19,6,23;13,27,16,24,25,26/E:(2,3)(4,5)(7,8)(9,10)(12,13,14,15,16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,18.2,19.2,21.1;1.3,3.3,4.3,5.1/rA:38nC3C3C3C3C3NHHHHHBC3HHC3HN2N2C3C3C3O1C3O1OCHHHCCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;;s13;s13;s13;s16;s12;s12;s18;s19;s20s21;s22;s16;s24;s24;s26;s27;s27;s27;s20;s21;s32;s32;s32;s31;s31;s31;/rC:3.0354,-1.4917,.7175;4.3371,-1.9461,.599;5.3241,-1.0671,.1535;4.9768,.2467,-.1607;3.6587,.6449,-.0229;2.7182,-.2183,.4093;6.3576,-1.4039,.0514;2.1934,-2.1005,1.0559;4.569,-2.9802,.854;5.7195,.9634,-.5114;3.2889,1.649,-.2439;1.2507,.2481,.5309;.729,-.4184,-2.1355;1.201,-1.3586,-1.841;1.3664,.4443,-2.34;-.5942,-.3452,-2.2971;-1.0871,.5739,-2.6231;.3428,-.6943,1.0576;.9891,1.5879,.1706;-.8889,-.2965,1.1017;-.2584,1.9333,.2347;-1.3426,1.0395,.677;-2.5262,1.3903,.7142;-1.512,-1.5012,-2.1106;-2.638,-1.5349,-2.5305;-.9381,-2.51,-1.4408;-1.7396,-3.6621,-1.2348;-2.6625,-3.3986,-.7019;-2.0023,-4.1308,-2.1946;-1.1381,-4.3468,-.6272;-1.9476,-1.2518,1.6479;-.6509,3.3392,-.2137;-1.292,4.005,.7432;-1.4436,3.2816,-1.2881;.4239,4.0505,-.549;-1.4236,-2.448,1.9129;-2.4774,-.784,2.7778;-2.9378,-1.4365,.7725; /usr/local/CompChem/Gaussian/g16/g16 Output=6_adduct_COOMe.log chk=6_adduct_COOMe.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 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 12 12 12 12 12 14 1 1 1 1 1 11 12 1 1 12 1 14 14 12 12 12 16 12 16 16 12 1 1 1 12 12 19 19 19 19 19 19 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 0 0 0 0 0 2 1 1 1 1 1 3 0 1 1 0 1 2 2 0 0 0 0 0 0 0 0 1 1 1 0 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) 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 R37 R38 R39 1 1 1 2 2 3 3 4 4 5 5 6 12 12 13 13 13 16 16 18 19 20 20 21 21 22 24 24 26 27 27 27 28 31 31 31 32 32 32 2 6 8 3 9 4 7 5 10 6 11 12 18 19 14 15 16 17 24 20 21 22 31 22 32 23 25 26 27 28 29 30 38 36 37 38 33 34 35 1.3838 1.348 1.0928 1.3948 1.09 1.3948 1.0917 1.3838 1.09 1.3477 1.0927 1.5446 1.4106 1.4119 1.0925 1.0919 1.3351 1.0927 1.4877 1.2951 1.296 1.4735 1.527 1.4731 1.5269 1.235 1.2022 1.34 1.4186 1.0977 1.0999 1.0954 2.4698 1.3326 1.3328 1.3345 1.3303 1.3364 1.3318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A60 A61 A62 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 18 14 14 15 13 13 17 12 12 18 18 22 19 19 22 20 20 21 16 16 25 24 26 26 26 28 28 29 27 20 20 20 36 36 37 21 21 21 33 33 34 28 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 16 16 16 18 19 20 20 20 21 21 21 22 22 22 24 24 24 26 27 27 27 27 27 27 28 31 31 31 31 31 31 32 32 32 32 32 32 38 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 12 12 18 19 19 15 16 16 17 24 24 20 21 22 31 31 22 32 32 21 23 23 25 26 26 27 28 29 30 29 30 30 38 36 37 38 37 38 38 33 34 35 34 35 35 31 120.7968 124.6345 114.5687 119.0814 119.4514 121.4672 119.3001 120.3533 120.3466 119.0618 121.4765 119.4617 120.8242 124.5208 114.655 120.9357 119.3916 119.664 116.0519 116.2623 127.5892 118.5759 120.529 120.8323 121.9578 123.6183 114.3746 114.8121 114.752 124.1617 118.6492 117.1807 124.1619 118.5748 117.236 114.2098 122.9551 122.8191 123.7661 112.5444 123.6816 116.2332 110.5266 110.7477 106.1366 108.9698 110.0291 110.4114 125.0431 111.1037 111.057 111.4968 107.6239 107.338 108.0412 111.9263 110.4155 110.9907 108.3023 107.624 107.4137 114.7587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 5 5 6 19 6 18 14 14 15 15 13 13 17 17 12 12 12 12 18 18 31 31 18 18 18 22 22 22 19 19 32 32 19 19 19 22 22 22 16 25 24 24 24 26 29 30 27 20 36 37 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 13 13 13 13 16 16 16 16 18 18 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 24 24 26 26 26 27 27 27 28 31 31 31 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 18 18 19 19 16 16 16 16 24 24 24 24 20 20 21 21 22 22 22 22 31 31 31 31 31 31 22 22 22 22 32 32 32 32 32 32 26 26 27 27 27 28 28 28 38 38 38 38 3 9 3 9 5 12 5 12 4 7 4 7 5 10 5 10 6 11 6 11 1 12 1 12 18 19 18 19 20 20 21 21 17 24 17 24 25 26 25 26 22 31 22 32 21 23 21 23 36 37 38 36 37 38 20 23 20 23 33 34 35 33 34 35 27 27 28 29 30 38 38 38 31 28 28 28 -0.036 -179.9892 179.9566 0.0034 0.0528 178.9799 -179.9405 -1.0134 0.0342 -179.942 179.9864 0.0102 -0.0483 179.9711 179.9279 -0.0527 0.0651 -179.9465 -179.954 0.0345 -0.0676 -178.9918 179.9428 1.0186 4.3054 -178.9936 -176.7537 -0.0527 -177.4994 6.2347 177.4827 -6.2582 -177.9303 -0.627 -0.8538 176.4495 -162.7996 16.2116 14.6886 -166.3002 -1.4966 179.586 1.5455 -176.4997 -2.2862 179.1343 176.6459 -1.9336 -5.0364 114.7221 -124.7269 175.9705 -64.271 56.28 2.2563 -179.162 -179.6744 -1.0927 -123.8821 115.3855 -3.6158 57.9371 -62.7953 178.2033 -179.1638 -0.1516 -57.3568 63.5081 -176.6345 -24.6553 -146.5726 92.2402 -46.4028 93.5765 -28.3176 -144.1197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 460 A 433 A 752 460 2716.7317382676 38 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 52 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00152 0.00229 0.00360 0.00611 0.00729 0.00968 0.01046 0.01423 0.01613 0.01777 0.01793 0.02036 0.02157 0.02193 0.02223 0.02240 0.02288 0.02322 0.02363 0.02383 0.02542 0.02942 0.03086 0.03202 0.03623 0.03741 0.03950 0.04345 0.05699 0.07784 0.08435 0.09426 0.10599 0.10692 0.11288 0.11994 0.12563 0.14553 0.14995 0.15558 0.15692 0.15739 0.15988 0.16000 0.16005 0.16027 0.16880 0.19835 0.20545 0.21999 0.22008 0.22539 0.23129 0.23585 0.24263 0.24903 0.24930 0.24987 0.25039 0.25123 0.25284 0.25420 0.25697 0.26196 0.27437 0.28590 0.29490 0.30152 0.30309 0.30752 0.33631 0.33672 0.34021 0.34252 0.34317 0.34452 0.34504 0.34612 0.34666 0.34784 0.34810 0.34813 0.34863 0.35543 0.39915 0.42668 0.43345 0.43627 0.43724 0.47065 0.47199 0.48443 0.52336 0.53379 0.55055 0.57292 0.58788 0.58963 0.59082 0.59576 0.60106 0.61037 0.64643 0.70711 0.88692 1.02985 1.68291 -3.81315918e-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 R37 R38 R39 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 A60 A61 A62 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 2.61496 2.54756 2.06458 2.63565 2.05984 2.63580 2.06310 2.61490 2.05985 2.54780 2.06465 2.91910 2.66274 2.66376 2.06518 2.06339 2.51915 2.06402 2.80999 2.45045 2.45313 2.78146 2.88552 2.77890 2.88594 2.33504 2.27179 2.53615 2.67856 2.07486 2.07902 2.07027 4.92360 2.52007 2.51725 2.52110 2.51422 2.52632 2.51720 2.10880 2.17440 1.99998 2.07837 2.08484 2.11997 2.08207 2.10060 2.10052 2.07822 2.12015 2.08481 2.10890 2.17349 2.00079 2.11000 2.08560 2.08755 2.02852 2.02912 2.22551 2.05841 2.11092 2.11383 2.12495 2.16180 1.99533 2.00613 2.00616 2.16842 2.06908 2.04566 2.16768 2.06843 2.04640 1.99212 2.14593 2.14513 2.16335 1.96579 2.15402 2.02684 1.93023 1.93424 1.85331 1.89962 1.91949 1.92689 2.13166 1.93699 1.94074 1.94527 1.87755 1.87265 1.88768 1.95111 1.93316 1.93664 1.88899 1.87934 1.87166 1.83228 -0.00078 3.14116 3.14067 -0.00058 0.00104 3.13410 -3.14042 -0.00736 0.00031 -3.14103 3.14155 0.00021 -0.00010 -3.14150 3.14125 -0.00016 0.00034 -3.14007 -3.14144 0.00134 -0.00081 -3.13386 3.13970 0.00665 0.00809 -3.12506 3.14127 0.00812 -3.10175 0.03029 3.10475 -0.02730 -3.12594 -0.03753 0.02412 3.11253 -2.76741 0.36679 0.32455 -2.82442 -0.01562 3.13341 0.00961 -3.09139 0.00146 3.14100 3.13570 -0.00794 -0.05939 2.02992 -2.14552 3.08912 -1.10476 1.00299 0.00190 -3.13764 3.10338 -0.03617 -2.12647 2.04854 -0.02818 1.05288 -1.05529 -3.13201 3.13094 -0.01799 -0.94272 1.16559 -3.02462 -0.40518 -2.53397 1.63627 -1.10715 1.58933 -0.53455 -2.55532 -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 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 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-0.00018 0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00008 0.00011 0.00002 0.00005 -0.00026 -0.00020 -0.00022 -0.00020 -0.00015 -0.00016 -0.00008 -0.00002 -0.00016 -0.00014 -0.00016 0.00031 0.00029 0.00033 -0.00009 -0.00004 -0.00007 -0.00006 2.61496 2.54757 2.06458 2.63564 2.05984 2.63580 2.06310 2.61490 2.05985 2.54779 2.06465 2.91909 2.66274 2.66376 2.06519 2.06339 2.51915 2.06402 2.80998 2.45045 2.45312 2.78147 2.88552 2.77891 2.88593 2.33504 2.27179 2.53614 2.67855 2.07487 2.07902 2.07027 4.92342 2.52007 2.51726 2.52108 2.51421 2.52635 2.51720 2.10880 2.17440 1.99998 2.07837 2.08484 2.11997 2.08207 2.10060 2.10052 2.07822 2.12015 2.08481 2.10890 2.17349 2.00080 2.11001 2.08561 2.08753 2.02852 2.02911 2.22552 2.05841 2.11092 2.11383 2.12494 2.16181 1.99534 2.00614 2.00615 2.16841 2.06907 2.04569 2.16769 2.06842 2.04640 1.99213 2.14593 2.14513 2.16337 1.96577 2.15402 2.02683 1.93026 1.93425 1.85331 1.89962 1.91948 1.92686 2.13195 1.93700 1.94072 1.94529 1.87753 1.87266 1.88768 1.95113 1.93310 1.93666 1.88897 1.87936 1.87169 1.83221 -0.00079 3.14115 3.14066 -0.00058 0.00105 3.13410 -3.14041 -0.00736 0.00031 -3.14103 3.14155 0.00021 -0.00009 -3.14150 3.14125 -0.00016 0.00034 -3.14007 -3.14143 0.00134 -0.00083 -3.13387 3.13970 0.00666 0.00810 -3.12504 3.14126 0.00812 -3.10167 0.03037 3.10459 -0.02744 -3.12587 -0.03749 0.02419 3.11257 -2.76721 0.36706 0.32473 -2.82419 -0.01554 3.13349 0.00966 -3.09128 0.00131 3.14082 3.13556 -0.00812 -0.05937 2.02991 -2.14554 3.08913 -1.10477 1.00297 0.00198 -3.13753 3.10339 -0.03612 -2.12673 2.04833 -0.02840 1.05268 -1.05544 -3.13218 3.13086 -0.01801 -0.94288 1.16545 -3.02478 -0.40487 -2.53368 1.63659 -1.10724 1.58929 -0.53462 -2.55537 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000004 0.001794 0.000378 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.975028e-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 R37 R38 R39 1 1 1 2 2 3 3 4 4 5 5 6 12 12 13 13 13 16 16 18 19 20 20 21 21 22 24 24 26 27 27 27 28 31 31 31 32 32 32 2 6 8 3 9 4 7 5 10 6 11 12 18 19 14 15 16 17 24 20 21 22 31 22 32 23 25 26 27 28 29 30 38 36 37 38 33 34 35 1.3838 1.3481 1.0925 1.3947 1.09 1.3948 1.0917 1.3837 1.09 1.3482 1.0926 1.5447 1.4091 1.4096 1.0928 1.0919 1.3331 1.0922 1.487 1.2967 1.2981 1.4719 1.527 1.4705 1.5272 1.2356 1.2022 1.3421 1.4174 1.098 1.1002 1.0955 2.6055 1.3336 1.3321 1.3341 1.3305 1.3369 1.332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A60 A61 A62 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 18 14 14 15 13 13 17 12 12 18 18 22 19 19 22 20 20 21 16 16 25 24 26 26 26 28 28 29 27 20 20 20 36 36 37 21 21 21 33 33 34 28 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 16 16 16 18 19 20 20 20 21 21 21 22 22 22 24 24 24 26 27 27 27 27 27 27 28 31 31 31 31 31 31 32 32 32 32 32 32 38 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 