Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 26-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 34 34 85 86 377 (5D, 7F) def2SVP 96 96 C1[X(C12H11BF6N3O)] C1[X(C12H11BF6N3O)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 326.9493191999999 0 2 AuxInfo=1/0/N:3,2,4,1,5,12,13,27,28,14,32,33,34,29,30,31,21,20,6;15,23,18,22/E:(2,3)(4,5)(6,7)(8,9)(11,12,13,14,15,16)(17,18);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.2,18.2;1.3,3.3/rA:34nC3C3C3C3C3NHHHHHC3C3BC3HHC3HN2N2OCHHHCCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;;s15;s15;s15;s18;s13s14;s12s14;s18;s22;s23;s23;s23;s12;s13;s28;s28;s28;s27;s27;s27;/rC:3.3745,1.2233,-.1982;4.7558,1.1877,-.2491;5.4283,.0828,.2756;4.6898,-.9586,.8393;3.31,-.8716,.8635;2.6769,.206,.3514;6.5183,.0338,.2451;2.763,2.0429,-.5818;5.2963,2.0214,-.6975;5.1774,-1.8384,1.2594;2.6489,-1.634,1.2816;-.781,1.0448,.1835;-.8136,-.2639,.8686;1.1691,.2579,.3703;1.2154,-1.1237,-2.0713;1.6578,-1.9944,-1.5838;1.8582,-.331,-2.4523;-.1039,-1.0559,-2.2806;-.5608,-.1896,-2.7772;.3861,-.7523,1.023;.4401,1.3958,-.1208;-.9511,-1.9957,-1.8463;-2.2917,-1.8858,-2.2706;-2.8687,-2.623,-1.7008;-2.6947,-.8836,-2.0608;-2.3851,-2.106,-3.3476;-1.959,1.8967,-.2152;-2.0276,-.9686,1.4216;-3.0709,-.8847,.5782;-2.4202,-.4258,2.5808;-1.7939,-2.2561,1.6397;-2.5321,1.4361,-1.347;-2.9094,1.9088,.7241;-1.6012,3.1537,-.4474; /usr/local/CompChem/Gaussian/g16/g16 Output=11_adduct_OMe.log chk=11_adduct_OMe.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 12 12 12 12 12 14 1 1 1 1 1 12 12 11 12 1 1 12 1 14 14 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 12.0000000 12.0000000 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 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 0 0 3 0 1 1 0 1 2 2 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 (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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 14 14 15 15 15 18 18 22 23 23 23 25 27 27 27 28 28 28 2 6 8 3 9 4 7 5 10 6 11 14 13 21 27 20 28 20 21 16 17 18 19 22 23 24 25 26 32 32 33 34 29 30 31 1.3827 1.3505 1.0921 1.3958 1.0901 1.3956 1.0915 1.3828 1.0901 1.3506 1.0922 1.5088 1.4775 1.3065 1.5075 1.3044 1.5088 1.4352 1.4378 1.0915 1.0894 1.3375 1.0981 1.3377 1.4105 1.0959 1.1003 1.1033 2.4324 1.3496 1.3363 1.3274 1.3441 1.3389 1.3266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 21 12 12 20 6 6 20 16 16 17 15 15 19 13 12 18 22 22 22 24 24 25 23 12 12 12 32 32 33 13 13 13 29 29 30 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 15 15 15 18 18 18 20 21 22 23 23 23 23 23 23 25 27 27 27 27 27 27 28 28 28 28 28 28 32 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 14 14 21 27 27 20 28 28 20 21 21 17 18 18 19 22 22 14 14 23 24 25 26 25 26 26 32 32 33 34 33 34 34 29 30 31 30 31 31 27 120.7681 124.4571 114.7747 119.2016 119.39 121.4084 119.1822 120.4061 120.4117 119.2156 121.4155 119.3688 120.7523 124.5188 114.7289 120.88 119.692 119.4165 111.5024 127.3006 121.1273 111.4848 126.9705 121.4495 121.7834 121.9838 115.8296 119.8346 120.6737 119.3632 121.4144 122.5614 115.9466 100.6275 100.4724 116.7129 106.9523 111.2012 111.0094 108.7097 109.1942 109.6918 154.1659 111.144 112.0175 111.7635 106.8945 106.9179 107.8263 111.4324 111.3389 111.8293 106.8771 107.49 107.6261 126.8669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 21 21 27 27 13 27 13 13 13 21 21 21 12 28 12 12 12 20 20 20 6 21 6 20 16 16 17 17 15 19 18 18 18 22 24 26 23 12 33 34 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 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 22 22 22 23 23 23 25 27 27 27 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 14 14 14 14 13 13 13 13 21 21 27 27 27 27 27 27 20 20 28 28 28 28 28 28 20 20 21 21 18 18 18 18 22 22 23 23 23 25 25 25 32 32 32 32 3 9 3 9 5 14 5 14 4 7 4 7 5 10 5 10 6 11 6 11 1 14 1 14 20 21 20 21 20 28 20 28 14 14 32 33 34 32 33 34 14 14 29 30 31 29 30 31 13 13 12 12 19 22 19 22 23 23 24 25 26 32 32 32 27 25 25 25 0.0342 -179.9707 -179.9999 -0.0048 -0.069 -178.8256 179.9619 1.2053 -0.0297 179.9555 179.9753 -0.0395 0.0587 179.9898 -179.9265 0.0046 -0.0936 179.966 179.9739 0.0335 0.0992 178.8592 -179.9549 -1.1949 -175.6524 -3.2454 5.5726 177.9797 0.8032 177.2662 177.7621 -5.7749 1.0495 -176.1247 -79.0086 40.4961 161.6274 97.6858 -142.8096 -21.6782 -2.1779 -178.8657 42.4326 -76.7896 162.7669 -141.4259 99.352 -21.0915 175.9067 3.0595 -175.4263 -2.5947 -179.4896 3.8442 -3.6165 179.7173 -172.6292 10.5347 -170.9085 -52.3582 70.0627 7.287 124.7749 -115.8922 -49.8735 33.0392 -89.4773 155.2584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 400 A 377 A 652 400 2115.9363308825 34 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 45 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00146 0.00460 0.00684 0.00746 0.00893 0.01519 0.01597 0.01736 0.01991 0.02148 0.02184 0.02226 0.02239 0.02252 0.02283 0.02372 0.02420 0.02529 0.02798 0.02936 0.03245 0.03764 0.04422 0.06010 0.08285 0.09021 0.09251 0.10229 0.11374 0.11727 0.11923 0.12707 0.14577 0.15728 0.15951 0.15987 0.15991 0.16000 0.16000 0.16013 0.16068 0.18470 0.19437 0.21423 0.21884 0.22023 0.22070 0.22858 0.23505 0.24584 0.24910 0.25012 0.25066 0.25313 0.25920 0.27241 0.28333 0.29412 0.31153 0.31667 0.32512 0.33069 0.33385 0.33854 0.34105 0.34546 0.34617 0.34638 0.34662 0.34802 0.34805 0.34898 0.35515 0.36978 0.38969 0.40506 0.43543 0.43595 0.46137 0.46591 0.47054 0.48643 0.50229 0.53179 0.54354 0.56418 0.57511 0.57778 0.58473 0.58704 0.60779 0.61727 0.63473 0.66641 2.35550 -2.32184155e-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 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 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 2.61552 2.54796 2.06242 2.63303 2.05949 2.63897 2.06299 2.61104 2.05966 2.55033 2.06297 2.85152 2.78778 2.47405 2.84815 2.47096 2.85187 2.71232 2.70863 2.06439 2.05945 2.52175 2.07515 2.54585 2.66919 2.07148 2.08370 2.08390 5.11881 2.54666 2.52365 2.50912 2.53859 2.52460 2.51132 2.10633 2.17130 2.00555 2.07859 2.08360 2.12093 2.08315 2.10054 2.09948 2.07849 2.11949 2.08520 2.10664 2.17206 2.00449 2.11289 2.08470 2.08436 1.94489 2.22144 2.11068 1.94456 2.21323 2.12524 2.13447 2.12506 2.02241 2.08125 2.10966 2.09222 2.13409 2.13342 2.01434 1.75648 1.75595 2.03255 1.87096 1.94356 1.93308 1.89431 1.91609 1.90517 2.94820 1.92654 1.95892 1.95160 1.86927 1.87029 1.88304 1.93209 1.95596 1.94508 1.87308 1.87374 1.88020 1.82859 0.01759 -3.13616 -3.12137 0.00806 -0.02741 -3.11534 3.11179 0.02387 -0.00018 3.13628 -3.12935 0.00712 -0.00761 3.13278 3.13911 -0.00369 -0.00163 3.13866 3.14114 -0.00175 0.01929 3.10723 -3.12112 -0.03319 -3.11893 0.07847 0.07544 -3.01034 0.00710 -3.11543 3.02913 -0.09340 0.01148 -3.01924 -1.42630 0.65753 2.77655 1.58549 -2.61386 -0.49485 -0.02142 3.10222 0.82380 -1.26668 2.90791 -2.29692 1.89579 -0.21280 -3.05795 0.03090 3.06236 -0.02680 -3.13104 0.06868 -0.00027 -3.08374 -2.76944 0.42656 -2.88048 -0.81090 1.31267 -0.00142 2.05411 -2.14113 -1.10091 0.13836 -1.99898 2.26738 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 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 0.00001 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 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00029 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00004 0.00000 0.00002 -0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00018 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00000 -0.00003 0.00002 -0.00001 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-0.00004 0.00047 0.00047 0.00046 0.00045 0.00045 0.00044 -0.00003 0.00005 -0.00046 -0.00048 -0.00046 -0.00055 -0.00057 -0.00054 0.00002 -0.00001 0.00002 0.00005 0.00001 -0.00003 -0.00001 -0.00005 -0.00020 -0.00023 0.00002 0.00003 0.00003 -0.00044 -0.00043 -0.00044 0.00092 -0.00042 -0.00042 -0.00042 2.61552 2.54796 2.06242 2.63303 2.05949 2.63897 2.06299 2.61104 2.05966 2.55033 2.06297 2.85151 2.78779 2.47404 2.84816 2.47096 2.85187 2.71231 2.70864 2.06439 2.05945 2.52175 2.07515 2.54584 2.66919 2.07147 2.08369 2.08390 5.11909 2.54665 2.52366 2.50911 2.53857 2.52460 2.51133 2.10633 2.17130 2.00556 2.07859 2.08360 2.12093 2.08315 2.10054 2.09948 2.07850 2.11949 2.08520 2.10664 2.17206 2.00449 2.11289 2.08470 2.08435 1.94489 2.22141 2.11071 1.94456 2.21326 2.12521 2.13447 2.12506 2.02241 2.08125 2.10966 2.09222 2.13408 2.13342 2.01435 1.75648 1.75595 2.03255 1.87097 1.94356 1.93308 1.89432 1.91608 1.90517 2.94842 1.92654 1.95892 1.95160 1.86927 1.87029 1.88303 1.93211 1.95596 1.94506 1.87308 1.87374 1.88019 1.82860 0.01761 -3.13615 -3.12136 0.00807 -0.02743 -3.11534 3.11178 0.02386 -0.00018 3.13628 -3.12935 0.00711 -0.00762 3.13277 3.13910 -0.00369 -0.00163 3.13868 3.14114 -0.00174 0.01930 3.10723 -3.12112 -0.03320 -3.11888 0.07855 0.07550 -3.01025 0.00716 -3.11544 3.02917 -0.09343 0.01142 -3.01929 -1.42583 0.65800 2.77701 1.58594 -2.61341 -0.49440 -0.02145 