Gaussian 16 GINC-IRENE3258 ZOUBRITL MeQHBF2_ESP ES64L-G16RevC.01 9-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=(CalcFC,maxstep=1) wb97xd/genECP scrf=(solvent=toluene,pcm)nosymm pop=(regular,orbitals=20,CHelpG) optcyc=300 scfcyc=300 126.86000639999999 0 1 AuxInfo=1/0/N:10,1,3,7,8,9,6,5,4/E:(5,6)/CRV:2.3,3.3,7.2,8.2/rA:13nC3HC3NN2N2BFFCHHH/rB:s1;s1;s1;s4;s3s5;s3;s7;s7;s4;s10;s10;s10;/rC:2.6574,1.6634,1.1488;2.7136,2.1914,2.0865;3.1408,.4346,.7448;2.0332,2.1603,.0733;2.1134,1.2979,-.9594;2.7727,.2666,-.5648;3.9399,-.6003,1.5457;4.2626,-.3675,2.8178;4.3416,-1.7508,1.0289;1.3372,3.4253,-.0792;.9575,3.4672,-1.0977;.5066,3.4811,.6241;2.0257,4.253,.0895; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBF2_ESP.log nprocshared=64 mem=30GB chk=MeQHBF2_ESP.chk # opt=(CalcFC,maxstep=1) wb97xd/genECP scrf=(solvent=toluene,pcm) nosy 1/6=300,8=1,10=4,18=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=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 1/6=300,8=1,10=4,18=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=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 MeQHBF2_ESP Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 3 3 4 4 5 7 7 10 10 10 2 3 4 6 7 5 10 6 8 9 11 12 13 1.0776 1.3808 1.3392 1.3707 1.5333 1.3478 1.4519 1.286 1.3328 1.3237 1.0877 1.0898 1.0898 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 6 1 1 5 4 3 3 3 8 4 4 4 11 11 12 1 1 1 3 3 3 4 4 4 5 6 7 7 7 10 10 10 10 10 10 3 4 4 6 7 7 5 10 10 6 5 8 9 9 11 12 13 12 13 13 132.2525 122.77 104.9775 107.1342 129.0673 123.7984 110.4936 129.1358 120.3706 107.9721 109.4226 120.4507 122.7431 116.8063 107.4098 110.0081 110.0385 109.646 109.6519 110.0445 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 10 1 1 1 5 5 5 4 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 10 10 10 10 10 10 6 6 7 6 7 5 10 5 10 5 5 8 9 8 9 6 6 11 12 13 11 12 13 3 179.9646 0.0846 -0.0042 -179.8842 -179.9799 -0.0458 -0.0073 179.9267 0.0149 179.9028 -0.1468 179.8544 179.9912 -0.0076 0.0169 -179.9238 -179.6853 -60.3998 61.005 0.2431 119.5286 -119.0666 -0.0193 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.00493 0.00957 0.01010 0.01748 0.05446 0.05892 0.06061 0.06314 0.07293 0.08570 0.10038 0.12474 0.14261 0.14614 0.17108 0.18445 0.19339 0.21433 0.27635 0.29629 0.34077 0.34394 0.34734 0.35440 0.37748 0.37812 0.39138 0.43179 0.44104 0.47876 0.54556 0.59708 -6.71489539e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2.03637 2.60987 2.53035 2.59022 2.89697 2.54566 2.74375 2.43085 2.51878 2.50138 2.05572 2.06053 2.05734 2.30847 2.14273 1.83198 1.86947 2.25310 2.16060 1.92923 2.25481 2.09832 1.88422 1.90988 2.10243 2.14210 2.03865 1.88599 1.92326 1.90559 1.91448 1.91516 1.91904 -3.13858 -0.00282 -0.00149 3.13427 3.14069 -0.04531 0.00306 3.10025 -0.00063 -3.13677 0.00484 -3.13710 3.13972 -0.00222 -0.00356 -3.10532 2.68876 -1.50283 0.60656 -0.50096 1.59064 -2.58316 0.00250 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00002 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 -0.00001 -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 0.00003 