Gaussian 16 GINC-IRENE3526 ZOUBRITL MeQHBC2F6 TS1 ES64L-G16RevC.01 5-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # opt=(calcfc,ts,maxstep=10,noeigentest) freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,chelpg) optcyc=300scfcyc=300 226.87501919999994 0 1 AuxInfo=1/0/N:1,2,4,12,13,8,16,17,19,18,20,21,7,6,5/E:(4,5)(7,8,9,10,11,12)/CRV:2.3,3.3,6.4,14.2/rA:21nCC3HC3NN2NB4HHHCCHHFFFFFF/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s8;s1;s8;s8;s1;s1;s12;s12;s13;s12;s13;s13;/rC:1.5909,-.0665,-.0644;-.2789,-1.6041,.6693;.3818,-2.348,1.0812;-1.6475,-1.5165,.5792;.2026,-.4714,.0879;-.7676,.3072,-.3524;-1.8609,-.3332,-.0503;-3.078,-2.2018,.8908;-3.1491,-.4914,-.0106;-3.8431,-1.1514,.3143;1.606,.85,-.6493;-3.5147,-2.2292,2.4367;-3.4331,-3.4991,.0122;2.0325,.1126,.9158;2.1431,-.8475,-.586;-3.3027,-1.0606,3.0785;-4.817,-2.5523,2.5848;-4.7339,-3.8418,.1258;-2.8041,-3.1731,3.0898;-2.7142,-4.5534,.4526;-3.1569,-3.3537,-1.3012; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBC2F6_TS1.log nprocshared=64 mem=30GB chk=MeQHBC2F6_TS1.chk # opt=(calcfc,ts,maxstep=10,noeigentest) freq wb97xd/genecp scrf=(solv 1/5=1,6=300,8=10,10=4,11=1,18=20,26=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=2,72=13,74=-58,140=1/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/15=8,20=3,28=1,96=20/1,2 7/10=1,25=1,30=1/1,2,3,16 1/5=1,6=300,8=10,10=4,11=1,18=20,26=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 1/5=1,6=300,8=10,11=1,18=20,26=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 TS1 Add virtual bond connecting atoms H10 and H9 Dist= 1.91D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 2 2 2 4 4 5 6 8 8 8 9 12 12 12 13 13 13 5 11 14 15 3 4 5 7 8 6 7 10 12 13 10 16 17 19 18 20 21 1.4541 1.0873 1.0899 1.0895 1.0769 1.3743 1.3612 1.3572 1.6165 1.3197 1.3026 1.4216 1.6066 1.6066 1.0113 1.35 1.35 1.35 1.35 1.35 1.35 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 11 11 14 3 3 4 2 2 7 1 1 2 5 4 4 4 4 10 10 12 8 8 8 8 16 16 17 8 8 8 18 18 20 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 8 8 8 8 8 8 10 12 12 12 12 12 12 13 13 13 13 13 13 11 14 15 14 15 15 4 5 5 7 8 8 2 6 6 7 6 10 12 13 12 13 13 9 16 17 19 17 19 19 18 20 21 20 21 21 107.7171 109.7776 109.5354 109.8606 109.8554 110.0584 132.8524 121.4062 105.7413 104.0395 147.3094 108.651 127.897 120.1764 111.9222 104.4564 113.8406 94.8707 115.6719 115.6292 104.8606 104.8299 116.893 104.0686 113.5787 111.8302 109.5374 107.8485 107.014 106.6964 111.8383 109.5437 113.5668 106.7032 107.8428 107.0108 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 14 14 15 15 3 3 5 5 3 3 4 4 2 8 2 2 2 7 7 7 1 2 5 4 12 13 4 4 4 10 10 10 13 13 13 4 4 4 10 10 10 12 12 12 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 8 8 8 8 8 8 6 6 7 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 6 10 12 13 10 12 13 7 7 4 9 9 9 16 17 19 16 17 19 16 17 19 18 20 21 18 20 21 18 20 21 175.2377 -5.5856 -65.1664 114.0103 55.786 -125.0374 -179.9584 -0.1372 -0.0286 179.7926 -0.7889 179.9784 179.2714 0.0387 0.0111 -179.887 -179.8887 71.0519 -70.8752 -0.0718 -109.1312 108.9417 -179.331 -0.0314 0.0119 0.1089 118.302 -118.0315 44.6595 167.0094 -74.9205 -58.3438 64.0061 -177.9238 -173.9062 -51.5563 66.5137 -167.0605 74.852 -44.7207 -64.0906 177.8219 58.2492 51.4889 -66.5987 173.8286 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point Step number 14 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.14396 0.00033 0.00116 0.00372 0.00427 0.01018 0.01053 0.01583 0.02055 0.02909 0.03620 0.05195 0.05503 0.05987 0.06030 0.06243 0.06973 0.07527 0.08360 0.08597 0.09999 0.10390 0.10877 0.13494 0.14981 0.15597 0.17643 0.18227 0.19926 0.20061 0.20769 0.20976 0.21542 0.22606 0.22737 0.24153 0.27659 0.29909 0.32007 0.32364 0.33054 0.33437 0.34673 0.34714 0.34936 0.35765 0.37234 0.37709 0.38060 0.39942 0.45442 0.46481 0.50855 0.51356 0.56875 0.58122 0.83709 4.043379326e-09 -1.05183185e-08 Linear search 1 2 0.00013859 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.74944 2.05446 2.05906 2.05831 2.03438 2.58781 2.56183 2.57275 2.98107 2.50465 2.44909 2.63434 3.06228 3.06244 1.69214 2.56045 2.54843 2.56030 2.54869 2.56015 2.56038 1.87745 1.91543 1.91100 1.91822 1.91802 1.92317 2.32005 2.13420 1.82893 1.84850 2.53444 1.90025 2.23239 2.09838 1.95233 1.84384 1.95117 1.79077 2.01882 2.02054 1.76767 1.76637 2.03439 1.64430 1.95309 2.00638 1.93051 1.85099 1.85437 1.85936 2.00506 1.93178 1.95342 1.85948 1.85077 1.85421 3.04680 -0.10977 -1.14992 1.97669 0.96309 -2.19348 -3.14107 -0.00103 -0.00063 3.13941 -0.01405 3.14149 3.12854 0.00089 0.00019 -3.14047 3.14085 1.23391 -1.23624 -0.00232 -1.90925 1.90378 -3.12964 -0.00078 0.00035 0.00272 2.09391 -2.08985 0.83374 2.94658 -1.23019 -1.08687 1.02597 3.13238 -2.98472 -0.87188 1.23453 -2.93426 1.24232 -0.82246 -1.01375 -3.12035 1.09806 0.88487 -1.22174 2.99668 -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 -0.00002 -0.00000 -0.00000 -0.00000 -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 -0.00002 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00007 -0.00002 -0.00002 0.00007 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00008 0.00000 -0.00001 0.00004 0.00007 -0.00001 0.00015 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00038 0.00034 0.00037 0.00033 0.00039 0.00035 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00024 -0.00025 -0.00021 -0.00022 -0.00022 -0.00019 0.00002 -0.00001 0.00000 0.00020 0.00019 0.00022 0.00016 0.00018 0.00015 0.00023 0.00025 0.00022 0.00012 0.00014 0.00011 0.00006 0.00009 0.00007 0.00001 0.00004 0.00002 0.00010 0.00012 0.00010 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00007 -0.00002 -0.00002 0.00007 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00008 0.00000 -0.00001 0.00004 0.00007 -0.00001 0.00015 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00038 0.00034 0.00037 0.00033 0.00039 0.00035 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00024 -0.00025 -0.00021 -0.00022 -0.00022 -0.00019 0.00002 -0.00001 0.00000 0.00020 0.00019 0.00022 0.00016 0.00018 0.00015 0.00023 0.00025 0.00022 0.00012 0.00014 0.00011 0.00006 0.00009 0.00007 0.00001 0.00004 0.00002 0.00010 0.00012 0.00010 2.74944 2.05445 2.05906 2.05832 2.03438 2.58781 2.56183 2.57275 2.98108 2.50465 2.44909 2.63428 3.06226 3.06242 1.69220 2.56044 2.54843 2.56030 2.54869 2.56015 2.56038 1.87744 1.91543 1.91101 1.91822 1.91801 1.92318 2.32005 2.13420 1.82894 1.84848 2.53445 1.90025 2.23238 2.09839 1.95233 1.84383 1.95119 1.79069 2.01882 2.02052 1.76771 1.76644 2.03438 1.64445 1.95312 2.00637 1.93049 1.85100 1.85438 1.85935 2.00503 1.93178 1.95345 1.85948 1.85077 1.85421 3.04718 -0.10943 -1.14955 1.97702 0.96348 -2.19313 -3.14108 -0.00101 -0.00065 3.13942 -0.01407 3.14150 3.12853 0.00091 0.00020 -3.14047 3.14061 1.23367 -1.23645 -0.00254 -1.90948 1.90359 -3.12962 -0.00080 0.00035 0.00292 2.09410 -2.08963 0.83390 2.94676 -1.23004 -1.08664 1.02622 3.13260 -2.98460 -0.87174 1.23464 -2.93420 1.24241 -0.82238 -1.01373 -3.12031 1.09808 0.88496 -1.22161 2.99678 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.000502 0.000139 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.237469e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 2 2 2 4 4 5 6 8 8 8 9 12 12 12 13 13 13 5 11 14 15 3 4 5 7 8 6 7 10 12 13 10 16 17 19 18 20 21 1.4549 1.0872 1.0896 1.0892 1.0765 1.3694 1.3557 1.3614 1.5775 1.3254 1.296 1.394 1.6205 1.6206 0.8954 1.3549 1.3486 1.3549 1.3487 1.3548 1.3549 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 11 11 14 3 3 4 2 2 7 1 1 2 5 4 4 4 4 10 10 12 8 8 8 8 16 16 17 8 8 8 18 18 20 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 8 8 8 8 8 8 10 12 12 12 12 12 12 13 13 13 13 13 13 11 14 15 14 15 15 4 5 5 7 8 8 2 6 6 7 6 10 12 13 12 13 13 9 16 17 19 17 19 19 18 20 21 20 21 21 107.5699 109.7461 109.492 109.906 109.8944 110.1894 132.9291 122.2809 104.79 105.9113 145.2126 108.8761 127.9065 120.2286 111.8603 105.6444 111.794 102.6033 115.6699 115.7684 101.28 101.2056 116.562 94.2115 111.904 114.9574 110.6099 106.054 106.2478 106.5332 114.8817 110.6827 111.9226 106.5405 106.0413 106.2384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 14 14 15 15 3 3 5 5 3 3 4 4 2 8 2 2 2 7 7 7 1 2 5 4 12 13 4 4 4 10 10 10 13 13 13 4 4 4 10 10 10 12 12 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 8 8 8 8 8 8 6 6 7 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 6 10 12 13 10 12 13 7 7 4 9 9 9 16 17 19 16 17 19 16 17 19 18 20 21 18 20 21 18 20 174.5689 -6.2893 -65.8858 113.256 55.181 -125.6772 -179.9701 -0.0589 -0.0362 179.875 -0.805 179.994 179.2523 0.0513 0.0109 -179.9356 179.9573 70.6981 -70.8315 -0.1329 -109.3921 109.0783 -179.3153 -0.0449 0.0201 0.1557 119.972 -119.7398 47.7698 168.8266 -70.4849 -62.2732 58.7837 179.4721 -171.0121 -49.9553 70.7331 -168.1209 71.1796 -47.1232 -58.0833 -178.7827 62.9144 50.6992 -70.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 5 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 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 9 No pseudopotential on this center. 