3.10226 0.82333 -1.26716 2.90745 -2.29746 1.89523 -0.21334 -3.05793 0.03088 3.06238 -0.02675 -3.13103 0.06865 -0.00028 -3.08379 -2.76964 0.42632 -2.88046 -0.81087 1.31270 -0.00186 2.05368 -2.14156 -1.09999 0.13793 -1.99941 2.26696 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001359 0.000274 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.452166e-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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 14 14 15 15 15 18 18 22 23 23 23 25 27 27 27 28 28 28 2 6 8 3 9 4 7 5 10 6 11 14 13 21 27 20 28 20 21 16 17 18 19 22 23 24 25 26 32 32 33 34 29 30 31 1.3841 1.3483 1.0914 1.3933 1.0898 1.3965 1.0917 1.3817 1.0899 1.3496 1.0917 1.509 1.4752 1.3092 1.5072 1.3076 1.5091 1.4353 1.4333 1.0924 1.0898 1.3345 1.0981 1.3472 1.4125 1.0962 1.1026 1.1028 2.7088 1.3476 1.3355 1.3278 1.3434 1.336 1.3289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 21 12 12 20 6 6 20 16 16 17 15 15 19 13 12 18 22 22 22 24 24 25 23 12 12 12 32 32 33 13 13 13 29 29 30 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 15 15 15 18 18 18 20 21 22 23 23 23 23 23 23 25 27 27 27 27 27 27 28 28 28 28 28 28 32 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 14 14 21 27 27 20 28 28 20 21 21 17 18 18 19 22 22 14 14 23 24 25 26 25 26 26 32 32 33 34 33 34 34 29 30 31 30 31 31 27 120.6836 124.4065 114.9098 119.0944 119.3817 121.5201 119.3557 120.3522 120.2914 119.089 121.4378 119.4732 120.7013 124.4497 114.8489 121.0599 119.4443 119.4251 111.4341 127.2789 120.9331 111.4151 126.8087 121.7671 122.296 121.7572 115.8755 119.2468 120.8747 119.8756 122.2742 122.2359 115.4132 100.6389 100.6084 116.4564 107.1983 111.358 110.7572 108.5362 109.7837 109.1582 168.9192 110.3825 112.2377 111.8183 107.1014 107.1597 107.8902 110.7006 112.0684 111.4447 107.3194 107.3572 107.7277 104.7704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 21 21 27 27 13 27 13 13 13 21 21 21 12 28 12 12 12 20 20 20 6 21 6 20 16 16 17 17 15 19 18 18 18 22 24 26 23 12 33 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 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 22 22 22 23 23 23 25 27 27 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 14 14 14 14 13 13 13 13 21 21 27 27 27 27 27 27 20 20 28 28 28 28 28 28 20 20 21 21 18 18 18 18 22 22 23 23 23 25 25 25 32 32 32 3 9 3 9 5 14 5 14 4 7 4 7 5 10 5 10 6 11 6 11 1 14 1 14 20 21 20 21 20 28 20 28 14 14 32 33 34 32 33 34 14 14 29 30 31 29 30 31 13 13 12 12 19 22 19 22 23 23 24 25 26 32 32 32 27 25 25 1.0081 -179.6885 -178.8414 0.462 -1.5706 -178.4956 178.2924 1.3675 -0.0104 179.6957 -179.2984 0.4077 -0.4362 179.4949 179.8575 -0.2114 -0.0936 179.8321 179.9739 -0.1004 1.1055 178.031 -178.827 -1.9015 -178.7018 4.4962 4.3225 -172.4795 0.4066 -178.5009 173.5562 -5.3513 0.6576 -172.9899 -81.721 37.6738 159.0845 90.8419 -149.7632 -28.3526 -1.2272 177.744 47.2001 -72.5753 166.6109 -131.6036 108.621 -12.1928 -175.2078 1.7702 175.4603 -1.5354 -179.3955 3.935 -0.0158 -176.6853 -158.6773 24.44 -165.0395 -46.4611 75.2104 -0.0814 117.6918 -122.6775 -63.0773 7.9272 -114.5333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0287655270 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 0 326.9493191999999 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2.302586 1.433344 3.989337 4.577872 4.384050 3.247279 3.065023 2.431094 0.000000 3.684421 4.523636 4.814603 4.351729 3.486182 3.110143 5.723070 3.880580 5.267076 5.003161 3.551178 3.693081 3.657182 2.902157 2.348112 2.622404 3.328737 1.347207 2.071374 3.257295 3.315771 0.000000 4.871575 5.840511 6.105732 5.474033 4.446064 4.112477 7.041125 4.957527 6.611451 6.024830 4.203373 3.576220 3.315235 3.444513 3.572036 3.966972 4.431878 2.346400 2.508100 3.294066 3.709828 1.412475 0.000000 5.120025 6.074848 6.153083 5.298269 4.203676 4.119477 7.096524 5.356034 6.962610 5.713078 3.705714 3.728178 3.020639 3.417788 4.368682 4.579217 5.312460 3.232998 3.506430 2.850205 3.993516 2.027883 1.096178 0.000000 5.019635 6.151473 6.612540 6.065226 4.924052 4.332322 7.605515 4.884216 6.860657 6.724460 4.714706 2.845341 2.845698 3.351844 3.907478 4.527786 4.586278 2.575173 2.271295 3.235778 3.228789 2.084550 1.102647 1.784918 0.000000 5.738711 6.594248 6.813031 6.220937 5.326077 5.076228 7.670285 5.822139 7.305755 6.694964 5.094497 4.566223 4.348680 4.523777 3.871711 4.245960 4.674617 2.767651 2.891619 4.375007 4.718720 2.077307 1.102750 1.798876 1.797214 0.000000 5.355370 6.726965 7.591308 7.285554 6.029453 4.955173 8.657775 4.721881 7.244930 8.160695 5.979831 1.507175 2.672323 3.575468 5.599367 6.421711 5.841789 4.553398 3.828336 3.746014 2.452389 4.649573 4.311189 4.642482 3.318856 5.102463 0.000000 6.052535 7.316308 7.622001 6.751869 5.377895 4.974386 8.690547 6.000831 8.192228 7.271358 4.739406 2.668635 1.509146 3.585560 6.635063 7.064203 7.345293 5.444989 5.239180 2.462735 3.749183 4.663127 3.912643 3.396431 3.409718 4.762409 3.294244 0.000000 6.731094 8.019944 8.411247 7.611384 6.255847 5.761685 9.479170 6.564419 8.834720 8.161944 5.680003 3.030184 2.348489 4.348207 6.718300 7.274257 7.363569 5.426076 5.030984 3.436839 4.224790 4.756370 3.718678 3.404172 3.024048 4.347016 3.138156 1.343362 0.000000 6.756032 8.040063 8.395631 7.557162 6.189846 5.735937 9.465296 6.628735 8.880961 8.084765 5.571294 3.229999 2.361631 4.334838 7.709517 8.165338 8.345930 6.564431 6.286808 3.306792 4.355122 5.882409 5.212278 4.725952 4.623895 6.071564 3.597851 1.335959 2.158229 0.000000 6.465958 7.602082 7.667922 6.612644 5.303327 5.235786 8.685947 6.624918 8.570259 6.942575 4.456919 3.749072 2.347349 4.073108 7.032926 7.289830 7.874725 5.881552 5.878282 2.697846 4.622080 4.852997 4.064098 3.237303 3.893601 4.824349 4.561262 1.328931 2.153103 2.152218 0.000000 5.850633 7.167271 8.007891 7.705769 6.489040 5.474806 9.049413 5.241056 7.662588 8.553344 6.427433 2.345745 3.283900 4.181981 5.307442 6.214090 5.524226 4.165203 3.268948 4.317065 3.149379 4.348582 3.796766 4.329101 2.708757 4.351920 1.347635 3.723596 3.117770 4.307013 4.865372 0.000000 6.441059 7.824739 8.612816 8.185923 6.867484 5.902359 9.695036 5.867837 8.393943 8.994083 6.661155 2.361884 3.009064 4.436386 6.872905 7.653639 7.163482 5.769717 5.069723 4.255313 3.521366 5.690199 5.144386 5.276551 4.144334 5.907075 1.335460 3.057325 2.836229 2.924750 4.381456 2.158248 0.000000 5.374384 6.693093 7.738192 7.657595 6.512723 5.287042 8.760880 4.535279 7.030444 8.622227 6.656141 2.349911 3.738569 4.104830 5.775652 6.660775 5.789591 4.953450 4.171460 4.627246 2.737241 5.346028 5.265851 5.724166 4.317259 6.033798 1.327770 4.529799 4.457974 4.673999 5.797753 2.152891 2.153102 0.000000 C12H11BF6N3O(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 0 326.9493191999999 AuxInfo=1/0/N:3,2,4,1,5,12,13,27,28,14,32,33,34,29,30,31,21,20,6;15,23,18,22/E:(2,3)(4,5)(6,7)(8,9)(11,12,13,14,15,16)(17,18);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.2,18.2;1.3,3.3/rA:34nC3C3C3C3C3NHHHHHC3C3BC3HHC3HN2N2OCHHHCCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;;s15;s15;s15;s18;s13s14;s12s14;s18;s22;s23;s23;s23;s12;s13;s28;s28;s28;s27;s27;s27;/rC:-2.9478,.5589,-1.1882;-4.3298,.4918,-1.2252;-4.9632,-.6737,-.7988;-4.1915,-1.7456,-.3452;-2.8149,-1.6269,-.3387;-2.2189,-.4938,-.7657;-6.0523,-.7471,-.8146;-2.3647,1.4329,-1.4834;-4.8978,1.3535,-1.5753;-4.6517,-2.6699,.0037;-2.1294,-2.4066,-.0011;1.1956,.5195,-.7223;1.2924,-.8879,-.2909;-.7157,-.3784,-.7044;-2.7357,2.0946,1.6736;-3.5948,1.4387,1.8326;-2.9045,3.1394,1.4136;-1.4898,1.6353,1.8057;-.6101,2.2764,1.6608;.1209,-1.4687,-.2904;-.0412,.8529,-.9933;-1.2249,.3393,2.0611;.0368,.0549,2.6289;.204,-1.0233,2.5236;.8444,.5882,2.1004;.057,.3333,3.6957;2.2944,1.5511,-.7254;2.5422,-1.6196,.1334;3.249,-.8846,1.008;3.3439,-1.8858,-.9016;2.2523,-2.7724,.7276;2.4411,2.0842,.5036;3.4748,1.0311,-1.0713;2.0298,2.5515,-1.5573; 0.4064737 0.1785089 0.1608566 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= 398 398 398 398 398 MxSgAt= 34 MxSgA2= 34. 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= 397 397 397 397 397 MxSgAt= 34 MxSgA2= 34. 