Gaussian 16 GINC-IRENE4393 PENASFRA f_benzopiperidine ES64L-G16RevC.02 1-Mar-2023 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RwB97XD GenECP FOpt # opt=modredundant freq wb97xd/genecp scrf=(solvent=toluene,pcm)nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 194.93220639999993 0 1 AuxInfo=1/0/N:23,2,4,17,20,3,7,15,16,5,13,10,30,31,14;12/E:(4,5)(8,9)(13,14);/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.4;/rA:31nHC3C3C3C3HC3HHB4HH0C3NCCCHHCHHCHHHHHHFF/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s10;;s5s7;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17s20;s17;s17;s20;s20;s23;s23;s10;s10;/rC:.3595,.5182,.1058;1.4342,.3756,.1453;2.2856,1.4567,-.0491;1.9581,-.8888,.397;3.6777,1.3163,-.0089;1.8565,2.4372,-.2344;3.335,-1.0604,.4466;1.2986,-1.7354,.5524;3.7537,-2.0429,.6398;4.6492,2.5726,-.27;5.9196,2.3285,.3535;5.8436,1.4846,.2636;4.1743,.0309,.2399;5.6107,-.1047,.2704;6.1469,-.6615,1.519;6.1575,-.7745,-.9191;7.6649,-.5187,1.5494;5.6871,-.1205,2.3493;5.8707,-1.7226,1.62;7.6737,-.6334,-.9579;5.6975,-.3207,-1.7985;5.8766,-1.8402,-.911;8.3019,-1.1761,.3254;8.0481,-.9618,2.4724;7.9218,.5465,1.5708;8.0615,-1.1599,-1.834;7.9279,.4261,-1.0771;9.3826,-1.0114,.3226;8.1441,-2.2609,.374;4.3396,3.7684,.5083;5.0212,2.7861,-1.6656; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=f_benzopiperidine.log nprocshared=128 mem=30GB chk=f_benzopiperidine.chk # opt=modredundant freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosym 1/6=300,18=120,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 f_benzopiperidine Add virtual bond connecting atoms H11 and B10 Dist= 2.71D+00. The following ModRedundant input section has been read: X 10 F X 11 F X 12 F X 14 F 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 1 2 2 3 3 4 4 5 5 7 7 10 10 10 11 13 14 14 15 15 15 16 16 16 17 17 17 20 20 20 23 23 2 3 4 5 6 7 8 10 13 9 13 11 30 31 12 14 15 16 17 18 19 20 21 22 23 24 25 23 26 27 28 29 1.0849 1.3898 1.3915 1.3997 1.0862 1.3884 1.0843 1.6094 1.4003 1.0854 1.3922 1.4361 1.46 1.46 0.8521 1.4431 1.4685 1.4705 1.525 1.0925 1.1011 1.5232 1.0913 1.1021 1.5284 1.0933 1.096 1.5284 1.0933 1.0962 1.0931 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 30 10 5 5 7 13 13 15 14 14 14 17 17 18 14 14 14 20 20 21 15 15 15 23 23 24 16 16 16 23 23 26 17 17 17 20 20 28 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 3 4 4 5 6 6 7 8 8 10 13 13 9 13 13 11 30 31 30 31 31 12 7 14 14 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 23 26 27 26 27 27 20 28 29 28 29 29 119.9703 119.93 120.099 121.8202 118.9476 119.2319 119.4774 120.4269 120.0957 121.1595 116.7357 122.0912 120.056 119.7154 120.2275 109.3246 115.1385 115.0288 95.4689 102.3851 116.3475 92.4978 122.1496 116.2988 121.5516 114.6458 113.3187 112.2906 110.176 107.7456 110.594 110.9454 109.7616 107.5703 110.3958 107.8008 109.8597 111.1268 110.0889 107.4966 111.0197 109.1346 108.9499 110.8388 109.632 107.1689 110.7866 109.2043 108.855 110.8591 109.8277 107.2187 110.3856 110.4439 109.2524 110.5354 109.214 106.9308 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 13 13 13 3 3 10 10 4 4 9 9 5 30 31 5 5 7 7 13 13 13 16 16 16 13 13 13 15 15 15 14 14 14 18 18 18 19 19 19 14 14 14 21 21 21 22 22 22 15 15 15 24 24 24 25 25 25 16 16 16 26 26 26 27 27 27 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 11 11 11 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 5 6 5 6 7 8 7 8 10 13 10 13 9 13 9 13 11 30 31 11 30 31 7 14 7 14 5 14 5 14 12 12 12 15 16 15 16 17 18 19 17 18 19 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 23 26 27 23 26 27 23 26 27 20 28 29 20 28 29 20 28 29 17 28 29 17 28 29 17 28 29 -179.8754 0.2964 0.4307 -179.3975 -179.9437 0.1204 -0.2497 179.8144 178.5635 -0.1215 -1.6088 179.7062 -179.8465 -0.2271 0.0897 179.7091 156.0704 50.0417 -89.4368 -25.3159 -131.3446 89.1769 -0.3697 179.5956 -179.0414 0.9239 0.5493 -179.4141 -179.8319 0.2046 29.0429 148.108 -93.3703 123.0037 -106.2879 -57.0308 73.6776 -169.3992 -48.2369 69.0756 59.3943 -179.4433 -62.1309 168.5251 46.9741 -69.8792 -59.6021 178.8469 61.9936 -56.0463 -178.506 64.7834 -175.2779 62.2624 -54.4481 65.9728 -56.4869 -173.1975 56.1384 178.518 -64.7262 175.698 -61.9224 54.8334 -65.3214 57.0582 173.814 53.7308 176.2719 -66.3799 175.1971 -62.2618 55.0864 -66.6956 55.8454 173.1936 -53.6793 -176.1667 66.4546 -175.0893 62.4233 -54.9555 66.6075 -55.8799 -173.2586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 11 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00308 0.00619 0.00668 0.00755 0.01061 0.01456 0.01838 0.01906 0.02171 0.02186 0.02205 0.02220 0.02227 0.02238 0.02327 0.03176 0.03590 0.04066 0.04433 0.04586 0.04961 0.05063 0.05612 0.05978 0.06126 0.06793 0.06882 0.07780 0.07976 0.08077 0.08106 0.08529 0.08914 0.09157 0.09530 0.11484 0.12043 0.12799 0.15212 0.15984 0.16000 0.16035 0.16054 0.16152 0.17487 0.19165 0.21559 0.21981 0.22544 0.23853 0.24870 0.26576 0.28625 0.28714 0.28817 0.29998 0.33304 0.33461 0.33560 0.33995 0.34097 0.34128 0.34278 0.34436 0.34447 0.34458 0.34542 0.34695 0.34993 0.35277 0.35408 0.35421 0.35480 0.36317 0.39121 0.39758 0.42417 0.45216 0.46461 0.47221 0.47813 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -2.35607065e-07 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000066 0.000016 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.952629e-11 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 1 2 2 3 3 4 4 5 5 7 7 10 10 10 11 13 14 14 15 15 15 16 16 16 17 17 17 20 20 20 23 23 2 3 4 5 6 7 8 10 13 9 13 11 30 31 12 14 15 16 17 18 19 20 21 22 23 24 25 23 26 27 28 29 1.0843 1.3891 1.391 1.3974 1.0854 1.3886 1.0843 1.5978 1.402 1.0844 1.3918 1.4361 1.3758 1.3817 0.8522 1.4472 1.4685 1.4737 1.5244 1.0921 1.1003 1.5232 1.0915 1.1012 1.5283 1.0931 1.0959 1.5282 1.093 1.0959 1.0929 1.0972 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0017|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0058|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = -0.0009|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 30 10 5 5 7 13 13 15 14 14 14 17 17 18 14 14 14 20 20 21 15 15 15 23 23 24 16 16 16 23 23 26 17 17 17 20 20 28 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 3 4 4 5 6 6 7 8 8 10 13 13 9 13 13 11 30 31 30 31 31 12 7 14 14 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 23 26 27 26 27 27 20 28 29 28 29 29 120.0631 120.0137 119.9223 121.3408 119.4073 119.2502 119.944 120.2303 119.8256 120.7388 117.7104 121.5422 119.9937 119.6943 120.311 108.6896 116.7746 116.9961 96.6931 100.8752 113.1569 92.4926 121.3855 116.9839 121.6303 115.2137 113.0147 112.7681 110.1259 107.8472 110.4356 111.1186 109.5467 107.728 110.4151 107.7241 109.4811 110.9647 110.4038 107.7706 110.9075 109.0005 109.0542 110.8735 109.7382 107.175 111.0431 108.9977 108.8914 110.9063 109.7962 107.1025 110.3689 110.419 109.2603 110.4556 109.3282 106.9335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0012|-DE/DX = 0.0003|-DE/DX = -0.0015|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0012|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0022|-DE/DX = 0.0005|-DE/DX = -0.0019|-DE/DX = 0.0014|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 13 13 13 3 3 10 10 4 4 9 9 5 30 31 5 5 7 7 13 13 13 16 16 16 13 13 13 15 15 15 14 14 14 18 18 18 19 19 19 14 14 14 21 21 21 22 22 22 15 15 15 24 24 24 25 25 25 16 16 16 26 26 26 27 27 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 11 11 11 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 5 6 5 6 7 8 7 8 10 13 10 13 9 13 9 13 11 30 31 11 30 31 7 14 7 14 5 14 5 14 12 12 12 15 16 15 16 17 18 19 17 18 19 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 23 26 27 23 26 27 23 26 27 20 28 29 20 28 29 20 28 29 17 28 29 17 28 29 17 28 -179.8415 0.6502 0.5176 -178.9907 -179.7849 0.2714 -0.1438 179.9125 -179.3659 -0.4176 0.1432 179.0914 -179.9553 -0.311 -0.0114 179.6329 152.1028 44.1337 -94.5774 -26.8046 -134.7737 86.5152 -0.0467 -179.8587 178.8926 -0.9194 0.4088 -179.788 -179.9481 -0.1449 31.6356 152.8686 -91.9343 129.3008 -99.0356 -50.5107 81.153 -169.2229 -47.8154 69.6585 58.9966 -179.5959 -62.1219 168.5551 47.2396 -69.6923 -58.5834 -179.8989 63.1692 -56.2834 -178.6232 64.6755 -175.7197 61.9405 -54.7607 65.3652 -56.9746 -173.6758 55.2839 177.7512 -65.7265 174.6556 -62.8771 53.6453 -65.9219 