0.00000 -0.00004 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00009 0.00000 -0.00008 -0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00007 -0.00110 -0.00107 -0.00110 -0.00119 -0.00116 -0.00120 0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00003 0.00001 0.00002 -0.00003 -0.00001 0.00004 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00009 -0.00003 -0.00003 0.00014 0.00005 -0.00003 0.00007 0.00023 0.00004 0.00020 -0.00005 -0.00011 -0.00003 -0.00008 -0.00005 -0.00019 0.00014 0.00006 0.00032 0.00024 0.00000 0.00005 0.00000 0.00009 0.00001 -0.00006 0.00004 -0.00004 0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00003 -0.00001 0.00004 -0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00006 -0.00002 -0.00007 0.00014 0.00005 -0.00004 0.00008 0.00023 0.00004 0.00020 -0.00006 -0.00020 -0.00002 -0.00017 -0.00005 -0.00019 0.00016 0.00008 0.00034 0.00025 -0.00001 0.00012 -0.00110 -0.00097 -0.00109 -0.00125 -0.00113 -0.00124 0.00003 2.03637 2.60987 2.53034 2.59023 2.89696 2.54566 2.74377 2.43084 2.51877 2.50138 2.05571 2.06053 2.05733 2.30844 2.14274 1.83200 1.86944 2.25309 2.16064 1.92922 2.25481 2.09831 1.88421 1.90989 2.10242 2.14211 2.03866 1.88593 1.92324 1.90552 1.91463 1.91522 1.91899 -3.13850 -0.00259 -0.00145 3.13446 3.14063 -0.04551 0.00303 3.10008 -0.00068 -3.13696 0.00501 -3.13703 3.14006 -0.00197 -0.00356 -3.10520 2.68766 -1.50381 0.60547 -0.50221 1.58951 -2.58440 0.00254 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.001463 0.000446 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.639591e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 3 3 4 4 5 7 7 10 10 10 2 3 4 6 7 5 10 6 8 9 11 12 13 1.0776 1.3811 1.339 1.3707 1.533 1.3471 1.4519 1.2863 1.3329 1.3237 1.0878 1.0904 1.0887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 1 1 5 4 3 3 3 8 4 4 4 11 11 12 1 1 1 3 3 3 4 4 4 5 6 7 7 7 10 10 10 10 10 10 3 4 4 6 7 7 5 10 10 6 5 8 9 9 11 12 13 12 13 13 132.2656 122.7692 104.9647 107.1127 129.0931 123.7933 110.5365 129.1912 120.2248 107.9577 109.428 120.4605 122.7336 116.8059 108.0592 110.1948 109.1821 109.6918 109.7309 109.9527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 10 1 1 1 5 5 5 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 10 10 10 10 10 10 6 7 6 7 5 10 5 10 5 5 8 9 8 9 6 6 11 12 13 11 12 13 -179.8273 -0.1618 -0.0853 179.5802 179.948 -2.596 0.1751 177.6311 -0.036 -179.7237 0.2775 -179.7428 179.8928 -0.1275 -0.2037 -177.922 154.0547 -86.106 34.7533 -28.7026 91.1367 -148.0039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 No pseudopotential on this center. 9 9 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 126.86000639999999 AuxInfo=1/0/N:10,1,3,7,8,9,6,5,4/E:(5,6)/CRV:2.3,3.3,7.2,8.2/rA:13nC3HC3NN2N2BFFCHHH/rB:s1;s1;s1;s4;s3s5;s3;s7;s7;s4;s10;s10;s10;/rC:2.6574,1.6633,1.1488;2.7136,2.1914,2.0865;3.1408,.4346,.7448;2.0332,2.1603,.0733;2.1134,1.2979,-.9594;2.7727,.2666,-.5648;3.9399,-.6003,1.5457;4.2626,-.3675,2.8178;4.3416,-1.7508,1.0289;1.3372,3.4253,-.0792;.9575,3.4672,-1.0977;.5066,3.4811,.6241;2.0257,4.253,.0895; 0.000000 1.077600 