1 0.7613 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C C C N H H H H H C C B C H H C H N N O C H H H C C F F F F F F 13 13 13 13 13 14 1 1 1 1 1 13 13 11 13 1 1 13 1 14 14 17 13 1 1 1 13 13 19 19 19 19 19 19 0.01792 -0.01364 0.01886 -0.01365 0.01797 -0.04203 -0.00151 -0.00137 0.00064 0.00064 -0.00138 0.02840 0.02920 0.04207 0.00046 0.00056 0.00078 0.00889 -0.00074 -0.00936 -0.00314 0.01312 -0.00062 -0.00003 0.00014 0.00018 -0.01544 -0.01524 0.00847 0.01570 0.00004 0.01990 0.00822 0.00028 20.14323 -15.32901 21.20743 -15.34678 20.19885 -13.58165 -6.76589 -6.10312 2.87574 2.88279 -6.16768 31.92268 32.82388 60.34161 0.51221 2.48393 3.49139 9.99424 -3.32429 -3.02392 -1.01405 -7.95212 -0.69546 -0.14751 0.63406 0.82494 -17.35606 -17.13585 35.64273 66.05267 0.15761 83.71666 34.59548 1.19322 7.18761 -5.46977 7.56734 -5.47611 7.20745 -4.84627 -2.41424 -2.17774 1.02614 1.02865 -2.20078 11.39081 11.71238 21.53139 0.18277 0.88633 1.24581 3.56620 -1.18619 -1.07901 -0.36184 -2.83751 -0.24816 -0.05264 0.22625 0.29436 -6.19307 -6.11450 12.71821 23.56923 0.05624 29.87219 12.34453 0.42577 6.71906 -5.11321 7.07404 -5.11914 6.73761 -4.53035 -2.25686 -2.03578 0.95924 0.96160 -2.05732 10.64826 10.94887 20.12779 0.17085 0.82855 1.16460 3.33372 -1.10886 -1.00867 -0.33825 -2.65254 -0.23198 -0.04921 0.21150 0.27517 -5.78936 -5.71590 11.88913 22.03280 0.05257 27.92487 11.53981 0.39802 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 -0.044637 0.026457 -0.049463 0.026595 -0.044980 0.048054 0.008192 0.000790 0.002777 0.002886 0.000567 -0.131869 -0.131240 -0.099691 0.010432 0.000467 0.000553 -0.031647 -0.004585 -0.061923 -0.088624 -0.046778 0.001009 0.000763 0.001230 0.000122 -0.002765 -0.002280 0.033893 0.023057 -0.007188 0.027121 0.037417 -0.007701 -0.020209 0.007729 -0.023398 0.007589 -0.021848 0.021964 -0.006218 0.001489 -0.001096 -0.001283 0.001665 -0.047590 -0.042733 -0.033868 0.001611 0.000466 -0.004015 -0.013403 -0.000772 -0.024716 -0.026359 -0.012661 -0.000734 0.000051 -0.001694 -0.000667 0.001530 0.000875 -0.020622 -0.027040 -0.000161 -0.019499 -0.020372 -0.000453 0.064846 -0.034186 0.072860 -0.034184 0.066828 -0.070017 -0.001975 -0.002279 -0.001681 -0.001603 -0.002233 0.179459 0.173972 0.133560 -0.012044 -0.000933 0.003463 0.045051 0.005357 0.086638 0.114983 0.059439 -0.000275 -0.000814 0.000465 0.000544 0.001235 0.001405 -0.013271 0.003984 0.007349 -0.007622 -0.017045 0.008154 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 -0.002625 0.002790 -0.003101 0.000676 -0.002457 0.001099 0.000565 0.000848 0.001307 -0.000929 -0.000958 -0.008721 -0.023536 -0.009097 -0.000425 0.001531 0.001051 0.000914 0.002489 0.001477 -0.017358 0.012258 -0.001084 -0.001837 -0.001064 -0.000788 0.003767 -0.004412 -0.003912 -0.020572 -0.000150 0.033933 0.008089 0.000602 0.004798 -0.002497 0.006584 -0.003716 0.006143 -0.001905 -0.000129 0.000250 0.000432 -0.000700 -0.000727 0.024811 0.033643 0.019371 0.002021 -0.001231 -0.002375 -0.001385 0.001861 0.017655 0.012671 -0.019871 0.002147 0.000862 0.002949 0.001462 0.002386 -0.001665 -0.019141 -0.046804 -0.000803 0.043778 0.014202 0.002156 -0.059687 0.028371 -0.065123 0.028454 -0.058505 0.062874 -0.002899 0.002795 0.000287 0.000304 0.002712 -0.163204 -0.166987 -0.122185 0.008438 -0.004081 -0.001431 -0.037865 -0.000213 -0.069516 -0.109749 -0.067855 -0.001636 -0.001225 -0.001587 -0.001141 -0.001079 -0.000214 0.000562 0.017501 0.007085 0.023572 0.001034 0.008020 0.0221 0.8891 0.4573 0.999 -0.0018 -0.0447 0.0389 -0.4578 0.8882 -0.051 -0.0448 0.0958 -6.84 -6.018 12.858 -2.441 -2.147 4.588 -2.282 -2.007 4.289 1 C 13 0.0464 -0.4508 0.8914 -0.2654 0.8548 0.446 0.963 0.2572 0.08 -0.0487 0.0217 0.027 -6.53 2.908 3.622 -2.33 1.037 1.293 -2.178 0.97 1.208 2 C 13 -0.0304 0.8918 0.4514 0.9984 0.0482 -0.028 0.0467 -0.4498 0.8919 -0.0563 -0.0498 0.106 -7.549 -6.682 14.231 -2.694 -2.384 5.078 -2.518 -2.229 4.747 3 C 13 0.048 -0.4506 0.8914 0.2099 0.8771 0.4321 0.9766 -0.1663 -0.1367 -0.0488 0.0218 0.027 -6.544 2.921 3.623 -2.335 1.042 1.293 -2.183 0.974 1.209 4 C 13 -0.0932 0.8898 0.4468 0.9946 0.1043 -1.0E-4 0.0467 -0.4443 0.8946 -0.051 -0.0452 0.0962 -6.839 -6.07 12.91 -2.44 -2.166 4.607 -2.281 -2.025 4.306 5 C 13 0.0146 -0.4525 0.8916 0.9997 -0.0115 -0.0223 0.0204 0.8917 0.4522 -0.102 0.0481 0.0539 -3.932 1.854 2.078 -1.403 0.662 0.741 -1.312 0.619 0.693 6 N 14 -0.028 0.8921 0.451 0.0424 -0.4497 0.8922 0.9987 0.0441 -0.0252 -0.0077 -5.0E-4 0.0082 -4.109 -0.277 4.386 -1.466 -0.099 1.565 -1.371 -0.092 1.463 7 H 1 0.0399 -0.4738 0.8797 0.9434 -0.2723 -0.1894 0.3293 0.8375 0.4361 -0.0038 5.0E-4 0.0033 -2.013 0.264 1.749 -0.718 0.094 0.624 -0.671 0.088 0.583 8 H 1 0.0411 -0.4403 0.8969 -0.3081 0.8483 0.4306 0.9505 0.294 0.1008 -0.0018 -0.0014 0.0032 -0.962 -0.76 1.722 -0.343 -0.271 0.614 -0.321 -0.254 0.574 9 H 1 0.043 -0.4537 0.8901 0.2573 0.8659 0.4289 0.9654 -0.2106 -0.154 -0.0018 -0.0014 0.0032 -0.956 -0.752 1.707 -0.341 -0.268 0.609 -0.319 -0.251 0.57 10 H 1 0.0525 -0.4474 0.8928 0.9268 0.3548 0.1232 -0.3719 0.821 0.4333 -0.0036 1.0E-4 0.0035 -1.939 0.055 1.884 -0.692 0.02 0.672 -0.647 0.018 0.628 11 H 1 0.7376 -0.5748 -0.3543 0.6721 0.6757 0.303 0.0652 -0.4616 0.8847 -0.137 -0.1295 0.2664 -18.383 -17.371 35.754 -6.559 -6.198 12.758 -6.132 -5.794 11.926 12 C 13 0.7733 0.5902 0.2317 -0.6258 0.6521 0.4279 0.1015 -0.4759 0.8736 -0.1391 -0.1297 0.2688 -18.669 -17.407 36.076 -6.662 -6.211 12.873 -6.227 -5.806 12.034 13 C 13 0.9548 -0.2241 -0.1952 0.2885 0.8565 0.4279 0.0713 -0.4649 0.8825 -0.1015 -0.098 0.1995 -17.381 -16.774 34.155 -6.202 -5.985 12.187 -5.798 -5.595 11.393 14 B 11 -0.0751 -0.428 0.9007 -0.0965 0.9021 0.4206 0.9925 0.0553 0.109 -0.0162 0.0056 0.0106 -2.177 0.75 1.427 -0.777 0.268 0.509 -0.726 0.25 0.476 15 C 13 -0.0104 0.6465 0.7629 0.9107 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0.000001471 -0.000001145 -0.000002147 -0.000000653 0.000000891 0.000000170 -0.000000768 0.000002589 0.000002145 0.000000230 0.000000619 0.000000922 -0.000000498 -0.000000586 -0.000002418 0.000002308 0.000000267 -0.000002788 0.000000771 0.000000896 -0.000001295 0.004024234 0.000647782 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7615 0.7616 0.7631 0.7619 0.7619 0.7613 0.7616 0.7611 0.7612 0.7609 0.7609 0.7606 0.7604 0.7603 0.7595 0.7598 0.7569 0.7598 0.7597 0.7591 0.7592 0.7590 0.7587 0.7586 0.7585 0.7586 0.7585 0.7585 0.7585 0.7585 0.7585 0.7585 0.7585 0.7585 0.7585 0.7585 0.7585 0.7585 0.7585 0.7585 0.7585 0.7585 0.7585 open 1 1 1 -1325.90640064360 -1325.90640435484 -0.000003711237 -1325.90640454259 -0.000000187752 -1325.90640454565 -0.000000003055 -1325.90640454643 -0.000000000789 -1325.90640454646 -0.000000000027 -1325.90640454651 -0.000000000048 -1325.90640455 7 0.7585 1.315552829973e+03 -7.344184558199e+03 2.589158252544e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572534250 LenY= 1572373809 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. 0.7585 (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 C C C C C N H H H H H C C B C H H C H N N O C H H H C C F F F F F F 13 13 13 13 13 14 1 1 1 1 1 13 13 11 13 1 1 13 1 14 14 17 13 1 1 1 13 13 19 19 19 19 19 19 0.01493 -0.01105 0.01463 -0.01091 0.01471 -0.03842 -0.00116 -0.00112 0.00052 0.00052 -0.00109 0.03431 0.03113 0.03971 -0.00036 0.00003 0.00004 0.00023 -0.00001 -0.00597 -0.00698 0.01949 0.00094 -0.00003 0.00021 0.00044 -0.01742 -0.01660 0.01188 0.01662 -0.00056 0.01748 0.00698 0.00123 16.77871 -12.41892 16.44773 -12.26656 16.54150 -12.41509 -5.20691 -5.02822 2.33274 2.32749 -4.89335 38.56965 34.99243 56.96312 -0.39928 0.14120 0.19931 0.25359 -0.05555 -1.93016 -2.25448 -11.81413 1.05416 -0.12033 0.94701 1.97067 -19.58272 -18.65648 49.96788 69.93074 -2.33591 73.53121 29.38386 5.19125 5.98706 -4.43138 5.86896 -4.37702 5.90242 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0.33846 0.34955 0.35526 0.37153 0.38702 0.40040 0.40776 0.42175 0.43262 0.43300 0.43895 0.45530 0.46425 0.47235 0.48090 0.49425 0.50163 0.50399 0.51204 0.52514 0.53236 0.53623 0.54623 0.55025 0.55217 0.56795 0.57755 0.57926 0.59039 0.60778 0.61201 0.61488 0.62944 0.63644 0.64832 0.65494 0.66667 0.67897 0.68304 0.69327 0.70461 0.71490 0.72235 0.73093 0.73624 0.73755 0.74705 0.75406 0.75630 0.76521 0.77194 0.77691 0.78606 0.79069 0.79375 0.80085 0.80364 0.81508 0.83644 0.84920 0.85944 0.88133 0.89233 0.91248 0.91581 0.92420 0.95569 0.99926 1.01080 1.01434 1.03072 1.06256 1.06823 1.07859 1.08570 1.10420 1.13273 1.13658 1.17479 1.18385 1.19116 1.19606 1.19912 1.20403 1.21422 1.21877 1.22995 1.23995 1.24951 1.26314 1.27052 1.28005 1.28348 1.28416 1.30150 1.32040 1.32275 1.34323 1.35126 1.35534 1.37371 1.39079 1.40528 1.41416 1.41694 1.42399 1.43765 1.44673 1.45397 1.47804 1.48816 1.50392 1.51629 1.53270 1.54430 1.55247 1.57222 1.58990 1.59567 1.60816 1.61789 1.62196 1.62830 1.63627 1.65981 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3.64515 3.67377 3.68586 3.70259 3.72356 3.76154 3.77738 3.79218 3.95288 3.95691 3.96234 4.00669 2-A. -3.95183788e+00 -2.64482034e-01 -3.77792641e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.0446 -0.6722 -0.0960 10.0675 -102.5699 -130.0017 -127.4272 6.0865 10.5372 0.0360 17.4297 -10.0021 -7.4276 6.0865 10.5372 0.0360 -108.8731 1.4031 9.2226 -5.4353 -20.6804 -34.6931 41.2871 -1.9542 4.0106 12.3992 -4548.6553 -1695.6416 -1200.6263 113.5184 140.0061 33.6192 -38.3868 1.7544 -57.2516 -1103.0114 -1131.6765 -505.8295 -56.6640 4.6528 -9.3592 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -1325.9064045 0.758529 0. 