56.5454 173.0677 54.2463 176.6583 -66.0001 175.4899 -62.0981 55.2435 -66.308 56.104 173.4456 -53.7603 -176.1508 66.4453 -175.1149 62.4946 -54.9093 66.7159 -55.6746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 5 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 7 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this 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-0.01757 0.00592 0.00653 0.00969 0.27277 0.48156 0.04076 0.00789 0.00491 0.01218 0.00431 0.27258 0.48223 0.02987 -0.01955 0.00536 0.00625 0.01057 0.27258 0.48058 0.03601 0.01031 0.00490 0.01221 0.00431 0.27335 0.48276 0.03085 -0.02317 0.01267 0.00487 0.00449 0.27278 0.48382 0.05079 0.02615 0.00462 0.01220 0.00435 1.07784 0.91684 0.40836 0.37029 0.40190 1.07417 0.80908 0.75840 0.80280 0.88549 0.62427 0.49334 0.59056 -0.20639 0.02159 -0.00177 0.03087 0.00044 0.00021 0.00122 0.00098 0.00074 1.07783 0.91682 0.40667 0.41326 0.36099 1.07283 0.80663 0.81651 0.74462 0.89051 0.62250 0.63312 0.46981 -0.17389 0.01471 0.02636 0.02064 0.00170 0.00094 0.00070 0.00007 0.00008 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 H C C C C H C H H B H H C N C C C H H C H H C H H H H H H F F 0.212820 -0.411147 -0.091451 -0.303671 -0.546090 0.245037 -0.146418 0.238947 0.189669 0.288155 0.072452 0.147209 0.092560 0.079821 -0.151419 -0.358783 -0.477231 0.226371 0.167413 -0.415385 0.220899 0.205376 -0.437570 0.210186 0.175619 0.212681 0.179106 0.214186 0.145303 -0.061232 -0.123413 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 52 53 54 55 56 57 58 59 60 61 O O O O O V V V V V -0.408648 -0.408321 -0.342534 -0.336783 -0.326305 0.037321 0.041670 0.045715 0.046641 0.052130 1.727801 1.574750 1.404745 1.210017 1.553148 0.150596 1.096110 0.246290 1.136727 0.161119 7.053116871645D+02 2.0369 -5.7356 1.6796 6.3140 -58.5134 -103.6252 -92.8068 -27.6189 9.0247 1.4828 26.4684 -18.6434 -7.8250 -27.6189 9.0247 1.4828 -1032.1557 -170.1152 -32.6764 -509.2410 -163.4892 40.3655 -445.4823 -46.5854 -4.2867 14.1115 -13169.7681 -1683.7698 -529.2164 -837.6914 173.1408 -537.8929 85.7775 -95.7138 104.4585 -3126.1165 -2658.7169 -356.5058 117.9204 5.2115 -141.0196 0 -708.1546683 3.986E-9 0.001904 19.6785946,-13.8609019,-5.8176927,-20.533986,6.7096453,1.102433 C01 [X(C11H16B1F2N1)] 0.8013613 -2.256549 0.660801 -0.000000045 -0.000000095 0.000000004 -0.000000038 -0.000000328 0.000000356 0.000000135 -0.000000341 -0.000000216 -0.000000373 0.000000396 -0.000000210 -0.000000213 0.000001262 -0.000000228 0.000000078 0.000000029 -0.000000004 0.000001157 -0.000000115 0.000000307 -0.000000072 -0.000000014 -0.000000048 -0.000000016 0.000000097 0.000000371 -0.008473854 -0.003680395 -0.003688317 0.005741771 -0.002175930 0.002083507 0.006690510 -0.003938873 0.004193812 0.000000026 -0.000001028 -0.000000107 -0.003956779 0.009795040 -0.002591944 0.000000925 -0.000002019 0.000001388 -0.000000951 0.000000136 0.000001352 -0.000001014 0.000000440 -0.000000813 -0.000000252 0.000000511 -0.000000291 -0.000000545 0.000000224 -0.000000276 0.000000097 -0.000000121 0.000000069 0.000000201 0.000000143 -0.000000190 0.000000448 -0.000000087 -0.000000401 -0.000000068 0.000000412 0.000000069 -0.000000239 0.000000013 -0.000000066 0.000000419 0.000000180 -0.000000073 0.000000022 -0.000000015 -0.000000030 0.000000023 0.000000100 -0.000000019 -0.000000007 -0.000000093 0.000000033 -0.000000039 -0.000000229 0.000000003 -0.000000461 0.000000401 0.000000592 -0.000000844 0.000000301 0.000001372 194.93220639999993 AuxInfo=1/0/N:23,2,4,17,20,3,7,15,16,5,13,10,30,31,14;12/E:(4,5)(8,9)(13,14);/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.4;/rA:31nHC3C3C3C3HC3HHB4HH0C3NCCCHHCHHCHHHHHHFF/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s10;;s5s7;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17s20;s17;s17;s20;s20;s23;s23;s10;s10;/rC:.3625,.6414,.4297;1.4339,.4774,.3994;2.291,1.5301,.1048;1.952,-.7863,.663;3.6756,1.3481,.0555;1.8787,2.5164,-.0832;3.3246,-.9937,.6282;1.2877,-1.6112,.8948;3.7294,-1.9787,.8328;4.6492,2.5725,-.27;5.9196,2.3286,.3535;5.8436,1.4845,.2636;4.1744,.0654,.3227;5.6107,-.1047,.2704;6.2063,-.7588,1.4425;6.0765,-.6821,-1.003;7.7254,-.6415,1.3932;5.8032,-.2767,2.3357;5.92,-1.8206,1.4768;7.5921,-.5757,-1.1117;5.5877,-.1379,-1.8131;5.76,-1.7349,-1.0664;8.2754,-1.2239,.0916;8.1503,-1.1548,2.2598;8.0055,.415,1.4734;7.9158,-1.0456,-2.044;7.8701,.4827,-1.1708;9.3578,-1.0827,.0381;8.093,-2.3057,.0736;4.3834,3.7622,.3678;5.0325,2.736,-1.5874; Gaussian 