Gaussian 16 GINC-IRENE3548 ZOUBRITL MeQHBC2F6_ESP ES64L-G16RevC.01 9-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=(ReadFC,maxstep=1) wb97xd/genECP scrf=(solvent=toluene,pcm)nosymm pop=(regular,orbitals=20,CHelpG) optcyc=300 scfcyc=300 geom=check guess=tcheck 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.87501919999994 AuxInfo=1/0/N:8,1,3,12,13,7,14,15,16,17,18,19,6,5,4/E:(4,5)(7,8,9,10,11,12)/CRV:2.3,3.3,13.2,14.2/rA:19nC3HC3NN2N2BCHHHCCFFFFFF/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;s12;s12;s12;s13;s13;s13;/rC:2.5973,1.677,1.1661;2.6355,2.2234,2.0932;3.1513,.4569,.7823;1.9403,2.1153,.0997;2.0556,1.2308,-.9301;2.7681,.253,-.5317;3.9976,-.5163,1.5493;1.1744,3.3364,-.0809;1.6297,3.9349,-.8687;.1517,3.0816,-.3545;1.1802,3.8902,.8556;4.4329,-.2644,3.0817;4.506,-1.8854,.8543;3.9516,.8818,3.6168;4.0041,-1.261,3.8813;5.7745,-.1991,3.1985;3.4574,-2.662,.512;5.2099,-1.6368,-.2667;5.2991,-2.6421,1.6407; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBC2F6_ESP.log nprocshared=64 mem=30GB oldchk=/ccc/work/cont003/gen7343/zoubritl/TriazoleFLP/QHBC2F6/Reactant/MeQHBC2F chk=MeQHBC2F6_ESP.chk # opt=(ReadFC,maxstep=1) wb97xd/genECP scrf=(solvent=toluene,pcm) nosy 1/6=300,8=1,10=3,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/6=300,8=1,18=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=2,14=-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=300,8=1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 MeQHBC2F6_ESP Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MeQHBC2F6_ESP.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. 0.00013 0.00082 0.00304 0.00739 0.01030 0.01087 0.01478 0.01834 0.05378 0.05937 0.05973 0.06118 0.06955 0.08178 0.09135 0.10166 0.11988 0.12734 0.13444 0.15316 0.16504 0.17853 0.18705 0.18953 0.20475 0.20556 0.20724 0.20860 0.21076 0.23465 0.25460 0.27088 0.30166 0.32481 0.33342 0.33746 0.33931 0.34621 0.34861 0.35128 0.35452 0.35648 0.36891 0.38011 0.40369 0.42097 0.45671 0.51924 0.52183 0.54171 0.61829 Linear search 1 2 0.00028787 0.00000010 0.00000009 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.03475 2.63411 2.50772 2.61507 2.83566 2.57446 2.74509 2.40699 3.04780 3.05642 2.05809 2.05780 2.05600 2.55751 2.54695 2.54772 2.54919 2.54512 2.54943 2.30122 2.14344 1.83853 1.85499 2.27980 2.14839 1.92957 2.26341 2.09020 1.88529 1.91640 2.13718 2.10207 2.04392 1.90869 1.90685 1.89458 1.91713 1.91833 1.91805 1.99539 1.94153 1.93740 1.85300 1.85319 1.87658 1.93051 1.94515 1.99228 1.87684 1.85667 1.85614 3.14040 0.00190 -0.00034 -3.13884 -3.14045 0.00320 0.00039 -3.13915 0.00018 3.13897 -0.00143 3.13347 -3.13947 -0.00457 -0.00028 3.13948 2.06467 -2.11967 -0.02821 -1.07470 1.02414 3.11560 0.00005 0.01913 2.11770 -2.07660 -3.11599 -1.01741 1.07147 -1.09023 0.99678 3.09996 2.04502 -2.15116 -0.04798 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00005 0.00003 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00005 0.00001 -0.00000 -0.00000 -0.00005 0.00003 0.00000 0.00002 -0.00001 -0.00000 -0.00003 -0.00006 -0.00002 -0.00004 0.00002 0.00013 0.00000 0.00012 0.00002 0.00005 -0.00009 -0.00006 -0.00012 -0.00009 0.00001 -0.00009 -0.00076 -0.00075 -0.00076 -0.00064 -0.00063 -0.00064 -0.00002 0.00002 0.00006 0.00005 -0.00001 0.00004 0.00002 -0.00007 -0.00005 -0.00003 -0.00005 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00005 0.00003 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00005 0.00001 -0.00000 -0.00000 -0.00005 0.00003 0.00000 0.00002 -0.00001 -0.00000 -0.00003 -0.00006 -0.00002 -0.00004 0.00002 0.00013 0.00000 0.00012 0.00002 0.00005 -0.00009 -0.00006 -0.00012 -0.00009 0.00001 -0.00009 -0.00076 -0.00075 -0.00076 -0.00064 -0.00063 -0.00064 -0.00002 0.00002 0.00006 0.00005 -0.00001 0.00004 0.00002 -0.00007 -0.00005 -0.00003 -0.00005 -0.00002 -0.00000 2.03474 2.63410 2.50771 2.61507 2.83566 2.57447 2.74509 2.40699 3.04780 3.05642 2.05810 2.05779 2.05600 2.55750 2.54692 2.54776 2.54921 2.54511 2.54943 2.30122 2.14343 1.83853 1.85499 2.27980 2.14839 1.92957 2.26341 2.09021 1.88529 1.91640 2.13721 2.10201 2.04395 1.90871 1.90684 1.89455 1.91713 1.91832 1.91805 1.99540 1.94156 1.93735 1.85301 1.85319 1.87657 1.93046 1.94518 1.99228 1.87686 1.85666 1.85614 3.14037 0.00185 -0.00036 -3.13888 -3.14043 0.00333 0.00039 -3.13903 0.00021 3.13902 -0.00152 3.13341 -3.13959 -0.00466 -0.00027 3.13940 2.06391 -2.12042 -0.02897 -1.07534 1.02351 3.11496 0.00003 0.01915 2.11777 -2.07655 -3.11599 -1.01738 1.07149 -1.09031 0.99672 3.09993 2.04497 -2.15118 -0.04798 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001448 0.000288 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.457382e-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 1 1 1 3 3 4 4 5 7 7 8 8 8 12 12 12 13 13 13 2 3 4 6 7 5 8 6 12 13 9 10 11 14 15 16 17 18 19 1.0767 1.3939 1.327 1.3838 1.5006 1.3623 1.4526 1.2737 1.6128 1.6174 1.0891 1.0889 1.088 1.3534 1.3478 1.3482 1.349 1.3468 1.3491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 7 7 7 14 14 15 7 7 7 17 17 18 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 3 4 4 6 7 7 5 8 8 6 5 12 13 13 9 10 11 10 11 11 14 15 16 15 16 16 17 18 19 18 19 19 131.8503 122.8098 105.3398 106.283 130.6228 123.0939 110.5565 129.6836 119.7598 108.0191 109.8015 122.4514 120.4395 117.108 109.3601 109.2542 108.5512 109.8432 109.912 109.8961 114.3274 111.2413 111.0048 106.169 106.1797 107.5199 110.61 111.449 114.1492 107.5349 106.3793 106.3489 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 4 3 3 3 13 13 13 3 3 3 12 12 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 12 12 13 13 13 13 13 6 7 6 7 5 8 5 8 5 5 12 13 12 13 6 6 9 10 11 9 10 11 3 14 15 16 14 15 16 17 18 19 17 18 179.9315 0.109 -0.0197 -179.8421 -179.9346 0.1834 0.0221 -179.8599 0.0106 179.8497 -0.082 179.5347 -179.8785 -0.2618 -0.0162 179.8792 118.2971 -121.4483 -1.6164 -61.5757 58.6789 178.5108 0.0028 1.096 121.3354 -118.9807 -178.5328 -58.2934 61.3906 -62.4659 57.1111 177.6144 117.1708 -123.2522 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 9 No pseudopotential on this center. 15 9 No pseudopotential on this center. 16 9 No pseudopotential on this center. 17 9 No pseudopotential on this center. 18 9 No pseudopotential on this center. 19 9 No pseudopotential on this center. 