12 12 18 19 19 15 16 16 17 24 24 20 21 22 31 31 22 32 32 21 23 23 25 26 26 27 28 29 30 29 30 30 38 36 37 38 37 38 38 33 34 35 34 35 35 31 120.8255 124.5839 114.5907 119.0821 119.4527 121.4652 119.2937 120.3554 120.3509 119.0733 121.4757 119.4511 120.8311 124.532 114.6369 120.8944 119.4962 119.6077 116.2256 116.2599 127.5125 117.9383 120.9466 121.1134 121.7509 123.8622 114.3241 114.9429 114.9446 124.2413 118.5495 117.2079 124.199 118.5125 117.2499 114.1403 122.9526 122.907 123.9506 112.6315 123.4165 116.1296 110.594 110.824 106.1866 108.8403 109.9787 110.4024 122.135 110.9813 111.1962 111.4559 107.5754 107.2948 108.1561 111.7902 110.7622 110.9615 108.2314 107.6785 107.238 104.9821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 5 5 6 19 6 18 14 14 15 15 13 13 17 17 12 12 12 12 18 18 31 31 18 18 18 22 22 22 19 19 32 32 19 19 19 22 22 22 16 25 24 24 24 26 29 30 27 20 36 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 13 13 13 13 16 16 16 16 18 18 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 24 24 26 26 26 27 27 27 28 31 31 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 18 18 19 19 16 16 16 16 24 24 24 24 20 20 21 21 22 22 22 22 31 31 31 31 31 31 22 22 22 22 32 32 32 32 32 32 26 26 27 27 27 28 28 28 38 38 38 3 9 3 9 5 12 5 12 4 7 4 7 5 10 5 10 6 11 6 11 1 12 1 12 18 19 18 19 20 20 21 21 17 24 17 24 25 26 25 26 22 31 22 32 21 23 21 23 36 37 38 36 37 38 20 23 20 23 33 34 35 33 34 35 27 27 28 29 30 38 38 38 31 28 28 -0.0447 179.9753 179.947 -0.033 0.0595 179.5706 -179.933 -0.4219 0.0178 -179.9678 179.9974 0.0117 -0.0055 -179.9947 179.9802 -0.009 0.0194 -179.9126 -179.9912 0.0768 -0.0466 -179.5572 179.8918 0.3812 0.4638 -179.0525 179.9813 0.465 -177.7174 1.7357 177.8888 -1.5642 -179.1035 -2.1505 1.3821 178.3351 -158.5611 21.0158 18.5956 -161.8275 -0.895 179.5313 0.5506 -177.1237 0.0836 179.9661 179.6625 -0.455 -3.4027 116.3057 -122.9294 176.9936 -63.298 57.4669 0.109 -179.7735 177.8103 -2.0722 -121.8379 117.3726 -1.6147 60.3257 -60.4638 -179.4511 179.3899 -1.0306 -54.0141 66.7833 -173.2978 -23.2154 -145.1856 93.7512 -63.4352 91.0621 -30.6275 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0327883708 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 0 0 0 0 382.96951919999987 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0.000000 1.383778 0.000000 2.395055 1.394725 0.000000 2.749796 2.407160 1.394804 0.000000 2.345558 2.749634 2.394988 1.383747 0.000000 1.348112 2.375730 2.753188 2.375877 1.348237 0.000000 3.389385 2.162448 1.091746 2.162471 3.389310 3.844933 0.000000 1.092527 2.196521 3.417552 3.838522 3.293815 2.058354 4.339200 0.000000 2.141565 1.090019 2.172673 3.407083 3.839165 3.354645 2.515451 2.540362 0.000000 3.839329 3.407143 2.172858 1.090025 2.141526 3.354779 2.515629 4.926834 4.328864 0.000000 3.294192 3.838458 3.417261 2.196011 1.092564 2.059019 4.338770 4.117060 4.926784 2.539503 0.000000 2.500845 3.788769 4.297884 3.789827 2.502360 1.544720 5.389627 2.587259 4.642381 4.643848 2.590625 0.000000 5.013239 6.020852 6.314825 5.679522 4.608969 4.230103 7.265730 5.066323 6.793194 6.242127 4.340583 3.483259 0.000000 4.172457 5.080813 5.410204 4.920638 3.981182 3.553153 6.329888 4.278501 5.810234 5.556691 3.945617 3.139975 1.092849 0.000000 5.480232 6.427308 6.509702 5.665774 4.589201 4.495383 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3.274810 3.662387 3.187759 3.571487 3.754400 2.815904 1.298139 2.469680 0.000000 5.065353 6.424877 7.016865 6.426856 5.067798 4.264210 8.108498 4.755201 7.160130 7.163213 4.760562 2.719897 3.618381 4.012798 3.893701 3.409034 3.550085 2.448641 2.448174 1.471888 1.470531 0.000000 6.273611 7.641663 8.252099 7.643929 6.276308 5.499700 9.343657 5.893119 8.345700 8.349314 5.898924 3.955520 4.284308 4.875054 4.512096 3.757639 3.562182 3.564413 3.563984 2.381569 2.379838 1.235650 0.000000 5.754851 6.871938 7.593209 7.325648 6.276694 5.428103 8.545913 5.326414 7.356359 8.105452 6.276378 4.494823 2.489422 2.740099 3.483721 1.486981 2.177622 4.009986 4.761747 3.642533 4.442369 3.863298 4.164644 0.000000 6.840276 7.956192 8.739100 8.516459 7.468900 6.581830 9.678543 6.315533 8.365961 9.305061 7.461682 5.596394 3.562526 3.903776 4.469690 2.377614 2.628054 4.963429 5.841929 4.416452 5.366951 4.596587 4.615758 1.202181 0.000000 4.676195 5.739270 6.582210 6.506786 5.570172 4.592650 7.505884 4.173416 6.126743 7.378222 5.787626 3.896664 2.782336 2.501004 3.866698 2.355444 3.299467 3.294164 4.536442 3.306468 4.523315 3.985259 4.585328 1.342070 2.241310 0.000000 5.173832 6.133075 7.163576 7.334062 6.521508 5.418688 8.013685 4.459986 6.281411 8.278927 6.896213 4.858228 4.191308 3.822689 5.279423 3.666080 4.495181 3.971622 5.710546 4.005552 5.702447 4.953203 5.457046 2.342185 2.642200 1.417435 0.000000 5.772652 6.830869 7.922889 8.067537 7.160855 5.983463 8.812691 4.945046 6.967192 9.037325 7.481339 5.218717 4.750882 4.566006 5.807155 3.996659 4.637142 4.134195 6.025084 3.882311 5.818837 4.825817 5.130840 2.605260 2.567222 2.075930 1.097967 0.000000 5.966686 6.793103 7.768382 7.975566 7.253963 6.241924 8.545424 5.327302 6.882347 8.875258 7.632255 5.787698 4.616625 4.252053 5.699687 4.062857 4.848806 5.012063 6.577944 5.055183 6.581618 5.897708 6.337822 2.700078 2.726731 2.080444 1.100172 1.787759 0.000000 4.465355 5.324276 6.453000 6.794547 6.107585 4.949212 7.255142 3.684586 5.351094 7.789457 6.637279 4.630717 4.634950 4.049258 5.695329 4.370192 5.292887 3.719670 5.694553 4.055917 5.885371 5.218212 5.889847 3.229688 3.704623 2.018686 1.095539 1.796582 1.803034 0.000000 5.079141 6.414097 7.429471 7.313545 6.150526 4.938061 8.462447 4.274948 6.794542 8.268539 6.276998 3.704956 4.892881 4.931297 5.616934 4.359695 4.749679 2.430158 4.341121 1.526952 3.869170 2.559931 2.860268 3.847243 4.260134 3.534494 3.734357 3.219541 4.782294 3.845308 0.000000 6.149498 7.313533 7.431851 6.418440 5.083258 4.938930 8.465172 6.273010 8.267562 6.800519 4.282013 3.705840 3.850713 4.507393 3.372428 4.120648 3.942507 4.341672 2.431068 3.869687 1.527171 2.559541 2.859400 5.270151 6.077152 5.644335 6.905447 6.996786 7.691178 7.220558 5.118648 0.000000 6.979198 8.170076 8.326627 7.330001 6.001731 5.813303 9.360718 7.030052 9.098617 7.704978 5.211534 4.529931 5.100263 5.755737 4.680330 5.195534 4.895016 4.995891 3.359699 4.356281 2.368730 2.982583 2.919377 6.217311 6.902464 6.614995 7.773366 7.712420 8.619503 8.082471 5.416843 1.330468 0.000000 6.875638 8.053265 8.209359 7.225750 5.912278 5.724131 9.237002 6.932218 8.976012 7.604575 5.141846 4.467244 3.480656 4.383130 2.959368 3.502744 3.030277 4.940059 3.323152 4.314454 2.359440 2.968647 2.935397 4.768201 5.426465 5.435838 6.729013 6.802341 7.382421 7.230407 5.381222 1.336873 2.161089 0.000000 6.250349 7.244088 7.109830 5.933854 4.716195 4.933296 8.071035 6.595962 8.274190 6.116420 3.739240 4.034498 4.194681 4.741057 3.457203 4.802277 4.718510 5.005191 2.625607 4.826939 2.358403 3.697968 4.169031 6.077616 6.985667 6.360032 7.688110 7.928194 8.426319 7.922855 6.207985 1.332043 2.149618 2.148720 0.000000 4.712652 5.929033 7.106669 7.243629 6.251609 4.933488 8.067087 3.733463 6.109511 8.274417 6.600189 4.035507 5.465104 5.252342 6.306868 5.034946 5.616155 2.627277 5.006584 2.359708 4.828340 3.699724 4.170504 4.258381 4.663424 3.571330 3.347948 2.867139 4.399424 3.146142 1.333566 6.208730 6.594869 6.523980 7.183508 0.000000 5.934861 7.257421 8.253309 8.102168 6.918451 5.753100 9.284472 5.147178 7.630941 9.031214 6.978118 4.483641 5.987461 6.114546 6.588191 5.439421 5.657446 3.316885 4.963802 2.361536 4.345994 2.997615 2.973777 5.045436 5.343429 4.853094 5.006700 4.371965 6.031688 5.091678 1.332073 5.431793 5.403188 5.805859 6.583952 2.150727 0.000000 5.973504 7.292906 8.282096 8.125702 6.942283 5.785309 9.312255 5.193736 7.669465 9.050434 6.996043 4.513357 4.709173 4.915207 5.499058 3.850290 4.089861 3.364268 4.972648 2.366796 4.324816 2.954999 2.882921 3.130773 3.226584 3.184704 3.322236 2.605458 4.217189 3.793967 1.334107 5.368432 5.729550 5.296651 6.537072 2.148503 2.159119 0.000000 C14H11BF6N3O3(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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.96951919999987 AuxInfo=1/0/N:3,2,4,1,5,22,20,21,31,32,12,36,37,38,33,34,35,18,19,6,23;13,27,16,24,25,26/E:(2,3)(4,5)(7,8)(9,10)(12,13,14,15,16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,18.2,19.2,21.1;1.3,3.3,4.3,5.1/rA:38nC3C3C3C3C3NHHHHHBC3HHC3HN2N2C3C3C3O1C3O1OCHHHCCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;;s13;s13;s13;s16;s12;s12;s18;s19;s20s21;s22;s16;s24;s24;s26;s27;s27;s27;s20;s21;s32;s32;s32;s31;s31;s31;/rC:-3.2006,-1.4584,-.5804;-4.5085,-1.8617,-.3766;-5.4314,-.9427,.1225;-5.015,.3585,.4035;-3.6942,.705,.1795;-2.8158,-.1964,-.3037;-6.4685,-1.2387,.2917;-2.4061,-2.1019,-.9656;-4.7954,-2.8874,-.6083;-5.7061,1.1052,.7946;-3.273,1.6952,.369;-1.3455,.2181,-.5335;.2372,.3917,2.5646;-.5996,-.305,2.4714;.0106,1.4364,2.7872;1.4943,-.0209,2.4017;2.3411,.6609,2.5061;-.4892,-.7797,-1.04;-1.0132,1.5473,-.2023;.7485,-.4188,-1.1796;.2372,1.8558,-.3647;1.2599,.925,-.865;2.4455,1.2432,-1.0066;1.8745,-1.4331,2.1328;2.9674,-1.8864,2.3458;.8597,-2.1548,1.6323;1.1451,-3.5111,1.3354;2.0173,-3.5861,.6728;1.3483,-4.0785,2.2558;.2566,-3.9068,.8311;1.7507,-1.4402,-1.7125;.7003,3.2558,.0326;1.2463,3.9049,-.9924;1.6024,3.1948,1.0174;-.3205,3.9871,.4771;1.1717,-2.6277,-1.8938;2.254,-1.055,-2.8842;2.7641,-1.6185,-.8632; 0.2029458 0.1693774 0.1286269 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 455 455 455 455 455 MxSgAt= 38 MxSgA2= 38. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 455 455 455 455 455 MxSgAt= 38 MxSgA2= 38. 