16 GINC-IRENE4393 PENASFRA f_benzopiperidine ES64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.93220639999993 AuxInfo=1/0/N:23,2,4,17,20,3,7,15,16,5,13,10,30,31,14;12/E:(4,5)(8,9)(13,14);/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.4;/rA:31nHC3C3C3C3HC3HHB4HH0C3NCCCHHCHHCHHHHHHFF/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s10;;s5s7;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17s20;s17;s17;s20;s20;s23;s23;s10;s10;/rC:.3625,.6414,.4297;1.4339,.4774,.3994;2.291,1.5301,.1048;1.952,-.7863,.663;3.6756,1.3481,.0555;1.8787,2.5164,-.0832;3.3246,-.9937,.6282;1.2877,-1.6112,.8948;3.7294,-1.9787,.8328;4.6492,2.5725,-.27;5.9196,2.3286,.3535;5.8436,1.4845,.2636;4.1744,.0654,.3227;5.6107,-.1047,.2704;6.2063,-.7588,1.4425;6.0765,-.6821,-1.003;7.7254,-.6415,1.3932;5.8032,-.2767,2.3357;5.92,-1.8206,1.4768;7.5921,-.5757,-1.1117;5.5877,-.1379,-1.8131;5.76,-1.7349,-1.0664;8.2754,-1.2239,.0916;8.1503,-1.1548,2.2598;8.0055,.4149,1.4734;7.9158,-1.0456,-2.044;7.8701,.4827,-1.1708;9.3578,-1.0827,.0381;8.093,-2.3057,.0736;4.3834,3.7622,.3678;5.0325,2.736,-1.5874; f_benzopiperidine Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 3 4 4 5 5 7 7 10 10 10 11 13 14 14 15 15 15 16 16 16 17 17 17 20 20 20 23 23 2 3 4 5 6 7 8 10 13 9 13 11 30 31 12 14 15 16 17 18 19 20 21 22 23 24 25 23 26 27 28 29 1.0843 1.3891 1.391 1.3974 1.0854 1.3886 1.0843 1.5978 1.402 1.0844 1.3918 1.4361 1.3758 1.3817 0.8522 1.4472 1.4685 1.4737 1.5244 1.0921 1.1003 1.5232 1.0915 1.1012 1.5283 1.0931 1.0959 1.5282 1.093 1.0959 1.0929 1.0972 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 30 10 5 5 7 13 13 15 14 14 14 17 17 18 14 14 14 20 20 21 15 15 15 23 23 24 16 16 16 23 23 26 17 17 17 20 20 28 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 3 4 4 5 6 6 7 8 8 10 13 13 9 13 13 11 30 31 30 31 31 12 7 14 14 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 23 26 27 26 27 27 20 28 29 28 29 29 120.0631 120.0137 119.9223 121.3408 119.4073 119.2502 119.944 120.2303 119.8256 120.7388 117.7104 121.5422 119.9937 119.6943 120.311 108.6896 116.7746 116.9961 96.6931 100.8752 113.1569 92.4926 121.3855 116.9839 121.6303 115.2137 113.0147 112.7681 110.1259 107.8472 110.4356 111.1186 109.5467 107.728 110.4151 107.7241 109.4811 110.9647 110.4038 107.7706 110.9075 109.0005 109.0542 110.8735 109.7382 107.175 111.0431 108.9977 108.8914 110.9063 109.7962 107.1025 110.3689 110.419 109.2603 110.4556 109.3282 106.9335 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 13 13 13 3 3 10 10 4 4 9 9 5 30 31 5 5 7 7 13 13 13 16 16 16 13 13 13 15 15 15 14 14 14 18 18 18 19 19 19 14 14 14 21 21 21 22 22 22 15 15 15 24 24 24 25 25 25 16 16 16 26 26 26 27 27 27 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 11 11 11 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 5 6 5 6 7 8 7 8 10 13 10 13 9 13 9 13 11 30 31 11 30 31 7 14 7 14 5 14 5 14 12 12 12 15 16 15 16 17 18 19 17 18 19 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 23 26 27 23 26 27 23 26 27 20 28 29 20 28 29 20 28 29 17 28 29 17 28 29 17 28 29 -179.8415 0.6502 0.5176 -178.9907 -179.7849 0.2714 -0.1438 179.9125 -179.3659 -0.4176 0.1432 179.0914 -179.9553 -0.311 -0.0114 179.6329 152.1028 44.1337 -94.5774 -26.8046 -134.7737 86.5152 -0.0467 -179.8587 178.8926 -0.9194 0.4088 -179.788 -179.9481 -0.1449 31.6356 152.8686 -91.9343 129.3008 -99.0356 -50.5107 81.153 -169.2229 -47.8154 69.6585 58.9966 -179.5959 -62.1219 168.5551 47.2396 -69.6923 -58.5834 -179.8989 63.1692 -56.2834 -178.6232 64.6755 -175.7197 61.9405 -54.7607 65.3652 -56.9746 -173.6758 55.2839 177.7512 -65.7265 174.6556 -62.8771 53.6453 -65.9219 56.5454 173.0677 54.2463 176.6583 -66.0001 175.4899 -62.0981 55.2435 -66.308 56.104 173.4456 -53.7603 -176.1508 66.4453 -175.1149 62.4946 -54.9093 66.7159 -55.6746 -173.0785 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00266 