19 19 19 1.00e+00 60 F 0.000000 1.076743 0.000000 1.393908 2.259445 0.000000 1.327028 2.113966 2.163947 0.000000 2.210564 3.234409 2.175223 1.362348 0.000000 2.222534 3.284818 1.383834 2.133521 1.273724 0.000000 2.630270 3.107595 1.500564 3.641302 3.601542 2.536595 0.000000 2.516548 2.846023 3.597818 1.452640 2.435317 3.499970 5.046855 0.000000 3.189799 3.565580 4.139739 2.084518 2.738109 3.868547 5.591693 1.089096 0.000000 3.204080 3.591211 4.144742 2.083076 2.716876 3.857143 5.600012 1.088940 1.782432 0.000000 2.646333 2.535354 3.959618 2.073530 3.320723 4.204189 5.276064 1.087987 1.782403 1.782102 0.000000 3.287516 3.224418 2.729494 4.557200 4.897083 4.012013 1.612828 5.795232 6.410721 6.428959 5.726847 0.000000 4.053555 4.681451 2.706809 4.812261 4.347347 3.084551 1.617390 6.264245 6.717000 6.715069 6.664782 2.755803 0.000000 2.910684 2.419385 2.975810 4.235154 4.938655 4.359600 2.496240 5.235470 5.901868 5.920236 4.935175 1.353374 3.949177 0.000000 4.240637 4.148661 3.644525 5.473477 5.758046 4.826493 2.448027 6.696366 7.429491 7.186144 6.607927 1.347790 3.131249 2.159644 0.000000 4.212398 4.116197 3.626176 5.446019 5.737524 4.812172 2.444926 6.664342 7.128142 7.416303 6.581727 1.348196 3.154024 2.160120 2.174440 0.000000 4.471546 5.200272 3.145518 5.029321 4.381624 3.172055 2.443708 6.445433 6.983261 6.683346 6.945183 3.647422 1.348976 4.737324 3.689749 4.318779 0.000000 4.456433 5.205517 3.117919 4.990218 4.314238 3.099025 2.454178 6.407129 6.650104 6.917785 6.931512 3.701212 1.346820 4.796651 4.336049 3.793830 2.174495 0.000000 5.116642 5.565340 3.867035 6.024059 5.668249 4.416742 2.494276 7.464521 7.938462 7.952202 7.762344 2.912140 1.349099 4.258947 2.933445 2.936182 2.160141 2.157987 0.000000 0.8419266 0.4326281 0.3187377 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.87501919999994 AuxInfo=1/0/N:8,1,3,12,13,7,14,15,16,17,18,19,6,5,4/E:(4,5)(7,8,9,10,11,12)/CRV:2.3,3.3,13.2,14.2/rA:19nC3HC3NN2N2BCHHHCCFFFFFF/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;s12;s12;s12;s13;s13;s13;/rC:2.5973,1.677,1.1661;2.6355,2.2234,2.0932;3.1513,.4569,.7823;1.9403,2.1153,.0997;2.0556,1.2308,-.9301;2.7681,.253,-.5317;3.9976,-.5163,1.5493;1.1744,3.3364,-.0809;1.6297,3.9349,-.8687;.1517,3.0816,-.3545;1.1802,3.8902,.8556;4.4329,-.2644,3.0817;4.506,-1.8854,.8543;3.9516,.8818,3.6168;4.0041,-1.261,3.8813;5.7745,-.1991,3.1985;3.4574,-2.662,.512;5.2099,-1.6368,-.2667;5.2991,-2.6421,1.6407; 0.000000 1.076743 0.000000 1.393908 2.259445 0.000000 1.327028 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0.24779 0.07761 0.02130 0.01539 0.01781 0.00742 0.00995 1.09540 0.89593 0.27612 0.25926 0.25291 0.87174 0.62783 0.60065 0.58616 0.61632 0.46049 0.35823 0.29301 -0.23524 -0.05752 -0.06629 -0.05444 0.01145 0.00917 0.01510 0.00788 0.00725 1.09598 0.89536 0.23983 0.21423 0.27558 0.94061 0.55170 0.51160 0.62280 0.81487 0.34471 0.18032 0.28574 -0.21284 0.02929 0.01228 0.07908 0.01027 0.00966 0.01997 0.01041 0.00930 1.09584 0.89543 0.21351 0.27073 0.26095 0.92167 0.50315 0.60629 0.59644 0.79177 0.32125 0.33368 0.29509 -0.04804 0.00458 0.00440 -0.01039 0.01247 0.00599 0.00986 0.01030 0.01099 1.13264 0.85381 0.10009 0.17627 0.19226 0.68980 0.22517 0.37199 0.40240 0.19898 0.05943 0.05140 0.03498 -0.04509 -0.04361 -0.05918 -0.08808 0.02574 0.01356 0.01999 0.01710 0.01344 1.10433 0.88494 0.21684 0.18897 0.23381 0.74079 0.52373 0.46954 0.55105 0.48201 0.28478 0.17495 0.33351 0.11405 0.00258 -0.00267 0.00925 0.01063 0.00538 0.01186 0.01374 0.01608 0.26997 0.47184 0.01458 -0.00560 0.00567 0.00659 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2.651535 1.645250 2.201365 1.376880 1.396833 1.680086 0.153759 0.177393 0.169869 9.783495201502D+02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8960 7.5899 1.0620 8.5973 -106.1823 -69.3760 -92.4798 17.9803 -3.4169 5.3001 -16.8363 19.9701 -3.1338 17.9803 -3.4169 5.3001 -1010.1674 72.5774 -327.5164 -291.7487 61.8781 -138.0067 -340.1991 8.3934 -98.3793 17.2721 -7901.3532 -1397.0408 -2042.0231 705.8180 -1585.6474 579.2174 184.2874 -1487.4113 184.4299 -1535.7544 -1745.7706 -575.2777 117.5658 -461.2833 181.4760 0 -981.0858683 1.675E-9 4.659E-6 -12.5173691,14.847254,-2.3298849,13.3679014,-2.5403542,3.9405155 C01 [X(C5H4B1F6N3)] -1.5327865 2.9861027 0.4178153 -0.000000386 0.000001251 -0.000000116 0.000005179 0.000000371 -0.000001970 0.000000409 -0.000001682 -0.000002967 0.000001287 0.000004907 0.000007574 -0.000002744 0.000000015 0.000003246 -0.000005917 -0.000002910 0.000001443 0.000000963 -0.000002167 0.000004355 -0.000000097 0.000001345 -0.000000093 0.000001070 0.000002149 0.000002190 0.000000125 0.000005632 0.000007028 0.000006463 0.000003299 0.000004929 -0.000006800 -0.000004891 0.000000748 -0.000004431 -0.000000077 -0.000010504 0.000008013 0.000000927 -0.000001567 0.000007100 0.000004925 -0.000004570 0.000012147 -0.000004284 -0.000007231 -0.000011357 -0.000001636 0.000004826 -0.000005887 -0.000003707 -0.000003124 -0.000005138 -0.000003466 -0.000004197 226.87501919999994 AuxInfo=1/0/N:8,1,3,12,13,7,14,15,16,17,18,19,6,5,4/E:(4,5)(7,8,9,10,11,12)/CRV:2.3,3.3,13.2,14.2/rA:19nC3HC3NN2N2BCHHHCCFFFFFF/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;s12;s12;s12;s13;s13;s13;/rC:2.5973,1.677,1.1661;2.6355,2.2234,2.0932;3.1513,.4569,.7823;1.9403,2.1153,.0997;2.0556,1.2308,-.9301;2.7681,.253,-.5317;3.9976,-.5163,1.5493;1.1744,3.3364,-.0809;1.6297,3.9349,-.8687;.1517,3.0816,-.3545;1.1802,3.8902,.8556;4.4329,-.2644,3.0817;4.506,-1.8854,.8543;3.9516,.8818,3.6168;4.0041,-1.261,3.8813;5.7745,-.1991,3.1985;3.4574,-2.662,.512;5.2099,-1.6368,-.2667;5.2991,-2.6421,1.6407; Gaussian 16 9-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP SP # wb97xd/genECP scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo,savenbos) optcyc=300 scfcyc=300 geom=check guess=tcheck 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.87501919999994 AuxInfo=1/0/N:8,1,3,12,13,7,14,15,16,17,18,19,6,5,4/E:(4,5)(7,8,9,10,11,12)/CRV:2.3,3.3,13.2,14.2/rA:19nC3HC3NN2N2BCHHHCCFFFFFF/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;s12;s12;s12;s13;s13;s13;/rC:2.5973,1.677,1.1661;2.6355,2.2234,2.0932;3.1513,.4569,.7823;1.9403,2.1153,.0997;2.0556,1.2308,-.9301;2.7681,.253,-.5317;3.9976,-.5163,1.5493;1.1744,3.3364,-.0809;1.6297,3.9349,-.8687;.1517,3.0816,-.3545;1.1802,3.8902,.8556;4.4329,-.2644,3.0817;4.506,-1.8854,.8543;3.9516,.8818,3.6168;4.0041,-1.261,3.8813;5.7745,-.1991,3.1985;3.4574,-2.662,.512;5.2099,-1.6368,-.2667;5.2991,-2.6421,1.6407; nprocshared=64 mem=30GB oldchk=/ccc/work/cont003/gen7343/zoubritl/TriazoleFLP/QHBC2F6/Reactant/MeQHBC2F chk=MeQHBC2F6_NBO.chk # wb97xd/genECP scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbital 1/6=300,29=2,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/28=1,40=1,73=1,96=20/1,7 99/5=1,9=1/99 MeQCNBF2_NBO Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MeQHBC2F6_NBO.chk" Charge = 0 Multiplicity = 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 9 No pseudopotential on this center. 