1 0.7765 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 C C C C C N H H H H H B C H H C H N N C C C O C O O C H H H C C F F F F F F 13 13 13 13 13 14 1 1 1 1 1 11 13 1 1 13 1 14 14 13 13 13 17 13 17 17 13 1 1 1 13 13 19 19 19 19 19 19 0.00991 -0.00738 0.00985 -0.00738 0.00991 -0.02778 -0.00078 -0.00076 0.00035 0.00035 -0.00076 0.03302 0.00018 0.00053 0.00045 0.00598 -0.00025 -0.02654 -0.02717 0.03635 0.03723 -0.04186 0.13506 -0.00179 0.00200 0.00016 -0.00008 0.00005 0.00004 0.00000 -0.01252 -0.01273 0.00552 0.00760 -0.00076 -0.00074 0.00739 0.00529 11.13845 -8.29557 11.07625 -8.29384 11.13735 -8.97720 -3.49280 -3.40961 1.56714 1.56808 -3.39588 47.35623 0.20398 2.39042 2.01546 6.72305 -1.11830 -8.57429 -8.77945 40.86254 41.85805 -47.05951 -81.87529 -2.00951 -1.21327 -0.09878 -0.09105 0.20954 0.18592 0.00641 -14.08024 -14.30996 23.21746 31.97899 -3.18852 -3.10166 31.09700 22.25172 3.97448 -2.96007 3.95228 -2.95945 3.97408 -3.20329 -1.24632 -1.21663 0.55919 0.55953 -1.21174 16.89788 0.07278 0.85296 0.71917 2.39895 -0.39904 -3.05952 -3.13273 14.58077 14.93599 -16.79200 -29.21514 -0.71704 -0.43292 -0.03525 -0.03249 0.07477 0.06634 0.00229 -5.02418 -5.10615 8.28457 11.41090 -1.13774 -1.10675 11.09618 7.93997 3.71539 -2.76710 3.69464 -2.76653 3.71502 -2.99447 -1.16507 -1.13732 0.52274 0.52306 -1.13274 15.79634 0.06804 0.79736 0.67228 2.24257 -0.37303 -2.86008 -2.92851 13.63028 13.96234 -15.69736 -27.31066 -0.67030 -0.40470 -0.03295 -0.03037 0.06990 0.06202 0.00214 -4.69666 -4.77329 7.74451 10.66704 -1.06358 -1.03460 10.37284 7.42237 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 -0.021233 0.013463 -0.023082 0.013056 -0.021587 0.026308 0.003725 0.000580 0.001806 0.001210 0.000584 -0.068127 0.007601 -0.001270 -0.001002 -0.016031 -0.003262 0.019350 0.025194 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34 35 36 37 38 -0.002930 0.002438 -0.002938 0.003087 -0.002926 0.003393 0.002320 -0.000058 0.000280 0.001171 -0.000214 -0.011528 0.001499 0.000602 0.000923 0.000750 0.001613 0.009600 0.002285 -0.020606 -0.016749 0.015112 -0.091350 -0.001064 0.001377 0.001071 -0.000419 -0.000943 -0.000304 -0.000175 -0.001076 -0.002284 0.025448 0.028162 -0.003073 0.001719 -0.013981 -0.014533 0.014839 -0.007026 0.013853 -0.006626 0.012454 -0.016815 -0.000115 -0.000616 -0.000439 -0.000068 -0.000479 0.040071 -0.001928 -0.001015 -0.001562 -0.001883 0.000418 -0.011979 -0.013204 0.046565 0.043293 -0.006352 0.258432 0.001531 -0.011522 -0.001984 0.000186 0.000282 0.000188 0.000037 -0.000085 -0.000561 0.003240 0.013469 -0.000850 0.001471 -0.024717 -0.008456 -0.021270 0.009933 -0.021694 0.009943 -0.020208 0.025367 -0.001182 0.001384 0.000047 0.000043 0.001163 -0.068229 0.003148 -0.003039 -0.000392 -0.011608 -0.001160 0.016662 0.015673 -0.122651 -0.113989 0.016299 -0.678054 -0.001436 -0.006027 -0.005848 -0.001019 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0.375 0.443 6 N 14 -0.2664 0.9118 0.3125 0.1788 -0.2718 0.9456 0.9471 0.3078 -0.0906 -0.0041 -4.0E-4 0.0045 -2.176 -0.219 2.396 -0.777 -0.078 0.855 -0.726 -0.073 0.799 7 H 1 0.1807 -0.3429 0.9218 0.9569 0.2778 -0.0843 -0.2272 0.8973 0.3784 -0.0025 6.0E-4 0.0018 -1.309 0.329 0.979 -0.467 0.118 0.349 -0.437 0.11 0.327 8 H 1 0.1734 -0.3423 0.9235 -0.0406 0.9344 0.354 0.984 0.0989 -0.1481 -0.0011 -8.0E-4 0.0019 -0.58 -0.434 1.014 -0.207 -0.155 0.362 -0.194 -0.145 0.338 9 H 1 0.1403 -0.2188 0.9656 -0.4795 0.8383 0.2595 0.8663 0.4994 -0.0127 -0.0011 -8.0E-4 0.0019 -0.579 -0.427 1.006 -0.207 -0.152 0.359 -0.193 -0.143 0.336 10 H 1 0.1322 -0.2821 0.9502 0.9544 0.2951 -0.0452 -0.2677 0.9129 0.3082 -0.0024 5.0E-4 0.0019 -1.284 0.288 0.996 -0.458 0.103 0.355 -0.428 0.096 0.332 11 H 1 -0.256 0.903 0.3451 0.9494 0.3021 -0.0862 0.1821 -0.3055 0.9346 -0.0815 -0.0754 0.1569 -13.95 -12.915 26.865 -4.978 -4.608 9.586 -4.653 -4.308 8.961 12 B 11 0.122 -0.2528 0.9598 -0.1793 0.9455 0.2718 0.9762 0.2052 -0.07 -0.0107 0.0026 0.0081 -1.432 0.352 1.081 -0.511 0.125 0.386 -0.478 0.117 0.36 13 C 13 0.0337 0.8379 0.5448 0.9772 -0.142 0.1579 -0.2097 -0.5271 0.8235 -0.0027 -0.0015 0.0042 -1.446 -0.812 2.258 -0.516 -0.29 0.806 -0.482 -0.271 0.753 14 H 1 -0.4258 0.9037 -0.0455 0.8539 0.418 0.31 -0.2992 -0.0931 0.9496 -0.0031 -0.0011 0.0042 -1.669 -0.596 2.265 -0.596 -0.213 0.808 -0.557 -0.199 0.756 15 H 1 0.8831 -0.4619 -0.0821 0.4672 0.8504 0.242 -0.0419 -0.2521 0.9668 -0.0162 -0.0156 0.0319 -2.18 -2.099 4.279 -0.778 -0.749 1.527 -0.727 -0.7 1.427 16 C 13 0.8803 -0.4615 -0.1097 0.4743 0.8599 0.1885 0.0073 -0.218 0.9759 -0.0042 -2.0E-4 0.0043 -2.22 -0.092 2.311 -0.792 -0.033 0.825 -0.74 -0.031 0.771 17 H 1 0.2246 -0.3018 0.9265 -0.6141 0.6944 0.3751 0.7566 0.6532 0.0294 -0.043 0.0158 0.0272 -1.658 0.61 1.048 -0.592 0.218 0.374 -0.553 0.203 0.35 18 N 14 0.1868 -0.2647 0.946 0.1255 0.9615 0.2443 0.9743 -0.073 -0.2129 -0.0449 0.017 0.0279 -1.732 0.656 1.076 -0.618 0.234 0.384 -0.578 0.219 0.359 19 N 14 0.9479 0.3182 -0.0158 -0.2879 0.877 0.3846 0.1363 -0.36 0.9229 -0.1286 -0.1203 0.2489 -17.257 -16.148 33.405 -6.158 -5.762 11.92 -5.756 -5.386 11.143 20 C 13 0.9684 0.2461 -0.0407 -0.2179 0.914 0.3422 0.1215 -0.3225 0.9388 -0.1312 -0.1228 0.254 -17.603 -16.482 34.085 -6.281 -5.881 12.162 -5.872 -5.498 11.37 21 C 13 0.1266 -0.3772 0.9175 -0.2501 0.8829 0.3975 0.9599 0.2797 -0.0175 -0.0478 -0.0 0.0478 -6.412 -0.0 6.412 -2.288 -0.0 2.288 -2.139 -0.0 2.139 22 C 13 0.9593 0.2807 -0.0293 -0.2537 0.9031 0.3465 0.1238 -0.325 0.9376 -0.7464 -0.7396 1.486 54.011 53.515 -107.526 19.272 19.096 -38.368 18.016 17.851 -35.867 23 O 17 -0.6246 0.1665 0.7629 0.5925 0.7375 0.3241 -0.5087 0.6545 -0.5593 -0.0019 -8.0E-4 0.0027 -0.257 -0.109 0.366 -0.092 -0.039 0.131 -0.086 -0.036 0.122 24 C 13 0.4008 0.8562 0.3262 0.8395 -0.4858 0.2436 -0.367 -0.1762 0.9134 -0.0127 -0.0104 0.0231 0.918 0.752 -1.67 0.328 0.268 -0.596 0.306 0.251 -0.557 25 O 17 0.7732 0.3672 0.517 -0.6081 0.6605 0.4404 -0.1797 -0.6549 0.734 -0.0046 -0.0035 0.0082 0.336 0.257 -0.592 0.12 0.092 -0.211 0.112 0.086 -0.198 26 O 17 -0.0659 0.3784 0.9233 0.9838 0.179 -0.0031 -0.1664 0.9082 -0.384 -0.001 -9.0E-4 0.0019 -0.136 -0.119 0.256 -0.049 -0.043 0.091 -0.045 -0.04 0.085 27 C 13 0.066 0.3182 0.9457 0.9364 0.3075 -0.1689 -0.3446 0.8968 -0.2777 -0.0011 -0.001 0.0021 -0.593 -0.515 1.108 -0.212 -0.184 0.395 -0.198 -0.172 0.369 28 H 1 -0.3089 0.3908 0.8671 0.93 0.3151 0.1893 -0.1992 0.8649 -0.4608 -7.0E-4 -6.0E-4 0.0012 -0.352 -0.31 0.662 -0.126 -0.11 0.236 -0.117 -0.103 0.221 29 H 1 0.0119 0.2198 0.9755 0.9967 0.0752 -0.0291 -0.0798 0.9726 -0.2182 -8.0E-4 -7.0E-4 0.0015 -0.45 -0.374 0.824 -0.161 -0.133 0.294 -0.15 -0.125 0.275 30 H 1 0.9831 0.1783 -0.0421 0.108 -0.3781 0.9194 -0.148 0.9084 0.391 -0.0034 -2.0E-4 0.0036 -0.459 -0.025 0.483 -0.164 -0.009 0.173 -0.153 -0.008 0.161 31 C 13 0.9309 0.361 0.0555 0.0553 -0.2897 0.9555 -0.361 0.8865 0.2896 -0.0034 -2.0E-4 0.0036 -0.454 -0.028 0.482 -0.162 -0.01 0.172 -0.152 -0.009 0.161 32 C 13 -0.225 0.0875 0.9704 0.7532 -0.6162 0.2302 0.6181 0.7827 0.0728 -0.0202 -0.0161 0.0363 -10.129 -8.102 18.231 -3.614 -2.891 6.505 -3.379 -2.703 6.081 33 F 19 -0.4276 0.6726 -0.6039 -0.687 0.1923 0.7007 0.5875 0.7145 0.3799 -0.024 -0.0203 0.0443 -12.035 -10.2 22.235 -4.294 -3.64 7.934 -4.014 -3.402 7.417 34 F 19 0.6538 0.7459 0.1269 0.6903 -0.6567 0.3036 -0.3098 0.1109 0.9443 -0.0045 0.0017 0.0028 -2.274 0.85 1.423 -0.811 0.303 0.508 -0.758 0.284 0.475 35 F 19 0.948 -0.2749 -0.1603 0.162 0.8506 -0.5002 0.2739 0.4482 0.851 -0.0045 8.0E-4 0.0037 -2.237 0.389 1.848 -0.798 0.139 0.659 -0.746 0.13 0.616 36 F 19 -0.0734 0.8015 -0.5935 0.5423 0.5315 0.6507 0.837 -0.2741 -0.4737 -0.0232 -0.0194 0.0426 -11.647 -9.727 21.373 -4.156 -3.471 7.626 -3.885 -3.244 7.129 37 F 19 -5.65853554e+00 -1.84609688e+00 2.73014029e-02 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 6 6 6 6 6 7 1 1 1 1 1 5 6 1 1 6 1 7 7 6 6 6 8 6 8 8 6 1 1 1 6 6 9 9 9 9 9 9 0.000000669 0.000001347 0.000003638 -0.000004608 -0.000001614 -0.000000458 0.000000551 0.000002919 0.000005133 -0.000001446 0.000000497 -0.000001645 -0.000000797 0.000000483 0.000002201 0.000007840 0.000005705 0.000016272 -0.000000730 0.000000375 -0.000000253 -0.000000198 -0.000002004 -0.000000279 -0.000000530 0.000000098 0.000000218 -0.000000079 0.000000187 -0.000000940 0.000001893 0.000000675 -0.000001758 0.001144872 0.001430672 0.005820453 -0.001101279 -0.001449200 -0.005825142 0.000000088 -0.000003666 -0.000000347 -0.000007079 -0.000006748 -0.000014435 -0.000042457 -0.000003032 -0.000032614 -0.000003213 -0.000003102 -0.000002384 -0.000015768 0.000003194 0.000014369 -0.000021398 0.000042424 0.000007480 0.000012599 -0.000001314 0.000015064 0.000026687 0.000003691 0.000000582 -0.000009706 -0.000000457 -0.000006327 0.000007994 -0.000002520 -0.000002745 -0.000005528 0.000019326 0.000007923 0.000001846 -0.000003545 -0.000003911 -0.000005994 -0.000008400 -0.000000591 -0.000001185 -0.000007925 -0.000000424 0.000005034 -0.000003380 -0.000001208 0.000000938 -0.000001956 0.000003315 -0.000001164 -0.000006264 0.000003224 -0.000002912 0.000002404 -0.000026803 0.000010674 0.000020766 0.000049325 -0.000007779 -0.000010387 -0.000011835 -0.000000792 -0.000008429 -0.000012773 0.000004973 -0.000007376 -0.000022581 0.000008587 -0.000011988 0.000011680 0.000001809 -0.000000847 -0.000006468 -0.000002410 0.000009391 0.000015048 0.005825142 0.000808370 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7767 0.7765 0.7765 0.7766 0.7769 0.7767 0.7769 0.7770 0.7769 0.7769 0.7769 0.7769 0.7769 0.7769 0.7769 0.7769 0.7770 0.7770 0.7770 0.7770 0.7770 0.7770 0.7770 0.7770 0.7770 0.7770 0.7770 0.7770 0.7770 0.7770 0.7770 0.7770 0.7770 0.7770 0.7770 0.7770 0.7770 0.7770 0.7770 0.7770 0.7770 0.7769 0.7770 0.7770 0.7770 0.7770 0.7770 0.7770 0.7770 0.7770 open 1 1 1 -1552.35964671473 -1552.35964748575 -0.000000771027 -1552.35964753524 -0.000000049491 -1552.35964753850 -0.000000003253 -1552.35964754006 -0.000000001559 -1552.35964754019 -0.000000000128 -1552.35964754028 -0.000000000092 -1552.35964754032 -0.000000000045 -1552.35964754030 0.000000000027 -1552.35964754033 -0.000000000033 -1552.35964754034 -0.000000000015 -1552.35964754 11 0.7770 1.540269845479e+03 -9.056886847481e+03 3.259982808837e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572429674 LenY= 1572217614 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7770 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 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 C C C C C N H H H H H B C H H C H N N C C C O C O O C H H H C C F F F F F F 13 13 13 13 13 14 1 1 1 1 1 11 13 1 1 13 1 14 14 13 13 13 17 13 17 17 13 1 1 1 13 13 19 19 19 19 19 19 0.01004 -0.00743 0.00986 -0.00742 0.01002 -0.02804 -0.00078 -0.00077 0.00035 0.00035 -0.00076 0.03257 0.00113 0.00011 -0.00002 0.00051 -0.00000 -0.02803 -0.02840 0.03830 0.04021 -0.04191 0.13522 0.00042 -0.00011 0.00014 -0.00001 0.00000 0.00001 0.00000 -0.01310 -0.01364 0.00680 0.00669 -0.00082 -0.00078 0.00740 0.00578 11.29180 -8.35018 11.08928 -8.34124 11.26655 -9.06021 -3.49601 -3.42145 1.57651 1.57587 -3.41439 46.71317 1.27044 0.50783 -0.08137 0.57373 -0.00746 -9.05708 -9.17566 43.05286 45.20668 -47.11991 -81.97044 0.47003 0.06476 -0.08425 -0.01101 0.01612 0.03787 0.00742 -14.72314 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1.91734 1.92878 1.93501 1.94444 1.94629 1.95135 1.95285 1.96258 1.97696 1.98014 1.99309 1.99576 2.00147 2.00546 2.01244 2.01721 2.02911 2.03360 2.04123 2.04779 2.06874 2.08284 2.10193 2.11219 2.11707 2.13667 2.15031 2.15760 2.16459 2.16972 2.21006 2.23419 2.23731 2.24190 2.25591 2.27601 2.29108 2.29929 2.32321 2.35316 2.35585 2.36332 2.36957 2.40837 2.41650 2.42940 2.44268 2.44837 2.46167 2.47064 2.48113 2.52586 2.54125 2.55629 2.57838 2.57873 2.59334 2.60632 2.62760 2.64072 2.64758 2.72404 2.73287 2.73501 2.73543 2.75942 2.76229 2.76755 2.77639 2.80289 2.80758 2.82169 2.83487 2.86517 2.87479 2.89940 2.90873 2.92049 2.93212 2.97778 2.98908 3.00473 3.00745 3.05674 3.07901 3.08178 3.10258 3.10335 3.12261 3.13439 3.13913 3.14027 3.14081 3.14554 3.14598 3.15034 3.15068 3.15439 3.16897 3.17629 3.18299 3.20055 3.22399 3.23000 3.23719 3.25865 3.28625 3.29779 3.30200 3.30604 3.33280 3.35720 3.37007 3.43625 3.45995 3.53371 3.55155 3.56384 3.57754 3.64918 3.65622 3.70033 3.71705 3.72211 3.73453 3.73997 3.78403 3.79010 3.79780 3.95409 3.96634 3.98670 3.99933 2-A. -5.80504090e+00 -1.35159099e+00 4.56296891e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -14.7549 -3.4354 1.1598 15.1939 -119.4062 -150.2161 -154.8241 8.4555 -2.4940 3.3709 22.0759 -8.7340 -13.3420 8.4555 -2.4940 3.3709 -249.4241 -53.1419 -24.4899 -17.6133 -17.5272 -4.8384 5.0109 22.3703 -0.6055 6.1401 -4157.3177 -3536.6645 -1864.1139 207.7249 -212.1664 3.1945 19.8606 -79.4470 56.2043 -1406.3028 -1307.4070 -907.6061 124.2689 -9.2015 22.2376 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -1552.3596475 0.776971 0. 