0.00481 0.00515 0.00667 0.00769 0.01538 0.01551 0.01784 0.01836 0.01925 0.02208 0.02347 0.02539 0.02802 0.02877 0.02952 0.03619 0.03831 0.03905 0.03970 0.04342 0.04364 0.04754 0.05512 0.05673 0.05971 0.06230 0.06633 0.06952 0.07536 0.07766 0.08306 0.08672 0.08808 0.08871 0.09229 0.10295 0.11057 0.11514 0.11658 0.12297 0.12594 0.13610 0.14916 0.17140 0.18375 0.19101 0.19498 0.19937 0.20327 0.22758 0.24557 0.25228 0.26035 0.26563 0.26894 0.29327 0.29841 0.30524 0.31062 0.32654 0.32996 0.33032 0.33197 0.33299 0.33931 0.34023 0.34174 0.34293 0.34591 0.35071 0.35761 0.36018 0.36217 0.36392 0.37060 0.38184 0.42177 0.46634 0.48100 0.51238 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 Angle between quadratic step and forces= 64.18 degrees. 1 2 0.00002091 0.00000000 0.00000000 0.00000000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000091 0.000021 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.018771e-10 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 1 2 2 3 3 4 4 5 5 7 7 10 10 10 11 13 14 14 15 15 15 16 16 16 17 17 17 20 20 20 23 23 2 3 4 5 6 7 8 10 13 9 13 11 30 31 12 14 15 16 17 18 19 20 21 22 23 24 25 23 26 27 28 29 1.0843 1.3891 1.391 1.3974 1.0854 1.3886 1.0843 1.5978 1.402 1.0844 1.3918 1.4361 1.3758 1.3817 0.8522 1.4472 1.4685 1.4737 1.5244 1.0921 1.1003 1.5232 1.0915 1.1012 1.5283 1.0931 1.0959 1.5282 1.093 1.0959 1.0929 1.0972 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0017|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0058|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = -0.0009|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 30 10 5 5 7 13 13 15 14 14 14 17 17 18 14 14 14 20 20 21 15 15 15 23 23 24 16 16 16 23 23 26 17 17 17 20 20 28 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 3 4 4 5 6 6 7 8 8 10 13 13 9 13 13 11 30 31 30 31 31 12 7 14 14 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 23 26 27 26 27 27 20 28 29 28 29 29 120.0631 120.0137 119.9223 121.3408 119.4073 119.2502 119.944 120.2303 119.8256 120.7388 117.7104 121.5422 119.9937 119.6943 120.311 108.6896 116.7746 116.9961 96.6931 100.8752 113.1569 92.4926 121.3855 116.9839 121.6303 115.2137 113.0147 112.7681 110.1259 107.8472 110.4356 111.1186 109.5467 107.728 110.4151 107.7241 109.4811 110.9647 110.4038 107.7706 110.9075 109.0005 109.0542 110.8735 109.7382 107.175 111.0431 108.9977 108.8914 110.9063 109.7962 107.1025 110.3689 110.419 109.2603 110.4556 109.3282 106.9335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0012|-DE/DX = 0.0003|-DE/DX = -0.0015|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0012|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0022|-DE/DX = 0.0005|-DE/DX = -0.0019|-DE/DX = 0.0014|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 13 13 13 3 3 10 10 4 4 9 9 5 30 31 5 5 7 7 13 13 13 16 16 16 13 13 13 15 15 15 14 14 14 18 18 18 19 19 19 14 14 14 21 21 21 22 22 22 15 15 15 24 24 24 25 25 25 16 16 16 26 26 26 27 27 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 11 11 11 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 5 6 5 6 7 8 7 8 10 13 10 13 9 13 9 13 11 30 31 11 30 31 7 14 7 14 5 14 5 14 12 12 12 15 16 15 16 17 18 19 17 18 19 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 23 26 27 23 26 27 23 26 27 20 28 29 20 28 29 20 28 29 17 28 29 17 28 29 17 28 -179.8415 0.6502 0.5176 -178.9907 -179.7849 0.2714 -0.1438 179.9125 -179.3659 -0.4176 0.1432 179.0914 -179.9553 -0.311 -0.0114 179.6329 152.1028 44.1337 -94.5774 -26.8046 -134.7737 86.5152 -0.0467 -179.8587 178.8926 -0.9194 0.4088 -179.788 -179.9481 -0.1449 31.6356 152.8686 -91.9343 129.3008 -99.0356 -50.5107 81.153 -169.2229 -47.8154 69.6585 58.9966 -179.5959 -62.1219 168.5551 47.2396 -69.6923 -58.5834 -179.8989 63.1692 -56.2834 -178.6232 64.6755 -175.7197 61.9405 -54.7607 65.3652 -56.9746 -173.6758 55.2839 177.7512 -65.7265 174.6556 -62.8771 53.6453 -65.9219 56.5454 173.0677 54.2463 176.6583 -66.0001 175.4899 -62.0981 55.2435 -66.308 56.104 173.4456 -53.7603 -176.1508 66.4453 -175.1149 62.4946 -54.9093 66.7159 -55.6746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.084269 0.000000 2.148104 1.389121 