17 9 No 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0.00332 0.00294 0.01152 0.00771 1.10527 0.88463 0.15923 0.15261 0.23361 0.80203 0.42509 0.41391 0.55843 0.26296 0.11283 0.09439 0.21274 0.21734 0.03957 0.06710 0.01873 0.04245 0.04021 0.05008 0.06512 0.05901 1.10527 0.88463 0.15715 0.21163 0.17668 0.80203 0.42135 0.51782 0.45824 0.26295 0.10986 0.17620 0.13378 0.21603 0.04095 0.02843 0.05595 0.06125 0.04887 0.04391 0.05165 0.05120 0.26999 0.47251 0.02079 -0.00740 0.00487 0.00531 0.01185 0.26998 0.47353 0.02775 -0.00548 0.00589 0.00893 0.00729 1.07786 0.91681 0.42167 0.35052 0.40341 1.08607 0.83199 0.72194 0.80278 0.89383 0.62454 0.46529 0.58278 -0.11111 0.00737 0.00107 -0.01210 0.00069 0.00028 0.00186 0.00147 0.00085 1.07787 0.91681 0.33134 0.41726 0.42686 1.08679 0.69180 0.82581 0.83981 0.89219 0.42546 0.61427 0.62543 -0.10595 -0.00803 0.00975 0.00312 0.00080 0.00108 0.00010 0.00199 0.00124 1.07787 0.91681 0.33159 0.41932 0.42456 1.08679 0.69226 0.82856 0.83660 0.89217 0.42590 0.61256 0.62670 -0.10582 -0.00646 -0.00048 0.01169 0.00078 0.00098 0.00010 0.00201 0.00133 1.07786 0.91681 0.39724 0.37563 0.40307 1.08628 0.79436 0.76071 0.80201 0.89256 0.56934 0.52368 0.57860 -0.10046 0.00760 0.00585 -0.00640 0.00072 0.00083 0.00133 0.00079 0.00151 1.07786 0.91681 0.39644 0.36451 0.41499 1.08629 0.79309 0.74211 0.82188 0.89251 0.56798 0.49786 0.60575 -0.10037 0.00704 -0.01468 0.01475 0.00066 0.00057 0.00109 0.00107 0.00178 1.07786 0.91681 0.41985 0.42571 0.33004 1.08607 0.82919 0.83808 0.68944 0.89387 0.62071 0.62724 0.42467 -0.11084 0.00753 0.00469 -0.01602 0.00274 0.00115 0.00111 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 C C H C N N N B H H H C C H H F F F F F F -0.392546 -0.068474 0.287506 -0.718828 0.274935 -0.387427 0.202493 0.345362 0.395769 -0.090828 0.222475 -0.017336 -0.015822 0.222071 0.212111 -0.069874 -0.075808 -0.075837 -0.089913 -0.089989 -0.070041 -0.00000 8.5265 3.9659 -1.7805 9.5708 -101.7913 -104.7753 -94.9385 -22.9972 10.4009 4.7159 -1.2896 -4.2736 5.5632 -22.9972 10.4009 4.7159 663.4015 572.5341 -225.6041 273.3798 250.6942 -107.4514 227.1247 186.8249 -78.9974 -23.2804 -4679.0108 -3366.8643 -1285.0925 -1921.1025 837.9846 -1853.1239 492.8783 758.7532 503.3287 -1521.7662 -1039.8412 -769.2318 238.5475 282.2371 -598.6062 0 0 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:1,2,4,12,13,8,16,17,19,18,20,21,7,6,5;9/E:(4,5)(7,8,9,10,11,12);/CRV:2.3,3.3,6.4,13.2,14.2;/rA:21nCC3HC3NN2N2B4H0HHCCHHFFFFFF/rB:;s2;s2;s1s2;s5;s4s6;s4;;s8;s1;s8;s8;s1;s1;s12;s12;s13;s12;s13;s13;/rC:1.5987,-.1021,-.0437;-.2973,-1.6096,.671;.3361,-2.3717,1.0918;-1.6563,-1.4829,.56;.2029,-.488,.097;-.7578,.3073,-.3517;-1.8701,-.2956,-.0709;-3.0496,-2.156,.8667;-3.3191,-.6631,.0748;-3.955,-1.229,.3527;1.6293,.8078,-.638;-3.4838,-2.1914,2.4275;-3.4075,-3.4679,-.0149;2.0305,.0824,.9395;2.1456,-.8952,-.5518;-3.3202,-.9864,3.0251;-4.7642,-2.5492,2.6541;-4.6884,-3.8804,.0757;-2.7115,-3.0648,3.1177;-2.6369,-4.5186,.3561;-3.17,-3.271,-1.3342; 0.000000 2.525520 0.000000 2.834519 1.076546 0.000000 3.586915 1.369408 2.245530 0.000000 1.454940 1.355660 2.134395 2.158914 0.000000 2.411479 2.220935 3.233733 2.200749 1.325402 0.000000 3.474297 2.179686 3.244928 1.361441 2.088715 1.296000 0.000000 5.162778 2.812856 3.400045 1.577513 3.735492 3.578423 2.394101 0.000000 4.951118 3.222229 4.161013 1.916348 3.526466 2.772040 1.501981 1.711282 0.000000 5.680732 3.691231 4.501746 2.321976 4.231197 3.616476 2.323273 1.394035 0.895440 0.000000 1.087171 3.356955 3.843615 4.180614 2.062466 2.455720 3.712808 5.739397 5.211395 6.026173 0.000000 6.025242 3.684760 4.050731 2.707262 4.682388 4.625853 3.527076 1.620488 2.810316 2.335178 6.673533 0.000000 6.032535 3.687424 4.054743 2.708797 4.682691 4.624581 3.525678 1.620574 2.807604 2.334016 6.636197 2.756967 0.000000 1.089609 2.890257 2.986050 4.023261 2.091723 3.080972 4.047090 5.551900 5.470122 6.155553 1.782089 6.147483 6.564094 0.000000 1.089213 2.823723 2.855764 4.004497 2.088256 3.148935 4.088645 5.531023 5.505446 6.176359 1.781639 6.499722 6.143619 1.786849 0.000000 5.864657 3.881703 4.361768 3.015204 4.608054 4.431922 3.487855 2.469818 2.967933 2.757452 6.413600 1.354930 3.925196 5.841350 6.532742 0.000000 7.331547 4.976732 5.337120 3.896235 5.954728 5.765836 4.569418 2.507750 3.506802 2.773741 7.936173 1.348571 3.131759 7.485449 7.794716 2.159882 0.000000 7.336002 4.979199 5.343601 3.895648 5.952612 5.759251 4.562327 2.506891 3.496486 2.764820 7.899444 3.136074 1.348708 7.848127 7.483880 4.352723 2.902725 0.000000 6.111455 3.732586 3.724634 3.187116 4.925301 5.217731 4.306266 2.450971 3.923818 3.544240 6.924214 1.354850 3.234231 6.093910 6.462486 2.167648 2.166599 3.718503 0.000000 6.132279 3.746276 3.740141 3.196625 4.937300 5.226934 4.313219 2.452049 3.925422 3.543837 6.896236 3.228616 1.354773 6.579742 6.068337 4.479581 3.699258 2.166749 3.121798 0.000000 5.869213 3.877304 4.357367 3.012761 4.601086 4.425891 3.484071 2.470133 2.967933 2.762571 6.336744 3.926164 1.354896 6.592428 5.874708 4.923975 4.355299 2.159783 4.480221 2.167425 0.000000 0.8315054 0.4125663 0.3330445 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 60 vectors produced by pass 0 Test12= 2.76D-14 1.52D-09 XBig12= 1.98D-01 9.73D-02. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 2.76D-14 1.52D-09 XBig12= 1.59D-02 2.59D-02. 60 vectors produced by pass 2 Test12= 2.76D-14 1.52D-09 XBig12= 4.86D-04 4.14D-03. 60 vectors produced by pass 3 Test12= 2.76D-14 1.52D-09 XBig12= 5.61D-06 5.31D-04. 60 vectors produced by pass 4 Test12= 2.76D-14 1.52D-09 XBig12= 5.27D-08 4.38D-05. 60 vectors produced by pass 5 Test12= 2.76D-14 1.52D-09 XBig12= 4.07D-10 2.53D-06. 60 vectors produced by pass 6 Test12= 2.76D-14 1.52D-09 XBig12= 2.53D-12 1.51D-07. 31 vectors produced by pass 7 Test12= 2.76D-14 1.52D-09 XBig12= 1.34D-14 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 451 with 66 vectors. 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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 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 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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 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|8 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|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|20 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2 1.10433 0.88493 0.17606 0.23061 0.23299 0.74057 0.44653 0.54702 0.55239 0.49167 0.12535 0.33018 0.34198 0.11017 -0.00401 0.00249 0.01781 0.00991 0.01219 0.00875 0.01537 0.01101 1.10438 0.88460 0.23889 0.20842 0.19406 0.75546 0.52981 0.48142 0.47797 0.48337 0.18432 0.16729 0.29656 0.10592 0.05533 0.03362 0.02812 0.00805 0.01455 0.01162 0.01751 0.02295 0.26759 0.47882 0.00508 -0.06100 0.00774 0.01067 0.00778 1.10444 0.88450 0.24491 0.20687 0.18559 0.75769 0.54142 0.49099 0.46527 0.48603 0.19089 0.19427 0.31305 0.18390 0.18620 0.08659 0.06195 0.00975 0.01285 0.01277 0.02365 0.01724 1.09540 0.89597 0.25340 0.25805 0.27587 0.87243 0.58912 0.59567 0.62858 0.60577 0.29504 0.32736 0.46718 -0.27688 -0.08550 -0.07303 -0.06123 0.00751 0.00941 0.00717 0.01406 0.01519 1.09593 0.89539 0.20975 0.28176 0.24274 0.93372 0.50736 0.63158 0.55911 0.81696 0.11705 0.31787 0.37585 -0.09253 0.15249 0.06841 0.02434 0.00722 0.01409 0.00778 0.00948 0.02158 1.09568 0.89563 0.27489 0.24700 0.23952 0.90128 0.62427 0.56833 0.55593 0.74611 0.35616 0.28476 0.42184 -0.36663 0.13328 -0.04984 -0.03344 0.00664 0.00821 0.00665 0.01356 0.01211 1.13216 0.85456 0.15942 0.14575 0.17822 0.65042 0.37441 0.35528 0.40526 0.17139 0.10471 0.16566 0.16330 -0.22788 -0.03610 -0.09636 -0.03189 0.02535 0.02181 0.02461 0.01668 0.02607 0.19004 0.41323 0.06086 -0.01027 0.02351 0.01692 0.00598 0.25923 0.56726 0.03336 0.08322 0.01066 0.00491 0.00255 0.26932 0.46794 0.01640 0.00336 0.00297 0.01139 0.00778 1.10530 0.88463 0.15817 0.15214 0.23174 0.80248 0.42313 0.41341 0.55494 0.27475 0.10959 0.10044 0.21151 0.20877 0.04411 0.06596 0.01706 0.04210 0.04171 0.04769 0.06433 0.05875 1.10530 0.88463 0.15646 0.20820 0.17738 0.80248 0.41998 0.51220 0.45926 0.27491 0.10762 0.17836 0.13591 0.20747 0.04525 0.02889 0.05319 0.06054 0.04692 0.04293 0.05021 0.05397 0.27048 0.47383 0.02374 -0.00731 0.00478 0.00534 0.01188 0.27045 0.47494 0.03115 -0.00543 0.00582 0.00908 0.00717 1.07787 0.91680 0.42325 0.34640 0.40564 1.08634 0.83422 0.71540 0.80607 0.89588 0.62701 0.45677 0.58963 -0.11275 0.00652 -0.00042 -0.01189 0.00068 0.00023 0.00177 0.00159 0.00081 1.07787 0.91681 0.33404 0.41691 0.42433 1.08705 0.69620 0.82520 0.83597 0.89153 0.42914 0.61059 0.62184 -0.10490 -0.00869 0.00950 0.00105 0.00079 0.00114 0.00014 0.00190 0.00129 1.07787 0.91681 0.33423 0.41543 0.42562 1.08707 0.69655 0.82254 0.83828 0.89138 0.42903 0.60569 0.62684 -0.10422 -0.00702 -0.00138 0.01065 0.00080 0.00094 0.00013 0.00191 0.00147 1.07787 0.91681 0.39303 0.38344 0.39847 1.08713 0.78767 0.77277 0.79473 0.89317 0.55937 0.53940 0.57348 -0.10174 0.00714 0.00693 -0.00750 0.00071 0.00100 0.00124 0.00070 0.00146 1.07787 0.91681 0.39291 0.36331 0.41871 1.08710 0.78744 0.74025 0.82747 0.89340 0.55971 0.50000 0.61259 -0.10244 0.00620 -0.01429 0.01412 0.00068 0.00053 0.00093 0.00104 0.00193 1.07787 0.91680 0.42160 0.42474 0.32896 1.08633 0.83170 0.83654 0.68745 0.89594 0.62338 0.62529 0.42471 -0.11269 0.00671 0.00446 -0.01714 0.00273 0.00106 0.00115 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 C C H C N N N B H H H C C H H F F F F F F -0.388292 -0.304229 0.283317 -0.660824 0.283446 -0.197927 0.058069 0.417165 0.299728 0.038825 0.220842 -0.012719 -0.012079 0.217258 0.206823 -0.067838 -0.069688 -0.070594 -0.087267 -0.086275 -0.067740 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 54 55 56 57 58 59 60 61 62 63 O O O O O V V V V V -0.443188 -0.437586 -0.414191 -0.408829 -0.371014 0.025375 0.034384 0.040479 0.058232 0.062039 2.487218 2.168038 2.084486 1.728232 1.569561 1.773200 0.260436 1.079612 0.157658 0.770832 9.794569025434D+02 6.9996 2.8249 -1.2284 7.6474 -94.2164 -102.3945 -94.9269 -18.5261 