0.750481 9.382E-9 2.176E-6 15.6686935,-5.9363784,-9.7323151,-7.5378943,0.0643012,-3.1071403 C01 [X(C14H11B1F6N3O3)] 5.7241362 -1.722698 0.0090447 0.000002962 -0.000005556 0.000001413 0.000001852 0.000002231 -0.000000990 -0.000000991 -0.000001605 0.000001085 -0.000001140 0.000002147 -0.000000752 -0.000005496 -0.000004158 0.000002204 0.000002695 0.000006394 -0.000002125 0.000000038 0.000000526 -0.000000251 -0.000001411 0.000001474 -0.000000316 0.000000195 0.000000374 0.000000163 -0.000000205 0.000000446 -0.000000232 0.000001797 0.000000798 -0.000001091 0.000000307 0.000003668 -0.000000499 -0.000003072 -0.000000562 -0.000003301 0.000001071 -0.000001786 -0.000000770 0.000001192 0.000000014 0.000000034 0.000001114 -0.000001572 0.000001731 0.000000951 -0.000001245 -0.000000221 -0.000003960 -0.000000785 -0.000001383 -0.000000240 0.000001179 0.000000596 -0.000001477 0.000001499 0.000001214 -0.000000425 -0.000001141 0.000001555 0.000002106 -0.000000367 0.000000584 -0.000000230 -0.000000672 -0.000001235 -0.000002979 -0.000001623 -0.000000147 0.000003145 -0.000001631 0.000000861 0.000001104 0.000000252 -0.000000936 -0.000003112 0.000005901 -0.000001584 -0.000000885 -0.000001011 0.000002759 0.000001985 -0.000000317 0.000001008 -0.000000021 -0.000000532 -0.000000761 -0.000000848 0.000000297 -0.000002654 0.000005073 0.000002823 0.000001681 -0.000001862 -0.000001937 -0.000003071 -0.000006023 -0.000001738 0.000000382 0.000003863 0.000002093 0.000000124 -0.000000498 -0.000002291 0.000001461 0.000001527 -0.000001120 -0.000003040 0.000001898 -0.000000464 0.000006504 382.96951919999987 AuxInfo=1/0/N:3,2,4,1,5,22,20,21,31,32,12,36,37,38,33,34,35,18,19,6,23;13,27,16,24,25,26/E:(2,3)(4,5)(7,8)(9,10)(12,13,14,15,16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,18.2,19.2,21.1;1.3,3.3,4.3,5.1/rA:38nC3C3C3C3C3NHHHHHBC3HHC3HN2N2C3C3C3O1C3O1OCHHHCCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;;s13;s13;s13;s16;s12;s12;s18;s19;s20s21;s22;s16;s24;s24;s26;s27;s27;s27;s20;s21;s32;s32;s32;s31;s31;s31;/rC:3.0787,-1.642,.8784;4.3685,-2.1342,.785;5.3783,-1.3023,.3019;5.0649,.0036,-.0747;3.7573,.4413,.0409;2.7938,-.3767,.5104;6.4032,-1.6694,.219;2.2216,-2.2135,1.2422;4.5738,-3.1606,1.0892;5.8259,.684,-.4569;3.4132,1.4426,-.2284;1.3413,.1379,.618;-.0248,.2309,-2.5848;.7581,-.5086,-2.3988;.2819,1.2457,-2.8462;-1.3135,-.0954,-2.4859;-2.1066,.6293,-2.683;.3922,-.7761,1.1172;1.1166,1.4639,.1958;-.8263,-.334,1.1536;-.1194,1.8559,.2568;-1.2295,1.0183,.735;-2.399,1.4148,.7792;-1.7996,-1.4645,-2.1694;-2.9033,-1.8625,-2.4317;-.8672,-2.2166,-1.5643;-1.2572,-3.5342,-1.2165;-2.1732,-3.5188,-.6113;-1.4367,-4.1396,-2.1174;-.4301,-3.9535,-.6331;-1.9239,-1.2612,1.6704;-.4657,3.2564,-.244;-1.0338,3.9943,.7063;-1.3047,3.1943,-1.2829;.6262,3.8986,-.6562;-1.4347,-2.4693,1.9526;-2.4757,-.7807,2.7835;-2.8899,-1.426,.7651; Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 108 C1[X(C14H11BF6N3O3)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP 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 0 0 0 0 382.96951919999987 AuxInfo=1/0/N:3,2,4,1,5,22,20,21,31,32,12,36,37,38,33,34,35,18,19,6,23;13,27,16,24,25,26/E:(2,3)(4,5)(7,8)(9,10)(12,13,14,15,16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,18.2,19.2,21.1;1.3,3.3,4.3,5.1/rA:38nC3C3C3C3C3NHHHHHBC3HHC3HN2N2C3C3C3O1C3O1OCHHHCCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;;s13;s13;s13;s16;s12;s12;s18;s19;s20s21;s22;s16;s24;s24;s26;s27;s27;s27;s20;s21;s32;s32;s32;s31;s31;s31;/rC:3.0787,-1.642,.8784;4.3685,-2.1342,.785;5.3783,-1.3023,.3019;5.0649,.0036,-.0747;3.7573,.4413,.0409;2.7938,-.3767,.5104;6.4032,-1.6694,.219;2.2216,-2.2135,1.2422;4.5738,-3.1606,1.0892;5.8259,.684,-.4569;3.4132,1.4426,-.2284;1.3413,.1379,.618;-.0248,.2309,-2.5848;.7581,-.5086,-2.3988;.2819,1.2457,-2.8462;-1.3135,-.0954,-2.4859;-2.1066,.6293,-2.683;.3922,-.7761,1.1172;1.1166,1.4639,.1958;-.8263,-.334,1.1536;-.1194,1.8559,.2568;-1.2295,1.0183,.735;-2.399,1.4148,.7792;-1.7996,-1.4645,-2.1694;-2.9033,-1.8625,-2.4317;-.8672,-2.2166,-1.5643;-1.2572,-3.5342,-1.2165;-2.1732,-3.5188,-.6113;-1.4367,-4.1396,-2.1174;-.4301,-3.9535,-.6331;-1.9239,-1.2612,1.6704;-.4657,3.2564,-.244;-1.0338,3.9943,.7063;-1.3047,3.1943,-1.2829;.6262,3.8986,-.6562;-1.4347,-2.4693,1.9526;-2.4757,-.7807,2.7835;-2.8899,-1.426,.7651; coments Redundant internal coordinates found in file. (old form). 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 12 12 12 12 12 14 1 1 1 1 1 11 12 1 1 12 1 14 14 12 12 12 16 12 16 16 12 1 1 1 12 12 19 19 19 19 19 19 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 0 0 0 0 0 2 1 1 1 1 1 3 0 1 1 0 1 2 2 0 0 0 0 0 0 0 0 1 1 1 0 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 5.6000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "6_adduct_COOMe.chk" 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 R37 R38 R39 1 1 1 2 2 3 3 4 4 5 5 6 12 12 13 13 13 16 16 18 19 20 20 21 21 22 24 24 26 27 27 27 28 31 31 31 32 32 32 2 6 8 3 9 4 7 5 10 6 11 12 18 19 14 15 16 17 24 20 21 22 31 22 32 23 25 26 27 28 29 30 38 36 37 38 33 34 35 1.3838 1.3481 1.0925 1.3947 1.09 1.3948 1.0917 1.3837 1.09 1.3482 1.0926 1.5447 1.4091 1.4096 1.0928 1.0919 1.3331 1.0922 1.487 1.2967 1.2981 1.4719 1.527 1.4705 1.5272 1.2356 1.2022 1.3421 1.4174 1.098 1.1002 1.0955 2.6055 1.3336 1.3321 1.3341 1.3305 1.3369 1.332 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A60 A61 A62 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 18 14 14 15 13 13 17 12 12 18 18 22 19 19 22 20 20 21 16 16 25 24 26 26 26 28 28 29 27 20 20 20 36 36 37 21 21 21 33 33 34 28 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 16 16 16 18 19 20 20 20 21 21 21 22 22 22 24 24 24 26 27 27 27 27 27 27 28 31 31 31 31 31 31 32 32 32 32 32 32 38 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 12 12 18 19 19 15 16 16 17 24 24 20 21 22 31 31 22 32 32 21 23 23 25 26 26 27 28 29 30 29 30 30 38 36 37 38 37 38 38 33 34 35 34 35 35 31 120.8255 124.5839 114.5907 119.0821 119.4527 121.4652 119.2937 120.3554 120.3509 119.0733 121.4757 119.4511 120.8311 124.532 114.6369 120.8944 119.4962 119.6077 116.2256 116.2599 127.5125 117.9383 120.9466 121.1134 121.7509 123.8622 114.3241 114.9429 114.9446 124.2413 118.5495 117.2079 124.199 118.5125 117.2499 114.1403 122.9526 122.907 123.9506 112.6315 123.4165 116.1296 110.594 110.824 106.1866 108.8403 109.9787 110.4024 122.135 110.9813 111.1962 111.4559 107.5754 107.2948 108.1561 111.7902 110.7622 110.9615 108.2314 107.6785 107.238 104.9821 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 5 5 6 19 6 18 14 14 15 15 13 13 17 17 12 12 12 12 18 18 31 31 18 18 18 22 22 22 19 19 32 32 19 19 19 22 22 22 16 25 24 24 24 26 29 30 27 20 36 37 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 13 13 13 13 16 16 16 16 18 18 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 24 24 26 26 26 27 27 27 28 31 31 31 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 18 18 19 19 16 16 16 16 24 24 24 24 20 20 21 21 22 22 22 22 31 31 31 31 31 31 22 22 22 22 32 32 32 32 32 32 26 26 27 27 27 28 28 28 38 38 38 38 3 9 3 9 5 12 5 12 4 7 4 7 5 10 5 10 6 11 6 11 1 12 1 12 18 19 18 19 20 20 21 21 17 24 17 24 25 26 25 26 22 31 22 32 21 23 21 23 36 37 38 36 37 38 20 23 20 23 33 34 35 33 34 35 27 27 28 29 30 38 38 38 31 28 28 28 -0.0447 179.9753 179.947 -0.033 0.0595 179.5706 -179.933 -0.4219 0.0178 -179.9678 179.9974 0.0117 -0.0055 -179.9947 179.9802 -0.009 0.0194 -179.9126 -179.9912 0.0768 -0.0466 -179.5572 179.8918 0.3812 0.4638 -179.0525 179.9813 0.465 -177.7174 1.7357 177.8888 -1.5642 -179.1035 -2.1505 1.3821 178.3351 -158.5611 21.0158 18.5956 -161.8275 -0.895 179.5313 0.5506 -177.1237 0.0836 179.9661 179.6625 -0.455 -3.4027 116.3057 -122.9294 176.9936 -63.298 57.4669 0.109 -179.7735 177.8103 -2.0722 -121.8379 117.3726 -1.6147 60.3257 -60.4638 -179.4511 179.3899 -1.0306 -54.0141 66.7833 -173.2978 -23.2154 -145.1856 93.7512 -63.4352 91.0621 -30.6275 -146.4089 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00020 0.00108 0.00191 0.00258 0.00488 0.00709 0.00765 0.01025 0.01352 0.01439 0.01607 0.01763 0.01816 0.01862 0.02169 0.02267 0.02322 0.02419 0.02560 0.02654 0.02773 0.03020 0.03194 0.03252 0.03307 0.03837 0.04059 0.04298 0.04534 0.06678 0.07044 0.07345 0.09537 0.10019 0.10136 0.10428 0.10812 0.10935 0.11255 0.11588 0.12182 0.12217 0.12377 0.12967 0.13184 0.13833 0.14958 0.15792 0.16111 0.17513 0.18043 0.18637 0.19401 0.20287 0.20318 0.20714 0.20850 0.21122 0.21745 0.22096 0.22270 0.22466 0.23182 0.23777 0.24732 0.25936 0.26516 0.26616 0.27516 0.29721 0.30467 0.30961 0.33705 0.34435 0.35054 0.35440 0.36173 0.36678 0.36750 0.36761 0.36778 0.36829 0.36977 0.37147 0.37199 0.38336 0.38464 0.38784 0.39249 0.39771 0.39991 0.41400 0.41927 0.44940 0.44969 0.48241 0.50965 0.51032 0.52261 0.54390 0.55758 0.55879 0.56966 0.65806 0.68965 0.74023 0.94669 1.63894 Angle between quadratic step and forces= 81.03 degrees. 