0.000000 2.149285 1.391016 2.406727 0.000000 3.408245 2.429366 1.397432 2.809885 0.000000 2.465247 2.142019 1.085355 3.386730 2.147793 0.000000 3.389298 2.406566 2.777087 1.388630 2.436231 3.862330 0.000000 2.479285 2.151580 3.391021 1.084271 3.894153 4.282903 2.145144 0.000000 4.285314 3.389700 3.861519 2.147062 3.416859 4.946754 1.084433 2.470019 0.000000 4.753375 3.895641 2.605446 4.407588 1.597814 2.777368 3.908847 5.491856 4.772412 0.000000 5.808097 4.852939 3.723780 5.053718 2.466942 4.068808 4.224564 6.104922 4.855876 1.436055 0.000000 5.548069 4.525337 3.556482 4.523355 2.182239 4.111628 3.552456 5.544270 4.097334 1.701448 0.852189 0.000000 3.856705 2.772439 2.395928 2.404221 1.401996 3.382691 1.391817 3.387003 2.153289 2.619608 2.858083 2.191728 0.000000 5.303374 4.219186 3.704164 3.742275 2.429286 4.574170 2.478796 4.620400 2.714311 2.895505 2.454220 1.606257 1.447248 0.000000 6.093974 5.039097 4.728479 4.325204 3.573137 5.637633 3.003730 5.021902 2.827545 4.056446 3.286309 2.560083 2.462064 1.468505 0.000000 6.037723 4.986505 4.522332 4.449448 3.317558 5.357007 3.214118 5.234302 3.249647 3.628589 3.305851 2.520452 2.435974 1.473684 2.450160 0.000000 7.535688 6.467075 5.992418 5.821173 4.706261 6.807065 4.480628 6.529388 4.250887 4.749640 3.628099 3.055708 3.775581 2.453745 1.524409 2.908998 0.000000 5.837575 4.838304 4.536216 4.229599 3.516533 5.390209 3.094054 4.924154 3.075121 4.029775 3.275623 2.719763 2.611907 2.081374 1.092065 3.374267 2.171646 0.000000 6.167953 5.154312 5.126373 4.180520 4.134998 6.129873 2.853022 4.673390 2.288721 4.895490 4.298560 3.521651 2.817076 2.120269 1.100314 2.733179 2.157984 1.770614 0.000000 7.491614 6.427772 5.832356 5.916435 4.516858 6.577331 4.627432 6.696584 4.546419 4.390897 3.657683 3.032021 3.761494 2.461275 2.911729 1.523199 2.509354 3.895380 3.323630 0.000000 5.739342 4.746370 4.162835 4.446272 3.058713 4.877915 3.437088 5.290907 3.720558 3.257010 3.299676 2.647719 2.569085 2.083858 3.371544 1.091491 3.886372 4.156684 3.710199 2.168223 0.000000 6.084286 5.075292 4.905778 4.288523 3.886924 5.839909 3.058114 4.885044 2.791018 4.519044 4.307357 3.484342 2.772125 2.113466 2.728868 1.101182 3.332851 3.701680 2.549697 2.168474 1.771335 0.000000 8.136827 7.056628 6.587760 6.364206 5.270169 7.412034 4.985079 7.044395 4.667448 5.262395 4.270635 3.644031 4.305070 2.895722 2.514445 2.515351 1.528329 3.470531 2.796949 1.528154 3.468622 2.815909 0.000000 8.199102 7.157892 6.795903 6.411245 5.580873 7.635451 5.096567 7.011901 4.717967 5.705257 4.554486 4.033815 4.587860 3.392620 2.145641 3.894821 1.093116 2.507094 2.455750 3.466120 4.918259 4.136828 2.172834 0.000000 7.717235 6.659090 5.980991 6.224477 4.650706 6.661573 4.960751 7.040523 4.942146 4.354192 3.044138 2.698408 4.015372 2.729899 2.148403 3.325217 1.095913 2.464073 3.057326 2.799167 4.117360 4.014312 2.160585 1.761653 0.000000 8.125108 7.092610 6.549087 6.554488 5.302507 7.278636 5.312418 7.272446 5.164522 5.187306 4.595394 4.002552 4.564336 3.399254 3.893636 2.144483 3.466107 4.922964 4.120691 1.093031 2.509443 2.465380 2.173027 4.311526 3.809666 0.000000 7.677990 6.625051 5.818218 6.324329 4.454975 6.419974 5.106627 7.209727 5.217136 3.943754 3.087943 2.677323 4.007855 2.743554 3.337533 2.145210 2.803390 4.140550 4.014769 1.095854 2.450967 3.062850 2.161126 3.811650 2.648577 1.760716 0.000000 9.167441 8.084167 7.534713 7.438033 6.180340 8.300923 6.062638 8.132697 5.754433 5.968776 4.853575 4.357890 5.316635 3.879605 3.465460 3.465766 2.166968 4.308546 3.799135 2.167276 4.305074 3.819638 1.092915 2.529643 2.476270 2.532995 2.474884 0.000000 8.280900 7.224696 6.955475 6.353553 5.732730 7.867337 4.976571 6.889784 4.441184 5.981217 5.126265 4.411589 4.586872 3.323404 2.797599 2.803869 2.155469 3.804860 2.631798 2.156185 3.812602 2.658640 1.097242 2.471261 3.060931 2.470566 3.061624 1.759818 0.000000 5.090226 4.414786 3.070711 5.165974 2.535003 2.833522 4.879261 6.223727 5.796718 1.375763 2.101311 2.707524 3.702965 4.058156 4.991717 4.949435 5.622552 4.711788 5.895662 5.594779 4.627851 5.845482 6.331283 6.476560 5.054291 6.434986 5.027902 6.951713 7.118097 0.000000 5.501365 4.690308 3.440037 5.192329 2.542934 3.501027 4.662235 6.251715 5.457494 1.381729 2.172594 2.377004 3.393675 3.443160 4.771988 3.621434 5.248178 5.006073 5.562378 4.212475 2.935734 4.559572 5.386702 6.297585 4.857411 4.777274 3.647358 5.994418 6.127389 2.301517 0.000000 0.8070022 0.4544498 0.3434471 1 -708.154668273 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.24D-14 1.04D-09 XBig12= 7.62D+01 3.23D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.24D-14 1.04D-09 XBig12= 7.24D+00 3.02D-01. 