8.5338 3.5732 2.9628 -5.2153 2.2524 -18.5261 8.5338 3.5732 619.0210 557.9157 -221.9579 261.8657 230.3907 -99.2442 224.7093 183.3621 -73.7699 -18.8411 -4429.0251 -3266.5425 -1286.0327 -1806.8664 790.8830 -1785.8262 455.3477 738.5932 479.5359 -1462.2564 -1026.6569 -751.6255 214.9636 261.3870 -581.0036 0 -982.2547797 6.557E-9 5.326E-6 2.2027967,-3.877411,1.6746142,-13.7737097,6.3446981,2.6565639 C01 [X(C5H6B1F6N3)] 2.7538523 1.1113951 -0.4832722 -0.000000215 0.000000469 0.000005294 -0.000000955 0.000003433 0.000003963 -0.000000008 0.000000950 0.000001213 -0.000008520 0.000005193 0.000001015 0.000001607 -0.000000262 -0.000003724 0.000000586 -0.000000452 -0.000001440 0.000013541 0.000005042 -0.000009522 -0.000010334 -0.000022168 0.000000678 -0.000013128 -0.000008504 0.000004505 0.000013350 0.000009436 0.000003165 -0.000000334 -0.000000657 -0.000000050 -0.000000723 0.000007181 -0.000000653 0.000002957 0.000004351 -0.000005555 -0.000000481 0.000001428 0.000000428 0.000000867 0.000000882 0.000000081 -0.000001943 0.000000281 -0.000000921 0.000000950 -0.000002789 -0.000003232 0.000001678 -0.000000758 0.000002917 -0.000000578 0.000000045 -0.000001273 0.000000361 -0.000000902 0.000002611 0.000001322 -0.000002199 0.000000500 226.87501919999994 AuxInfo=1/0/N:1,2,4,12,13,8,16,17,19,18,20,21,7,6,5;9/E:(4,5)(7,8,9,10,11,12);/CRV:2.3,3.3,6.4,13.2,14.2;/rA:21nCC3HC3NN2N2B4H0HHCCHHFFFFFF/rB:;s2;s2;s1s2;s5;s4s6;s4;;s8;s1;s8;s8;s1;s1;s12;s12;s13;s12;s13;s13;/rC:1.5987,-.1021,-.0437;-.2973,-1.6096,.671;.3361,-2.3717,1.0918;-1.6563,-1.4829,.56;.2029,-.488,.097;-.7578,.3073,-.3517;-1.8701,-.2956,-.0709;-3.0496,-2.156,.8667;-3.3191,-.6631,.0748;-3.955,-1.229,.3527;1.6293,.8078,-.638;-3.4838,-2.1914,2.4275;-3.4075,-3.4679,-.0149;2.0305,.0823,.9395;2.1456,-.8952,-.5518;-3.3202,-.9864,3.0251;-4.7642,-2.5492,2.6541;-4.6884,-3.8804,.0757;-2.7115,-3.0648,3.1177;-2.6369,-4.5186,.3561;-3.17,-3.271,-1.3342; Gaussian 16 GINC-IRENE3526 ZOUBRITL MeQHBC2F6 TS1 ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.87501919999994 AuxInfo=1/0/N:1,2,4,12,13,8,16,17,19,18,20,21,7,6,5;9/E:(4,5)(7,8,9,10,11,12);/CRV:2.3,3.3,6.4,13.2,14.2;/rA:21nCC3HC3NN2N2B4H0HHCCHHFFFFFF/rB:;s2;s2;s1s2;s5;s4s6;s4;;s8;s1;s8;s8;s1;s1;s12;s12;s13;s12;s13;s13;/rC:1.5987,-.1021,-.0437;-.2973,-1.6096,.671;.3361,-2.3717,1.0918;-1.6563,-1.4829,.56;.2029,-.488,.097;-.7578,.3073,-.3517;-1.8701,-.2956,-.0709;-3.0496,-2.156,.8667;-3.3191,-.6631,.0748;-3.955,-1.229,.3527;1.6293,.8078,-.638;-3.4838,-2.1914,2.4275;-3.4075,-3.4679,-.0149;2.0305,.0824,.9395;2.1456,-.8952,-.5518;-3.3202,-.9864,3.0251;-4.7642,-2.5492,2.6541;-4.6884,-3.8804,.0757;-2.7115,-3.0648,3.1177;-2.6369,-4.5186,.3561;-3.17,-3.271,-1.3342; MeQHBC2F6 TS1 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 1 1 1 1 2 2 2 4 4 5 6 8 8 8 9 12 12 12 13 13 13 5 11 14 15 3 4 5 7 8 6 7 10 12 13 10 16 17 19 18 20 21 1.4549 1.0872 1.0896 1.0892 1.0765 1.3694 1.3557 1.3614 1.5775 1.3254 1.296 1.394 1.6205 1.6206 0.8954 1.3549 1.3486 1.3549 1.3487 1.3548 1.3549 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 11 11 14 3 3 4 2 2 7 1 1 2 5 4 4 4 4 10 10 12 8 8 8 8 16 16 17 8 8 8 18 18 20 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 8 8 8 8 8 8 10 12 12 12 12 12 12 13 13 13 13 13 13 11 14 15 14 15 15 4 5 5 7 8 8 2 6 6 7 6 10 12 13 12 13 13 9 16 17 19 17 19 19 18 20 21 20 21 21 107.5699 109.7461 109.492 109.906 109.8944 110.1894 132.9291 122.2809 104.79 105.9113 145.2126 108.8761 127.9065 120.2286 111.8603 105.6444 111.794 102.6033 115.6699 115.7684 101.28 101.2056 116.562 94.2115 111.904 114.9574 110.6099 106.054 106.2478 106.5332 114.8817 110.6827 111.9226 106.5405 106.0413 106.2384 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 14 14 15 15 3 3 5 5 3 3 4 4 2 8 2 2 2 7 7 7 1 2 5 4 12 13 4 4 4 10 10 10 13 13 13 4 4 4 10 10 10 12 12 12 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 8 8 8 8 8 8 6 6 7 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 6 10 12 13 10 12 13 7 7 4 9 9 9 16 17 19 16 17 19 16 17 19 18 20 21 18 20 21 18 20 21 174.5689 -6.2893 -65.8858 113.256 55.181 -125.6772 -179.9701 -0.0589 -0.0362 179.875 -0.805 179.994 179.2523 0.0513 0.0109 -179.9356 179.9573 70.6981 -70.8315 -0.1329 -109.3921 109.0783 -179.3153 -0.0449 0.0201 0.1557 119.972 -119.7398 47.7698 168.8266 -70.4849 -62.2732 58.7837 179.4721 -171.0121 -49.9553 70.7331 -168.1209 71.1796 -47.1232 -58.0833 -178.7827 62.9144 50.6992 -70.0003 171.6969 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.11482 0.00028 0.00084 0.00243 0.00436 0.00552 0.01018 0.01614 0.02045 0.02518 0.04674 0.05232 0.05483 0.05954 0.06024 0.06274 0.06660 0.07755 0.08094 0.08160 0.09396 0.10008 0.10222 0.11921 0.13523 0.15004 0.16547 0.18119 0.19827 0.19835 0.20158 0.20694 0.21161 0.21554 0.22300 0.22727 0.26498 0.28860 0.31021 0.31946 0.31991 0.32766 0.32833 0.34709 0.34851 0.34914 0.35709 0.36730 0.37676 0.38118 0.40968 0.43630 0.48020 0.51162 0.51506 0.58138 0.60762 R15 A11 A12 A24 A18 1 0.68108 0.33888 -0.30479 0.26921 -0.21800 R12 D43 D32 D34 D42 Angle between quadratic step and forces= 81.54 degrees. 