1 2 0.00034256 0.00000007 0.00000003 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 R37 R38 R39 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 A60 A61 A62 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 2.61496 2.54756 2.06458 2.63565 2.05984 2.63580 2.06310 2.61490 2.05985 2.54780 2.06465 2.91910 2.66274 2.66376 2.06518 2.06339 2.51915 2.06402 2.80999 2.45045 2.45313 2.78146 2.88552 2.77890 2.88594 2.33504 2.27179 2.53615 2.67856 2.07486 2.07902 2.07027 4.92360 2.52007 2.51725 2.52110 2.51422 2.52632 2.51720 2.10880 2.17440 1.99998 2.07837 2.08484 2.11997 2.08207 2.10060 2.10052 2.07822 2.12015 2.08481 2.10890 2.17349 2.00079 2.11000 2.08560 2.08755 2.02852 2.02912 2.22551 2.05841 2.11092 2.11383 2.12495 2.16180 1.99533 2.00613 2.00616 2.16842 2.06908 2.04566 2.16768 2.06843 2.04640 1.99212 2.14593 2.14513 2.16335 1.96579 2.15402 2.02684 1.93023 1.93424 1.85331 1.89962 1.91949 1.92689 2.13166 1.93699 1.94074 1.94527 1.87755 1.87265 1.88768 1.95111 1.93316 1.93664 1.88899 1.87934 1.87166 1.83228 -0.00078 3.14116 3.14067 -0.00058 0.00104 3.13410 -3.14042 -0.00736 0.00031 -3.14103 3.14155 0.00021 -0.00010 -3.14150 3.14125 -0.00016 0.00034 -3.14007 -3.14144 0.00134 -0.00081 -3.13386 3.13970 0.00665 0.00809 -3.12506 3.14127 0.00812 -3.10175 0.03029 3.10475 -0.02730 -3.12594 -0.03753 0.02412 3.11253 -2.76741 0.36679 0.32455 -2.82442 -0.01562 3.13341 0.00961 -3.09139 0.00146 3.14100 3.13570 -0.00794 -0.05939 2.02992 -2.14552 3.08912 -1.10476 1.00299 0.00190 -3.13764 3.10338 -0.03617 -2.12647 2.04854 -0.02818 1.05288 -1.05529 -3.13201 3.13094 -0.01799 -0.94272 1.16559 -3.02462 -0.40518 -2.53397 1.63627 -1.10715 1.58933 -0.53455 -2.55532 -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 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0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 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 -0.00043 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00012 0.00001 -0.00004 0.00004 -0.00000 -0.00000 -0.00001 0.00002 -0.00004 0.00001 -0.00001 0.00001 0.00002 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 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 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00000 -0.00002 0.00001 -0.00002 -0.00006 0.00004 0.00000 0.00005 0.00001 0.00018 0.00018 0.00015 0.00015 0.00007 0.00014 0.00002 0.00007 -0.00010 -0.00011 -0.00017 -0.00018 -0.00011 -0.00013 -0.00014 -0.00004 -0.00007 -0.00007 0.00005 0.00006 -0.00000 0.00000 -0.00022 -0.00018 -0.00019 -0.00016 -0.00013 -0.00014 0.00002 0.00002 -0.00011 -0.00009 -0.00011 0.00001 -0.00000 0.00002 0.00025 0.00001 -0.00002 -0.00001 2.61496 2.54757 2.06458 2.63565 2.05984 2.63580 2.06310 2.61490 2.05985 2.54778 2.06465 2.91910 2.66274 2.66375 2.06519 2.06339 2.51915 2.06402 2.80999 2.45045 2.45313 2.78146 2.88552 2.77891 2.88594 2.33504 2.27179 2.53614 2.67856 2.07486 2.07902 2.07027 4.92317 2.52008 2.51726 2.52108 2.51421 2.52634 2.51720 2.10880 2.17442 1.99997 2.07838 2.08484 2.11997 2.08207 2.10060 2.10052 2.07822 2.12015 2.08481 2.10890 2.17347 2.00081 2.11001 2.08560 2.08755 2.02851 2.02912 2.22552 2.05842 2.11092 2.11382 2.12495 2.16180 1.99534 2.00614 2.00615 2.16841 2.06906 2.04569 2.16769 2.06842 2.04640 1.99213 2.14593 2.14513 2.16336 1.96578 2.15402 2.02682 1.93024 1.93424 1.85330 1.89963 1.91949 1.92686 2.13177 1.93700 1.94070 1.94532 1.87754 1.87265 1.88767 1.95113 1.93313 1.93665 1.88898 1.87935 1.87167 1.83242 -0.00078 3.14116 3.14067 -0.00058 0.00105 3.13411 -3.14042 -0.00735 0.00031 -3.14103 3.14154 0.00021 -0.00009 -3.14150 3.14125 -0.00016 0.00034 -3.14007 -3.14143 0.00134 -0.00082 -3.13388 3.13970 0.00664 0.00811 -3.12506 3.14129 0.00811 -3.10177 0.03031 3.10472 -0.02736 -3.12591 -0.03753 0.02417 3.11255 -2.76723 0.36697 0.32470 -2.82428 -0.01555 3.13356 0.00963 -3.09132 0.00136 3.14090 3.13553 -0.00812 -0.05950 2.02978 -2.14566 3.08908 -1.10482 1.00291 0.00196 -3.13758 3.10337 -0.03617 -2.12669 2.04836 -0.02837 1.05272 -1.05542 -3.13215 3.13097 -0.01797 -0.94284 1.16550 -3.02473 -0.40517 -2.53397 1.63629 -1.10690 1.58934 -0.53457 -2.55533 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000004 0.001595 0.000343 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.991374e-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 R37 R38 R39 1 1 1 2 2 3 3 4 4 5 5 6 12 12 13 13 13 16 16 18 19 20 20 21 21 22 24 24 26 27 27 27 28 31 31 31 32 32 32 2 6 8 3 9 4 7 5 10 6 11 12 18 19 14 15 16 17 24 20 21 22 31 22 32 23 25 26 27 28 29 30 38 36 37 38 33 34 35 1.3838 1.3481 1.0925 1.3947 1.09 1.3948 1.0917 1.3837 1.09 1.3482 1.0926 1.5447 1.4091 1.4096 1.0928 1.0919 1.3331 1.0922 1.487 1.2967 1.2981 1.4719 1.527 1.4705 1.5272 1.2356 1.2022 1.3421 1.4174 1.098 1.1002 1.0955 2.6055 1.3336 1.3321 1.3341 1.3305 1.3369 1.332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A60 A61 A62 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 18 14 14 15 13 13 17 12 12 18 18 22 19 19 22 20 20 21 16 16 25 24 26 26 26 28 28 29 27 20 20 20 36 36 37 21 21 21 33 33 34 28 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 16 16 16 18 19 20 20 20 21 21 21 22 22 22 24 24 24 26 27 27 27 27 27 27 28 31 31 31 31 31 31 32 32 32 32 32 32 38 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 12 12 18 19 19 15 16 16 17 24 24 20 21 22 31 31 22 32 32 21 23 23 25 26 26 27 28 29 30 29 30 30 38 36 37 38 37 38 38 33 34 35 34 35 35 31 120.8255 124.5839 114.5907 119.0821 119.4527 121.4652 119.2937 120.3554 120.3509 119.0733 121.4757 119.4511 120.8311 124.532 114.6369 120.8944 119.4962 119.6077 116.2256 116.2599 127.5125 117.9383 120.9466 121.1134 121.7509 123.8622 114.3241 114.9429 114.9446 124.2413 118.5495 117.2079 124.199 118.5125 117.2499 114.1403 122.9526 122.907 123.9506 112.6315 123.4165 116.1296 110.594 110.824 106.1866 108.8403 109.9787 110.4024 122.135 110.9813 111.1962 111.4559 107.5754 107.2948 108.1561 111.7902 110.7622 110.9615 108.2314 107.6785 107.238 104.9821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 5 5 6 19 6 18 14 14 15 15 13 13 17 17 12 12 12 12 18 18 31 31 18 18 18 22 22 22 19 19 32 32 19 19 19 22 22 22 16 25 24 24 24 26 29 30 27 20 36 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 13 13 13 13 16 16 16 16 18 18 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 24 24 26 26 26 27 27 27 28 31 31 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 18 18 19 19 16 16 16 16 24 24 24 24 20 20 21 21 22 22 22 22 31 31 31 31 31 31 22 22 22 22 32 32 32 32 32 32 26 26 27 27 27 28 28 28 38 38 38 3 9 3 9 5 12 5 12 4 7 4 7 5 10 5 10 6 11 6 11 1 12 1 12 18 19 18 19 20 20 21 21 17 24 17 24 25 26 25 26 22 31 22 32 21 23 21 23 36 37 38 36 37 38 20 23 20 23 33 34 35 33 34 35 27 27 28 29 30 38 38 38 31 28 28 -0.0447 179.9753 179.947 -0.033 0.0595 179.5706 -179.933 -0.4219 0.0178 -179.9678 179.9974 0.0117 -0.0055 -179.9947 179.9802 -0.009 0.0194 -179.9126 -179.9912 0.0768 -0.0466 -179.5572 179.8918 0.3812 0.4638 -179.0525 179.9813 0.465 -177.7174 1.7357 177.8888 -1.5642 -179.1035 -2.1505 1.3821 178.3351 -158.5611 21.0158 18.5956 -161.8275 -0.895 179.5313 0.5506 -177.1237 0.0836 179.9661 179.6625 -0.455 -3.4027 116.3057 -122.9294 176.9936 -63.298 57.4669 0.109 -179.7735 177.8103 -2.0722 -121.8379 117.3726 -1.6147 60.3257 -60.4638 -179.4511 179.3899 -1.0306 -54.0141 66.7833 -173.2978 -23.2154 -145.1856 93.7512 -63.4352 91.0621 -30.6275 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 460 A 433 A 433 752 460 100 99 2704.3060269836 38 38 38 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0314813592 0.000000 1.383778 0.000000 2.395055 1.394725 0.000000 2.749796 2.407160 1.394804 0.000000 2.345558 2.749634 2.394988 1.383747 0.000000 1.348112 2.375730 2.753188 2.375877 1.348237 0.000000 3.389385 2.162448 1.091746 2.162471 3.389310 3.844933 0.000000 1.092527 2.196521 3.417552 3.838522 3.293815 2.058354 4.339200 0.000000 2.141565 1.090019 2.172673 3.407083 3.839165 3.354645 2.515451 2.540362 0.000000 3.839329 3.407143 2.172858 1.090025 2.141526 3.354779 2.515629 4.926834 4.328864 0.000000 3.294192 3.838458 3.417261 2.196011 1.092564 2.059019 4.338770 4.117060 4.926784 2.539503 0.000000 2.500845 3.788769 4.297884 3.789827 2.502360 1.544720 5.389627 2.587259 4.642381 4.643848 2.590625 0.000000 5.013239 6.020852 6.314825 5.679522 4.608969 4.230103 7.265730 5.066323 6.793194 6.242127 4.340583 3.483259 0.000000 4.172457 5.080813 5.410204 4.920638 3.981182 3.553153 6.329888 4.278501 5.810234 5.556691 3.945617 3.139975 1.092849 0.000000 5.480232 6.427308 6.509702 5.665774 4.589201 4.495383 7.440650 5.695955 7.302292 6.063063 4.086145 3.788173 1.091898 1.872087 0.000000 5.744689 6.865964 7.349082 6.819652 5.690834 5.091838 8.327135 5.557205 7.539065 7.462975 5.459261 4.091079 1.333076 2.114179 2.115096 0.000000 6.687956 7.848022 8.286411 7.656694 6.468387 5.934940 9.280182 6.497853 8.556900 8.239165 6.095470 4.798561 2.121903 3.095476 2.472169 1.092233 0.000000 2.832624 4.214983 5.079679 4.884912 3.736822 2.509048 6.142996 2.329906 4.813803 5.842503 3.982432 1.409059 3.859126 3.545066 4.450645 4.044156 4.760296 0.000000 3.736591 4.885592 5.081893 4.218358 2.836003 2.509964 6.145410 3.979896 5.842687 4.817896 2.335542 1.409600 3.248799 3.278899 3.161914 3.940563 4.401442 2.528115 0.000000 4.127355 5.510250 6.337218 6.027301 4.779940 3.677018 7.410918 3.581899 6.095503 6.919664 4.799942 2.282110 3.864890 3.893593 4.440919 3.679722 4.157690 1.296724 2.815066 0.000000 4.780076 6.028435 6.340487 5.515250 4.132387 3.679102 7.414416 4.797029 6.919897 6.101661 3.589676 2.283767 3.274810 3.662387 3.187759 3.571487 3.754400 2.815904 1.298139 2.469680 0.000000 5.065353 6.424877 7.016865 6.426856 5.067798 4.264210 8.108498 4.755201 7.160130 7.163213 4.760562 2.719897 3.618381 4.012798 3.893701 3.409034 3.550085 2.448641 2.448174 1.471888 1.470531 0.000000 6.273611 7.641663 8.252099 7.643929 6.276308 5.499700 9.343657 5.893119 8.345700 8.349314 5.898924 3.955520 4.284308 4.875054 4.512096 3.757639 3.562182 3.564413 3.563984 2.381569 2.379838 1.235650 0.000000 5.754851 6.871938 7.593209 7.325648 6.276694 5.428103 8.545913 5.326414 7.356359 8.105452 6.276378 4.494823 2.489422 2.740099 3.483721 1.486981 2.177622 4.009986 4.761747 3.642533 4.442369 3.863298 4.164644 0.000000 6.840276 7.956192 8.739100 8.516459 7.468900 6.581830 9.678543 6.315533 8.365961 9.305061 7.461682 5.596394 3.562526 3.903776 4.469690 2.377614 2.628054 4.963429 5.841929 4.416452 5.366951 4.596587 4.615758 1.202181 0.000000 4.676195 5.739270 6.582210 6.506786 5.570172 4.592650 7.505884 4.173416 6.126743 7.378222 5.787626 3.896664 2.782336 2.501004 3.866698 2.355444 3.299467 3.294164 4.536442 3.306468 4.523315 3.985259 4.585328 1.342070 2.241310 