0.000000 1.380785 2.251391 0.000000 1.339175 2.125280 2.157712 0.000000 2.207698 3.230448 2.169080 1.347840 0.000000 2.213711 3.276805 1.370685 2.130760 1.286006 0.000000 2.631801 3.096745 1.533341 3.663969 3.635187 2.562846 0.000000 3.079999 3.079316 2.489796 4.346539 4.653959 3.750161 1.332843 0.000000 3.808832 4.394291 2.509741 4.641001 4.267603 3.011864 1.323673 2.262707 0.000000 2.521045 2.847326 3.588355 1.451873 2.429687 3.503425 5.061650 5.597874 6.086613 0.000000 3.345171 3.853589 4.166270 2.058181 2.461959 3.717866 5.694439 6.399933 6.572810 1.087725 0.000000 2.864540 2.944941 4.029191 2.092445 3.139391 4.108704 5.412468 5.807874 6.499526 1.089795 1.779854 0.000000 2.868411 2.951522 4.031527 2.092794 3.137029 4.108260 5.416616 5.813498 6.503243 1.089759 1.779888 1.785871 0.000000 4.3751426 0.9510041 0.7850999 -10.35408 -10.34550 -10.31467 -6.96800 -1.34928 -1.31976 -1.23015 -1.04367 -0.92863 -0.85459 -0.75402 -0.70969 -0.68150 -0.64884 -0.63014 -0.60754 -0.59461 -0.58754 -0.55501 -0.53359 -0.52446 -0.52377 -0.51724 -0.49368 -0.43488 -0.39473 -0.37474 -0.36745 0.02620 0.03605 0.04526 0.05586 0.06472 0.07492 0.08246 0.08702 0.08794 0.09909 0.11462 0.14007 0.14500 0.14699 0.15232 0.16481 0.16990 0.17861 0.18300 0.18947 0.19232 0.19443 0.20401 0.21579 0.23319 0.23657 0.24301 0.25566 0.26513 0.28048 0.28843 0.29110 0.30352 0.30734 0.31794 0.32643 0.33089 0.33757 0.35102 0.36109 0.36593 0.37702 0.38022 0.38473 0.39302 0.40093 0.40650 0.43912 0.45528 0.46543 0.47387 0.49113 0.51449 0.52238 0.53583 0.54773 0.56369 0.58772 0.60450 0.63523 0.64591 0.66117 0.69151 0.69269 0.69399 0.69941 0.71552 0.73517 0.77097 0.82910 0.83808 0.87859 0.88111 0.89608 0.90401 0.92281 0.93636 0.94562 0.95703 0.99845 1.01342 1.02279 1.04034 1.05420 1.09912 1.11540 1.15033 1.22072 1.23745 1.31796 1.32396 1.34070 1.34114 1.36853 1.39098 1.41066 1.43115 1.44355 1.46115 1.49194 1.50144 1.51727 1.55139 1.56117 1.60954 1.62407 1.64631 1.65445 1.67309 1.67487 1.77187 1.78471 1.82492 1.83094 1.83789 1.92473 1.95094 1.97026 2.03291 2.04773 2.12470 2.13589 2.14041 2.18145 2.21646 2.23215 2.23944 2.35797 2.36141 2.39940 2.45499 2.49470 2.49929 2.55890 2.58710 2.60522 2.61665 2.66249 2.70083 2.73786 2.75107 2.80895 2.82475 2.83280 2.86177 2.89562 3.02604 3.04529 3.06936 3.16860 3.22378 3.25986 3.48756 3.59923 3.71119 3.75060 3.77286 3.83826 3.86004 3.86995 3.87659 3.91053 3.92865 4.02160 4.04167 4.05741 4.07309 4.08226 4.12469 4.12918 4.26567 4.37752 4.58493 4.66113 4.73233 4.92814 5.08781 5.73819 6.37668 6.39427 6.40876 6.49967 6.52389 6.74611 14.74589 23.91045 24.04594 24.23504 35.53042 35.62573 35.77364 66.92105 66.93516 29 30 31 32 33 34 35 36 37 38 O|O|O|O|O|V|V|V|V|V -0.49368 -0.43488 -0.39473 -0.37474 -0.36745 0.02620 0.03605 0.04526 0.05586 0.06472 -0.00415 0.01944 0.00001 0.00521 0.00001 -0.00000 -0.01129 -0.00000 0.00739 0.00441 -0.00682 0.03173 0.00001 0.00848 0.00002 0.00000 -0.01869 -0.00001 0.01191 0.00699 0.04440 -0.00650 0.09241 -0.03101 0.10637 -0.12933 0.00018 0.04508 -0.00467 -0.00266 -0.05417 0.04824 0.04682 0.05236 0.05415 -0.06566 0.01234 