15 9 No pseudopotential on this center. 16 9 No pseudopotential on this center. 17 9 No pseudopotential on this center. 18 9 No pseudopotential on this center. 19 9 No pseudopotential on this center. 19 19 19 1.00e+00 60 F 0.000000 1.076743 0.000000 1.393908 2.259445 0.000000 1.327028 2.113966 2.163947 0.000000 2.210564 3.234409 2.175223 1.362348 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4.812172 2.444926 6.664342 7.128142 7.416303 6.581727 1.348196 3.154024 2.160120 2.174440 0.000000 4.471546 5.200272 3.145518 5.029321 4.381624 3.172055 2.443708 6.445433 6.983261 6.683346 6.945183 3.647422 1.348976 4.737324 3.689749 4.318779 0.000000 4.456433 5.205517 3.117919 4.990218 4.314238 3.099025 2.454178 6.407129 6.650104 6.917785 6.931512 3.701212 1.346820 4.796651 4.336049 3.793830 2.174495 0.000000 5.116642 5.565340 3.867035 6.024059 5.668249 4.416742 2.494276 7.464521 7.938462 7.952202 7.762344 2.912140 1.349099 4.258947 2.933445 2.936182 2.160141 2.157987 0.000000 0.8419266 0.4326281 0.3187377 1 -981.085868303 PT1738.200S Tue Mar 9 12:09:14 2021 -24.84342 -14.56368 -14.52598 -14.49394 -10.53954 -10.53126 -10.37737 -10.35581 -10.33166 -6.91718 -1.43685 -1.42638 -1.34721 -1.34641 -1.33712 -1.33504 -1.24665 -1.06312 -0.94530 -0.86820 -0.84034 -0.81373 -0.77088 -0.73510 -0.71982 -0.69992 -0.69933 -0.69017 -0.69010 -0.66991 -0.65431 -0.62026 -0.58304 -0.58013 -0.57752 -0.56851 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2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 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 15 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 16 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 17 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 18 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 19 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 1 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|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 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|15 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|16 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 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|18 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|19 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 1.10448 0.88451 0.18405 0.22713 0.22425 0.77051 0.45049 0.51720 0.49764 0.44543 0.24293 0.20412 0.17393 -0.09623 0.04327 0.13547 0.04134 0.01672 0.01486 0.02361 0.01511 0.00852 0.26750 0.46727 0.01057 -0.05990 0.00494 0.00703 0.01407 1.10438 0.88467 0.20693 0.22438 0.20841 0.75179 0.50991 0.52388 0.49741 0.48865 0.35199 0.25958 0.15732 0.00158 0.08266 0.24779 0.07761 0.02130 0.01539 0.01781 0.00742 0.00995 1.09540 0.89593 0.27612 0.25926 0.25291 0.87174 0.62783 0.60065 0.58616 0.61632 0.46049 0.35823 0.29301 -0.23524 -0.05752 -0.06629 -0.05444 0.01145 0.00917 0.01510 0.00788 0.00725 1.09598 0.89536 0.23983 0.21423 0.27558 0.94061 0.55170 0.51160 0.62280 0.81487 0.34471 0.18032 0.28574 -0.21284 0.02929 0.01228 0.07908 0.01027 0.00966 0.01997 0.01041 0.00930 1.09584 0.89543 0.21351 0.27073 0.26095 0.92167 0.50315 0.60629 0.59644 0.79177 0.32125 0.33368 0.29509 -0.04804 0.00458 0.00440 -0.01039 0.01247 0.00599 0.00986 0.01030 0.01099 1.13264 0.85381 0.10009 0.17627 0.19226 0.68980 0.22517 0.37199 0.40240 0.19898 0.05943 0.05140 0.03498 -0.04509 -0.04361 -0.05918 -0.08808 0.02574 0.01356 0.01999 0.01710 0.01344 1.10433 0.88494 0.21684 0.18897 0.23381 0.74079 0.52373 0.46954 0.55105 0.48201 0.28478 0.17495 0.33351 0.11405 0.00258 -0.00267 0.00925 0.01063 0.00538 0.01186 0.01374 0.01608 0.26997 0.47184 0.01458 -0.00560 0.00567 0.00659 0.00970 0.26993 0.47153 0.01617 -0.00474 0.01269 0.00363 0.00565 0.27025 0.48169 0.03446 -0.00414 0.00456 0.00666 0.01119 1.10527 0.88463 0.16200 0.15546 0.22761 0.80012 0.43153 0.41910 0.55202 0.27108 0.13071 0.12290 0.21786 0.23804 0.04514 0.05513 0.01746 0.04391 0.04000 0.05149 0.06744 0.05580 1.10526 0.88468 0.16290 0.21096 0.17150 0.79953 0.43491 0.52293 0.44766 0.27537 0.12455 0.19043 0.14127 0.21357 0.03627 -0.00001 0.05315 0.04976 0.06336 0.04857 0.04279 0.05597 1.07786 0.91682 0.41270 0.35316 0.40987 1.08685 0.81848 0.72541 0.81247 0.88994 0.60015 0.47544 0.59883 -0.07977 0.01730 0.00089 -0.00357 0.00067 0.00039 0.00149 0.00125 0.00129 1.07787 0.91681 0.41428 0.37171 0.38848 1.08845 0.82111 0.75495 0.77917 0.89060 0.60285 0.50627 0.54934 -0.11246 0.00923 0.00460 -0.00954 0.00081 0.00065 0.00197 0.00092 0.00098 1.07787 0.91681 0.32495 0.42457 0.42490 1.08852 0.68161 0.83713 0.83639 0.89050 0.40866 0.62451 0.62545 -0.11281 -0.00869 0.00945 0.00401 0.00081 0.00115 0.00004 0.00235 0.00098 1.07787 0.91681 0.36646 0.39092 0.41705 1.08891 0.74677 0.78289 0.82521 0.88759 0.49464 0.55628 0.61014 -0.10004 0.00460 -0.01326 0.00189 0.00071 0.00087 0.00057 0.00112 0.00202 1.07787 0.91681 0.39659 0.42415 0.35385 1.08884 0.79313 0.83574 0.72645 0.88721 0.56627 0.61964 0.47308 -0.10082 -0.00134 0.00412 -0.01151 0.00156 0.00202 0.00097 0.00038 0.00041 1.07787 0.91682 0.38904 0.39259 0.39364 1.08777 0.78161 0.78610 0.78905 0.88912 0.54991 0.55993 0.55330 -0.09616 0.00322 -0.00909 0.01309 0.00071 0.00135 0.00124 0.00068 0.00129 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C H C N N N B C H H H C C F F F F F F -0.129346 0.288528 -0.650805 0.168602 0.059246 -0.105963 0.656933 -0.370151 0.227247 0.225128 0.195340 -0.094697 -0.035386 -0.117933 -0.059050 -0.059150 -0.060038 -0.055417 -0.083089 0.00000 alpha 53 54 55 56 57 58 59 60 61 62 O O O O O V V V V V -0.449823 -0.446477 -0.415320 -0.386354 -0.385297 -0.045991 0.030947 0.033185 0.055362 0.062360 2.033777 2.651535 1.645250 2.201365 1.376880 1.396833 1.680086 0.153759 0.177393 0.169869 9.783495201502D+02 -3.8960 7.5899 