0.75006 5.47E-9 2.21E-6 16.0970459,-6.7890232,-9.3080227,-0.3394106,3.5512925,-0.2482853 C01 [X(C12H11B1F6N3O1)] 3.8387904 -0.728352 -0.6493012 0.000000782 -0.000001401 -0.000000150 0.000000189 -0.000001092 -0.000000337 0.000000052 -0.000001127 -0.000000082 -0.000000279 -0.000001040 -0.000000332 -0.000000913 -0.000001724 -0.000000351 -0.000001150 0.000000712 -0.000001156 -0.000000239 -0.000001900 -0.000000498 0.000000769 -0.000000882 -0.000000330 0.000000459 -0.000001284 -0.000000048 -0.000000693 -0.000001374 -0.000000454 -0.000000194 -0.000000380 -0.000000148 0.000005770 0.000004172 -0.000001358 -0.000000984 -0.000003142 -0.000000904 0.000001205 -0.000003057 0.000004101 0.000001023 0.000001224 -0.000000994 -0.000000294 -0.000000774 0.000000295 0.000000175 -0.000000084 -0.000000124 -0.000001159 0.000000380 0.000005876 -0.000000172 -0.000000554 -0.000001951 0.000001968 0.000001748 -0.000001240 -0.000001563 -0.000001015 -0.000002117 -0.000000507 0.000000593 -0.000004086 -0.000006418 0.000000507 0.000006164 -0.000001601 -0.000001242 -0.000001605 0.000006609 0.000002477 -0.000002763 -0.000000700 0.000000233 0.000000161 0.000000104 0.000004643 -0.000004540 0.000000196 0.000002029 -0.000000837 0.000000274 -0.000001157 0.000001048 0.000001023 -0.000002794 0.000002084 -0.000001885 0.000002810 0.000000171 0.000000535 -0.000000684 0.000006628 -0.000000419 0.000005513 -0.000001951 -0.000001964 -0.000000336 0.000001828 326.9493191999999 AuxInfo=1/0/N:3,2,4,1,5,12,13,27,28,14,32,33,34,29,30,31,21,20,6;15,23,18,22/E:(2,3)(4,5)(6,7)(8,9)(11,12,13,14,15,16)(17,18);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.2,18.2;1.3,3.3/rA:34nC3C3C3C3C3NHHHHHC3C3BC3HHC3HN2N2OCHHHCCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;;s15;s15;s15;s18;s13s14;s12s14;s18;s22;s23;s23;s23;s12;s13;s28;s28;s28;s27;s27;s27;/rC:2.9749,.8318,-.2342;4.3218,.6114,-.4648;4.8997,-.5762,-.0208;4.1092,-1.5151,.6453;2.772,-1.2386,.8563;2.2324,-.078,.4284;5.959,-.7734,-.196;2.431,1.7204,-.5591;4.903,1.3633,-.9981;4.5241,-2.4585,.9997;2.0753,-1.909,1.3632;-1.1383,1.0734,.4058;-1.2503,-.1745,1.1846;.7592,.1752,.6344;1.9389,-.1703,-3.1524;2.7696,-.8535,-2.9611;2.1001,.6983,-3.7905;.7332,-.3939,-2.626;-.1201,.2721,-2.811;-.0826,-.7381,1.3538;.1022,1.3137,.063;.4968,-1.4148,-1.7793;-.8468,-1.8331,-1.6575;-.9109,-2.4603,-.7608;-1.5254,-.973,-1.5329;-1.157,-2.4137,-2.5421;-2.2646,1.9324,-.1091;-2.5166,-.7927,1.7246;-3.4698,-.8259,.7785;-3.008,-.1068,2.7603;-2.3137,-2.043,2.1268;-2.755,1.4248,-1.2572;-3.2809,2.004,.7543;-1.8619,3.1707,-.3687; Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 96 C1[X(C12H11BF6N3O)] 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 0 326.9493191999999 AuxInfo=1/0/N:3,2,4,1,5,12,13,27,28,14,32,33,34,29,30,31,21,20,6;15,23,18,22/E:(2,3)(4,5)(6,7)(8,9)(11,12,13,14,15,16)(17,18);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.2,18.2;1.3,3.3/rA:34nC3C3C3C3C3NHHHHHC3C3BC3HHC3HN2N2OCHHHCCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;;s15;s15;s15;s18;s13s14;s12s14;s18;s22;s23;s23;s23;s12;s13;s28;s28;s28;s27;s27;s27;/rC:2.9749,.8318,-.2342;4.3218,.6114,-.4648;4.8997,-.5762,-.0208;4.1092,-1.5151,.6453;2.772,-1.2386,.8563;2.2324,-.078,.4284;5.959,-.7734,-.196;2.431,1.7204,-.5591;4.903,1.3633,-.9981;4.5241,-2.4585,.9997;2.0753,-1.909,1.3632;-1.1383,1.0734,.4058;-1.2503,-.1745,1.1846;.7592,.1752,.6344;1.9389,-.1703,-3.1524;2.7696,-.8535,-2.9611;2.1001,.6983,-3.7905;.7332,-.3939,-2.626;-.1201,.2721,-2.811;-.0826,-.7381,1.3538;.1022,1.3137,.063;.4968,-1.4148,-1.7793;-.8468,-1.8331,-1.6575;-.9109,-2.4603,-.7608;-1.5254,-.973,-1.5329;-1.157,-2.4137,-2.5421;-2.2646,1.9324,-.1091;-2.5166,-.7927,1.7246;-3.4698,-.8259,.7785;-3.008,-.1068,2.7603;-2.3137,-2.043,2.1268;-2.755,1.4248,-1.2572;-3.2809,2.004,.7543;-1.8619,3.1707,-.3687; 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 12 12 12 12 12 14 1 1 1 1 1 12 12 11 12 1 1 12 1 14 14 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 12.0000000 12.0000000 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 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 0 0 3 0 1 1 0 1 2 2 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 3.6000000 3.6000000 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 4.5500000 4.5500000 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: "11_adduct_OMe.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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 14 14 15 15 15 18 18 22 23 23 23 25 27 27 27 28 28 28 2 6 8 3 9 4 7 5 10 6 11 14 13 21 27 20 28 20 21 16 17 18 19 22 23 24 25 26 32 32 33 34 29 30 31 1.3841 1.3483 1.0914 1.3933 1.0898 1.3965 1.0917 1.3817 1.0899 1.3496 1.0917 1.509 1.4752 1.3092 1.5072 1.3076 1.5091 1.4353 1.4333 1.0924 1.0898 1.3345 1.0981 1.3472 1.4125 1.0962 1.1026 1.1028 2.7088 1.3476 1.3355 1.3278 1.3434 1.336 1.3289 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 21 12 12 20 6 6 20 16 16 17 15 15 19 13 12 18 22 22 22 24 24 25 23 12 12 12 32 32 33 13 13 13 29 29 30 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 15 15 15 18 18 18 20 21 22 23 23 23 23 23 23 25 27 27 27 27 27 27 28 28 28 28 28 28 32 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 14 14 21 27 27 20 28 28 20 21 21 17 18 18 19 22 22 14 14 23 24 25 26 25 26 26 32 32 33 34 33 34 34 29 30 31 30 31 31 27 120.6836 124.4065 114.9098 119.0944 119.3817 121.5201 119.3557 120.3522 120.2914 119.089 121.4378 119.4732 120.7013 124.4497 114.8489 121.0599 119.4443 119.4251 111.4341 127.2789 120.9331 111.4151 126.8087 121.7671 122.296 121.7572 115.8755 119.2468 120.8747 119.8756 122.2742 122.2359 115.4132 100.6389 100.6084 116.4564 107.1983 111.358 110.7572 108.5362 109.7837 109.1582 168.9192 110.3825 112.2377 111.8183 107.1014 107.1597 107.8902 110.7006 112.0684 111.4447 107.3194 107.3572 107.7277 104.7704 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 21 21 27 27 13 27 13 13 13 21 21 21 12 28 12 12 12 20 20 20 6 21 6 20 16 16 17 17 15 19 18 18 18 22 24 26 23 12 33 34 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 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 22 22 22 23 23 23 25 27 27 27 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 14 14 14 14 13 13 13 13 21 21 27 27 27 27 27 27 20 20 28 28 28 28 28 28 20 20 21 21 18 18 18 18 22 22 23 23 23 25 25 25 32 32 32 32 3 9 3 9 5 14 5 14 4 7 4 7 5 10 5 10 6 11 6 11 1 14 1 14 20 21 20 21 20 28 20 28 14 14 32 33 34 32 33 34 14 14 29 30 31 29 30 31 13 13 12 12 19 22 19 22 23 23 24 25 26 32 32 32 27 25 25 25 1.0081 -179.6885 -178.8414 0.462 -1.5706 -178.4956 178.2924 1.3675 -0.0104 179.6957 -179.2984 0.4077 -0.4362 179.4949 179.8575 -0.2114 -0.0936 179.8321 179.9739 -0.1004 1.1055 178.031 -178.827 -1.9015 -178.7018 4.4962 4.3225 -172.4795 0.4066 -178.5009 173.5562 -5.3513 0.6576 -172.9899 -81.721 37.6738 159.0845 90.8419 -149.7632 -28.3526 -1.2272 177.744 47.2001 -72.5753 166.6109 -131.6036 108.621 -12.1928 -175.2078 1.7702 175.4603 -1.5354 -179.3955 3.935 -0.0158 -176.6853 -158.6773 24.44 -165.0395 -46.4611 75.2104 -0.0814 117.6918 -122.6775 -63.0773 7.9272 -114.5333 129.9115 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00010 0.00122 0.00184 0.00330 0.00521 0.00611 0.00785 0.01166 0.01411 0.01661 0.01770 0.01787 0.01815 0.02330 0.02503 0.02572 0.02683 0.02729 0.02748 0.03093 0.03154 0.03241 0.03946 0.04436 0.04931 0.06480 0.07416 0.07744 0.09545 0.09938 0.10247 0.10675 0.10820 0.11244 0.11315 0.11951 0.12343 0.12731 0.12922 0.13542 0.13783 0.14263 0.14582 0.15839 0.17115 0.17818 0.18659 0.19515 0.20258 0.20982 0.21279 0.21388 0.21889 0.22531 0.22561 0.23372 0.23997 0.24783 0.25634 0.27450 0.28768 0.30280 0.30760 0.32606 0.33403 0.33836 0.34700 0.35415 0.35651 0.36523 0.36647 0.36747 0.37043 0.37147 0.37194 0.37225 0.37317 0.37490 0.37579 0.38206 0.39511 0.39898 0.40391 0.42136 0.44904 0.45171 0.48683 0.50956 0.51259 0.52173 0.54853 0.55744 0.56223 0.64905 0.65894 2.10734 Angle between quadratic step and forces= 84.58 degrees. 