0.02285 -0.00781 -0.00945 0.04895 0.05205 -0.03191 -0.01215 -0.03682 0.04471 0.01851 -0.01561 -0.02495 -0.02174 0.01173 -0.10052 -0.00006 -0.02535 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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 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 9 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 10 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 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 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|9 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|10 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|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10442 0.88459 0.18829 0.22971 0.22172 0.76147 0.46354 0.52044 0.49433 0.45710 0.26925 0.19557 0.16957 0.10370 0.01421 0.04088 0.06378 0.01612 0.01376 0.02433 0.01376 0.00905 0.26787 0.47965 0.01272 -0.04197 0.00539 0.00690 0.01339 1.10435 0.88474 0.20309 0.22789 0.21145 0.74999 0.50361 0.52833 0.49974 0.50473 0.34697 0.23650 0.14094 0.05513 0.05001 0.12275 0.06814 0.01993 0.01528 0.01988 0.00809 0.00985 1.09539 0.89599 0.27852 0.25854 0.25213 0.87086 0.63285 0.59932 0.58557 0.60402 0.47094 0.34297 0.28466 -0.24278 -0.04985 -0.06965 -0.08775 0.01181 0.00968 0.01514 0.00749 0.00743 1.09597 0.89542 0.23932 0.21577 0.27592 0.93886 0.55155 0.51528 0.62292 0.79838 0.36345 0.17651 0.29256 -0.09913 0.03051 0.06104 0.05657 0.01047 0.00923 0.02020 0.00989 0.00989 1.09582 0.89548 0.21498 0.26913 0.26294 0.91625 0.50746 0.60577 0.59866 0.79555 0.34234 0.32384 0.29773 -0.04807 0.00302 0.03641 -0.01517 0.01263 0.00611 0.00975 0.00983 0.01051 1.13259 0.85434 0.11015 0.17865 0.18012 0.64698 0.24763 0.32504 0.31889 0.25361 0.05629 0.01475 0.06347 -0.06948 0.00549 0.00580 -0.00901 0.07746 0.05197 0.09577 0.04216 0.04325 1.07784 0.91687 0.40040 0.41485 0.36498 1.07890 0.79960 0.82242 0.75490 0.86203 0.60432 0.61233 0.43911 -0.18619 0.03043 0.03195 0.01390 0.00203 0.00109 0.00098 0.00009 0.00010 1.07784 0.91686 0.39773 0.37153 0.41075 1.07878 0.79626 0.76392 0.81840 0.86556 0.59350 0.46306 0.58361 -0.18756 0.02516 0.01016 0.02636 0.00057 0.00032 0.00132 0.00123 0.00106 1.10433 0.88496 0.21778 0.18714 0.23488 0.73939 0.52392 0.46726 0.55450 0.49098 0.28153 0.16624 0.35163 0.13237 0.00586 -0.00109 0.00320 0.01214 0.00983 0.00422 0.01262 0.01914 0.26944 0.46628 0.02706 0.00516 0.00572 0.00336 0.01301 0.27086 0.47681 0.03308 -0.00642 0.01013 0.00342 0.00845 0.27087 0.47678 0.03270 -0.00652 0.00753 0.00915 0.00532 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C H C N N N B F F C H H H -0.259572 0.256047 -0.511382 0.226728 -0.090588 -0.150962 0.374069 -0.042921 -0.016404 -0.402843 0.209980 0.203677 0.204172 -0.00000 -2.1003 5.7766 2.4015 6.5991 -60.3635 -34.7083 -54.4350 12.3606 3.2024 4.4645 -10.5279 15.1273 -4.5994 12.3606 3.2024 4.4645 -472.7150 -64.7568 -94.4782 -126.3218 -6.2272 -32.9477 -164.0092 -36.9822 -22.7392 13.6832 -2987.6643 -784.1411 -566.1574 -20.0995 -433.0319 -35.1629 56.9360 -424.0811 63.3727 -631.8914 -652.0373 -233.7363 59.8038 -109.6639 -30.8698 