1.0620 8.5973 -106.1823 -69.3760 -92.4798 17.9803 -3.4169 5.3001 -16.8363 19.9701 -3.1338 17.9803 -3.4169 5.3001 -1010.1674 72.5774 -327.5164 -291.7487 61.8781 -138.0067 -340.1991 8.3934 -98.3793 17.2721 -7901.3532 -1397.0408 -2042.0231 705.8180 -1585.6474 579.2174 184.2874 -1487.4113 184.4299 -1535.7544 -1745.7706 -575.2777 117.5658 -461.2833 181.4760 GINC-IRENE3548 ZOUBRITL 2021-03-09T00:00:00.000 0 MeQCNBF2_NBO 0 1 Version=ES64L-G16RevC.01 HF=-981.0858683 RMSD=1.592e-09 Dipole=-1.5327865,2.9861027,0.4178153 Quadrupole=-12.5173691,14.847254,-2.3298849,13.3679014,-2.5403542,3.9405155 PG=C01 [X(C5H4B1F6N3)] 0 2.5973028169 1.6770224459 1.1661485376 0 2.6355018614 2.2234126339 2.0931732386 0 3.1513311245 0.4569158008 0.7822565647 0 1.940327151 2.1153079612 0.0997097186 0 2.0555978004 1.2308362553 -0.9300546752 0 2.768088731 0.2530491306 -0.5317300477 0 3.9975710111 -0.5163200956 1.5493178194 0 1.1744312565 3.3363548638 -0.0808741159 0 1.6296808072 3.9349190027 -0.8686556422 0 0.1516812315 3.0815724892 -0.354477012 0 1.180162008 3.8902375866 0.855553658 0 4.4329143173 -0.2643549648 3.0817024865 0 4.5059872888 -1.8854189495 0.8543129423 0 3.9515684576 0.8817745658 3.6167867389 0 4.0040780991 -1.260961374 3.881334723 0 5.7744568992 -0.1990594015 3.1984644446 0 3.4574218483 -2.6619847671 0.5119800611 0 5.2098626742 -1.6367799142 -0.2666962705 0 5.2990998359 -2.6421331689 1.6407132003 Gaussian 16 GINC-IRENE3525 ZOUBRITL MeQHBC2F6 ES64L-G16RevC.01 5-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=maxstep=10 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 226.87501919999994 0 1 AuxInfo=1/0/N:8,1,3,12,13,7,14,15,16,17,18,19,6,5,4/E:(4,5)(7,8,9,10,11,12)/CRV:2.3,3.3,13.2,14.2/rA:19nC3HC3NN2N2BCHHHCCFFFFFF/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;s12;s12;s12;s13;s13;s13;/rC:2.5813,1.6377,1.1633;2.5006,2.1086,2.1293;3.1984,.4705,.7483;2.0337,2.1695,.0621;2.2798,1.3874,-1.0074;2.9716,.379,-.606;4.003,-.5742,1.5665;1.2254,3.3658,-.0776;1.3541,3.7466,-1.0888;.1734,3.135,.095;1.5622,4.1124,.6402;4.2882,-.3277,3.0951;4.5243,-1.8782,.8674;3.5133,.6009,3.6947;4.2272,-1.4722,3.8085;5.5662,.0951,3.1975;3.5685,-2.8164,1.0369;4.7033,-1.7514,-.4647;5.6426,-2.3739,1.4385; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBC2F6.log nprocshared=64 mem=30GB chk=MeQHBC2F6.chk # opt=maxstep=10 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm 1/6=300,8=10,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=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=300,8=10,18=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 MeQHBC2F6 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 3 3 4 4 5 7 7 8 8 8 12 12 12 13 13 13 2 3 4 6 7 5 8 6 12 13 9 10 11 14 15 16 17 18 19 1.0777 1.384 1.3399 1.3763 1.5518 1.3477 1.4505 1.2871 1.5743 1.5687 1.0882 1.0908 1.089 1.35 1.35 1.35 1.35 1.35 1.35 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 7 7 7 14 14 15 7 7 7 17 17 18 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 3 4 4 6 7 7 5 8 8 6 5 12 13 13 9 10 11 10 11 11 14 15 16 15 16 16 17 18 19 18 19 19 132.1215 122.182 105.6962 106.1205 129.8543 124.0249 110.321 129.3638 120.2615 107.7779 110.0841 120.0304 119.7954 120.1735 108.1909 110.3497 109.2431 109.5796 109.6372 109.8149 115.7834 111.8524 107.1107 108.8121 107.1111 105.5562 106.6485 113.9387 113.0765 106.4413 106.1532 109.998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 4 3 3 3 13 13 13 3 3 3 12 12 12 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 12 12 13 13 13 13 13 13 6 7 6 7 5 8 5 8 5 5 12 13 12 13 6 6 9 10 11 9 10 11 3 14 15 16 14 15 16 17 18 19 17 18 19 -179.8757 -0.0624 -0.0828 179.7305 179.9758 -2.7323 0.1573 177.4492 -0.0218 -179.8489 -3.8986 175.805 175.885 -4.4115 -0.1748 -177.7509 153.3216 -86.8036 34.0213 -29.6189 90.2559 -148.9192 0.1179 17.3317 142.7516 -102.0481 -162.3707 -36.9508 78.2495 -91.6966 25.4311 152.0054 88.0065 -154.8658 -28.2915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00082 0.00299 0.01028 0.01370 0.01465 0.01636 0.02272 0.03959 0.05189 0.07201 0.07810 0.08468 0.09045 0.10282 0.12470 0.14635 0.15854 0.16225 0.17341 0.17562 0.18595 0.19650 0.22122 0.23405 0.24164 0.25180 0.25477 0.25820 0.26372 0.26516 0.30171 0.32065 0.32531 0.34711 0.34989 0.35057 0.36116 0.36865 0.37962 0.39305 0.45708 0.49458 0.51540 0.52857 0.54040 0.55517 0.55803 0.56788 0.59400 0.66193 -1.07057012e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.03475 2.63411 2.50772 2.61507 2.83566 2.57446 2.74509 2.40699 3.04780 3.05642 2.05809 2.05780 2.05600 2.55751 2.54695 2.54772 2.54919 2.54512 2.54943 2.30122 2.14344 1.83853 1.85499 2.27980 2.14839 1.92957 2.26341 2.09020 1.88529 1.91640 2.13718 2.10207 2.04392 1.90869 1.90685 1.89458 1.91713 1.91833 1.91805 1.99539 1.94153 1.93740 1.85300 1.85319 1.87658 1.93051 1.94515 1.99228 1.87684 1.85667 1.85614 3.14040 0.00190 -0.00034 -3.13884 -3.14045 0.00320 0.00039 -3.13915 0.00018 3.13897 -0.00143 3.13347 -3.13947 -0.00457 -0.00028 3.13948 2.06467 -2.11967 -0.02821 -1.07470 1.02414 3.11560 0.00005 0.01913 2.11770 -2.07660 -3.11599 -1.01741 1.07147 -1.09023 0.99678 3.09996 2.04502 -2.15116 -0.04798 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00002 -0.00000 -0.00002 0.00000 -0.00000 -0.00001 -0.00027 -0.00027 -0.00028 -0.00026 -0.00026 -0.00027 0.00000 0.00008 0.00010 0.00010 0.00007 0.00008 0.00008 -0.00006 -0.00007 -0.00006 -0.00005 -0.00005 -0.00004 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00001 -0.00000 -0.00001 -0.00003 -0.00000 -0.00003 -0.00000 0.00004 -0.00001 0.00003 0.00001 0.00003 -0.00006 -0.00007 -0.00008 -0.00010 0.00001 -0.00002 -0.00007 -0.00006 -0.00005 -0.00003 -0.00002 -0.00001 -0.00002 -0.00010 -0.00010 -0.00012 -0.00009 -0.00009 -0.00011 -0.00002 0.00002 0.00002 -0.00003 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 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00002 -0.00001 0.00003 -0.00001 -0.00000 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 0.00005 -0.00000 0.00004 0.00002 0.00003 -0.00008 -0.00007 -0.00010 -0.00009 0.00001 -0.00003 -0.00034 -0.00033 -0.00033 -0.00029 -0.00028 -0.00028 -0.00002 -0.00002 -0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00008 -0.00005 -0.00005 -0.00008 -0.00005 -0.00004 2.03474 2.63411 2.50771 2.61507 2.83566 2.57447 2.74509 2.40699 3.04780 3.05642 2.05810 2.05780 2.05600 