0.000000 5.173832 6.133075 7.163576 7.334062 6.521508 5.418688 8.013685 4.459986 6.281411 8.278927 6.896213 4.858228 4.191308 3.822689 5.279423 3.666080 4.495181 3.971622 5.710546 4.005552 5.702447 4.953203 5.457046 2.342185 2.642200 1.417435 0.000000 5.772652 6.830869 7.922889 8.067537 7.160855 5.983463 8.812691 4.945046 6.967192 9.037325 7.481339 5.218717 4.750882 4.566006 5.807155 3.996659 4.637142 4.134195 6.025084 3.882311 5.818837 4.825817 5.130840 2.605260 2.567222 2.075930 1.097967 0.000000 5.966686 6.793103 7.768382 7.975566 7.253963 6.241924 8.545424 5.327302 6.882347 8.875258 7.632255 5.787698 4.616625 4.252053 5.699687 4.062857 4.848806 5.012063 6.577944 5.055183 6.581618 5.897708 6.337822 2.700078 2.726731 2.080444 1.100172 1.787759 0.000000 4.465355 5.324276 6.453000 6.794547 6.107585 4.949212 7.255142 3.684586 5.351094 7.789457 6.637279 4.630717 4.634950 4.049258 5.695329 4.370192 5.292887 3.719670 5.694553 4.055917 5.885371 5.218212 5.889847 3.229688 3.704623 2.018686 1.095539 1.796582 1.803034 0.000000 5.079141 6.414097 7.429471 7.313545 6.150526 4.938061 8.462447 4.274948 6.794542 8.268539 6.276998 3.704956 4.892881 4.931297 5.616934 4.359695 4.749679 2.430158 4.341121 1.526952 3.869170 2.559931 2.860268 3.847243 4.260134 3.534494 3.734357 3.219541 4.782294 3.845308 0.000000 6.149498 7.313533 7.431851 6.418440 5.083258 4.938930 8.465172 6.273010 8.267562 6.800519 4.282013 3.705840 3.850713 4.507393 3.372428 4.120648 3.942507 4.341672 2.431068 3.869687 1.527171 2.559541 2.859400 5.270151 6.077152 5.644335 6.905447 6.996786 7.691178 7.220558 5.118648 0.000000 6.979198 8.170076 8.326627 7.330001 6.001731 5.813303 9.360718 7.030052 9.098617 7.704978 5.211534 4.529931 5.100263 5.755737 4.680330 5.195534 4.895016 4.995891 3.359699 4.356281 2.368730 2.982583 2.919377 6.217311 6.902464 6.614995 7.773366 7.712420 8.619503 8.082471 5.416843 1.330468 0.000000 6.875638 8.053265 8.209359 7.225750 5.912278 5.724131 9.237002 6.932218 8.976012 7.604575 5.141846 4.467244 3.480656 4.383130 2.959368 3.502744 3.030277 4.940059 3.323152 4.314454 2.359440 2.968647 2.935397 4.768201 5.426465 5.435838 6.729013 6.802341 7.382421 7.230407 5.381222 1.336873 2.161089 0.000000 6.250349 7.244088 7.109830 5.933854 4.716195 4.933296 8.071035 6.595962 8.274190 6.116420 3.739240 4.034498 4.194681 4.741057 3.457203 4.802277 4.718510 5.005191 2.625607 4.826939 2.358403 3.697968 4.169031 6.077616 6.985667 6.360032 7.688110 7.928194 8.426319 7.922855 6.207985 1.332043 2.149618 2.148720 0.000000 4.712652 5.929033 7.106669 7.243629 6.251609 4.933488 8.067087 3.733463 6.109511 8.274417 6.600189 4.035507 5.465104 5.252342 6.306868 5.034946 5.616155 2.627277 5.006584 2.359708 4.828340 3.699724 4.170504 4.258381 4.663424 3.571330 3.347948 2.867139 4.399424 3.146142 1.333566 6.208730 6.594869 6.523980 7.183508 0.000000 5.934861 7.257421 8.253309 8.102168 6.918451 5.753100 9.284472 5.147178 7.630941 9.031214 6.978118 4.483641 5.987461 6.114546 6.588191 5.439421 5.657446 3.316885 4.963802 2.361536 4.345994 2.997615 2.973777 5.045436 5.343429 4.853094 5.006700 4.371965 6.031688 5.091678 1.332073 5.431793 5.403188 5.805859 6.583952 2.150727 0.000000 5.973504 7.292906 8.282096 8.125702 6.942283 5.785309 9.312255 5.193736 7.669465 9.050434 6.996043 4.513357 4.709173 4.915207 5.499058 3.850290 4.089861 3.364268 4.972648 2.366796 4.324816 2.954999 2.882921 3.130773 3.226584 3.184704 3.322236 2.605458 4.217189 3.793967 1.334107 5.368432 5.729550 5.296651 6.537072 2.148503 2.159119 0.000000 C14H11BF6N3O3(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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.96951919999987 AuxInfo=1/0/N:3,2,4,1,5,22,20,21,31,32,12,36,37,38,33,34,35,18,19,6,23;13,27,16,24,25,26/E:(2,3)(4,5)(7,8)(9,10)(12,13,14,15,16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,18.2,19.2,21.1;1.3,3.3,4.3,5.1/rA:38nC3C3C3C3C3NHHHHHBC3HHC3HN2N2C3C3C3O1C3O1OCHHHCCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;;s13;s13;s13;s16;s12;s12;s18;s19;s20s21;s22;s16;s24;s24;s26;s27;s27;s27;s20;s21;s32;s32;s32;s31;s31;s31;/rC:-3.2006,-1.4584,-.5804;-4.5085,-1.8617,-.3766;-5.4314,-.9427,.1225;-5.015,.3585,.4035;-3.6942,.705,.1795;-2.8158,-.1964,-.3037;-6.4685,-1.2387,.2917;-2.4061,-2.1019,-.9656;-4.7954,-2.8874,-.6083;-5.7061,1.1052,.7946;-3.273,1.6952,.369;-1.3455,.2181,-.5335;.2372,.3917,2.5646;-.5996,-.305,2.4714;.0106,1.4364,2.7872;1.4943,-.0209,2.4017;2.3411,.6609,2.5061;-.4892,-.7797,-1.04;-1.0132,1.5473,-.2023;.7485,-.4188,-1.1796;.2372,1.8558,-.3647;1.2599,.925,-.865;2.4455,1.2432,-1.0066;1.8745,-1.4331,2.1328;2.9674,-1.8864,2.3458;.8597,-2.1548,1.6323;1.1451,-3.5111,1.3354;2.0173,-3.5861,.6728;1.3483,-4.0785,2.2558;.2566,-3.9068,.8311;1.7507,-1.4402,-1.7125;.7003,3.2558,.0326;1.2463,3.9049,-.9924;1.6024,3.1948,1.0174;-.3205,3.9871,.4771;1.1717,-2.6277,-1.8938;2.254,-1.055,-2.8842;2.7641,-1.6185,-.8632; 0.2029458 0.1693774 0.1286269 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 455 455 455 455 455 MxSgAt= 38 MxSgA2= 38. 1 open 1 1 1 -1552.35964754033 -1552.35964754 1 0.7770 1.540269843484e+03 -9.056886846327e+03 3.259982809678e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572429674 LenY= 1572217614 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7770 Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11500 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 6.64D-14 1.00D-09 XBig12= 3.06D+02 8.92D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 6.64D-14 1.00D-09 XBig12= 5.61D+01 2.22D+00. 114 vectors produced by pass 2 Test12= 6.64D-14 1.00D-09 XBig12= 2.23D+00 2.70D-01. 114 vectors produced by pass 3 Test12= 6.64D-14 1.00D-09 XBig12= 5.25D-02 3.48D-02. 114 vectors produced by pass 4 Test12= 6.64D-14 1.00D-09 XBig12= 9.75D-04 3.65D-03. 114 vectors produced by pass 5 Test12= 6.64D-14 1.00D-09 XBig12= 1.24D-05 3.71D-04. 114 vectors produced by pass 6 Test12= 6.64D-14 1.00D-09 XBig12= 1.20D-07 3.34D-05. 91 vectors produced by pass 7 Test12= 6.64D-14 1.00D-09 XBig12= 1.06D-09 2.63D-06. 32 vectors produced by pass 8 Test12= 6.64D-14 1.00D-09 XBig12= 8.76D-12 2.31D-07. 3 vectors produced by pass 9 Test12= 6.64D-14 1.00D-09 XBig12= 8.42D-14 2.78D-08. 1 vectors produced by pass 10 Test12= 6.64D-14 1.00D-09 XBig12= 1.07D-15 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 925 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.119 17.171 191.309 -18.268 15.575 118.247 287.399 11.944 214.292 -20.592 19.347 140.501 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 C C C C C N H H H H H B C H H C H N N C C C O C O O C H H H C C F F F F F F 13 13 13 13 13 14 1 1 1 1 1 11 13 1 1 13 1 14 14 13 13 13 17 13 17 17 13 1 1 1 13 13 19 19 19 19 19 19 0.01004 -0.00743 0.00986 -0.00742 0.01002 -0.02804 -0.00078 -0.00077 0.00035 0.00035 -0.00076 0.03257 0.00113 0.00011 -0.00002 0.00051 -0.00000 -0.02803 -0.02840 0.03830 0.04021 -0.04191 0.13522 0.00042 -0.00011 0.00014 -0.00001 0.00000 0.00001 0.00000 -0.01310 -0.01364 0.00680 0.00669 -0.00082 -0.00078 0.00740 0.00578 11.29178 -8.35016 11.08926 -8.34122 11.26654 -9.06021 -3.49601 -3.42145 1.57651 1.57587 -3.41439 46.71318 1.27044 0.50783 -0.08137 0.57373 -0.00746 -9.05710 -9.17565 43.05292 45.20665 -47.11988 -81.97039 0.47003 0.06476 -0.08426 -0.01101 0.01612 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0.1067803 -0.0201945 1.6175456 -0.3518325 0.2567546 0.1466213 0.2440377 -0.8127563 -0.2166462 0.1289827 -0.2371896 -0.5640754 -0.4722208 0.0810804 -0.3238275 0.1043666 -0.5486704 0.0749635 -0.3407647 0.0619335 -0.6999698 -0.5475372 -0.2598063 0.1239287 -0.1769538 -0.6911251 0.1419379 0.1027423 0.1718877 -0.3625087 -0.3653433 0.0514753 0.0138047 -0.0265379 -0.8359159 0.147105 0.0419771 0.1558725 -0.3847439 -0.5399361 -0.0521078 0.3451306 -0.0550473 -0.3731955 -0.1112245 0.3618586 -0.0891872 -0.8246769 -0.7002159 -0.2231554 -0.2377903 -0.2237371 -0.3643973 -0.0675897 -0.1578621 -0.0592657 -0.6082931 268.4593281|-21.5405477|191.7864575|-8.3484427|-20.0437003|118.429206 0.000002939 -0.000005498 0.000001399 0.000001848 0.000002223 -0.000000986 -0.000000988 -0.000001596 0.000001079 -0.000001154 0.000002159 -0.000000754 -0.000005549 -0.000004176 0.000002221 0.000002720 0.000006406 -0.000002134 0.000000054 0.000000518 -0.000000253 -0.000001414 0.000001464 -0.000000311 0.000000199 0.000000357 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-0.000000491 -0.000002293 0.000001463 0.000001529 -0.000001115 -0.000003037 0.000001910 -0.000000460 0.000006509 382.96951919999987 AuxInfo=1/0/N:3,2,4,1,5,22,20,21,31,32,12,36,37,38,33,34,35,18,19,6,23;13,27,16,24,25,26/E:(2,3)(4,5)(7,8)(9,10)(12,13,14,15,16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,18.2,19.2,21.1;1.3,3.3,4.3,5.1/rA:38nC3C3C3C3C3NHHHHHBC3HHC3HN2N2C3C3C3O1C3O1OCHHHCCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;;s13;s13;s13;s16;s12;s12;s18;s19;s20s21;s22;s16;s24;s24;s26;s27;s27;s27;s20;s21;s32;s32;s32;s31;s31;s31;/rC:3.0787,-1.642,.8784;4.3685,-2.1342,.785;5.3783,-1.3023,.3019;5.0649,.0036,-.0747;3.7573,.4413,.0409;2.7938,-.3767,.5104;6.4032,-1.6694,.219;2.2216,-2.2135,1.2422;4.5738,-3.1606,1.0892;5.8259,.684,-.4569;3.4132,1.4426,-.2284;1.3413,.1379,.618;-.0248,.2309,-2.5848;.7581,-.5086,-2.3988;.2819,1.2457,-2.8462;-1.3135,-.0954,-2.4859;-2.1066,.6293,-2.683;.3922,-.7761,1.1172;1.1166,1.4639,.1958;-.8263,-.334,1.1536;-.1194,1.8559,.2568;-1.2295,1.0183,.735;-2.399,1.4148,.7792;-1.7996,-1.4645,-2.1694;-2.9033,-1.8625,-2.4317;-.8672,-2.2166,-1.5643;-1.2572,-3.5342,-1.2165;-2.1732,-3.5188,-.6113;-1.4367,-4.1396,-2.1174;-.4301,-3.9535,-.6331;-1.9239,-1.2612,1.6704;-.4657,3.2564,-.244;-1.0338,3.9943,.7063;-1.3047,3.1943,-1.2829;.6262,3.8986,-.6562;-1.4347,-2.4693,1.9526;-2.4757,-.7807,2.7835;-2.8899,-1.426,.7651; Gaussian 16 26-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 108 C1[X(C14H11BF6N3O3)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 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 0 0 0 0 382.96951919999987 AuxInfo=1/0/N:3,2,4,1,5,22,20,21,31,32,12,36,37,38,33,34,35,18,19,6,23;13,27,16,24,25,26/E:(2,3)(4,5)(7,8)(9,10)(12,13,14,15,16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,18.2,19.2,21.1;1.3,3.3,4.3,5.1/rA:38nC3C3C3C3C3NHHHHHBC3HHC3HN2N2C3C3C3O1C3O1OCHHHCCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;;s13;s13;s13;s16;s12;s12;s18;s19;s20s21;s22;s16;s24;s24;s26;s27;s27;s27;s20;s21;s32;s32;s32;s31;s31;s31;/rC:3.0787,-1.642,.8784;4.3685,-2.1342,.785;5.3783,-1.3023,.3019;5.0649,.0036,-.0747;3.7573,.4413,.0409;2.7938,-.3767,.5104;6.4032,-1.6694,.219;2.2216,-2.2135,1.2422;4.5738,-3.1606,1.0892;5.8259,.684,-.4569;3.4132,1.4426,-.2284;1.3413,.1379,.618;-.0248,.2309,-2.5848;.7581,-.5086,-2.3988;.2819,1.2457,-2.8462;-1.3135,-.0954,-2.4859;-2.1066,.6293,-2.683;.3922,-.7761,1.1172;1.1166,1.4639,.1958;-.8263,-.334,1.1536;-.1194,1.8559,.2568;-1.2295,1.0183,.735;-2.399,1.4148,.7792;-1.7996,-1.4645,-2.1694;-2.9033,-1.8625,-2.4317;-.8672,-2.2166,-1.5643;-1.2572,-3.5342,-1.2165;-2.1732,-3.5188,-.6113;-1.4367,-4.1396,-2.1174;-.4301,-3.9535,-.6331;-1.9239,-1.2612,1.6704;-.4657,3.2564,-.244;-1.0338,3.9943,.7063;-1.3047,3.1943,-1.2829;.6262,3.8986,-.6562;-1.4347,-2.4693,1.9526;-2.4757,-.7807,2.7835;-2.8899,-1.426,.7651; chk=6_adduct_COOMe.