0 0 0 0 0 0 0 0 0 0 0 0 0 126.86000639999999 AuxInfo=1/0/N:10,1,3,7,8,9,6,5,4/E:(5,6)/CRV:2.3,3.3,7.2,8.2/rA:13nC3HC3NN2N2BFFCHHH/rB:s1;s1;s1;s4;s3s5;s3;s7;s7;s4;s10;s10;s10;/rC:2.7207,1.6947,1.1216;2.8802,2.2741,2.0161;3.1214,.4254,.7533;2.0256,2.1554,.074;1.9808,1.2324,-.9062;2.6344,.1987,-.5077;3.9563,-.5912,1.5405;4.3985,-.2999,2.7636;4.2738,-1.7826,1.059;1.3286,3.4198,-.0802;1.2841,3.653,-1.1418;.3179,3.3439,.3219;1.8797,4.1984,.4444; 0.000000 1.077599 0.000000 1.381082 2.251780 0.000000 1.339005 2.125117 2.157632 0.000000 2.207527 3.230127 2.169428 1.347106 0.000000 2.213645 3.276785 1.370685 2.130238 1.286349 0.000000 2.632043 3.097478 1.533009 3.663644 3.635189 2.562488 0.000000 3.080558 3.080542 2.489654 4.346682 4.654163 3.749978 1.332878 0.000000 3.808933 4.394931 2.509332 4.640359 4.267368 3.011247 1.323675 2.262735 0.000000 2.521522 2.848565 3.588205 1.451928 2.427338 3.501893 5.061555 5.598903 6.085782 0.000000 3.319896 3.797494 4.169513 2.066580 2.529854 3.762709 5.687598 6.370049 6.582395 1.087839 0.000000 3.022054 3.252668 4.069828 2.095253 2.954951 3.993358 5.496174 5.990880 6.517184 1.090384 1.780930 0.000000 2.726526 2.678355 3.984030 2.081372 3.260553 4.180151 5.334178 5.653070 6.471585 1.088696 1.779976 1.784482 0.000000 4.3774308 0.9510169 0.7852031 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=731704229. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 36 vectors produced by pass 0 Test12= 1.52D-14 2.38D-09 XBig12= 8.29D-02 7.37D-02. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 1.52D-14 2.38D-09 XBig12= 4.73D-03 1.90D-02. 36 vectors produced by pass 2 Test12= 1.52D-14 2.38D-09 XBig12= 1.64D-04 2.59D-03. 36 vectors produced by pass 3 Test12= 1.52D-14 2.38D-09 XBig12= 2.63D-06 2.66D-04. 36 vectors produced by pass 4 Test12= 1.52D-14 2.38D-09 XBig12= 3.40D-08 3.33D-05. 36 vectors produced by pass 5 Test12= 1.52D-14 2.38D-09 XBig12= 3.77D-10 2.51D-06. 35 vectors produced by pass 6 Test12= 1.52D-14 2.38D-09 XBig12= 2.87D-12 2.60D-07. 17 vectors produced by pass 7 Test12= 1.52D-14 2.38D-09 XBig12= 1.90D-14 1.99D-08. InvSVY: IOpt=1 It= 1 EMax= 1.55D-15 Solved reduced A of dimension 268 with 36 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 59.609 -14.561 79.846 8.481 2.639 77.685 1 2 3 4 5 6 7 8 9 10 11 12 13 6 1 6 7 7 7 5 9 9 6 1 1 1 -0.000028205 0.000060617 -0.000105133 0.000002866 -0.000006239 -0.000007366 0.000028148 -0.000137599 0.000092503 -0.000006508 0.000007270 -0.000021139 -0.000003764 -0.000048481 0.000049152 0.000002569 0.000090573 -0.000055184 0.000060893 -0.000009661 0.000004676 -0.000023037 -0.000001182 -0.000026866 -0.000017591 0.000017862 -0.000005900 -0.000166212 0.000274226 -0.000056096 0.000082260 -0.000139728 0.000015823 -0.000011208 -0.000077953 0.000063420 0.000079791 -0.000029707 0.000052111 0.000274226 0.000074924 10 -505.600378384 PT71139.900S Tue Mar 9 13:57:15 2021 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 8 9 10 C C N N N B F F C -0.003525 -0.511382 0.226728 -0.090588 -0.150962 0.374069 -0.042921 -0.016404 0.214986 -0.00000 -10.35453 -10.34605 -10.31434 -6.96779 -1.34912 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11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 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|9 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|10 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|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10442 0.88459 0.18817 0.23386 0.21742 0.76209 0.46205 0.52539 0.48948 0.45233 0.26711 0.19639 0.17868 0.03019 -0.00185 0.07987 0.04945 0.01531 0.01332 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0.41475 0.36746 1.07886 0.79652 0.82250 0.75792 0.86219 0.59436 0.60911 0.45236 -0.18686 0.02979 0.03149 0.01465 0.00178 0.00120 0.00097 0.00016 0.00018 1.07784 0.91686 0.40052 0.36929 0.41022 1.07877 0.80024 0.76113 0.81722 0.86556 0.60056 0.45231 0.58738 -0.18737 0.02599 0.00952 0.02682 0.00057 0.00024 0.00132 0.00135 0.00101 1.10433 0.88496 0.21880 0.18620 0.23470 0.73980 0.52608 0.46407 0.55448 0.48649 0.29070 0.16001 0.34560 0.12396 0.00842 0.00745 0.00215 0.01283 0.00631 0.00759 0.01499 0.01640 0.26982 0.46867 0.03004 0.00170 0.00454 0.00389 0.01360 0.27082 0.47553 0.02033 -0.01010 0.01237 0.00328 0.00625 0.27076 0.47981 0.04461 -0.00153 0.00641 0.00889 0.00690 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C H C N N N B F F C H H H -0.196829 0.256188 -0.581888 0.211102 -0.100323 -0.121080 0.375207 -0.042137 -0.017336 -0.396317 0.207742 0.221528 0.184143 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 29 30 31 32 33 34 35 36 37 38 O O O O O V V V V V -0.493639 -0.434975 -0.395318 -0.374377 -0.366916 0.027143 0.036063 0.044262 0.055821 0.063679 2.292559 1.975846 1.658358 2.167265 1.436413 1.485579 0.148176 1.600843 0.177403 0.164064 5.040075554105D+02 -1.7185 5.9907 2.2493 6.6258 -58.7510 -34.3397 -54.0152 13.0682 2.2826 4.1397 -9.7157 14.6956 -4.9799 13.0682 2.2826 4.1397 -466.0411 -60.9888 -95.7399 -123.7969 -4.6568 -37.7037 -161.0152 -36.5301 -22.9843 13.1999 -2969.3786 -776.4894 -544.9367 -21.0305 -468.4090 -26.4336 55.8014 -436.5144 52.2976 -624.4147 -645.0971 -226.4283 58.5265 -110.6775 -26.7082 0 -505.6003784 7.515E-9 8.191E-6 -7.2234154,10.9258331,-3.7024177,9.7159034,1.6970321,3.077746 C01 [X(C3H4B1F2N3)] -0.6761208 2.3569268 0.8849315 -0.000000392 0.000006204 -0.000010454 0.000007898 0.000006698 -0.000004725 0.000007788 -0.000010737 0.000014888 -0.000001124 -0.000003543 -0.000009077 -0.000006759 -0.000008865 0.000002626 -0.000002899 0.000007980 0.000001616 0.000008321 0.000005348 0.000006736 0.000003694 0.000010535 0.000001910 0.000002717 0.000004933 0.000009514 -0.000018282 0.000012298 -0.000008026 0.000005601 -0.000018860 -0.000007349 -0.000000742 -0.000005833 0.000009700 -0.000005820 -0.000006160 -0.000007359 126.86000639999999 AuxInfo=1/0/N:10,1,3,7,8,9,6,5,4/E:(5,6)/CRV:2.3,3.3,7.2,8.2/rA:13nC3HC3NN2N2BFFCHHH/rB:s1;s1;s1;s4;s3s5;s3;s7;s7;s4;s10;s10;s10;/rC:2.7207,1.6947,1.1216;2.8802,2.2741,2.0161;3.1214,.4254,.7533;2.0256,2.1554,.074;1.9808,1.2324,-.9062;2.6344,.1987,-.5077;3.9563,-.5912,1.5405;4.3985,-.2999,2.7636;4.2738,-1.7826,1.059;1.3286,3.4198,-.0802;1.2841,3.653,-1.1418;.3179,3.3439,.3219;1.8797,4.1984,.4444; 