2.55751 2.54694 2.54774 2.54921 2.54511 2.54943 2.30122 2.14343 1.83853 1.85499 2.27980 2.14839 1.92957 2.26341 2.09020 1.88530 1.91639 2.13719 2.10204 2.04393 1.90870 1.90685 1.89456 1.91713 1.91832 1.91805 1.99540 1.94153 1.93738 1.85300 1.85319 1.87657 1.93048 1.94518 1.99227 1.87687 1.85666 1.85613 3.14039 0.00187 -0.00035 -3.13887 -3.14045 0.00325 0.00039 -3.13910 0.00020 3.13900 -0.00151 3.13340 -3.13957 -0.00466 -0.00027 3.13946 2.06433 -2.12000 -0.02854 -1.07499 1.02386 3.11532 0.00003 0.01911 2.11770 -2.07662 -3.11601 -1.01742 1.07144 -1.09032 0.99673 3.09991 2.04494 -2.15120 -0.04802 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000709 0.000150 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.338547e-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 1 1 1 3 3 4 4 5 7 7 8 8 8 12 12 12 13 13 13 2 3 4 6 7 5 8 6 12 13 9 10 11 14 15 16 17 18 19 1.0767 1.3939 1.327 1.3838 1.5006 1.3623 1.4526 1.2737 1.6128 1.6174 1.0891 1.0889 1.088 1.3534 1.3478 1.3482 1.349 1.3468 1.3491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 7 7 7 14 14 15 7 7 7 17 17 18 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 3 4 4 6 7 7 5 8 8 6 5 12 13 13 9 10 11 10 11 11 14 15 16 15 16 16 17 18 19 18 19 19 131.8503 122.8098 105.3398 106.283 130.6228 123.0939 110.5565 129.6836 119.7598 108.0191 109.8015 122.4514 120.4395 117.108 109.3601 109.2542 108.5512 109.8432 109.912 109.8961 114.3274 111.2413 111.0048 106.169 106.1797 107.5199 110.61 111.449 114.1492 107.5349 106.3793 106.3489 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 4 3 3 3 13 13 13 3 3 3 12 12 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 12 12 13 13 13 13 13 6 7 6 7 5 8 5 8 5 5 12 13 12 13 6 6 9 10 11 9 10 11 3 14 15 16 14 15 16 17 18 19 17 18 179.9315 0.109 -0.0197 -179.8421 -179.9346 0.1834 0.0221 -179.8599 0.0106 179.8497 -0.082 179.5347 -179.8785 -0.2618 -0.0162 179.8792 118.2971 -121.4483 -1.6164 -61.5757 58.6789 178.5108 0.0028 1.096 121.3354 -118.9807 -178.5328 -58.2934 61.3906 -62.4659 57.1111 177.6144 117.1708 -123.2522 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 9 No pseudopotential on this center. 15 9 No pseudopotential on this center. 16 9 No pseudopotential on this center. 17 9 No pseudopotential on this center. 18 9 No pseudopotential on this center. 19 9 No pseudopotential on this center. 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.87501919999994 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2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 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 15 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 16 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 17 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 18 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 19 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 1 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|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 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|15 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|16 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 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|18 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|19 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 1.10448 0.88451 0.18405 0.22713 0.22425 0.77051 0.45049 0.51720 0.49764 0.44543 0.24293 0.20412 0.17393 -0.09623 0.04327 0.13547 0.04134 0.01672 0.01486 0.02361 0.01511 0.00852 0.26750 0.46727 0.01057 -0.05990 0.00494 0.00703 0.01407 1.10438 0.88467 0.20693 0.22438 0.20841 0.75179 0.50991 0.52388 0.49741 0.48865 0.35199 0.25958 0.15732 0.00158 0.08266 0.24779 0.07761 0.02130 0.01539 0.01781 0.00742 0.00995 1.09540 0.89593 0.27612 0.25926 0.25291 0.87174 0.62783 0.60065 0.58616 0.61632 0.46049 0.35823 0.29301 -0.23524 -0.05752 -0.06629 -0.05444 0.01145 0.00917 0.01510 0.00788 0.00725 1.09598 0.89536 0.23983 0.21423 0.27558 0.94061 0.55170 0.51160 0.62280 0.81487 0.34471 0.18032 0.28574 -0.21284 0.02929 0.01228 0.07908 0.01027 0.00966 0.01997 0.01041 0.00930 1.09584 0.89543 0.21351 0.27073 0.26095 0.92167 0.50315 0.60629 0.59644 0.79177 0.32125 0.33368 0.29509 -0.04804 0.00458 0.00440 -0.01039 0.01247 0.00599 0.00986 0.01030 0.01099 1.13264 0.85381 0.10009 0.17627 0.19226 0.68980 0.22517 0.37199 0.40240 0.19898 0.05943 0.05140 0.03498 -0.04509 -0.04361 -0.05918 -0.08808 0.02574 0.01356 0.01999 0.01710 0.01344 1.10433 0.88494 0.21684 0.18897 0.23381 0.74079 0.52373 0.46954 0.55105 0.48201 0.28478 0.17495 0.33351 0.11405 0.00258 -0.00267 0.00925 0.01063 0.00538 0.01186 0.01374 0.01608 0.26997 0.47184 0.01458 -0.00560 0.00567 0.00659 0.00970 0.26993 0.47153 0.01617 -0.00474 0.01269 0.00363 0.00565 0.27025 0.48169 0.03446 -0.00414 0.00456 0.00666 0.01119 1.10527 0.88463 0.16200 0.15546 0.22761 0.80012 0.43153 0.41910 0.55202 0.27108 0.13071 0.12290 0.21786 0.23804 0.04514 0.05513 0.01746 0.04391 0.04000 0.05149 0.06744 0.05580 1.10526 0.88468 0.16290 0.21096 0.17150 0.79953 0.43491 0.52293 0.44766 0.27537 0.12455 0.19043 0.14127 0.21357 0.03627 -0.00001 0.05315 0.04976 0.06336 0.04857 0.04279 0.05597 1.07786 0.91682 0.41270 0.35316 0.40987 1.08685 0.81848 0.72541 0.81247 0.88994 0.60015 0.47544 0.59883 -0.07977 0.01730 0.00089 -0.00357 0.00067 0.00039 0.00149 0.00125 0.00129 1.07787 0.91681 0.41428 0.37171 0.38848 1.08845 0.82111 0.75495 0.77917 0.89060 0.60285 0.50627 0.54934 -0.11246 0.00923 0.00460 -0.00954 0.00081 0.00065 0.00197 0.00092 0.00098 1.07787 0.91681 0.32495 0.42457 0.42490 1.08852 0.68161 0.83713 0.83639 0.89050 0.40866 0.62451 0.62545 -0.11281 -0.00869 0.00945 0.00401 0.00081 0.00115 0.00004 0.00235 0.00098 1.07787 0.91681 0.36646 0.39092 0.41705 1.08891 0.74677 0.78289 0.82521 0.88759 0.49464 0.55628 0.61014 -0.10004 0.00460 -0.01326 0.00189 0.00071 0.00087 0.00057 0.00112 0.00202 1.07787 0.91681 0.39659 0.42415 0.35385 1.08884 0.79313 0.83574 0.72645 0.88721 0.56627 0.61964 0.47308 -0.10082 -0.00134 0.00412 -0.01151 0.00156 0.00202 0.00097 0.00038 0.00041 1.07787 0.91682 0.38904 0.39259 0.39364 1.08777 0.78161 0.78610 0.78905 0.88912 0.54991 0.55993 0.55330 -0.09616 0.00322 -0.00909 0.01309 0.00071 0.00135 0.00124 0.00068 0.00129 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C H C N N N B C H H H C C F F F F F F -0.129346 0.288528 -0.650805 0.168602 