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 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 12 12 12 12 12 14 1 1 1 1 1 11 12 1 1 12 1 14 14 12 12 12 16 12 16 16 12 1 1 1 12 12 19 19 19 19 19 19 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 0 0 0 0 0 2 1 1 1 1 1 3 0 1 1 0 1 2 2 0 0 0 0 0 0 0 0 1 1 1 0 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 5.6000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "6_adduct_COOMe.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1137 A 991 A 991 1564 1137 100 99 2704.3060269836 38 38 38 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0314813592 0.000000 1.383778 0.000000 2.395055 1.394725 0.000000 2.749796 2.407160 1.394804 0.000000 2.345558 2.749634 2.394988 1.383747 0.000000 1.348112 2.375730 2.753188 2.375877 1.348237 0.000000 3.389385 2.162448 1.091746 2.162471 3.389310 3.844933 0.000000 1.092527 2.196521 3.417552 3.838522 3.293815 2.058354 4.339200 0.000000 2.141565 1.090019 2.172673 3.407083 3.839165 3.354645 2.515451 2.540362 0.000000 3.839329 3.407143 2.172858 1.090025 2.141526 3.354779 2.515629 4.926834 4.328864 0.000000 3.294192 3.838458 3.417261 2.196011 1.092564 2.059019 4.338770 4.117060 4.926784 2.539503 0.000000 2.500845 3.788769 4.297884 3.789827 2.502360 1.544720 5.389627 2.587259 4.642381 4.643848 2.590625 0.000000 5.013239 6.020852 6.314825 5.679522 4.608969 4.230103 7.265730 5.066323 6.793194 6.242127 4.340583 3.483259 0.000000 4.172457 5.080813 5.410204 4.920638 3.981182 3.553153 6.329888 4.278501 5.810234 5.556691 3.945617 3.139975 1.092849 0.000000 5.480232 6.427308 6.509702 5.665774 4.589201 4.495383 7.440650 5.695955 7.302292 6.063063 4.086145 3.788173 1.091898 1.872087 0.000000 5.744689 6.865964 7.349082 6.819652 5.690834 5.091838 8.327135 5.557205 7.539065 7.462975 5.459261 4.091079 1.333076 2.114179 2.115096 0.000000 6.687956 7.848022 8.286411 7.656694 6.468387 5.934940 9.280182 6.497853 8.556900 8.239165 6.095470 4.798561 2.121903 3.095476 2.472169 1.092233 0.000000 2.832624 4.214983 5.079679 4.884912 3.736822 2.509048 6.142996 2.329906 4.813803 5.842503 3.982432 1.409059 3.859126 3.545066 4.450645 4.044156 4.760296 0.000000 3.736591 4.885592 5.081893 4.218358 2.836003 2.509964 6.145410 3.979896 5.842687 4.817896 2.335542 1.409600 3.248799 3.278899 3.161914 3.940563 4.401442 2.528115 0.000000 4.127355 5.510250 6.337218 6.027301 4.779940 3.677018 7.410918 3.581899 6.095503 6.919664 4.799942 2.282110 3.864890 3.893593 4.440919 3.679722 4.157690 1.296724 2.815066 0.000000 4.780076 6.028435 6.340487 5.515250 4.132387 3.679102 7.414416 4.797029 6.919897 6.101661 3.589676 2.283767 3.274810 3.662387 3.187759 3.571487 3.754400 2.815904 1.298139 2.469680 0.000000 5.065353 6.424877 7.016865 6.426856 5.067798 4.264210 8.108498 4.755201 7.160130 7.163213 4.760562 2.719897 3.618381 4.012798 3.893701 3.409034 3.550085 2.448641 2.448174 1.471888 1.470531 0.000000 6.273611 7.641663 8.252099 7.643929 6.276308 5.499700 9.343657 5.893119 8.345700 8.349314 5.898924 3.955520 4.284308 4.875054 4.512096 3.757639 3.562182 3.564413 3.563984 2.381569 2.379838 1.235650 0.000000 5.754851 6.871938 7.593209 7.325648 6.276694 5.428103 8.545913 5.326414 7.356359 8.105452 6.276378 4.494823 2.489422 2.740099 3.483721 1.486981 2.177622 4.009986 4.761747 3.642533 4.442369 3.863298 4.164644 0.000000 6.840276 7.956192 8.739100 8.516459 7.468900 6.581830 9.678543 6.315533 8.365961 9.305061 7.461682 5.596394 3.562526 3.903776 4.469690 2.377614 2.628054 4.963429 5.841929 4.416452 5.366951 4.596587 4.615758 1.202181 0.000000 4.676195 5.739270 6.582210 6.506786 5.570172 4.592650 7.505884 4.173416 6.126743 7.378222 5.787626 3.896664 2.782336 2.501004 3.866698 2.355444 3.299467 3.294164 4.536442 3.306468 4.523315 3.985259 4.585328 1.342070 2.241310 0.000000 5.173832 6.133075 7.163576 7.334062 6.521508 5.418688 8.013685 4.459986 6.281411 8.278927 6.896213 4.858228 4.191308 3.822689 5.279423 3.666080 4.495181 3.971622 5.710546 4.005552 5.702447 4.953203 5.457046 2.342185 2.642200 1.417435 0.000000 5.772652 6.830869 7.922889 8.067537 7.160855 5.983463 8.812691 4.945046 6.967192 9.037325 7.481339 5.218717 4.750882 4.566006 5.807155 3.996659 4.637142 4.134195 6.025084 3.882311 5.818837 4.825817 5.130840 2.605260 2.567222 2.075930 1.097967 0.000000 5.966686 6.793103 7.768382 7.975566 7.253963 6.241924 8.545424 5.327302 6.882347 8.875258 7.632255 5.787698 4.616625 4.252053 5.699687 4.062857 4.848806 5.012063 6.577944 5.055183 6.581618 5.897708 6.337822 2.700078 2.726731 2.080444 1.100172 1.787759 0.000000 4.465355 5.324276 6.453000 6.794547 6.107585 4.949212 7.255142 3.684586 5.351094 7.789457 6.637279 4.630717 4.634950 4.049258 5.695329 4.370192 5.292887 3.719670 5.694553 4.055917 5.885371 5.218212 5.889847 3.229688 3.704623 2.018686 1.095539 1.796582 1.803034 0.000000 5.079141 6.414097 7.429471 7.313545 6.150526 4.938061 8.462447 4.274948 6.794542 8.268539 6.276998 3.704956 4.892881 4.931297 5.616934 4.359695 4.749679 2.430158 4.341121 1.526952 3.869170 2.559931 2.860268 3.847243 4.260134 3.534494 3.734357 3.219541 4.782294 3.845308 0.000000 6.149498 7.313533 7.431851 6.418440 5.083258 4.938930 8.465172 6.273010 8.267562 6.800519 4.282013 3.705840 3.850713 4.507393 3.372428 4.120648 3.942507 4.341672 2.431068 3.869687 1.527171 2.559541 2.859400 5.270151 6.077152 5.644335 6.905447 6.996786 7.691178 7.220558 5.118648 0.000000 6.979198 8.170076 8.326627 7.330001 6.001731 5.813303 9.360718 7.030052 9.098617 7.704978 5.211534 4.529931 5.100263 5.755737 4.680330 5.195534 4.895016 4.995891 3.359699 4.356281 2.368730 2.982583 2.919377 6.217311 6.902464 6.614995 7.773366 7.712420 8.619503 8.082471 5.416843 1.330468 0.000000 6.875638 8.053265 8.209359 7.225750 5.912278 5.724131 9.237002 6.932218 8.976012 7.604575 5.141846 4.467244 3.480656 4.383130 2.959368 3.502744 3.030277 4.940059 3.323152 4.314454 2.359440 2.968647 2.935397 4.768201 5.426465 5.435838 6.729013 6.802341 7.382421 7.230407 5.381222 1.336873 2.161089 0.000000 6.250349 7.244088 7.109830 5.933854 4.716195 4.933296 8.071035 6.595962 8.274190 6.116420 3.739240 4.034498 4.194681 4.741057 3.457203 4.802277 4.718510 5.005191 2.625607 4.826939 2.358403 3.697968 4.169031 6.077616 6.985667 6.360032 7.688110 7.928194 8.426319 7.922855 6.207985 1.332043 2.149618 2.148720 0.000000 4.712652 5.929033 7.106669 7.243629 6.251609 4.933488 8.067087 3.733463 6.109511 8.274417 6.600189 4.035507 5.465104 5.252342 6.306868 5.034946 5.616155 2.627277 5.006584 2.359708 4.828340 3.699724 4.170504 4.258381 4.663424 3.571330 3.347948 2.867139 4.399424 3.146142 1.333566 6.208730 6.594869 6.523980 7.183508 0.000000 5.934861 7.257421 8.253309 8.102168 6.918451 5.753100 9.284472 5.147178 7.630941 9.031214 6.978118 4.483641 5.987461 6.114546 6.588191 5.439421 5.657446 3.316885 4.963802 2.361536 4.345994 2.997615 2.973777 5.045436 5.343429 4.853094 5.006700 4.371965 6.031688 5.091678 1.332073 5.431793 5.403188 5.805859 6.583952 2.150727 0.000000 5.973504 7.292906 8.282096 8.125702 6.942283 5.785309 9.312255 5.193736 7.669465 9.050434 6.996043 4.513357 4.709173 4.915207 5.499058 3.850290 4.089861 3.364268 4.972648 2.366796 4.324816 2.954999 2.882921 3.130773 3.226584 3.184704 3.322236 2.605458 4.217189 3.793967 1.334107 5.368432 5.729550 5.296651 6.537072 2.148503 2.159119 0.000000 C14H11BF6N3O3(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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.96951919999987 AuxInfo=1/0/N:3,2,4,1,5,22,20,21,31,32,12,36,37,38,33,34,35,18,19,6,23;13,27,16,24,25,26/E:(2,3)(4,5)(7,8)(9,10)(12,13,14,15,16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,18.2,19.2,21.1;1.3,3.3,4.3,5.1/rA:38nC3C3C3C3C3NHHHHHBC3HHC3HN2N2C3C3C3O1C3O1OCHHHCCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s6;;s13;s13;s13;s16;s12;s12;s18;s19;s20s21;s22;s16;s24;s24;s26;s27;s27;s27;s20;s21;s32;s32;s32;s31;s31;s31;/rC:-3.2006,-1.4584,-.5804;-4.5085,-1.8617,-.3766;-5.4314,-.9427,.1225;-5.015,.3585,.4035;-3.6942,.705,.1795;-2.8158,-.1964,-.3037;-6.4685,-1.2387,.2917;-2.4061,-2.1019,-.9656;-4.7954,-2.8874,-.6083;-5.7061,1.1052,.7946;-3.273,1.6952,.369;-1.3455,.2181,-.5335;.2372,.3917,2.5646;-.5996,-.305,2.4714;.0106,1.4364,2.7872;1.4943,-.0209,2.4017;2.3411,.6609,2.5061;-.4892,-.7797,-1.04;-1.0132,1.5473,-.2023;.7485,-.4188,-1.1796;.2372,1.8558,-.3647;1.2599,.925,-.865;2.4455,1.2432,-1.0066;1.8745,-1.4331,2.1328;2.9674,-1.8864,2.3458;.8597,-2.1548,1.6323;1.1451,-3.5111,1.3354;2.0173,-3.5861,.6728;1.3483,-4.0785,2.2558;.2566,-3.9068,.8311;1.7507,-1.4402,-1.7125;.7003,3.2558,.0326;1.2463,3.9049,-.9924;1.6024,3.1948,1.0174;-.3205,3.9871,.4771;1.1717,-2.6277,-1.8938;2.254,-1.055,-2.8842;2.7641,-1.6185,-.8632; 0.2029458 0.1693774 0.1286269 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1123 1123 1123 1123 1123 MxSgAt= 38 MxSgA2= 38. 