1 2 0.00029741 0.00000006 0.00000006 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.74944 2.05446 2.05906 2.05831 2.03438 2.58781 2.56183 2.57275 2.98107 2.50465 2.44909 2.63434 3.06228 3.06244 1.69214 2.56045 2.54843 2.56030 2.54869 2.56015 2.56038 1.87745 1.91543 1.91100 1.91822 1.91802 1.92317 2.32005 2.13420 1.82893 1.84850 2.53444 1.90025 2.23239 2.09838 1.95233 1.84384 1.95117 1.79077 2.01882 2.02054 1.76767 1.76637 2.03439 1.64430 1.95309 2.00638 1.93051 1.85099 1.85437 1.85936 2.00506 1.93178 1.95342 1.85948 1.85077 1.85421 3.04680 -0.10977 -1.14992 1.97669 0.96309 -2.19348 -3.14107 -0.00103 -0.00063 3.13941 -0.01405 3.14149 3.12854 0.00089 0.00019 -3.14047 3.14085 1.23391 -1.23624 -0.00232 -1.90925 1.90378 -3.12964 -0.00078 0.00035 0.00272 2.09391 -2.08985 0.83374 2.94658 -1.23019 -1.08687 1.02597 3.13238 -2.98472 -0.87188 1.23453 -2.93426 1.24232 -0.82246 -1.01375 -3.12035 1.09806 0.88487 -1.22174 2.99668 -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 -0.00002 -0.00000 -0.00000 -0.00000 -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 -0.00002 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00000 -0.00000 -0.00008 -0.00002 -0.00003 0.00007 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00013 -0.00002 0.00000 -0.00001 0.00015 0.00001 0.00020 0.00002 0.00001 -0.00003 0.00002 -0.00000 -0.00001 -0.00004 0.00000 0.00004 -0.00001 0.00001 0.00000 0.00040 0.00034 0.00039 0.00034 0.00041 0.00036 -0.00000 -0.00001 -0.00002 -0.00003 -0.00004 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00053 -0.00043 -0.00043 -0.00054 -0.00044 -0.00043 0.00003 -0.00002 0.00001 0.00051 0.00044 0.00050 0.00050 0.00054 0.00051 0.00066 0.00071 0.00067 0.00049 0.00053 0.00050 0.00021 0.00025 0.00022 0.00015 0.00019 0.00016 0.00023 0.00027 0.00024 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00000 -0.00000 -0.00008 -0.00002 -0.00003 0.00007 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00013 -0.00002 0.00000 -0.00001 0.00015 0.00001 0.00020 0.00002 0.00001 -0.00003 0.00002 -0.00000 -0.00001 -0.00004 0.00000 0.00004 -0.00001 0.00001 0.00000 0.00040 0.00034 0.00039 0.00034 0.00041 0.00036 -0.00000 -0.00001 -0.00002 -0.00003 -0.00004 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00053 -0.00043 -0.00043 -0.00054 -0.00044 -0.00043 0.00003 -0.00002 0.00001 0.00051 0.00044 0.00050 0.00050 0.00054 0.00051 0.00066 0.00071 0.00067 0.00049 0.00053 0.00050 0.00021 0.00025 0.00022 0.00015 0.00019 0.00016 0.00023 0.00027 0.00024 2.74944 2.05445 2.05906 2.05832 2.03438 2.58781 2.56183 2.57275 2.98110 2.50465 2.44908 2.63427 3.06226 3.06242 1.69220 2.56044 2.54842 2.56031 2.54869 2.56016 2.56037 1.87744 1.91543 1.91101 1.91822 1.91801 1.92318 2.32005 2.13420 1.82894 1.84848 2.53443 1.90027 2.23239 2.09839 1.95233 1.84383 1.95120 1.79064 2.01880 2.02054 1.76766 1.76652 2.03440 1.64450 1.95311 2.00639 1.93047 1.85101 1.85437 1.85934 2.00503 1.93178 1.95346 1.85947 1.85078 1.85421 3.04720 -0.10943 -1.14953 1.97703 0.96350 -2.19313 -3.14107 -0.00104 -0.00065 3.13939 -0.01409 3.14150 3.12852 0.00092 0.00020 -3.14046 3.14032 1.23348 -1.23667 -0.00286 -1.90969 1.90334 -3.12962 -0.00081 0.00036 0.00323 2.09434 -2.08935 0.83424 2.94712 -1.22969 -1.08621 1.02668 3.13305 -2.98424 -0.87135 1.23502 -2.93405 1.24257 -0.82224 -1.01360 -3.12016 1.09822 0.88510 -1.22147 2.99692 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.001380 0.000297 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.148048e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 2 2 2 4 4 5 6 8 8 8 9 12 12 12 13 13 13 5 11 14 15 3 4 5 7 8 6 7 10 12 13 10 16 17 19 18 20 21 1.4549 1.0872 1.0896 1.0892 1.0765 1.3694 1.3557 1.3614 1.5775 1.3254 1.296 1.394 1.6205 1.6206 0.8954 1.3549 1.3486 1.3549 1.3487 1.3548 1.3549 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 11 11 14 3 3 4 2 2 7 1 1 2 5 4 4 4 4 10 10 12 8 8 8 8 16 16 17 8 8 8 18 18 20 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 8 8 8 8 8 8 10 12 12 12 12 12 12 13 13 13 13 13 13 11 14 15 14 15 15 4 5 5 7 8 8 2 6 6 7 6 10 12 13 12 13 13 9 16 17 19 17 19 19 18 20 21 20 21 21 107.5699 109.7461 109.492 109.906 109.8944 110.1894 132.9291 122.2809 104.79 105.9113 145.2126 108.8761 127.9065 120.2286 111.8603 105.6444 111.794 102.6033 115.6699 115.7684 101.28 101.2056 116.562 94.2115 111.904 114.9574 110.6099 106.054 106.2478 106.5332 114.8817 110.6827 111.9226 106.5405 106.0413 106.2384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 14 14 15 15 3 3 5 5 3 3 4 4 2 8 2 2 2 7 7 7 1 2 5 4 12 13 4 4 4 10 10 10 13 13 13 4 4 4 10 10 10 12 12 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 8 8 8 8 8 8 6 6 7 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 6 10 12 13 10 12 13 7 7 4 9 9 9 16 17 19 16 17 19 16 17 19 18 20 21 18 20 21 18 20 174.5689 -6.2893 -65.8858 113.256 55.181 -125.6772 -179.9701 -0.0589 -0.0362 179.875 -0.805 179.994 179.2523 0.0513 0.0109 -179.9356 179.9573 70.6981 -70.8315 -0.1329 -109.3921 109.0783 -179.3153 -0.0449 0.0201 0.1557 119.972 -119.7398 47.7698 168.8266 -70.4849 -62.2732 58.7837 179.4721 -171.0121 -49.9553 70.7331 -168.1209 71.1796 -47.1232 -58.0833 -178.7827 62.9144 50.6992 -70.