0.059246 -0.105963 0.656933 -0.370151 0.227247 0.225128 0.195340 -0.094697 -0.035386 -0.117933 -0.059050 -0.059150 -0.060038 -0.055417 -0.083089 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 53 54 55 56 57 58 59 60 61 62 O O O O O V V V V V -0.449823 -0.446477 -0.415320 -0.386354 -0.385297 -0.045991 0.030947 0.033185 0.055362 0.062360 2.033777 2.651535 1.645250 2.201365 1.376880 1.396833 1.680086 0.153759 0.177393 0.169869 9.783495206705D+02 -3.8960 7.5899 1.0620 8.5973 -106.1823 -69.3760 -92.4798 17.9803 -3.4169 5.3001 -16.8363 19.9701 -3.1338 17.9803 -3.4169 5.3001 -1010.1674 72.5774 -327.5164 -291.7487 61.8782 -138.0067 -340.1991 8.3934 -98.3793 17.2722 -7901.3531 -1397.0408 -2042.0231 705.8180 -1585.6473 579.2174 184.2874 -1487.4113 184.4299 -1535.7544 -1745.7706 -575.2777 117.5659 -461.2833 181.4760 0 -981.0858683 5.516E-9 4.66E-6 -12.5173666,14.847253,-2.3298865,13.3679011,-2.5403528,3.9405163 C01 [X(C5H4B1F6N3)] -1.5327862 2.9861024 0.4178154 -0.000000383 0.000001230 -0.000000101 0.000005173 0.000000370 -0.000001968 0.000000395 -0.000001679 -0.000002987 0.000001262 0.000004920 0.000007584 -0.000002725 0.000000017 0.000003228 -0.000005876 -0.000002907 0.000001451 0.000000955 -0.000002169 0.000004358 -0.000000094 0.000001352 -0.000000098 0.000001069 0.000002149 0.000002189 0.000000118 0.000005629 0.000007026 0.000006463 0.000003300 0.000004931 -0.000006840 -0.000004913 0.000000761 -0.000004404 -0.000000054 -0.000010517 0.000008020 0.000000931 -0.000001568 0.000007106 0.000004927 -0.000004560 0.000012148 -0.000004284 -0.000007241 -0.000011361 -0.000001632 0.000004827 -0.000005886 -0.000003713 -0.000003122 -0.000005144 -0.000003474 -0.000004193 226.87501919999994 AuxInfo=1/0/N:8,1,3,12,13,7,14,15,16,17,18,19,6,5,4/E:(4,5)(7,8,9,10,11,12)/CRV:2.3,3.3,13.2,14.2/rA:19nC3HC3NN2N2BCHHHCCFFFFFF/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;s12;s12;s12;s13;s13;s13;/rC:2.5973,1.677,1.1661;2.6355,2.2234,2.0932;3.1513,.4569,.7823;1.9403,2.1153,.0997;2.0556,1.2308,-.9301;2.7681,.253,-.5317;3.9976,-.5163,1.5493;1.1744,3.3364,-.0809;1.6297,3.9349,-.8687;.1517,3.0816,-.3545;1.1802,3.8902,.8556;4.4329,-.2644,3.0817;4.506,-1.8854,.8543;3.9516,.8818,3.6168;4.0041,-1.261,3.8813;5.7745,-.1991,3.1985;3.4574,-2.662,.512;5.2099,-1.6368,-.2667;5.2991,-2.6421,1.6407; Gaussian 16 GINC-IRENE3525 ZOUBRITL MeQHBC2F6 ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.87501919999994 AuxInfo=1/0/N:8,1,3,12,13,7,14,15,16,17,18,19,6,5,4/E:(4,5)(7,8,9,10,11,12)/CRV:2.3,3.3,13.2,14.2/rA:19nC3HC3NN2N2BCHHHCCFFFFFF/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;s12;s12;s12;s13;s13;s13;/rC:2.5973,1.677,1.1661;2.6355,2.2234,2.0932;3.1513,.4569,.7823;1.9403,2.1153,.0997;2.0556,1.2308,-.9301;2.7681,.253,-.5317;3.9976,-.5163,1.5493;1.1744,3.3364,-.0809;1.6297,3.9349,-.8687;.1517,3.0816,-.3545;1.1802,3.8902,.8556;4.4329,-.2644,3.0817;4.506,-1.8854,.8543;3.9516,.8818,3.6168;4.0041,-1.261,3.8813;5.7745,-.1991,3.1985;3.4574,-2.662,.512;5.2099,-1.6368,-.2667;5.2991,-2.6421,1.6407; MeQHBC2F6 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 1 1 1 3 3 4 4 5 7 7 8 8 8 12 12 12 13 13 13 2 3 4 6 7 5 8 6 12 13 9 10 11 14 15 16 17 18 19 1.0767 1.3939 1.327 1.3838 1.5006 1.3623 1.4526 1.2737 1.6128 1.6174 1.0891 1.0889 1.088 1.3534 1.3478 1.3482 1.349 1.3468 1.3491 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 7 7 7 14 14 15 7 7 7 17 17 18 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 3 4 4 6 7 7 5 8 8 6 5 12 13 13 9 10 11 10 11 11 14 15 16 15 16 16 17 18 19 18 19 19 131.8503 122.8098 105.3398 106.283 130.6228 123.0939 110.5565 129.6836 119.7598 108.0191 109.8015 122.4514 120.4395 117.108 109.3601 109.2542 108.5512 109.8432 109.912 109.8961 114.3274 111.2413 111.0048 106.169 106.1797 107.5199 110.61 111.449 114.1492 107.5349 106.3793 106.3489 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 4 3 3 3 13 13 13 3 3 3 12 12 12 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 12 12 13 13 13 13 13 13 6 7 6 7 5 8 5 8 5 5 12 13 12 13 6 6 9 10 11 9 10 11 3 14 15 16 14 15 16 17 18 19 17 18 19 179.9315 0.109 -0.0197 -179.8421 -179.9346 0.1834 0.0221 -179.8599 0.0106 179.8497 -0.082 179.5347 -179.8785 -0.2618 -0.0162 179.8792 118.2971 -121.4483 -1.6164 -61.5757 58.6789 178.5108 0.0028 1.096 121.3354 -118.9807 -178.5328 -58.2934 61.3906 -62.4659 57.1111 177.6144 117.1708 -123.2522 -2.7489 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00013 0.00082 0.00304 0.00739 0.01030 0.01087 0.01478 0.01834 0.05378 0.05937 0.05973 0.06118 0.06955 0.08178 0.09135 0.10166 0.11988 0.12734 0.13444 0.15316 0.16504 0.17853 0.18705 0.18953 0.20475 0.20556 0.20724 0.20860 0.21076 0.23465 0.25460 0.27088 0.30166 0.32481 0.33342 0.33746 0.33931 0.34621 0.34861 0.35128 0.35452 0.35648 0.36891 0.38011 0.40369 0.42097 0.45671 0.51924 0.52183 0.54171 0.61829 Angle between quadratic step and forces= 85.25 degrees. 1 2 0.00028587 0.00000010 0.00000009 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.03475 2.63411 2.50772 2.61507 2.83566 2.57446 2.74509 2.40699 3.04780 3.05642 2.05809 2.05780 2.05600 2.55751 2.54695 2.54772 2.54919 2.54512 2.54943 2.30122 2.14344 1.83853 1.85499 2.27980 2.14839 1.92957 2.26341 2.09020 1.88529 1.91640 2.13718 2.10207 2.04392 1.90869 1.90685 1.89458 1.91713 1.91833 1.91805 1.99539 1.94153 1.93740 1.85300 1.85319 1.87658 1.93051 1.94515 1.99228 1.87684 1.85667 1.85614 3.14040 0.00190 -0.00034 -3.13884 -3.14045 0.00320 0.00039 -3.13915 0.00018 3.13897 -0.00143 3.13347 -3.13947 -0.00457 -0.00028 3.13948 2.06467 -2.11967 -0.02821 -1.07470 1.02414 3.11560 0.00005 0.01913 2.11770 -2.07660 -3.11599 -1.01741 1.07147 -1.09023 0.99678 3.09996 2.04502 -2.15116 -0.04798 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00005 0.00003 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00005 0.00001 -0.00000 -0.00000 -0.00005 0.00003 0.00000 0.00002 -0.00001 -0.00000 -0.00003 -0.00006 -0.00002 -0.00004 0.00002 0.00013 0.00000 0.00011 0.00002 0.00005 -0.00009 -0.00006 -0.00012 -0.00009 0.00001 -0.00009 -0.00076 -0.00074 -0.00075 -0.00064 -0.00062 -0.00063 -0.00002 0.00002 0.00006 0.00005 -0.00001 0.00004 0.00002 -0.00007 -0.00005 -0.00003 -0.00005 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00005 0.00003 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00005 0.00001 -0.00000 -0.00000 -0.00005 0.00003 