93 vectors produced by pass 2 Test12= 2.24D-14 1.04D-09 XBig12= 1.58D-01 5.19D-02. 93 vectors produced by pass 3 Test12= 2.24D-14 1.04D-09 XBig12= 1.38D-03 4.65D-03. 93 vectors produced by pass 4 Test12= 2.24D-14 1.04D-09 XBig12= 1.09D-05 3.43D-04. 93 vectors produced by pass 5 Test12= 2.24D-14 1.04D-09 XBig12= 7.56D-08 2.06D-05. 91 vectors produced by pass 6 Test12= 2.24D-14 1.04D-09 XBig12= 4.84D-10 1.78D-06. 30 vectors produced by pass 7 Test12= 2.24D-14 1.04D-09 XBig12= 2.93D-12 1.60D-07. 3 vectors produced by pass 8 Test12= 2.24D-14 1.04D-09 XBig12= 1.67D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 682 with 96 vectors. Isotropic polarizability for W= 0.000000 167.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 52 53 54 55 56 57 58 59 60 61 O O O O O V V V V V -0.408648 -0.408321 -0.342534 -0.336783 -0.326305 0.037321 0.041670 0.045715 0.046641 0.052130 1.727802 1.574748 1.404746 1.210016 1.553147 0.150596 1.096111 0.246290 1.136728 0.161119 7.053116889140D+02 PT36869.800S Wed Mar 1 22:22:12 2023 -10.32225 -10.29719 -10.29660 -10.29347 -10.29228 -10.29071 -10.28853 -10.28774 -10.27851 -6.93416 -1.29336 -1.26377 -1.06934 -0.96402 -0.91297 -0.87337 -0.85727 -0.84442 -0.75918 -0.74023 -0.72863 -0.69571 -0.67032 -0.65714 -0.62942 -0.61174 -0.58794 -0.58150 -0.56597 -0.56043 -0.55249 -0.54507 -0.53243 -0.52258 -0.51512 -0.50925 -0.49617 -0.48967 -0.48871 -0.47385 -0.47171 -0.45747 -0.44820 -0.44140 -0.42432 -0.41183 -0.40865 -0.40832 -0.34253 -0.33678 -0.32630 0.03732 0.04167 0.04572 0.04664 0.05213 0.05429 0.06235 0.06383 0.07367 0.07815 0.07919 0.08261 0.08853 0.09435 0.10494 0.10769 0.11164 0.12233 0.12262 0.12576 0.13220 0.13598 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0 6D+1 6D-1 6D+2 6D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 H 1S 2S 3S 4S 5PX 5PY 5PZ 7 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 16 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 17 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 H 1S 2S 3S 4S 5PX 5PY 5PZ 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 H 1S 2S 3S 4S 5PX 5PY 5PZ 28 H 1S 2S 3S 4S 5PX 5PY 5PZ 29 H 1S 2S 3S 4S 5PX 5PY 5PZ 30 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 31 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 1 H 1S|2S|3S|4S|5PX|5PY|5PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|31 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2 0.27229 0.49423 0.02602 -0.02982 0.01430 0.00449 0.00567 1.10441 0.88470 0.23246 0.23552 0.17082 0.75547 0.52332 0.52916 0.43561 0.45236 0.24539 0.16227 0.35652 0.23612 0.11046 -0.08179 -0.00004 0.00478 0.00452 0.01032 0.02208 0.01668 1.10444 0.88469 0.23672 0.23097 0.16783 0.75707 0.53151 0.52278 0.42841 0.45874 0.17975 0.25383 0.35242 -0.07865 -0.03794 0.03472 0.00399 0.00418 0.01055 0.00503 0.01951 0.02090 1.10442 0.88470 0.23555 0.23238 0.16996 0.75615 0.52863 0.52441 0.43347 0.44751 0.19478 0.22610 0.35617 0.04858 -0.03057 0.11115 0.02132 0.00396 0.00938 0.00687 0.01688 0.02187 1.10441 0.88472 0.23703 0.23324 0.16680 0.75277 0.53678 0.53360 0.42969 0.47251 0.22629 0.20438 0.35926 -0.12978 0.14907 0.26941 0.06250 0.00416 0.00870 0.00715 0.01619 0.01721 0.27246 0.49150 0.02415 -0.05757 0.00566 0.01298 0.00578 1.10437 0.88466 0.23845 0.22822 0.17548 0.75252 0.53147 0.51532 0.44391 0.46038 0.16353 0.23678 0.36440 -0.05038 -0.03253 0.04619 0.02706 0.00433 0.01066 0.00512 0.01646 0.02001 0.27234 0.49330 0.02136 -0.05046 0.00815 0.01022 0.00614 0.27216 0.49027 0.05028 -0.02748 0.00585 0.01300 0.00625 1.13263 0.85465 0.12715 0.17405 0.14570 0.63947 0.32580 0.36068 0.30819 0.09266 0.09474 