1 2 3 0.00065113 0.00000289 0.00000000 0.00000135 0.00000000 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 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 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 2.61552 2.54796 2.06242 2.63303 2.05949 2.63897 2.06299 2.61104 2.05966 2.55033 2.06297 2.85152 2.78778 2.47405 2.84815 2.47096 2.85187 2.71232 2.70863 2.06439 2.05945 2.52175 2.07515 2.54585 2.66919 2.07148 2.08370 2.08390 5.11881 2.54666 2.52365 2.50912 2.53859 2.52460 2.51132 2.10633 2.17130 2.00555 2.07859 2.08360 2.12093 2.08315 2.10054 2.09948 2.07849 2.11949 2.08520 2.10664 2.17206 2.00449 2.11289 2.08470 2.08436 1.94489 2.22144 2.11068 1.94456 2.21323 2.12524 2.13447 2.12506 2.02241 2.08125 2.10966 2.09222 2.13409 2.13342 2.01434 1.75648 1.75595 2.03255 1.87096 1.94356 1.93308 1.89431 1.91609 1.90517 2.94820 1.92654 1.95892 1.95160 1.86927 1.87029 1.88304 1.93209 1.95596 1.94508 1.87308 1.87374 1.88020 1.82859 0.01759 -3.13616 -3.12137 0.00806 -0.02741 -3.11534 3.11179 0.02387 -0.00018 3.13628 -3.12935 0.00712 -0.00761 3.13278 3.13911 -0.00369 -0.00163 3.13866 3.14114 -0.00175 0.01929 3.10723 -3.12112 -0.03319 -3.11893 0.07847 0.07544 -3.01034 0.00710 -3.11543 3.02913 -0.09340 0.01148 -3.01924 -1.42630 0.65753 2.77655 1.58549 -2.61386 -0.49485 -0.02142 3.10222 0.82380 -1.26668 2.90791 -2.29692 1.89579 -0.21280 -3.05795 0.03090 3.06236 -0.02680 -3.13104 0.06868 -0.00027 -3.08374 -2.76944 0.42656 -2.88048 -0.81090 1.31267 -0.00142 2.05411 -2.14113 -1.10091 0.13836 -1.99898 2.26738 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 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-0.00000 0.00002 -0.00001 0.00002 -0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00046 -0.00003 0.00002 -0.00001 -0.00002 0.00000 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 -0.00000 -0.00000 0.00002 -0.00002 -0.00000 -0.00006 0.00007 -0.00000 0.00003 -0.00003 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00005 -0.00000 0.00004 -0.00002 0.00001 0.00110 0.00001 -0.00003 0.00001 -0.00000 0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00007 0.00003 0.00003 0.00002 0.00001 -0.00004 -0.00007 -0.00002 -0.00005 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00002 -0.00000 0.00002 0.00003 0.00001 0.00002 0.00001 0.00004 -0.00000 0.00003 0.00025 0.00020 0.00022 0.00018 0.00005 -0.00004 0.00011 0.00002 -0.00006 -0.00011 0.00079 0.00077 0.00075 0.00085 0.00084 0.00081 -0.00000 0.00008 -0.00060 -0.00064 -0.00061 -0.00071 -0.00074 -0.00071 -0.00008 -0.00004 0.00011 0.00007 0.00003 -0.00005 0.00002 -0.00006 -0.00045 -0.00052 -0.00004 -0.00001 -0.00003 -0.00255 -0.00254 -0.00253 0.00371 -0.00113 -0.00110 -0.00109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00002 -0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00046 -0.00003 0.00002 -0.00001 -0.00002 0.00000 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 -0.00000 -0.00000 0.00002 -0.00002 -0.00000 -0.00006 0.00007 -0.00000 0.00003 -0.00003 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00005 -0.00000 0.00004 -0.00002 0.00001 0.00110 0.00001 -0.00003 0.00001 -0.00000 0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00007 0.00003 0.00003 0.00002 0.00001 -0.00004 -0.00007 -0.00002 -0.00005 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00002 -0.00000 0.00002 0.00003 0.00001 0.00002 0.00001 0.00004 -0.00000 0.00003 0.00025 0.00020 0.00022 0.00018 0.00005 -0.00004 0.00011 0.00002 -0.00006 -0.00011 0.00079 0.00077 0.00075 0.00085 0.00084 0.00081 -0.00000 0.00008 -0.00060 -0.00064 -0.00061 -0.00071 -0.00074 -0.00071 -0.00008 -0.00004 0.00011 0.00007 0.00003 -0.00005 0.00002 -0.00006 -0.00045 -0.00052 -0.00004 -0.00001 -0.00003 -0.00255 -0.00254 -0.00253 0.00371 -0.00113 -0.00110 -0.00109 2.61552 2.54796 2.06242 2.63303 2.05949 2.63897 2.06299 2.61104 2.05966 2.55033 2.06297 2.85151 2.78779 2.47404 2.84817 2.47096 2.85187 2.71231 2.70864 2.06439 2.05945 2.52176 2.07515 2.54583 2.66920 2.07147 2.08369 2.08390 5.11835 2.54664 2.52367 2.50911 2.53857 2.52460 2.51133 2.10633 2.17130 2.00556 2.07859 2.08361 2.12093 2.08315 2.10054 2.09948 2.07850 2.11949 2.08520 2.10663 2.17206 2.00449 2.11289 2.08472 2.08434 1.94489 2.22137 2.11076 1.94456 2.21326 2.12521 2.13446 2.12508 2.02241 2.08125 2.10966 2.09223 2.13406 2.13343 2.01436 1.75649 1.75595 2.03255 1.87098 1.94352 1.93308 1.89436 1.91607 1.90518 2.94930 1.92655 1.95889 1.95161 1.86927 1.87031 1.88303 1.93212 1.95597 1.94506 1.87309 1.87373 1.88018 1.82866 0.01763 -3.13613 -3.12136 0.00807 -0.02745 -3.11540 3.11177 0.02382 -0.00018 3.13627 -3.12934 0.00711 -0.00764 3.13277 3.13909 -0.00369 -0.00161 3.13870 3.14114 -0.00173 0.01931 3.10727 -3.12112 -0.03316 -3.11869 0.07868 0.07566 -3.01016 0.00714 -3.11547 3.02924 -0.09338 0.01141 -3.01935 -1.42551 0.65831 2.77730 1.58634 -2.61303 -0.49403 -0.02142 3.10230 0.82319 -1.26732 2.90730 -2.29762 1.89505 -0.21351 -3.05803 0.03086 3.06247 -0.02673 -3.13102 0.06862 -0.00026 -3.08380 -2.76989 0.42604 -2.88052 -0.81091 1.31264 -0.00398 2.05157 -2.14365 -1.09719 0.13723 -2.00008 2.26629 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.002244 0.000653 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.041672e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 400 A 377 A 377 652 400 86 85 2113.5963025235 34 34 34 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 -0.0292313883 0.000000 1.384075 0.000000 2.394268 1.393341 0.000000 2.750958 2.408178 1.396483 0.000000 2.348825 2.751304 2.394870 1.381701 0.000000 1.348321 2.374498 2.750322 2.373722 1.349577 0.000000 3.388621 2.161120 1.091687 2.163303 3.388395 3.842006 0.000000 1.091386 2.194060 3.414468 3.838665 3.297809 2.061234 4.335659 0.000000 2.140920 1.089836 2.171841 3.408277 3.840635 3.353240 2.514791 2.535963 0.000000 3.840420 3.407369 2.173897 1.089923 2.139844 3.353444 2.515638 4.926961 4.329174 0.000000 3.297436 3.839361 3.416044 2.192573 1.091677 2.061883 4.336411 4.122443 4.927506 2.535971 0.000000 4.169704 5.548265 6.273751 5.856041 4.564895 3.561980 7.358280 3.753552 6.209016 6.700020 4.487557 0.000000 4.569227 5.863906 6.279821 5.550812 4.173532 3.565144 7.364677 4.492507 6.707585 6.212471 3.754934 1.475227 0.000000 2.468848 3.753724 4.258822 3.752259 2.469670 1.508958 5.350481 2.570443 4.609569 4.609203 2.570401 2.111737 2.112537 0.000000 3.254761 3.675974 4.328742 4.576157 4.231454 3.594002 5.026488 3.246892 3.972274 5.399997 4.840717 4.865848 5.383329 3.981354 0.000000 3.212176 3.284341 3.641350 3.903612 3.836769 3.518304 4.221922 3.536831 3.649518 4.619823 4.505069 5.506353 5.814347 4.245871 1.092428 0.000000 3.664781 4.000561 4.865507 5.349057 5.079016 4.291784 5.475244 3.405339 4.012016 6.228066 5.775800 5.313790 6.061194 4.653148 1.089816 1.882667 0.000000 3.499727 4.308047 4.917282 4.832756 4.122679 3.417109 5.775635 3.409494 4.808823 5.637369 4.473298 3.853170 4.301476 3.309791 1.334453 2.114316 2.101737 0.000000 4.065966 5.034871 5.805403 5.746881 4.908707 4.018762 6.699750 3.698168 5.450537 6.599019 5.196239 3.467925 4.176308 3.557170 2.133446 3.104769 2.463732 1.098123 0.000000 3.786107 4.952418 5.170949 4.321628 2.940478 2.579029 6.237315 4.002665 5.899445 4.930239 2.455083 2.301016 1.307577 1.435299 4.971413 5.173641 5.769880 4.077124 4.285770 0.000000 2.928004 4.310046 5.156995 4.939336 3.777753 2.570630 6.222978 2.444502 4.916914 5.887363 3.996190 1.309210 2.302586 1.433344 3.989337 4.577872 4.384050 3.247279 3.065023 2.431094 0.000000 3.684421 4.523636 4.814603 4.351729 3.486182 3.110143 5.723070 3.880580 5.267076 5.003161 3.551178 3.693081 3.657182 2.902157 2.348112 2.622404 3.328737 1.347207 2.071374 3.257295 3.315771 0.000000 4.871575 5.840511 6.105732 5.474033 4.446064 4.112477 7.041125 4.957527 6.611451 6.024830 4.203373 3.576220 3.315235 3.444513 3.572036 3.966972 4.431878 2.346400 2.508100 3.294066 3.709828 1.412475 0.000000 5.120025 6.074848 6.153083 5.298269 4.203676 4.119477 7.096524 5.356034 6.962610 5.713078 3.705714 3.728178 3.020639 3.417788 4.368682 4.579217 5.312460 3.232998 3.506430 2.850205 3.993516 2.027883 1.096178 0.000000 5.019635 6.151473 6.612540 6.065226 4.924052 4.332322 7.605515 4.884216 6.860657 6.724460 4.714706 2.845341 2.845698 3.351844 3.907478 4.527786 4.586278 2.575173 2.271295 3.235778 3.228789 2.084550 1.102647 1.784918 0.000000 5.738711 6.594248 6.813031 6.220937 5.326077 5.076228 7.670285 5.822139 7.305755 6.694964 5.094497 4.566223 4.348680 4.523777 3.871711 4.245960 4.674617 2.767651 2.891619 4.375007 4.718720 2.077307 1.102750 1.798876 1.797214 0.000000 5.355370 6.726965 7.591308 7.285554 6.029453 4.955173 8.657775 4.721881 7.244930 8.160695 5.979831 1.507175 2.672323 3.575468 5.599367 6.421711 5.841789 4.553398 3.828336 3.746014 2.452389 4.649573 4.311189 4.642482 3.318856 5.102463 0.000000 6.052535 7.316308 7.622001 6.751869 5.377895 4.974386 8.690547 6.000831 8.192228 7.271358 4.739406 2.668635 1.509146 3.585560 6.635063 7.064203 7.345293 5.444989 5.239180 2.462735 3.749183 4.663127 3.912643 3.396431 3.409718 4.762409 3.294244 0.000000 6.731094 8.019944 8.411247 7.611384 6.255847 5.761685 9.479170 6.564419 8.834720 8.161944 5.680003 3.030184 2.348489 4.348207 6.718300 7.274257 7.363569 5.426076 5.030984 3.436839 4.224790 4.756370 3.718678 3.404172 3.024048 4.347016 3.138156 1.343362 0.000000 6.756032 8.040063 8.395631 7.557162 6.189846 5.735937 9.465296 6.628735 8.880961 8.084765 5.571294 3.229999 2.361631 4.334838 7.709517 8.165338 8.345930 6.564431 6.286808 3.306792 4.355122 5.882409 5.212278 4.725952 4.623895 6.071564 3.597851 1.335959 2.158229 0.000000 6.465958 7.602082 7.667922 6.612644 5.303327 5.235786 8.685947 6.624918 8.570259 6.942575 4.456919 3.749072 2.347349 4.073108 7.032926 7.289830 7.874725 5.881552 5.878282 2.697846 4.622080 4.852997 4.064098 3.237303 3.893601 4.824349 4.561262 1.328931 2.153103 2.152218 0.000000 5.850633 7.167271 8.007891 7.705769 6.489040 5.474806 9.049413 5.241056 7.662588 8.553344 6.427433 2.345745 3.283900 4.181981 5.307442 6.214090 5.524226 4.165203 3.268948 