0.00000 0.00002 -0.00001 -0.00000 -0.00003 -0.00006 -0.00002 -0.00004 0.00002 0.00013 0.00000 0.00011 0.00002 0.00005 -0.00009 -0.00006 -0.00012 -0.00009 0.00001 -0.00009 -0.00076 -0.00074 -0.00075 -0.00064 -0.00062 -0.00063 -0.00002 0.00002 0.00006 0.00005 -0.00001 0.00004 0.00002 -0.00007 -0.00005 -0.00003 -0.00005 -0.00002 -0.00000 2.03474 2.63410 2.50771 2.61507 2.83566 2.57447 2.74509 2.40699 3.04780 3.05642 2.05810 2.05779 2.05600 2.55750 2.54692 2.54776 2.54921 2.54511 2.54943 2.30122 2.14343 1.83853 1.85499 2.27980 2.14839 1.92957 2.26341 2.09021 1.88529 1.91640 2.13721 2.10201 2.04395 1.90871 1.90684 1.89455 1.91713 1.91832 1.91805 1.99540 1.94156 1.93735 1.85301 1.85319 1.87657 1.93046 1.94519 1.99228 1.87686 1.85666 1.85614 3.14037 0.00185 -0.00036 -3.13888 -3.14043 0.00333 0.00039 -3.13903 0.00021 3.13902 -0.00152 3.13341 -3.13959 -0.00466 -0.00027 3.13940 2.06392 -2.12041 -0.02896 -1.07534 1.02352 3.11497 0.00003 0.01915 2.11777 -2.07655 -3.11599 -1.01738 1.07149 -1.09031 0.99672 3.09993 2.04497 -2.15118 -0.04798 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001438 0.000286 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.460107e-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 1 1 1 3 3 4 4 5 7 7 8 8 8 12 12 12 13 13 13 2 3 4 6 7 5 8 6 12 13 9 10 11 14 15 16 17 18 19 1.0767 1.3939 1.327 1.3838 1.5006 1.3623 1.4526 1.2737 1.6128 1.6174 1.0891 1.0889 1.088 1.3534 1.3478 1.3482 1.349 1.3468 1.3491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 7 7 7 14 14 15 7 7 7 17 17 18 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 3 4 4 6 7 7 5 8 8 6 5 12 13 13 9 10 11 10 11 11 14 15 16 15 16 16 17 18 19 18 19 19 131.8503 122.8098 105.3398 106.283 130.6228 123.0939 110.5565 129.6836 119.7598 108.0191 109.8015 122.4514 120.4395 117.108 109.3601 109.2542 108.5512 109.8432 109.912 109.8961 114.3274 111.2413 111.0048 106.169 106.1797 107.5199 110.61 111.449 114.1492 107.5349 106.3793 106.3489 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 4 3 3 3 13 13 13 3 3 3 12 12 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 12 12 13 13 13 13 13 6 7 6 7 5 8 5 8 5 5 12 13 12 13 6 6 9 10 11 9 10 11 3 14 15 16 14 15 16 17 18 19 17 18 179.9315 0.109 -0.0197 -179.8421 -179.9346 0.1834 0.0221 -179.8599 0.0106 179.8497 -0.082 179.5347 -179.8785 -0.2618 -0.0162 179.8792 118.2971 -121.4483 -1.6164 -61.5757 58.6789 178.5108 0.0028 1.096 121.3354 -118.9807 -178.5328 -58.2934 61.3906 -62.4659 57.1111 177.6144 117.1708 -123.2522 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.076743 0.000000 1.393908 2.259445 0.000000 1.327028 2.113966 2.163947 0.000000 2.210564 3.234409 2.175223 1.362348 0.000000 2.222534 3.284818 1.383834 2.133521 1.273724 0.000000 2.630270 3.107595 1.500564 3.641302 3.601542 2.536595 0.000000 2.516548 2.846023 3.597818 1.452640 2.435317 3.499970 5.046855 0.000000 3.189799 3.565580 4.139739 2.084518 2.738109 3.868547 5.591693 1.089096 0.000000 3.204080 3.591211 4.144742 2.083076 2.716876 3.857143 5.600012 1.088940 1.782432 0.000000 2.646333 2.535354 3.959618 2.073530 3.320723 4.204189 5.276064 1.087987 1.782403 1.782102 0.000000 3.287516 3.224418 2.729494 4.557200 4.897083 4.012013 1.612828 5.795232 6.410721 6.428959 5.726847 0.000000 4.053555 4.681451 2.706809 4.812261 4.347347 3.084551 1.617390 6.264245 6.717000 6.715069 6.664782 2.755803 0.000000 2.910684 2.419385 2.975810 4.235154 4.938655 4.359600 2.496240 5.235470 5.901868 5.920236 4.935175 1.353374 3.949177 0.000000 4.240637 4.148661 3.644525 5.473477 5.758046 4.826493 2.448027 6.696366 7.429491 7.186144 6.607927 1.347790 3.131249 2.159644 0.000000 4.212398 4.116197 3.626176 5.446019 5.737524 4.812172 2.444926 6.664342 7.128142 7.416303 6.581727 1.348196 3.154024 2.160120 2.174440 0.000000 4.471546 5.200272 3.145518 5.029321 4.381624 3.172055 2.443708 6.445433 6.983261 6.683346 6.945183 3.647422 1.348976 4.737324 3.689749 4.318779 0.000000 4.456433 5.205517 3.117919 4.990218 4.314238 3.099025 2.454178 6.407129 6.650104 6.917785 6.931512 3.701212 1.346820 4.796651 4.336049 3.793830 2.174495 0.000000 5.116642 5.565340 3.867035 6.024059 5.668249 4.416742 2.494276 7.464521 7.938462 7.952202 7.762344 2.912140 1.349099 4.258947 2.933445 2.936182 2.160141 2.157987 0.000000 0.8419266 0.4326281 0.3187377 1 -981.085868303 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 2.86D-14 1.67D-09 XBig12= 3.93D+01 2.79D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 2.86D-14 1.67D-09 XBig12= 6.82D+00 4.64D-01. 57 vectors produced by pass 2 Test12= 2.86D-14 1.67D-09 XBig12= 2.01D-01 7.13D-02. 57 vectors produced by pass 3 Test12= 2.86D-14 1.67D-09 XBig12= 3.02D-03 7.33D-03. 57 vectors produced by pass 4 Test12= 2.86D-14 1.67D-09 XBig12= 5.75D-05 8.09D-04. 57 vectors produced by pass 5 Test12= 2.86D-14 1.67D-09 XBig12= 5.59D-07 8.33D-05. 57 vectors produced by pass 6 Test12= 2.86D-14 1.67D-09 XBig12= 3.92D-09 4.80D-06. 35 vectors produced by pass 7 Test12= 2.86D-14 1.67D-09 XBig12= 2.68D-11 4.34D-07. 3 vectors produced by pass 8 Test12= 2.86D-14 1.67D-09 XBig12= 1.72D-13 3.76D-08. 3 vectors produced by pass 9 Test12= 2.86D-14 1.67D-09 XBig12= 1.13D-15 4.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 440 with 60 vectors. Isotropic polarizability for W= 0.000000 107.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 53 54 55 56 57 58 59 60 61 62 O O O O O V V V V V -0.449823 -0.446477 -0.415320 -0.386354 -0.385297 -0.045991 0.030947 0.033185 0.055362 0.062360 2.033777 2.651535 1.645250 2.201365 1.376880 1.396833 1.680087 0.153760 0.177393 0.169869 9.783495212064D+02 PT44426.400S Fri Mar 5 16:29:36 2021 -24.84342 -14.56368 -14.52598 -14.49394 -10.53954 -10.53126 -10.37737 -10.35581 -10.33166 -6.91718 -1.43685 -1.42638 -1.34721 -1.34641 -1.33712 -1.33504 -1.24665 -1.06312 -0.94530 -0.86820 -0.84034 -0.81373 -0.77088 -0.73510 -0.71982 -0.69992 -0.69933 -0.69017 -0.69010 -0.66991 -0.65431 -0.62026 -0.58304 -0.58013 -0.57752 -0.56851 -0.56683 -0.56119 -0.54183 -0.53916 -0.53426 -0.53357 -0.52744 -0.52223 -0.51739 -0.50568 -0.48513 -0.44982 -0.44648 -0.41532 -0.38635 -0.38530 -0.04599 0.03095 0.03318 0.05536 0.06236 0.06825 0.07580 0.08113 0.08371 0.10007 0.11196 0.11267 0.12484 0.12978 0.13453 0.13764 0.14709 0.15405 0.15453 0.16186 0.16311 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6D+2 6D-2 2 