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 0 126.86000639999999 AuxInfo=1/0/N:10,1,3,7,8,9,6,5,4/E:(5,6)/CRV:2.3,3.3,7.2,8.2/rA:13nC3HC3NN2N2BFFCHHH/rB:s1;s1;s1;s4;s3s5;s3;s7;s7;s4;s10;s10;s10;/rC:2.7207,1.6947,1.1216;2.8802,2.2741,2.0161;3.1214,.4254,.7533;2.0256,2.1554,.074;1.9808,1.2324,-.9062;2.6344,.1987,-.5077;3.9563,-.5912,1.5405;4.3985,-.2999,2.7636;4.2738,-1.7826,1.059;1.3286,3.4198,-.0802;1.2841,3.653,-1.1418;.3179,3.3439,.3219;1.8797,4.1984,.4444; nprocshared=64 mem=30GB oldchk=MeQHBF2_ESP.chk chk=MeQHBF2_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 MeQHBF2_NBO Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MeQHBF2_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 9 No pseudopotential on this center. 9 9 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 13 13 13 1.00e+00 60 F 0.000000 1.077599 0.000000 1.381082 2.251780 0.000000 1.339005 2.125117 2.157632 0.000000 2.207527 3.230127 2.169428 1.347106 0.000000 2.213645 3.276785 1.370685 2.130238 1.286349 0.000000 2.632043 3.097478 1.533009 3.663644 3.635189 2.562488 0.000000 3.080558 3.080542 2.489654 4.346682 4.654163 3.749978 1.332878 0.000000 3.808933 4.394931 2.509332 4.640359 4.267368 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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 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 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|9 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|10 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|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10442 0.88459 0.18817 0.23386 0.21742 0.76209 0.46205 0.52539 0.48948 0.45233 0.26711 0.19639 0.17868 0.03019 -0.00185 0.07987 0.04945 0.01531 0.01332 0.02411 0.01441 0.01004 0.26797 0.47847 0.01402 -0.04229 0.00559 0.00737 0.01269 1.10435 0.88475 0.20392 0.22874 0.21000 0.74973 0.50443 0.52825 0.49929 0.50495 0.33735 0.22991 0.16179 0.08668 0.04573 0.16388 0.06526 0.01880 0.01477 0.01905 0.00918 0.01109 1.09539 0.89598 0.27698 0.25731 0.25495 0.87096 0.63044 0.59677 0.59057 0.60353 0.46231 0.33374 0.30316 -0.23886 -0.04022 -0.07590 -0.07989 0.01186 0.00844 0.01486 0.00844 0.00807 1.09596 0.89543 0.24470 0.21284 0.27405 0.93783 0.56137 0.51089 0.61897 0.80056 0.36730 0.15919 0.30242 -0.07842 0.02383 0.05025 0.06357 0.00995 0.00852 0.02036 0.00988 0.01087 1.09582 0.89548 0.21362 0.27513 0.25798 0.91651 0.50533 0.61683 0.58925 0.79580 0.33197 0.32775 0.30267 -0.05421 0.00053 0.01836 -0.01663 0.01197 0.00589 0.01016 0.01001 0.01085 1.13258 0.85434 0.11410 0.18253 0.17235 0.64691 0.25289 0.32811 0.31052 0.25331 0.05845 0.01236 0.06296 -0.06843 0.00423 0.00483 -0.00787 0.07355 0.04708 0.09431 0.04616 0.04951 1.07784 0.91687 0.39803 0.41475 0.36746 1.07886 0.79652 0.82250 0.75792 0.86219 0.59436 0.60911 0.45236 -0.18686 0.02979 0.03149 0.01465 0.00178 0.00120 0.00097 0.00016 0.00018 1.07784 0.91686 0.40052 0.36929 0.41022 1.07877 0.80024 0.76113 0.81722 0.86556 0.60056 0.45231 0.58738 -0.18737 0.02599 