4.317065 3.149379 4.348582 3.796766 4.329101 2.708757 4.351920 1.347635 3.723596 3.117770 4.307013 4.865372 0.000000 6.441059 7.824739 8.612816 8.185923 6.867484 5.902359 9.695036 5.867837 8.393943 8.994083 6.661155 2.361884 3.009064 4.436386 6.872905 7.653639 7.163482 5.769717 5.069723 4.255313 3.521366 5.690199 5.144386 5.276551 4.144334 5.907075 1.335460 3.057325 2.836229 2.924750 4.381456 2.158248 0.000000 5.374384 6.693093 7.738192 7.657595 6.512723 5.287042 8.760880 4.535279 7.030444 8.622227 6.656141 2.349911 3.738569 4.104830 5.775652 6.660775 5.789591 4.953450 4.171460 4.627246 2.737241 5.346028 5.265851 5.724166 4.317259 6.033798 1.327770 4.529799 4.457974 4.673999 5.797753 2.152891 2.153102 0.000000 C12H11BF6N3O(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 0 326.9493191999999 AuxInfo=1/0/N:3,2,4,1,5,12,13,27,28,14,32,33,34,29,30,31,21,20,6;15,23,18,22/E:(2,3)(4,5)(6,7)(8,9)(11,12,13,14,15,16)(17,18);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.2,18.2;1.3,3.3/rA:34nC3C3C3C3C3NHHHHHC3C3BC3HHC3HN2N2OCHHHCCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;;s15;s15;s15;s18;s13s14;s12s14;s18;s22;s23;s23;s23;s12;s13;s28;s28;s28;s27;s27;s27;/rC:-2.9478,.5589,-1.1882;-4.3298,.4918,-1.2252;-4.9632,-.6737,-.7988;-4.1915,-1.7456,-.3452;-2.8149,-1.6269,-.3387;-2.2189,-.4938,-.7657;-6.0523,-.7471,-.8146;-2.3647,1.4329,-1.4834;-4.8978,1.3535,-1.5753;-4.6517,-2.6699,.0037;-2.1294,-2.4066,-.0011;1.1956,.5195,-.7223;1.2924,-.8879,-.2909;-.7157,-.3784,-.7044;-2.7357,2.0946,1.6736;-3.5948,1.4387,1.8326;-2.9045,3.1394,1.4136;-1.4898,1.6353,1.8057;-.6101,2.2764,1.6608;.1209,-1.4687,-.2904;-.0412,.8529,-.9933;-1.2249,.3393,2.0611;.0368,.0549,2.6289;.204,-1.0233,2.5236;.8444,.5882,2.1004;.057,.3333,3.6957;2.2944,1.5511,-.7254;2.5422,-1.6196,.1334;3.249,-.8846,1.008;3.3439,-1.8858,-.9016;2.2523,-2.7724,.7276;2.4411,2.0842,.5036;3.4748,1.0311,-1.0713;2.0298,2.5515,-1.5573; 0.4064737 0.1785089 0.1608566 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= 397 396 397 397 397 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -1325.90640454648 -1325.90640455 1 0.7585 1.315552831493e+03 -7.344184561045e+03 2.589158253871e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572534250 LenY= 1572373809 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. 0.7585 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10280 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= 102 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= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 4.98D-14 1.00D-09 XBig12= 2.62D+02 9.34D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.98D-14 1.00D-09 XBig12= 2.85D+01 1.48D+00. 102 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 1.25D+00 2.92D-01. 102 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 3.41D-02 4.17D-02. 102 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 6.30D-04 5.24D-03. 102 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 7.61D-06 3.27D-04. 102 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 7.92D-08 2.55D-05. 78 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 7.72D-10 2.44D-06. 25 vectors produced by pass 8 Test12= 4.98D-14 1.00D-09 XBig12= 6.64D-12 2.95D-07. 3 vectors produced by pass 9 Test12= 4.98D-14 1.00D-09 XBig12= 5.34D-14 2.74D-08. 1 vectors produced by pass 10 Test12= 4.98D-14 1.00D-09 XBig12= 5.90D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 821 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.548 1.708 148.943 11.966 -11.655 107.926 242.228 -1.597 181.800 9.600 -20.476 126.604 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C C C N H H H H H C C B C H H C H N N O C H H H C C F F F F F F 13 13 13 13 13 14 1 1 1 1 1 13 13 11 13 1 1 13 1 14 14 17 13 1 1 1 13 13 19 19 19 19 19 19 0.01493 -0.01105 0.01463 -0.01091 0.01471 -0.03842 -0.00116 -0.00112 0.00052 0.00052 -0.00109 0.03431 0.03113 0.03971 -0.00036 0.00003 0.00004 0.00023 -0.00001 -0.00597 -0.00698 0.01949 0.00094 -0.00003 0.00021 0.00044 -0.01742 -0.01660 0.01188 0.01662 -0.00056 0.01748 0.00698 0.00123 16.77869 -12.41891 16.44768 -12.26654 16.54144 -12.41507 -5.20690 -5.02822 2.33274 2.32749 -4.89333 38.56994 34.99216 56.96308 -0.39934 0.14122 0.19933 0.25364 -0.05557 -1.93011 -2.25448 -11.81416 1.05416 -0.12033 0.94702 1.97067 -19.58280 -18.65643 49.96809 69.93051 -2.33601 73.53120 29.38387 5.19141 5.98705 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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-0.0103535 -0.5216086 -0.403197 -0.0324834 -0.0066649 0.1229904 -0.9723406 0.1068459 -0.0846954 0.1909333 -0.3154438 248.3883586|-13.9425714|138.8877927|-23.430086|-19.8079989|122.1408456 0.000000814 -0.000001400 -0.000000159 0.000000232 -0.000001115 -0.000000334 0.000000044 -0.000001122 -0.000000086 -0.000000295 -0.000001042 -0.000000333 -0.000000868 -0.000001774 -0.000000341 -0.000001141 0.000000696 -0.000001136 -0.000000251 -0.000001897 -0.000000499 0.000000744 -0.000000832 -0.000000343 0.000000461 -0.000001275 -0.000000050 -0.000000702 -0.000001361 -0.000000462 -0.000000196 -0.000000373 -0.000000152 0.000005536 0.000004193 -0.000001274 -0.000000892 -0.000003032 -0.000000931 0.000001162 -0.000003124 0.000004128 0.000001040 0.000001226 -0.000000983 -0.000000285 -0.000000784 0.000000294 0.000000180 -0.000000063 -0.000000137 -0.000001191 0.000000345 0.000005907 -0.000000175 -0.000000553 -0.000001956 0.000001931 0.000001727 -0.000001245 -0.000001491 -0.000000964 -0.000002193 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AuxInfo=1/0/N:3,2,4,1,5,12,13,27,28,14,32,33,34,29,30,31,21,20,6;15,23,18,22/E:(2,3)(4,5)(6,7)(8,9)(11,12,13,14,15,16)(17,18);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.2,18.2;1.3,3.3/rA:34nC3C3C3C3C3NHHHHHC3C3BC3HHC3HN2N2OCHHHCCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;;s15;s15;s15;s18;s13s14;s12s14;s18;s22;s23;s23;s23;s12;s13;s28;s28;s28;s27;s27;s27;/rC:2.9749,.8318,-.2342;4.3218,.6114,-.4648;4.8997,-.5762,-.0208;4.1092,-1.5151,.6453;2.772,-1.2386,.8563;2.2324,-.078,.4284;5.959,-.7734,-.196;2.431,1.7204,-.5591;4.903,1.3633,-.9981;4.5241,-2.4585,.9997;2.0753,-1.909,1.3632;-1.1383,1.0734,.4058;-1.2503,-.1745,1.1846;.7592,.1752,.6344;1.9389,-.1703,-3.1524;2.7696,-.8535,-2.9611;2.1001,.6983,-3.7905;.7332,-.3939,-2.626;-.1201,.2721,-2.811;-.0826,-.7381,1.3538;.1022,1.3137,.063;.4968,-1.4148,-1.7793;-.8468,-1.8331,-1.6575;-.9109,-2.4603,-.7608;-1.5254,-.973,-1.5329;-1.157,-2.4137,-2.5421;-2.2646,1.9324,-.1091;-2.5166,-.7927,1.7246;-3.4698,-.8259,.7785;-3.008,-.1068,2.7603;-2.3137,-2.043,2.1268;-2.755,1.4248,-1.2572;-3.2809,2.004,.7543;-1.8619,3.1707,-.3687; Gaussian 16 26-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 96 C1[X(C12H11BF6N3O)] 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 0 326.9493191999999 AuxInfo=1/0/N:3,2,4,1,5,12,13,27,28,14,32,33,34,29,30,31,21,20,6;15,23,18,22/E:(2,3)(4,5)(6,7)(8,9)(11,12,13,14,15,16)(17,18);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.2,18.2;1.3,3.3/rA:34nC3C3C3C3C3NHHHHHC3C3BC3HHC3HN2N2OCHHHCCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;;s15;s15;s15;s18;s13s14;s12s14;s18;s22;s23;s23;s23;s12;s13;s28;s28;s28;s27;s27;s27;/rC:2.9749,.8318,-.2342;4.3218,.6114,-.4648;4.8997,-.5762,-.0208;4.1092,-1.5151,.6453;2.772,-1.2386,.8563;2.2324,-.078,.4284;5.959,-.7734,-.196;2.431,1.7204,-.5591;4.903,1.3633,-.9981;4.5241,-2.4585,.9997;2.0753,-1.909,1.3632;-1.1383,1.0734,.4058;-1.2503,-.1745,1.1846;.7592,.1752,.6344;1.9389,-.1703,-3.1524;2.7696,-.8535,-2.9611;2.1001,.6983,-3.7905;.7332,-.3939,-2.626;-.1201,.2721,-2.811;-.0826,-.7381,1.3538;.1022,1.3137,.063;.4968,-1.4148,-1.7793;-.8468,-1.8331,-1.6575;-.9109,-2.4603,-.7608;-1.5254,-.973,-1.5329;-1.157,-2.4137,-2.5421;-2.2646,1.9324,-.1091;-2.5166,-.7927,1.7246;-3.4698,-.8259,.7785;-3.008,-.1068,2.7603;-2.3137,-2.043,2.1268;-2.755,1.4248,-1.2572;-3.2809,2.004,.7543;-1.8619,3.1707,-.3687; chk=11_adduct_OMe.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 12 12 12 12 12 14 1 1 1 1 1 12 12 11 12 1 1 12 1 14 14 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 12.0000000 12.0000000 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 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 0 0 3 0 1 1 0 1 2 2 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 3.6000000 3.6000000 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 4.5500000 4.5500000 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: "11_adduct_OMe.