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 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 15 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 16 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 17 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 18 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 19 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 1 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|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 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|15 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|16 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 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|18 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|19 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 1.10448 0.88451 0.18405 0.22713 0.22425 0.77051 0.45049 0.51720 0.49764 0.44543 0.24293 0.20412 0.17393 -0.09623 0.04327 0.13547 0.04134 0.01672 0.01486 0.02361 0.01511 0.00852 0.26750 0.46727 0.01057 -0.05990 0.00494 0.00703 0.01407 1.10438 0.88467 0.20693 0.22438 0.20841 0.75179 0.50991 0.52388 0.49741 0.48865 0.35199 0.25958 0.15732 0.00158 0.08266 0.24779 0.07761 0.02130 0.01539 0.01781 0.00742 0.00995 1.09540 0.89593 0.27612 0.25926 0.25291 0.87174 0.62783 0.60065 0.58616 0.61632 0.46049 0.35823 0.29301 -0.23524 -0.05752 -0.06629 -0.05444 0.01145 0.00917 0.01510 0.00788 0.00725 1.09598 0.89536 0.23983 0.21423 0.27558 0.94061 0.55170 0.51160 0.62280 0.81487 0.34471 0.18032 0.28574 -0.21284 0.02929 0.01228 0.07908 0.01027 0.00966 0.01997 0.01041 0.00930 1.09584 0.89543 0.21351 0.27073 0.26095 0.92167 0.50315 0.60629 0.59644 0.79177 0.32125 0.33368 0.29509 -0.04804 0.00458 0.00440 -0.01039 0.01247 0.00599 0.00986 0.01030 0.01099 1.13264 0.85381 0.10009 0.17627 0.19226 0.68980 0.22517 0.37199 0.40240 0.19898 0.05943 0.05140 0.03498 -0.04509 -0.04361 -0.05918 -0.08808 0.02574 0.01356 0.01999 0.01710 0.01344 1.10433 0.88494 0.21684 0.18897 0.23381 0.74079 0.52373 0.46954 0.55105 0.48201 0.28478 0.17495 0.33351 0.11405 0.00258 -0.00267 0.00925 0.01063 0.00538 0.01186 0.01374 0.01608 0.26997 0.47184 0.01458 -0.00560 0.00567 0.00659 0.00970 0.26993 0.47153 0.01617 -0.00474 0.01269 0.00363 0.00565 0.27025 0.48169 0.03446 -0.00414 0.00456 0.00666 0.01119 1.10527 0.88463 0.16200 0.15546 0.22761 0.80012 0.43153 0.41910 0.55202 0.27108 0.13071 0.12290 0.21786 0.23804 0.04514 0.05513 0.01746 0.04391 0.04000 0.05149 0.06744 0.05580 1.10526 0.88468 0.16290 0.21096 0.17150 0.79953 0.43491 0.52293 0.44766 0.27537 0.12455 0.19043 0.14127 0.21357 0.03627 -0.00001 0.05315 0.04976 0.06336 0.04857 0.04279 0.05597 1.07786 0.91682 0.41270 0.35316 0.40987 1.08685 0.81848 0.72541 0.81247 0.88994 0.60015 0.47544 0.59883 -0.07977 0.01730 0.00089 -0.00357 0.00067 0.00039 0.00149 0.00125 0.00129 1.07787 0.91681 0.41428 0.37171 0.38848 1.08845 0.82111 0.75495 0.77917 0.89060 0.60285 0.50627 0.54934 -0.11246 0.00923 0.00460 -0.00954 0.00081 0.00065 0.00197 0.00092 0.00098 1.07787 0.91681 0.32495 0.42457 0.42490 1.08852 0.68161 0.83713 0.83639 0.89050 0.40866 0.62451 0.62545 -0.11281 -0.00869 0.00945 0.00401 0.00081 0.00115 0.00004 0.00235 0.00098 1.07787 0.91681 0.36646 0.39092 0.41705 1.08891 0.74677 0.78289 0.82521 0.88759 0.49464 0.55628 0.61014 -0.10004 0.00460 -0.01326 0.00189 0.00071 0.00087 0.00057 0.00112 0.00202 1.07787 0.91681 0.39659 0.42415 0.35385 1.08884 0.79313 0.83574 0.72645 0.88721 0.56627 0.61964 0.47308 -0.10082 -0.00134 0.00412 -0.01151 0.00156 0.00202 0.00097 0.00038 0.00041 1.07787 0.91682 0.38904 0.39259 0.39364 1.08777 0.78161 0.78610 0.78905 0.88912 0.54991 0.55993 0.55330 -0.09616 0.00322 -0.00909 0.01309 0.00071 0.00135 0.00124 0.00068 0.00129 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C H C N N N B C H H H C C F F F F F F -0.129346 0.288528 -0.650805 0.168602 0.059246 -0.105963 0.656933 -0.370151 0.227247 0.225128 0.195340 -0.094697 -0.035385 -0.117933 -0.059050 -0.059150 -0.060038 -0.055417 -0.083089 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 8 12 13 14 15 16 17 18 19 C C N N N B C C C F F F F F F 0.159183 -0.650805 0.168602 0.059246 -0.105963 0.656933 0.277564 -0.094697 -0.035385 -0.117933 -0.059050 -0.059150 -0.060038 -0.055417 -0.083089 -0.00000 97.652 -29.472 118.494 18.314 -10.720 105.945 95.112 -18.584 108.904 12.387 -5.095 104.719 -14.8342 -6.5833 -0.0009 -0.0005 -0.0004 9.1756 21.5287 30.4266 42.3716 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5626 28.3522 41.4390 54.5384 92.4240 103.6848 127.1209 174.8534 225.4963 232.9575 276.2308 278.8077 282.1916 301.3459 412.3623 499.6000 523.5073 529.6358 529.9518 642.8434 683.1117 691.8896 696.2896 731.6475 745.1940 895.4976 909.1862 916.9078 1009.5436 1077.3135 1082.7009 1087.5793 1105.5696 1112.0242 1138.7338 1154.5426 1191.7849 1251.3627 1272.0992 1339.8339 1362.8029 1455.9596 1462.2138 1481.2415 1500.2331 1567.8647 1582.7397 3085.0197 3174.9504 3190.0300 3306.4935 4.2005 1.5872 5.3535 6.3498 7.8987 7.1884 13.5549 5.5214 7.5662 14.7609 12.5676 5.7082 9.8654 15.7582 3.7413 16.5457 17.9897 17.4265 17.4518 4.5523 12.7552 8.7455 6.3170 9.9303 8.2713 8.3608 1.4277 13.2393 4.1969 3.7581 4.9169 11.3259 2.6893 13.0034 9.2989 1.3427 3.2921 3.7809 5.6049 5.7027 10.8110 2.9206 1.5794 1.0400 1.2708 4.5608 5.4487 1.0321 1.1070 1.1067 1.1021 0.0009 0.0008 0.0054 0.0111 0.0398 0.0455 0.1291 0.0995 0.2267 0.4720 0.5650 0.2614 0.4629 0.8431 0.3748 2.4332 2.9048 2.8802 2.8878 1.1084 3.5069 2.4667 1.8044 3.1320 2.7062 3.9503 0.6953 6.5579 2.5202 2.5698 3.3960 7.8931 1.9367 9.4740 7.1044 1.0545 2.7550 3.4883 5.3440 6.0316 11.8300 3.6477 1.9896 1.3445 1.6851 6.6055 8.0420 5.7876 6.5747 6.6354 7.0992 0.0794 0.2808 0.0778 9.7127 1.8737 7.6063 3.4474 1.4329 5.3045 0.1490 0.6014 0.0863 0.2824 1.4984 9.2214 7.4463 3.6384 2.6045 2.6844 0.2883 44.3418 18.4907 13.8954 39.8750 10.4588 173.2563 12.4681 155.7352 8.7962 31.2034 101.0340 10.7410 50.3562 607.3681 502.7643 0.2466 57.4390 277.5133 88.6750 91.8710 28.7637 13.7224 25.9707 16.3690 16.8764 30.7838 213.4213 16.1726 2.8895 2.1688 11.1732 -0.01 -0.00 0.00 -0.04 -0.03 0.02 0.00 0.00 -0.01 0.02 0.02 -0.01 0.05 0.04 -0.02 0.03 0.03 -0.02 -0.01 -0.01 -0.00 0.10 0.06 -0.02 0.42 0.27 0.32 0.22 0.11 -0.51 -0.30 -0.18 0.12 -0.03 -0.02 0.00 -0.00 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