0.07436 0.09813 -0.06869 0.01996 0.01475 0.00991 0.07468 0.05514 0.07703 0.04388 0.05698 0.26721 0.56870 0.08798 -0.01515 0.00446 0.01241 0.00194 0.21026 0.40230 0.20197 -0.00307 0.00356 0.03665 0.00113 1.10450 0.88469 0.20025 0.24150 0.18458 0.75374 0.47950 0.53683 0.46070 0.40040 0.02754 0.20655 0.37103 0.19896 0.03339 -0.20373 -0.06694 0.00685 0.01053 0.01197 0.03180 0.03280 1.09540 0.89595 0.24552 0.30503 0.23532 0.84037 0.57332 0.67086 0.55774 0.76027 0.37013 0.59465 0.36092 -0.38159 -0.14746 -0.01580 -0.07412 0.00823 0.00727 0.00735 0.00711 0.00371 1.10443 0.88488 0.21532 0.21532 0.19793 0.74093 0.51854 0.51524 0.48043 0.47188 0.23695 0.30622 0.23171 -0.03696 -0.00851 -0.00581 0.00575 0.01586 0.01704 0.01430 0.01849 0.01145 1.10445 0.88484 0.21836 0.21690 0.19208 0.74297 0.52429 0.51827 0.47050 0.46311 0.24080 0.32013 0.21269 0.06374 0.06212 0.04101 0.00538 0.01678 0.01674 0.01510 0.01710 0.01141 1.10430 0.88499 0.20675 0.21792 0.21476 0.73249 0.50403 0.51840 0.51492 0.48536 0.21688 0.34055 0.29505 0.20442 -0.01653 0.01014 -0.01463 0.01358 0.01077 0.00932 0.01557 0.00819 0.27423 0.47524 0.01706 -0.01364 0.00517 0.00590 0.00967 0.27412 0.47267 0.05813 0.00739 0.00453 0.01236 0.00339 1.10430 0.88500 0.20680 0.21775 0.21524 0.73251 0.50539 0.51873 0.51442 0.48417 0.20637 0.33611 0.30664 0.15764 -0.02197 -0.00895 -0.00209 0.01414 0.00980 0.00869 0.01625 0.00845 0.27398 0.47130 0.00897 0.00384 0.00584 0.00662 0.00855 0.27356 0.47238 0.04035 -0.01153 0.00454 0.01212 0.00319 1.10431 0.88505 0.21727 0.21392 0.20678 0.73108 0.51393 0.51152 0.50973 0.49077 0.34881 0.30487 0.19685 0.20619 0.04695 -0.04712 -0.06187 0.01683 0.00985 0.01015 0.01774 0.00398 0.27273 0.48207 0.03044 -0.01757 0.00592 0.00653 0.00969 0.27277 0.48156 0.04076 0.00789 0.00491 0.01218 0.00431 0.27258 0.48223 0.02987 -0.01955 0.00536 0.00625 0.01057 0.27258 0.48058 0.03601 0.01031 0.00490 0.01221 0.00431 0.27335 0.48276 0.03085 -0.02317 0.01267 0.00487 0.00449 0.27278 0.48382 0.05079 0.02615 0.00462 0.01220 0.00435 1.07784 0.91684 0.40836 0.37029 0.40190 1.07417 0.80908 0.75840 0.80280 0.88549 0.62427 0.49334 0.59056 -0.20639 0.02159 -0.00177 0.03087 0.00044 0.00021 0.00122 0.00098 0.00074 1.07783 0.91682 0.40667 0.41326 0.36099 1.07283 0.80663 0.81651 0.74462 0.89051 0.62250 0.63312 0.46981 -0.17389 0.01471 0.02636 0.02064 0.00170 0.00094 0.00070 0.00007 0.00008 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 H C C C C H C H H B H H C N C C C H H C H H C H H H H H H F F 0.212820 -0.411147 -0.091451 -0.303671 -0.546090 0.245037 -0.146418 0.238947 0.189669 0.288155 0.072452 0.147209 0.092560 0.079821 -0.151419 -0.358783 -0.477231 0.226371 0.167413 -0.415385 0.220899 0.205376 -0.437570 0.210186 0.175619 0.212681 0.179106 0.214186 0.145303 -0.061232 -0.123413 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 10 13 14 15 16 17 20 23 30 31 C C C C C B C N C C C C C F F -0.198327 0.153586 -0.064723 -0.546090 0.043251 0.360607 0.092560 0.227030 0.242365 0.067492 -0.091426 -0.023598 -0.078082 -0.061232 -0.123413 0.00000 198.679 -9.015 176.561 -4.543 -10.641 127.681 173.534 -2.966 178.934 -2.762 -9.615 129.571 -566.8181 -36.3688 -0.0008 -0.0005 0.0007 7.2668 10.7834 20.6491 78.9533 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -566.7814 -31.2194 78.7269 82.2565 89.0864 115.5814 202.9318 226.4144 238.5249 269.1114 304.9402 333.1388 358.9385 388.2124 465.1133 489.3880 506.5754 511.6308 542.8802 570.2656 639.9445 668.5513 715.1691 747.9437 782.2984 792.6922 803.8347 828.0410 857.7476 884.6596 903.4534 935.1507 938.7471 982.0193 986.2978 990.5551 1025.1341 1045.2236 1064.5365 1075.4324 1088.7493 1113.3433 1127.4946 1146.2851 1152.7298 1167.0052 1176.7042 1189.0449 1208.8585 1237.4220 1256.5707 1273.9472 1297.7327 1308.4210 1314.5773 1325.3665 1358.8064 1361.6163 1394.6555 1397.1194 1398.7469 1427.8680 1484.9500 1488.4159 1489.8472 1498.3837 1499.9360 1514.9084 1525.0579 1606.2182 1641.9920 1675.7322 2829.4364 2991.4811 3001.3674 3034.0216 3046.8632 3048.6172 3098.3459 3102.9920 3106.6318 3109.6888 3117.6001 3182.3787 3190.8830 3201.7691 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