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 993 A 867 A 867 1360 993 86 85 2113.5963025235 34 34 34 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 -0.0292313883 0.000000 1.384075 0.000000 2.394268 1.393341 0.000000 2.750958 2.408178 1.396483 0.000000 2.348825 2.751304 2.394870 1.381701 0.000000 1.348321 2.374498 2.750322 2.373722 1.349577 0.000000 3.388621 2.161120 1.091687 2.163303 3.388395 3.842006 0.000000 1.091386 2.194060 3.414468 3.838665 3.297809 2.061234 4.335659 0.000000 2.140920 1.089836 2.171841 3.408277 3.840635 3.353240 2.514791 2.535963 0.000000 3.840420 3.407369 2.173897 1.089923 2.139844 3.353444 2.515638 4.926961 4.329174 0.000000 3.297436 3.839361 3.416044 2.192573 1.091677 2.061883 4.336411 4.122443 4.927506 2.535971 0.000000 4.169704 5.548265 6.273751 5.856041 4.564895 3.561980 7.358280 3.753552 6.209016 6.700020 4.487557 0.000000 4.569227 5.863906 6.279821 5.550812 4.173532 3.565144 7.364677 4.492507 6.707585 6.212471 3.754934 1.475227 0.000000 2.468848 3.753724 4.258822 3.752259 2.469670 1.508958 5.350481 2.570443 4.609569 4.609203 2.570401 2.111737 2.112537 0.000000 3.254761 3.675974 4.328742 4.576157 4.231454 3.594002 5.026488 3.246892 3.972274 5.399997 4.840717 4.865848 5.383329 3.981354 0.000000 3.212176 3.284341 3.641350 3.903612 3.836769 3.518304 4.221922 3.536831 3.649518 4.619823 4.505069 5.506353 5.814347 4.245871 1.092428 0.000000 3.664781 4.000561 4.865507 5.349057 5.079016 4.291784 5.475244 3.405339 4.012016 6.228066 5.775800 5.313790 6.061194 4.653148 1.089816 1.882667 0.000000 3.499727 4.308047 4.917282 4.832756 4.122679 3.417109 5.775635 3.409494 4.808823 5.637369 4.473298 3.853170 4.301476 3.309791 1.334453 2.114316 2.101737 0.000000 4.065966 5.034871 5.805403 5.746881 4.908707 4.018762 6.699750 3.698168 5.450537 6.599019 5.196239 3.467925 4.176308 3.557170 2.133446 3.104769 2.463732 1.098123 0.000000 3.786107 4.952418 5.170949 4.321628 2.940478 2.579029 6.237315 4.002665 5.899445 4.930239 2.455083 2.301016 1.307577 1.435299 4.971413 5.173641 5.769880 4.077124 4.285770 0.000000 2.928004 4.310046 5.156995 4.939336 3.777753 2.570630 6.222978 2.444502 4.916914 5.887363 3.996190 1.309210 2.302586 1.433344 3.989337 4.577872 4.384050 3.247279 3.065023 2.431094 0.000000 3.684421 4.523636 4.814603 4.351729 3.486182 3.110143 5.723070 3.880580 5.267076 5.003161 3.551178 3.693081 3.657182 2.902157 2.348112 2.622404 3.328737 1.347207 2.071374 3.257295 3.315771 0.000000 4.871575 5.840511 6.105732 5.474033 4.446064 4.112477 7.041125 4.957527 6.611451 6.024830 4.203373 3.576220 3.315235 3.444513 3.572036 3.966972 4.431878 2.346400 2.508100 3.294066 3.709828 1.412475 0.000000 5.120025 6.074848 6.153083 5.298269 4.203676 4.119477 7.096524 5.356034 6.962610 5.713078 3.705714 3.728178 3.020639 3.417788 4.368682 4.579217 5.312460 3.232998 3.506430 2.850205 3.993516 2.027883 1.096178 0.000000 5.019635 6.151473 6.612540 6.065226 4.924052 4.332322 7.605515 4.884216 6.860657 6.724460 4.714706 2.845341 2.845698 3.351844 3.907478 4.527786 4.586278 2.575173 2.271295 3.235778 3.228789 2.084550 1.102647 1.784918 0.000000 5.738711 6.594248 6.813031 6.220937 5.326077 5.076228 7.670285 5.822139 7.305755 6.694964 5.094497 4.566223 4.348680 4.523777 3.871711 4.245960 4.674617 2.767651 2.891619 4.375007 4.718720 2.077307 1.102750 1.798876 1.797214 0.000000 5.355370 6.726965 7.591308 7.285554 6.029453 4.955173 8.657775 4.721881 7.244930 8.160695 5.979831 1.507175 2.672323 3.575468 5.599367 6.421711 5.841789 4.553398 3.828336 3.746014 2.452389 4.649573 4.311189 4.642482 3.318856 5.102463 0.000000 6.052535 7.316308 7.622001 6.751869 5.377895 4.974386 8.690547 6.000831 8.192228 7.271358 4.739406 2.668635 1.509146 3.585560 6.635063 7.064203 7.345293 5.444989 5.239180 2.462735 3.749183 4.663127 3.912643 3.396431 3.409718 4.762409 3.294244 0.000000 6.731094 8.019944 8.411247 7.611384 6.255847 5.761685 9.479170 6.564419 8.834720 8.161944 5.680003 3.030184 2.348489 4.348207 6.718300 7.274257 7.363569 5.426076 5.030984 3.436839 4.224790 4.756370 3.718678 3.404172 3.024048 4.347016 3.138156 1.343362 0.000000 6.756032 8.040063 8.395631 7.557162 6.189846 5.735937 9.465296 6.628735 8.880961 8.084765 5.571294 3.229999 2.361631 4.334838 7.709517 8.165338 8.345930 6.564431 6.286808 3.306792 4.355122 5.882409 5.212278 4.725952 4.623895 6.071564 3.597851 1.335959 2.158229 0.000000 6.465958 7.602082 7.667922 6.612644 5.303327 5.235786 8.685947 6.624918 8.570259 6.942575 4.456919 3.749072 2.347349 4.073108 7.032926 7.289830 7.874725 5.881552 5.878282 2.697846 4.622080 4.852997 4.064098 3.237303 3.893601 4.824349 4.561262 1.328931 2.153103 2.152218 0.000000 5.850633 7.167271 8.007891 7.705769 6.489040 5.474806 9.049413 5.241056 7.662588 8.553344 6.427433 2.345745 3.283900 4.181981 5.307442 6.214090 5.524226 4.165203 3.268948 4.317065 3.149379 4.348582 3.796766 4.329101 2.708757 4.351920 1.347635 3.723596 3.117770 4.307013 4.865372 0.000000 6.441059 7.824739 8.612816 8.185923 6.867484 5.902359 9.695036 5.867837 8.393943 8.994083 6.661155 2.361884 3.009064 4.436386 6.872905 7.653639 7.163482 5.769717 5.069723 4.255313 3.521366 5.690199 5.144386 5.276551 4.144334 5.907075 1.335460 3.057325 2.836229 2.924750 4.381456 2.158248 0.000000 5.374384 6.693093 7.738192 7.657595 6.512723 5.287042 8.760880 4.535279 7.030444 8.622227 6.656141 2.349911 3.738569 4.104830 5.775652 6.660775 5.789591 4.953450 4.171460 4.627246 2.737241 5.346028 5.265851 5.724166 4.317259 6.033798 1.327770 4.529799 4.457974 4.673999 5.797753 2.152891 2.153102 0.000000 C12H11BF6N3O(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 0 326.9493191999999 AuxInfo=1/0/N:3,2,4,1,5,12,13,27,28,14,32,33,34,29,30,31,21,20,6;15,23,18,22/E:(2,3)(4,5)(6,7)(8,9)(11,12,13,14,15,16)(17,18);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.2,18.2;1.3,3.3/rA:34nC3C3C3C3C3NHHHHHC3C3BC3HHC3HN2N2OCHHHCCFFFFFF/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;;s15;s15;s15;s18;s13s14;s12s14;s18;s22;s23;s23;s23;s12;s13;s28;s28;s28;s27;s27;s27;/rC:-2.9478,.5589,-1.1882;-4.3298,.4918,-1.2252;-4.9632,-.6737,-.7988;-4.1915,-1.7456,-.3452;-2.8149,-1.6269,-.3387;-2.2189,-.4938,-.7657;-6.0523,-.7471,-.8146;-2.3647,1.4329,-1.4834;-4.8978,1.3535,-1.5753;-4.6517,-2.6699,.0037;-2.1294,-2.4066,-.0011;1.1956,.5195,-.7223;1.2924,-.8879,-.2909;-.7157,-.3784,-.7044;-2.7357,2.0946,1.6736;-3.5948,1.4387,1.8326;-2.9045,3.1394,1.4136;-1.4898,1.6353,1.8057;-.6101,2.2764,1.6608;.1209,-1.4687,-.2904;-.0412,.8529,-.9933;-1.2249,.3393,2.0611;.0368,.0549,2.6289;.204,-1.0233,2.5236;.8444,.5882,2.1004;.057,.3333,3.6957;2.2944,1.5511,-.7254;2.5422,-1.6196,.1334;3.249,-.8846,1.008;3.3439,-1.8858,-.9016;2.2523,-2.7724,.7276;2.4411,2.0842,.5036;3.4748,1.0311,-1.0713;2.0298,2.5515,-1.5573; 0.4064737 0.1785089 0.1608566 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= 981 981 981 981 981 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -1326.76287647191 -1326.92461049553 -0.161734023624 -1327.42135297851 -0.496742482977 -1327.42302040599 -0.001667427476 -1327.42305622479 -0.000035818809 -1327.42307841544 -0.000022190643 -1327.42308034189 -0.000001926456 -1327.42308130136 -0.000000959461 -1327.42308180747 -0.000000506118 -1327.42308211456 -0.000000307088 -1327.42308219411 -0.000000079545 -1327.42308222742 -0.000000033314 -1327.42308224521 -0.000000017792 -1327.42308224878 -0.000000003566 -1327.42308224920 -0.000000000425 -1327.42308224922 -0.000000000019 -1327.42308225 16 0.7582 1.321904173436e+03 -7.353073317622e+03 2.590178990802e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570870840 LenY= 1569883798 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. 0.7582 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C C C N H H H H H C C B C H H C H N N O C H H H C C F F F F F F 13 13 13 13 13 14 1 1 1 1 1 13 13 11 13 1 1 13 1 14 14 17 13 1 1 1 13 13 19 19 19 19 19 19 0.00514 -0.00525 0.00503 -0.00517 0.00514 -0.02215 -0.00107 -0.00102 0.00047 0.00046 -0.00099 0.00552 0.00410 0.00900 -0.00015 0.00003 0.00004 0.00001 -0.00001 -0.00723 -0.00782 0.01309 0.00070 -0.00004 0.00028 0.00045 -0.01390 -0.01315 0.00866 0.01200 -0.00063 0.01242 0.00491 0.00052 5.77769 -5.90635 5.65342 -5.81135 5.77598 -7.15709 -4.79031 -4.56946 2.08293 2.06707 -4.43630 6.20081 4.61164 12.91202 -0.16597 0.11753 0.19702 0.01356 -0.05197 -2.33528 -2.52526 -7.93273 0.78572 -0.19194 1.25817 2.02846 -15.63104 -14.78066 36.41650 50.49198 -2.63849 52.24824 20.65117 2.16706 2.06162 -2.10753 2.01728 -2.07363 2.06101 -2.55383 -1.70930 -1.63050 0.74324 0.73758 -1.58298 2.21260 1.64555 4.60733 -0.05922 0.04194 0.07030 0.00484 -0.01854 -0.83329 -0.90107 -2.83060 0.28036 -0.06849 0.44895 0.72380 -5.57754 -5.27411 12.99431 18.01679 -0.94148 18.64347 7.36885 0.77326 1.92723 -1.97015 1.88578 -1.93846 1.92666 -2.38735 -1.59788 -1.52421 0.69479 0.68950 -1.47979 2.06837 1.53828 4.30699 -0.05536 0.03920 0.06572 0.00452 -0.01733 -0.77897 -0.84234 -2.64607 0.26209 -0.06402 0.41968 0.67662 -5.21395 -4.93030 12.14724 16.84231 -0.88011 17.42814 6.88849 0.72285 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 -0.034370 0.020967 -0.036470 0.020870 -0.033908 0.043050 0.005997 0.001294 0.002403 0.002466 0.001094 -0.147608 -0.144349 -0.103173 0.001475 0.000848 0.000171 -0.002296 -0.001720 -0.080462 -0.074278 -0.021859 -0.001931 -0.002459 -0.002871 -0.001394 -0.003875 -0.002325 0.055255 0.054922 -0.005517 -0.004099 0.023617 -0.011563 -0.026332 0.009989 -0.025505 0.009393 -0.024095 0.029557 -0.004987 0.001604 -0.000890 -0.000970 0.002077 -0.133164 -0.110643 -0.074838 0.000731 -0.000723 0.000418 -0.000390 0.001357 -0.048454 -0.071884 -0.030176 -0.004139 -0.002850 -0.004278 -0.001567 0.002222 0.000179 -0.028372 -0.014841 0.006621 0.035063 -0.014522 0.019713 0.060702 -0.030956 0.061975 -0.030264 0.058003 -0.072607 -0.001010 -0.002898 -0.001514 -0.001496 -0.003170 0.280772 0.254992 0.178011 -0.002206 -0.000125 -0.000589 0.002686 0.000363 0.128916 0.146162 0.052035 0.006070 0.005309 0.007149 0.002961 0.001653 0.002146 -0.026883 -0.040081 -0.001105 -0.030964 -0.009095 -0.008149 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 -0.002780 0.001560 -0.001411 0.000534 0.001060 0.001536 0.000691 -0.000481 0.000900 -0.000440 0.000625 -0.018703 -0.025975 -0.006137 -0.001549 -0.001098 -0.001187 -0.001837 -0.000956 -0.007269 -0.019543 -0.006037 0.001749 0.000076 0.000613 0.000027 0.004421 -0.005197 -0.015517 -0.048344 -0.001916 0.055869 0.019508 -0.001292 -0.005127 0.002084 -0.004328 0.001957 -0.001249 0.004502 0.000024 0.000607 -0.000144 0.000395 -0.000052 -0.090153 -0.066698 -0.019344 -0.000985 -0.001280 -0.000658 -0.002181 -0.001151 -0.044982 -0.044998 -0.030755 -0.003191 -0.000622 -0.001090 -0.000090 -0.002423 0.001408 0.016191 0.001042 -0.002113 0.023526 0.022855 -0.000000 0.038351 -0.018398 0.041344 -0.018563 0.038549 -0.045834 0.001924 -0.002049 -0.000267 -0.000249 -0.001673 0.111373 0.131722 0.084819 0.000590 0.000874 0.000995 0.003642 0.003484 0.083038 0.045999 0.018170 -0.001362 -0.002157 0.003444 0.000806 0.000241 -0.000820 -0.002794 -0.000244 0.004530 0.032217 0.010680 0.004348 0.125 0.9303 -0.3448 0.9908 -0.0986 0.093 -0.0525 0.3532 0.9341 -0.0409 -0.0346 0.0755 -5.491 -4.64 10.13 -1.959 -1.656 3.615 -1.832 -1.548 3.379 1 C 13 -0.0424 0.3581 0.9327 -0.1683 0.9177 -0.36 0.9848 0.1722 -0.0214 -0.0381 0.0169 0.0212 -5.115 2.27 2.844 -1.825 0.81 1.015 -1.706 0.757 0.949 2 C 13 -0.0542 0.9271 -0.371 0.9978 0.0649 0.0166 -0.0394 0.3693 0.9285 -0.042 -0.0366 0.0786 -5.632 -4.916 10.548 -2.01 -1.754 3.764 -1.879 -1.64 3.518 3 C 13 -0.0344 0.3671 0.9296 0.0525 0.9295 -0.3651 0.998 -0.0362 0.0513 -0.0377 0.0167 0.021 -5.054 2.243 2.811 -1.804 0.8 1.003 -1.686 0.748 0.938 4 C 13 -0.2416 0.9016 -0.3588 0.9703 0.2272 -0.0824 -0.0072 0.368 0.9298 -0.0397 -0.0336 0.0733 -5.33 -4.503 9.832 -1.902 -1.607 3.508 -1.778 -1.502 3.28 5 C 13 -0.0356 0.3573 0.9333 0.9984 0.0547 0.0172 -0.0449 0.9324 -0.3586 -0.0903 0.0432 0.0471 -3.484 1.667 1.817 -1.243 0.595 0.648 -1.162 0.556 0.606 6 N 14 -0.0535 0.9267 -0.372 -0.0445 0.37 0.928 0.9976 0.0662 0.0214 -0.0058 -2.0E-4 0.006 -3.094 -0.13 3.224 -1.104 -0.046 1.151 -1.032 -0.043 1.076 7 H 1 -0.0791 0.3517 0.9328 0.8989 0.4296 -0.0857 -0.4309 0.8317 -0.3501 -0.0037 0.001 0.0027 -1.986 0.537 1.449 -0.709 0.191 0.517 -0.662 0.179 0.483 8 H 1 -0.0575 0.4031 0.9133 -0.2484 0.8803 -0.4042 0.9669 0.2502 -0.0495 -0.0016 -0.001 0.0026 -0.866 -0.545 1.411 -0.309 -0.194 0.503 -0.289 -0.182 0.471 9 H 1 -0.0559 0.3295 0.9425 0.1568 0.9352 -0.3176 0.986 -0.1301 0.1039 -0.0016 -0.001 0.0026 -0.857 -0.512 1.369 -0.306 -0.183 0.488 -0.286 -0.171 0.457 10 H 1 -0.0267 0.2825 0.9589 0.9395 -0.3205 0.1206 0.3414 0.9041 -0.2569 -0.0037 9.0E-4 0.0028 -1.954 0.466 1.488 -0.697 0.166 0.531 -0.652 0.156 0.496 11 H 1 0.8456 -0.4529 0.2825 0.4986 0.8591 -0.1154 -0.1904 0.2384 0.9523 -0.1677 -0.159 0.3267 -22.504 -21.333 43.837 -8.03 -7.612 15.642 -7.507 -7.116 14.622 12 C 13 0.7911 0.6081 -0.0661 -0.5915 0.733 -0.3358 -0.1558 0.3047 0.9396 -0.1587 -0.15 0.3088 -21.302 -20.132 41.434 -7.601 -7.184 14.785 -7.106 -6.715 13.821 13 C 13 0.996 0.0778 0.0448 -0.0613 0.9537 -0.2945 -0.0657 0.2906 0.9546 -0.1045 -0.1006 0.2052 -17.896 -17.231 35.127 -6.386 -6.148 12.534 -5.969 -5.748 11.717 14 B 11 0.2134 -0.0762 0.974 0.5982 0.7984 -0.0686 0.7724 -0.5973 -0.2159 -0.0025 -5.0E-4 0.0029 -0.331 -0.064 0.396 -0.118 -0.023 0.141 -0.11 -0.022 0.132 15 C 13 0.1984 0.8874 -0.4161 0.6392 0.2047 0.7413 0.743 -0.4131 -0.5267 -0.0014 -0.001 0.0024 -0.735 -0.527 1.262 -0.262 -0.188 0.45 -0.245 -0.176 0.421 16 H 1 -0.1087 -0.5755 0.8106 0.7993 0.4342 0.4154 -0.591 0.693 0.4128 -0.0012 -8.0E-4 0.002 -0.644 -0.435 1.079 -0.23 -0.155 0.385 -0.215 -0.145 0.36 17 H 1 0.8459 0.5331 -0.0159 -0.4257 0.6569 -0.6223 -0.3214 0.5332 0.7826 -0.0034 -0.0026 0.0061 -0.458 -0.356 0.814 -0.163 -0.127 0.29 -0.153 -0.119 0.271 18 C 13 0.321 -0.5687 0.7573 0.9202 0.3763 -0.1075 -0.2238 0.7314 0.6442 -0.0027 -0.002 0.0047 -1.463 -1.054 2.517 -0.522 -0.376 0.898 -0.488 -0.352 0.84 19 H 1 0.8085 -0.4801 0.3403 0.5617 0.802 -0.2031 -0.1754 0.3554 0.9181 -0.0951 -0.0746 0.1697 -3.667 -2.876 6.543 -1.308 -1.026 2.335 -1.223 -0.959 2.183 20 N 14 0.7389 0.6737 0.0095 -0.6444 0.7107 -0.2822 -0.1969 0.2024 0.9593 -0.0927 -0.0724 0.1651 -3.574 -2.793 6.368 -1.275 -0.997 2.272 -1.192 -0.932 2.124 21 N 14 -0.3051 0.904 -0.2994 0.8923 0.3812 0.2419 -0.3328 0.1934 0.9229 -0.0342 -0.0328 0.0669 2.472 2.372 -4.843 0.882 0.846 -1.728 0.824 0.791 -1.616 22 O 17 -0.5126 0.8576 -0.0417 0.7871 0.4887 0.3764 -0.3432 -0.1601 0.9255 -0.0051 -0.0024 0.0075 -0.687 -0.318 1.005 -0.245 -0.114 0.359 -0.229 -0.106 0.335 23 C 13 0.0855 0.9656 0.2455 0.9936 -0.101 0.0513 -0.0743 -0.2395 0.968 -0.0034 -0.0025 0.0059 -1.81 -1.333 3.143 -0.646 -0.476 1.122 -0.604 -0.445 1.048 24 H 1 -0.3207 0.9068 -0.2738 0.9438 0.3304 -0.0112 -0.0803 0.262 0.9617 -0.0055 -0.0026 0.0082 -2.953 -1.41 4.363 -1.054 -0.503 1.557 -0.985 -0.47 1.455 25 H 1 -0.1298 0.9767 -0.1709 0.9914 0.1311 -0.0038 -0.0187 0.1699 0.9853 -0.0017 -0.0014 0.0031 -0.913 -0.742 1.655 -0.326 -0.265 0.591 -0.305 -0.247 0.552 26 H 1 0.8644 -0.4303 0.2599 -0.074 0.4025 0.9124 0.4972 0.808 -0.3161 -0.0068 0.002 0.0048 -0.913 0.262 0.651 -0.326 0.094 0.232 -0.305 0.088 0.217 27 C 13 0.7897 0.6093 -0.0712 -0.2344 0.4069 0.8829 -0.5669 0.6806 -0.4642 -0.0065 0.0014 0.0051 -0.867 0.187 0.68 -0.309 0.067 0.243 -0.289 0.062 0.227 28 C 13 0.1921 0.9774 -0.0887 -0.164 0.121 0.979 0.9676 -0.1735 0.1836 -0.0312 -0.0299 0.0611 -15.654 -15.037 30.691 -5.586 -5.366 10.951 -5.221 -5.016 10.237 29 F 19 -0.1813 -0.3367 0.924 0.4179 0.8241 0.3823 0.8902 -0.4554 0.0087 -0.0402 -0.0395 0.0797 -20.188 -19.821 40.009 -7.204 -7.073 14.276 -6.734 -6.612 13.346 30 F 19 0.9308 0.0099 0.3653 -0.3198 -0.462 0.8273 -0.1769 0.8869 0.4268 -0.0064 -0.0028 0.0092 -3.197 -1.415 4.612 -1.141 -0.505 1.646 -1.067 -0.472 1.539 31 F 19 -0.5652 0.0637 0.8225 -0.6153 0.6316 -0.4717 0.5496 0.7727 0.3178 -0.0446 -0.0434 0.0881 -22.416 -21.806 44.222 -7.999 -7.781 15.779 -7.477 -7.274 14.751 32 F 19 -0.2016 0.9093 -0.3639 -0.5207 0.2152 0.8262 0.8296 0.356 0.4301 -0.0231 -0.0207 0.0438 -11.612 -10.404 22.016 -4.143 -3.712 7.856 -3.873 -3.47 7.344 33 F 19 PT11191.600S 2024-06-26T11:29:04.000 -24.82750 -24.82665 -24.82659 -24.82583 -24.82578 -24.82553 -19.28805 -14.54764 -14.40127 -14.40103 -10.52253 -10.52203 -10.38965 -10.38909 -10.36770 -10.35372 -10.35309 -10.34651 -10.33832 -10.33783 -10.33382 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 BPR 2024-06-26T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1327.4230822 S2=0.758242 S2-1=0. S2A=0.750056 RMSD=4.927e-09 Dipole=3.9289822,-0.7506754,-0.6348201 Quadrupole=16.7973418,-7.0414507,-9.7558912,-0.5396125,3.3969968,-0.2803739 PG=C01 [X(C12H11B1F6N3O1)] 0 2.9749445246 0.831762041 -0.2342307502 0 4.321776232 0.6113856615 -0.4647545078 0 4.8996907485 -0.5761883964 -0.0208154226 0 4.1091738459 -1.5150906945 0.6453004523 0 2.7719603061 -1.2386250192 0.8563073538 0 2.2324318035 -0.0779614499 0.4283748739 0 5.9590304524 -0.773392384 -0.1960052106 0 2.4309901379 1.7204045382 -0.5591175229 0 4.9030042361 1.3633237512 -0.9981453995 0 4.5241482548 -2.4585403371 0.9997468016 0 2.075257425 -1.9090129599 1.3632043323 0 -1.1382604284 1.0733965394 0.4057583166 0 -1.2502563382 -0.1744882501 1.1845627815 0 0.7591922701 0.1751616825 0.6344042181 0 1.9388991459 -0.1703338126 -3.152429199 0 2.7695890929 -0.8535178482 -2.9610852796 0 2.1000564847 0.6983053714 -3.7905463582 0 0.7332223841 -0.3938892155 -2.6259977234 0 -0.1200512243 0.2721151044 -2.8110260768 0 -0.0825652418 -0.738054086 1.353824205 0 0.1022161124 1.3137338268 0.0629940251 0 0.4968481097 -1.414752003 -1.7792781391 0 -0.846753255 -1.8330596932 -1.6574632573 0 -0.9109130818 -2.4602797734 -0.7607558484 0 -1.525399155 -0.9729672777 -1.532922008 0 -1.1570307915 -2.4137402364 -2.54210816 0 -2.2646134639 1.9323781683 -0.1090762136 0 -2.5166208967 -0.7927491786 1.7245582759 0 -3.4697687173 -0.8258531712 0.778495202 0 -3.0079942984 -0.1068261365 2.7603417269 0 -2.3137129456 -2.0429754268 2.1268278256 0 -2.7549573025 1.4248458072 -1.2571589808 0 -3.2809281882 2.0039785045 0.7543071657 0 -1.861926238 3.1706973539 -0.3686564986