1 open 1 1 1 -1553.35895474540 -1553.54828110528 -0.189326359879 -1554.12956980857 -0.581288703292 -1554.13143670449 -0.001866895926 -1554.13146512356 -0.000028419065 -1554.13149999406 -0.000034870501 -1554.13150184533 -0.000001851274 -1554.13150267853 -0.000000833193 -1554.13150304080 -0.000000362272 -1554.13150326842 -0.000000227620 -1554.13150331063 -0.000000042215 -1554.13150333052 -0.000000019888 -1554.13150333709 -0.000000006567 -1554.13150333961 -0.000000002522 -1554.13150334060 -0.000000000992 -1554.13150334075 -0.000000000146 -1554.13150334083 -0.000000000080 -1554.13150334 17 0.7749 1.547722100880e+03 -9.067308927040e+03 3.261180777195e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570254424 LenY= 1568960518 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7749 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 C C C C C N H H H H H B C H H C H N N C C C O C O O C H H H C C F F F F F F 13 13 13 13 13 14 1 1 1 1 1 11 13 1 1 13 1 14 14 13 13 13 17 13 17 17 13 1 1 1 13 13 19 19 19 19 19 19 0.00357 -0.00362 0.00348 -0.00361 0.00357 -0.01641 -0.00074 -0.00071 0.00032 0.00032 -0.00071 0.00882 0.00049 0.00014 -0.00003 0.00046 -0.00000 -0.01499 -0.01523 0.00978 0.01048 -0.02861 0.04223 0.00030 -0.00005 -0.00013 -0.00001 0.00000 0.00001 0.00000 -0.00981 -0.01025 0.00380 0.00374 -0.00070 -0.00067 0.00415 0.00306 4.01493 -4.06498 3.90966 -4.06078 4.00878 -5.30191 -3.29295 -3.17509 1.43160 1.43140 -3.17045 12.65480 0.55257 0.61502 -0.12938 0.51891 -0.01267 -4.84254 -4.92094 10.99176 11.77899 -32.16255 -25.59730 0.33227 0.02792 0.08135 -0.00988 0.01546 0.04009 0.00293 -11.02439 -11.52811 16.00081 15.74413 -2.94109 -2.80548 17.46817 12.87427 1.43263 -1.45049 1.39506 -1.44899 1.43043 -1.89185 -1.17501 -1.13295 0.51083 0.51076 -1.13130 4.51555 0.19717 0.21945 -0.04617 0.18516 -0.00452 -1.72794 -1.75591 3.92213 4.20304 -11.47640 -9.13375 0.11856 0.00996 0.02903 -0.00353 0.00552 0.01431 0.00104 -3.93378 -4.11352 5.70949 5.61790 -1.04945 -1.00107 6.23308 4.59386 1.33924 -1.35593 1.30412 -1.35453 1.33719 -1.76853 -1.09841 -1.05910 0.47753 0.47746 -1.05755 4.22119 0.18432 0.20515 -0.04316 0.17309 -0.00423 -1.61530 -1.64145 3.66646 3.92905 -10.72827 -8.53834 0.11083 0.00931 0.02713 -0.00330 0.00516 0.01337 0.00098 -3.67734 -3.84537 5.33730 5.25168 -0.98104 -0.93581 5.82675 4.29439 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 -0.019779 0.012309 -0.021150 0.012081 -0.019506 0.024636 0.003625 0.000494 0.001687 0.001291 0.000712 -0.066239 -0.002774 -0.001437 -0.001792 -0.000391 -0.001072 0.017786 0.022554 -0.124138 -0.129525 0.031869 -0.695980 -0.001151 -0.000018 -0.001840 -0.000861 -0.000769 -0.000532 -0.000790 -0.003382 -0.002974 0.004702 0.008557 -0.000897 -0.003156 0.022912 0.030825 -0.020482 0.008816 -0.022367 0.009115 -0.021561 0.026682 -0.003115 0.001377 -0.000727 -0.000222 0.001234 -0.063795 -0.003475 -0.002371 -0.001667 -0.001468 -0.002238 0.017536 0.014779 -0.093331 -0.093674 -0.007355 -0.585467 -0.000263 0.000529 0.000325 0.001344 0.001592 0.000664 0.001565 0.003360 0.002793 0.017811 0.006475 -0.001631 0.000812 -0.016114 -0.011446 0.040261 -0.021124 0.043517 -0.021195 0.041067 -0.051318 -0.000510 -0.001871 -0.000959 -0.001069 -0.001946 0.130034 0.006248 0.003808 0.003460 0.001858 0.003310 -0.035322 -0.037334 0.217469 0.223200 -0.024514 1.281447 0.001414 -0.000510 0.001515 -0.000483 -0.000823 -0.000131 -0.000775 0.000022 0.000181 -0.022514 -0.015033 0.002528 0.002344 -0.006798 -0.019380 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 -0.003712 0.002873 -0.004246 0.003363 -0.004458 0.005104 0.001880 0.000177 0.000222 0.001045 -0.000183 -0.013591 0.002284 0.000959 0.000152 -0.000287 -0.000136 0.009312 0.000329 -0.024341 -0.026889 0.012930 -0.126800 -0.000720 -0.000822 -0.000126 -0.000313 -0.000715 -0.000213 0.000056 -0.001083 -0.002003 0.029817 0.029668 -0.003051 0.001982 -0.015657 -0.017660 0.016993 -0.008613 0.017203 -0.008367 0.015915 -0.020819 -0.000390 -0.000665 -0.000614 -0.000273 -0.000748 0.049900 -0.002342 0.000107 -0.000838 0.001231 0.001555 -0.014586 -0.013968 0.068260 0.073561 -0.010692 0.414368 0.000974 0.001441 -0.000870 0.000121 0.000224 0.000121 -0.000072 0.000085 -0.000133 -0.000038 0.012711 -0.000572 0.001688 -0.025326 -0.009246 -0.020723 0.009616 -0.021373 0.009571 -0.020055 0.025314 -0.001310 0.001209 0.000076 0.000009 0.001113 -0.063837 -0.003702 -0.001355 0.001056 -0.001286 -0.000607 0.013219 0.010916 -0.110635 -0.121991 0.007241 -0.623057 -0.002344 -0.001096 -0.003319 -0.001296 -0.001035 -0.000873 -0.000916 0.001472 0.001421 -0.001083 0.014718 -0.000559 0.000315 0.011005 0.002190 -0.3723 0.8573 0.3557 0.897 0.4307 -0.0992 0.2382 -0.2822 0.9293 -0.0275 -0.0234 0.0509 -3.686 -3.145 6.831 -1.315 -1.122 2.438 -1.23 -1.049 2.279 1 C 13 0.23 -0.276 0.9332 -0.1087 0.9457 0.3065 0.9671 0.1719 -0.1875 -0.0261 0.0116 0.0145 -3.501 1.557 1.944 -1.249 0.556 0.694 -1.168 0.519 0.649 2 C 13 -0.2118 0.9225 0.3227 0.9501 0.2718 -0.1534 0.2293 -0.2741 0.934 -0.0289 -0.0251 0.054 -3.874 -3.374 7.248 -1.382 -1.204 2.586 -1.292 -1.125 2.418 3 C 13 0.229 -0.2758 0.9335 -0.3109 0.8881 0.3386 0.9224 0.3678 -0.1176 -0.0261 0.0116 0.0145 -3.499 1.555 1.944 -1.249 0.555 0.694 -1.167 0.519 0.649 4 C 13 -0.0454 0.9558 0.2903 0.9724 0.1088 -0.2063 0.2288 -0.273 0.9344 -0.0274 -0.0234 0.0508 -3.682 -3.137 6.82 -1.314 -1.12 2.433 -1.228 -1.047 2.275 5 C 13 0.2349 -0.2736 0.9327 0.9501 0.2675 -0.1608 -0.2055 0.9239 0.3228 -0.064 0.0296 0.0344 -2.468 1.141 1.326 -0.881 0.407 0.473 -0.823 0.381 0.442 6 N 14 -0.2109 0.9227 0.3226 0.2288 -0.2742 0.934 0.9503 0.2708 -0.1533 -0.004 -2.0E-4 0.0042 -2.136 -0.118 2.254 -0.762 -0.042 0.804 -0.712 -0.039 0.752 7 H 1 0.2284 -0.3041 0.9248 0.9729 0.1057 -0.2055 -0.0352 0.9467 0.32 -0.0024 7.0E-4 0.0018 -1.298 0.349 0.949 -0.463 0.125 0.339 -0.433 0.116 0.317 8 H 1 0.2256 -0.2971 0.9278 -0.0096 0.9516 0.3071 0.9742 0.0782 -0.2118 -0.0011 -7.0E-4 0.0018 -0.604 -0.376 0.981 -0.216 -0.134 0.35 -0.202 -0.126 0.327 9 H 1 0.2168 -0.2574 0.9417 -0.4023 0.8553 0.3264 0.8895 0.4496 -0.0819 -0.0011 -7.0E-4 0.0018 -0.605 -0.379 0.984 -0.216 -0.135 0.351 -0.202 -0.126 0.328 10 H 1 0.2072 -0.2744 0.939 0.8966 0.4372 -0.0701 -0.3913 0.8565 0.3366 -0.0024 7.0E-4 0.0018 -1.3 0.363 0.937 -0.464 0.13 0.334 -0.434 0.121 0.312 11 H 1 -0.2312 0.9159 0.3282 0.9473 0.2889 -0.1388 0.2219 -0.2788 0.9343 -0.0832 -0.0777 0.1609 -14.252 -13.302 27.555 -5.086 -4.747 9.832 -4.754 -4.437 9.191 12 B 11 -0.5373 0.8295 0.1525 0.802 0.4467 0.3965 -0.2608 -0.3354 0.9053 -0.0056 -0.0027 0.0083 -0.756 -0.357 1.113 -0.27 -0.127 0.397 -0.252 -0.119 0.371 13 C 13 -0.4822 0.8586 0.1738 0.8759 0.4687 0.1147 -0.017 -0.2076 0.9781 -0.0032 -9.0E-4 0.0041 -1.699 -0.485 2.184 -0.606 -0.173 0.779 -0.567 -0.162 0.729 14 H 1 0.7168 -0.6586 0.229 0.6828 0.7295 -0.0393 -0.1412 0.1846 0.9726 -0.0022 -0.0016 0.0038 -1.174 -0.844 2.018 -0.419 -0.301 0.72 -0.391 -0.282 0.673 15 H 1 -0.1085 0.9298 0.3518 0.9237 0.2251 -0.3101 0.3675 -0.2913 0.8832 -0.0019 -9.0E-4 0.0028 -0.258 -0.117 0.375 -0.092 -0.042 0.134 -0.086 -0.039 0.125 16 C 13 -0.0395 0.9922 0.1183 0.9527 0.073 -0.2949 0.3012 -0.101 0.9482 -0.0023 -0.0016 0.0039 -1.23 -0.834 2.064 -0.439 -0.298 0.737 -0.41 -0.278 0.689 17 H 1 0.262 -0.2446 0.9335 -0.6303 0.6892 0.3575 0.7308 0.6821 -0.0264 -0.0429 0.0159 0.027 -1.654 0.612 1.041 -0.59 0.218 0.372 -0.552 0.204 0.347 18 N 14 0.2074 -0.1845 0.9607 0.2453 0.9605 0.1315 0.947 -0.2084 -0.2444 -0.0424 0.0164 0.0261 -1.637 0.631 1.006 -0.584 0.225 0.359 -0.546 0.21 0.336 19 N 14 0.954 0.2844 -0.0946 -0.2378 0.9104 0.3385 0.1824 -0.3004 0.9362 -0.1382 -0.1281 0.2663 -18.54 -17.19 35.73 -6.616 -6.134 12.75 -6.184 -5.734 11.918 20 C 13 0.9669 0.2263 -0.1183 -0.1728 0.921 0.3492 0.1879 -0.3172 0.9295 -0.1448 -0.1349 0.2797 -19.433 -18.101 37.534 -6.934 -6.459 13.393 -6.482 -6.038 12.52 21 C 13 0.2348 -0.4047 0.8838 -0.1723 0.8775 0.4476 0.9567 0.2574 -0.1363 -0.0307 -0.0062 0.0369 -4.116 -0.832 4.948 -1.469 -0.297 1.765 -1.373 -0.278 1.65 22 C 13 0.9607 0.2519 -0.117 -0.2034 0.9249 0.3213 0.1891 -0.2849 0.9397 -0.7797 -0.7741 1.5538 56.418 56.011 -112.428 20.131 19.986 -40.117 18.819 18.683 -37.502 23 O 17 0.0585 0.8243 0.5631 0.9644 0.099 -0.2451 0.2578 -0.5575 0.7892 -0.0019 -0.0015 0.0034 -0.257 -0.198 0.455 -0.092 -0.07 0.162 -0.086 -0.066 0.152 24 C 13 -0.5723 0.1765 0.8008 0.5905 0.7663 0.2531 -0.569 0.6177 -0.5428 -0.0018 -5.0E-4 0.0022 0.129 0.034 -0.163 0.046 0.012 -0.058 0.043 0.011 -0.054 25 O 17 0.5491 0.6113 0.5699 0.8303 -0.4767 -0.2886 -0.0953 -0.6317 0.7693 -0.0029 -0.0015 0.0043 0.209 0.106 -0.315 0.074 0.038 -0.112 0.07 0.035 -0.105 26 O 17 0.1351 0.4688 0.8729 0.9843 0.0376 -0.1725 -0.1137 0.8825 -0.4563 -0.0012 -9.0E-4 0.0021 -0.156 -0.12 0.276 -0.056 -0.043 0.098 -0.052 -0.04 0.092 27 C 13 0.1406 0.3742 0.9166 0.9588 0.1795 -0.2203 -0.247 0.9098 -0.3336 -0.0012 -0.001 0.0022 -0.646 -0.509 1.155 -0.231 -0.182 0.412 -0.216 -0.17 0.385 28 H 1 0.1041 0.5493 0.8291 0.9853 0.0564 -0.1611 -0.1352 0.8337 -0.5354 -7.0E-4 -6.0E-4 0.0013 -0.371 -0.301 0.672 -0.132 -0.107 0.24 -0.124 -0.1 0.224 29 H 1 0.1586 0.3181 0.9347 0.9869 -0.0786 -0.1407 0.0287 0.9448 -0.3264 -0.0011 -8.0E-4 0.0019 -0.587 -0.418 1.005 -0.209 -0.149 0.359 -0.196 -0.14 0.335 30 H 1 0.9805 0.1729 -0.0937 0.1458 -0.319 0.9365 -0.132 0.9318 0.338 -0.0036 -5.0E-4 0.004 -0.481 -0.063 0.543 -0.171 -0.022 0.194 -0.16 -0.021 0.181 31 C 13 0.9458 0.3138 -0.0842 0.1851 -0.3075 0.9334 -0.267 0.8983 0.3489 -0.0036 -3.0E-4 0.0039 -0.487 -0.042 0.529 -0.174 -0.015 0.189 -0.162 -0.014 0.176 32 C 13 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 BPR 2024-06-26T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1554.1315033 S2=0.774915 S2-1=0. S2A=0.750413 RMSD=7.431e-09 Dipole=5.8287603,-1.6892067,0.0207987 Quadrupole=16.2391674,-6.1887559,-10.0504116,-8.020051,-0.036365,-3.3871445 PG=C01 [X(C14H11B1F6N3O3)] 0 3.0786609419 -1.6419692136 0.8783815183 0 4.3685417073 -2.1342404164 0.785011456 0 5.3783416808 -1.3023034564 0.3018532784 0 5.0648859838 0.0036277628 -0.0746650719 0 3.757265995 0.4412588988 0.0409455066 0 2.7937988282 -0.3767257403 0.5103880267 0 6.4031768801 -1.6693973096 0.2190072399 0 2.2215995618 -2.2135172013 1.2422399021 0 4.5738243225 -3.1606406916 1.0891546923 0 5.8259396918 0.683981762 -0.456856104 0 3.4132001895 1.4426439797 -0.2283906316 0 1.3413231056 0.1379473366 0.6180315756 0 -0.0247523704 0.2308853963 -2.5848256384 0 0.758062373 -0.5086464553 -2.3987822544 0 0.2819024571 1.245726037 -2.8461726276 0 -1.3134978893 -0.0953686189 -2.4859046852 0 -2.1066072405 0.6292822573 -2.6829615598 0 0.3922150886 -0.7760959762 1.1171982194 0 1.1165950318 1.4639037479 0.1957653944 0 -0.826271083 -0.3339877136 1.1536041113 0 -0.1194483451 1.8558677318 0.2568018963 0 -1.2295077801 1.0182793971 0.7350026229 0 -2.3989660776 1.4148193639 0.7792047406 0 -1.7996333129 -1.4645366706 -2.1694170058 0 -2.9032939295 -1.8624741501 -2.4317489366 0 -0.8672271078 -2.2165855598 -1.5642775599 0 -1.2571729806 -3.5342027542 -1.2165004461 0 -2.1731654567 -3.5188401831 -0.6113120656 0 -1.4366886312 -4.1396046428 -2.1174113427 0 -0.4301010451 -3.9535306343 -0.6331302163 0 -1.9238718345 -1.2612073997 1.6704401851 0 -0.4656554345 3.256444858 -0.2439743124 0 -1.033773009 3.9942941021 0.706271414 0 -1.3046547695 3.1943142473 -1.2829393918 0 0.6261935574 3.8985607253 -0.6561536271 0 -1.4347227272 -2.4693105645 1.9526064957 0 -2.4757204684 -0.7806649958 2.7835267902 0 -2.8898619033 -1.4259652558 0.7651444111