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2.525520 0.000000 2.834519 1.076546 0.000000 3.586915 1.369408 2.245530 0.000000 1.454940 1.355660 2.134395 2.158914 0.000000 2.411479 2.220935 3.233733 2.200749 1.325402 0.000000 3.474297 2.179686 3.244928 1.361441 2.088715 1.296000 0.000000 5.162778 2.812856 3.400045 1.577513 3.735492 3.578423 2.394101 0.000000 4.951118 3.222229 4.161013 1.916348 3.526466 2.772040 1.501981 1.711282 0.000000 5.680732 3.691231 4.501746 2.321976 4.231197 3.616476 2.323273 1.394035 0.895440 0.000000 1.087171 3.356955 3.843615 4.180614 2.062466 2.455720 3.712808 5.739397 5.211395 6.026173 0.000000 6.025242 3.684760 4.050731 2.707262 4.682388 4.625853 3.527076 1.620488 2.810316 2.335178 6.673533 0.000000 6.032535 3.687424 4.054743 2.708797 4.682691 4.624581 3.525678 1.620574 2.807604 2.334016 6.636197 2.756967 0.000000 1.089609 2.890257 2.986050 4.023261 2.091723 3.080972 4.047090 5.551900 5.470122 6.155553 1.782089 6.147483 6.564094 0.000000 1.089213 2.823723 2.855764 4.004497 2.088256 3.148935 4.088645 5.531023 5.505446 6.176359 1.781639 6.499722 6.143619 1.786849 0.000000 5.864657 3.881703 4.361768 3.015204 4.608054 4.431922 3.487855 2.469818 2.967933 2.757452 6.413600 1.354930 3.925196 5.841350 6.532742 0.000000 7.331547 4.976732 5.337120 3.896235 5.954728 5.765836 4.569418 2.507750 3.506802 2.773741 7.936173 1.348571 3.131759 7.485449 7.794716 2.159882 0.000000 7.336002 4.979199 5.343601 3.895648 5.952612 5.759251 4.562327 2.506891 3.496486 2.764820 7.899444 3.136074 1.348708 7.848127 7.483880 4.352723 2.902725 0.000000 6.111455 3.732586 3.724634 3.187116 4.925301 5.217731 4.306266 2.450971 3.923818 3.544240 6.924214 1.354850 3.234231 6.093910 6.462486 2.167648 2.166599 3.718503 0.000000 6.132279 3.746276 3.740141 3.196625 4.937300 5.226934 4.313219 2.452049 3.925422 3.543837 6.896236 3.228616 1.354773 6.579742 6.068337 4.479581 3.699258 2.166749 3.121798 0.000000 5.869213 3.877304 4.357367 3.012761 4.601086 4.425891 3.484071 2.470133 2.967933 2.762571 6.336744 3.926164 1.354896 6.592428 5.874708 4.923975 4.355299 2.159783 4.480221 2.167425 0.000000 0.8315054 0.4125663 0.3330445 1 -982.254779657 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 2.76D-14 1.52D-09 XBig12= 4.63D+01 2.51D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.76D-14 1.52D-09 XBig12= 8.05D+00 5.18D-01. 63 vectors produced by pass 2 Test12= 2.76D-14 1.52D-09 XBig12= 1.72D-01 5.63D-02. 63 vectors produced by pass 3 Test12= 2.76D-14 1.52D-09 XBig12= 2.31D-03 6.84D-03. 63 vectors produced by pass 4 Test12= 2.76D-14 1.52D-09 XBig12= 4.46D-05 9.28D-04. 63 vectors produced by pass 5 Test12= 2.76D-14 1.52D-09 XBig12= 3.62D-07 7.34D-05. 62 vectors produced by pass 6 Test12= 2.76D-14 1.52D-09 XBig12= 2.27D-09 4.11D-06. 27 vectors produced by pass 7 Test12= 2.76D-14 1.52D-09 XBig12= 1.26D-11 3.39D-07. 3 vectors produced by pass 8 Test12= 2.76D-14 1.52D-09 XBig12= 6.70D-14 2.09D-08. 2 vectors produced by pass 9 Test12= 2.76D-14 1.52D-09 XBig12= 3.39D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 5.13D-15 Solved reduced A of dimension 472 with 66 vectors. Isotropic polarizability for W= 0.000000 108.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 54 55 56 57 58 59 60 61 62 63 O O O O O V V V V V -0.443188 -0.437586 -0.414191 -0.408829 -0.371014 0.025375 0.034384 0.040479 0.058232 0.062039 2.487218 2.168038 2.084486 1.728232 1.569561 1.773200 0.260436 1.079612 0.157658 0.770833 9.794569044446D+02 PT54167.800S Fri Mar 5 16:03:51 2021 -24.83879 -14.56594 -14.52937 -14.50502 -10.52162 -10.52160 -10.35938 -10.35292 -10.33259 -6.89356 -1.42062 -1.41843 -1.33140 -1.32983 -1.32937 -1.32848 -1.25442 -1.06130 -0.95415 -0.87794 -0.83291 -0.80278 -0.77848 -0.73187 -0.72331 -0.68927 -0.68654 -0.68373 -0.68156 -0.66116 -0.65740 -0.62113 -0.61444 -0.56989 -0.56584 -0.56404 -0.56182 -0.55984 -0.54182 -0.53826 -0.52875 -0.52647 -0.51890 -0.51586 -0.50480 -0.50349 -0.50043 -0.48678 -0.44319 -0.43759 -0.41419 -0.40883 -0.37101 0.02538 0.03438 0.04048 0.05823 0.06204 0.06321 0.07598 0.07707 0.08165 0.08456 0.09049 0.11075 0.11791 0.12319 0.12393 0.13457 0.14260 0.14414 0.15090 0.15735 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0.02535 0.02181 0.02461 0.01668 0.02607 0.19004 0.41323 0.06086 -0.01027 0.02351 0.01692 0.00598 0.25923 0.56726 0.03336 0.08322 0.01066 0.00491 0.00255 0.26932 0.46794 0.01640 0.00336 0.00297 0.01139 0.00778 1.10530 0.88463 0.15817 0.15214 0.23174 0.80248 0.42313 0.41341 0.55494 0.27475 0.10959 0.10044 0.21151 0.20877 0.04411 0.06596 0.01706 0.04210 0.04171 0.04769 0.06433 0.05875 1.10530 0.88463 0.15646 0.20820 0.17738 0.80248 0.41998 0.51220 0.45926 0.27491 0.10762 0.17836 0.13591 0.20747 0.04525 0.02889 0.05319 0.06054 0.04692 0.04293 0.05021 0.05397 0.27048 0.47383 0.02374 -0.00731 0.00478 0.00534 0.01188 0.27045 0.47494 0.03115 -0.00543 0.00582 0.00908 0.00717 1.07787 0.91680 0.42325 0.34640 0.40564 1.08634 0.83422 0.71540 0.80607 0.89588 0.62701 0.45677 0.58963 -0.11275 0.00652 -0.00042 -0.01189 0.00068 0.00023 0.00177 0.00159 0.00081 1.07787 0.91681 0.33404 0.41691 0.42433 1.08705 0.69620 0.82520 0.83597 0.89153 0.42914 0.61059 0.62184 -0.10490 -0.00869 0.00950 0.00105 0.00079 0.00114 0.00014 0.00190 0.00129 1.07787 0.91681 0.33423 0.41543 0.42562 1.08707 0.69655 0.82254 0.83828 0.89138 0.42903 0.60569 0.62684 -0.10422 -0.00702 -0.00138 0.01065 0.00080 0.00094 0.00013 0.00191 0.00147 1.07787 0.91681 0.39303 0.38344 0.39847 1.08713 0.78767 0.77277 0.79473 0.89317 0.55937 0.53940 0.57348 -0.10174 0.00714 0.00693 -0.00750 0.00071 0.00100 0.00124 0.00070 0.00146 1.07787 0.91681 0.39291 0.36331 0.41871 1.08710 0.78744 0.74025 0.82747 0.89340 0.55971 0.50000 0.61259 -0.10244 0.00620 -0.01429 0.01412 0.00068 0.00053 0.00093 0.00104 0.00193 1.07787 0.91680 0.42160 0.42474 0.32896 1.08633 0.83170 0.83654 0.68745 0.89594 0.62338 0.62529 0.42471 -0.11269 0.00671 0.00446 -0.01714 0.00273 0.00106 0.00115 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 C C H C N N N B H H H C C H H F F F F F F -0.388293 -0.304229 0.283317 -0.660825 0.283446 -0.197927 0.058069 0.417165 0.299728 0.038825 0.220842 -0.012719 -0.012078 0.217258 0.206823 -0.067838 -0.069688 -0.070594 -0.087267 -0.086275 -0.067740 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 12 13 16 17 18 19 20 21 C C C N N N B C C F F F F F F 0.256631 -0.020912 -0.660825 0.283446 -0.197927 0.357797 0.455990 -0.012719 -0.012078 -0.067838 -0.069688 -0.070594 -0.087267 -0.086275 -0.067740 0.00000 129.877 14.638 106.476 -5.829 -12.736 87.728 120.807 4.300 110.222 -0.781 -15.776 88.110 -780.8552 -7.7519 -0.0008 -0.0006 0.0005 5.6454 9.3607 26.0290 44.0555 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -780.8551 25.7818 44.0424 48.4541 66.1386 80.0867 106.4988 115.9200 181.8140 251.3346 258.3735 264.5921 276.6786 314.9753 344.1577 424.2020 519.9391 523.0623 525.9377 534.1801 621.1012 662.4921 697.0590 713.8863 714.8677 741.8230 770.5205 846.5281 916.9841 932.1875 1004.7382 1061.6382 1076.1435 1078.7989 1084.6944 1097.9710 1099.3710 1134.2923 1156.7452 1165.2419 1185.8707 1301.4326 1313.8486 1324.8081 1339.2847 1391.5482 1455.4643 1488.2160 1490.5862 1517.0752 1622.7104 1709.8053 2434.7844 3083.7140 3170.3945 3197.9484 3302.0160 1.1521 18.8513 14.7108 6.6855 1.0434 6.5340 12.4042 9.6876 4.0555 13.0738 5.9281 11.3830 9.9245 10.7650 8.6110 3.8982 12.0934 17.5936 8.1213 15.9205 2.2133 3.3378 5.7742 9.5713 3.1354 6.1557 5.9495 1.4386 8.9967 7.0421 1.0485 2.4071 1.7915 10.8363 4.6265 10.2500 5.6947 8.8398 1.3378 1.9602 1.6905 6.8123 6.5763 11.3276 6.4778 4.8883 1.3802 1.1272 1.7673 1.4599 5.6379 1.0765 1.0279 1.0328 1.1071 1.1055 1.1026 0.4139 0.0074 0.0168 0.0092 0.0027 0.0247 0.0829 0.0767 0.0790 0.4866 0.2332 0.4695 0.4476 0.6292 0.6009 0.4133 1.9262 2.8360 1.3236 2.6766 0.5031 0.8631 1.6530 2.8740 0.9440 1.9959 2.0811 0.6074 4.4571 3.6054 0.6236 1.5984 1.2224 7.4304 3.2071 7.2804 4.0552 6.7011 1.0547 1.5682 1.4007 6.7980 6.6884 11.7137 6.8458 5.5771 1.7226 1.4709 2.3135 1.9797 8.7468 1.8542 3.5901 5.7867 6.5564 6.6614 7.0831 1737.3869 0.0085 0.3298 1.5379 0.0695 9.1582 4.4624 2.1266 0.7450 0.0169 2.7117 0.2815 8.1666 3.1756 1.3708 8.6247 9.8369 2.1029 5.5574 0.3712 57.3940 8.5736 0.3554 17.7091 2.0908 5.0396 65.1252 31.9757 145.6363 147.3282 0.1866 97.2651 9.7243 84.5481 91.2525 30.6681 246.9208 503.8393 4.7139 113.1147 172.5010 110.5150 7.3565 190.7250 11.4482 5.1579 5.2602 18.2935 14.2761 8.6037 7.2556 140.2005 1241.0841 18.9775 4.4264 0.3554 6.0420 -0.01 0.01 -0.00 0.01 0.00 -0.00 0.02 0.01 -0.01 0.01 -0.04 0.02 -0.02 0.01 -0.01 -0.02 0.01 -0.01 -0.01 -0.06 0.03 -0.05 0.03 -0.02 0.65 0.54 -0.27 0.42 0.13 -0.06 0.01 0.01 -0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.02 -0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.02 -0.00 0.00 0.01 0.00 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