0.00952 0.02682 0.00057 0.00024 0.00132 0.00135 0.00101 1.10433 0.88496 0.21880 0.18620 0.23470 0.73980 0.52608 0.46407 0.55448 0.48649 0.29070 0.16001 0.34560 0.12396 0.00842 0.00745 0.00215 0.01283 0.00631 0.00759 0.01499 0.01640 0.26982 0.46867 0.03004 0.00170 0.00454 0.00389 0.01360 0.27082 0.47553 0.02033 -0.01010 0.01237 0.00328 0.00625 0.27076 0.47981 0.04461 -0.00153 0.00641 0.00889 0.00690 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C H C N N N B F F C H H H -0.196829 0.256188 -0.581888 0.211103 -0.100323 -0.121080 0.375207 -0.042136 -0.017336 -0.396317 0.207742 0.221528 0.184143 0.00000 alpha 29 30 31 32 33 34 35 36 37 38 O O O O O V V V V V -0.493639 -0.434975 -0.395318 -0.374377 -0.366916 0.027143 0.036063 0.044262 0.055821 0.063679 2.292559 1.975845 1.658357 2.167266 1.436413 1.485579 0.148176 1.600841 0.177403 0.164064 5.040075532161D+02 -1.7185 5.9907 2.2493 6.6258 -58.7510 -34.3397 -54.0152 13.0682 2.2826 4.1397 -9.7157 14.6956 -4.9799 13.0682 2.2826 4.1397 -466.0412 -60.9889 -95.7399 -123.7969 -4.6568 -37.7038 -161.0152 -36.5301 -22.9843 13.1999 -2969.3788 -776.4895 -544.9367 -21.0305 -468.4091 -26.4336 55.8014 -436.5144 52.2976 -624.4146 -645.0971 -226.4283 58.5264 -110.6775 -26.7082 GINC-IRENE3258 ZOUBRITL 2021-03-09T00:00:00.000 0 MeQHBF2_NBO 0 1 Version=ES64L-G16RevC.01 HF=-505.6003784 RMSD=3.639e-09 Dipole=-0.6761212,2.3569271,0.8849308 Quadrupole=-7.2234184,10.925835,-3.7024167,9.7159046,1.697029,3.077744 PG=C01 [X(C3H4B1F2N3)] 0 2.7207192845 1.6947492188 1.1215795518 0 2.8801579206 2.2741387975 2.0160667363 0 3.1214144009 0.4254098972 0.7533282169 0 2.025559252 2.1554298014 0.0739825298 0 1.9807767908 1.2324393406 -0.9062095104 0 2.6344065094 0.1986819896 -0.5077012864 0 3.9562992255 -0.5911898561 1.5404797552 0 4.3985175469 -0.2998559914 2.7636447169 0 4.2738329814 -1.7825898658 1.0589678145 0 1.3285607571 3.4197512837 -0.0802254103 0 1.2841312895 3.6530447597 -1.1418251781 0 0.317879152 3.3438957716 0.3219013019 0 1.8796858893 4.1983658531 0.4444457619 Gaussian 16 GINC-IRENE3696 ZOUBRITL MeIM ES64L-G16RevC.01 1-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD Gen FOpt # opt freq wb97xd/gen scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 pseudo=read scfcyc=300 126.86000639999999 0 1 AuxInfo=1/0/N:10,1,3,7,8,9,6,5,4/E:(5,6)/CRV:2.3,3.3,7.2,8.2/rA:13nC3HC3NN2N2BFFCHHH/rB:s1;s1;s1;s4;s3s5;s3;s7;s7;s4;s10;s10;s10;/rC:2.6588,1.6613,1.156;2.7127,2.1904,2.0926;3.1408,.4347,.7481;2.0384,2.1494,.0744;2.1143,1.2959,-.9629;2.7733,.2676,-.5648;3.9419,-.6017,1.5481;4.2629,-.3691,2.8195;4.3435,-1.7496,1.028;1.3323,3.4282,-.0902;.9442,3.4958,-1.085;.5265,3.4836,.6116;2.0123,4.2359,.083; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeIM.log nprocshared=64 mem=30GB chk=MeIM.chk # opt freq wb97xd/gen scrf=(solvent=toluene,pcm) nosymm pop=(regular,o 1/6=300,18=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=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 MeIM Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 3 3 4 4 5 7 7 10 10 10 2 3 4 6 7 5 10 6 8 9 11 12 13 1.077 1.3796 1.3391 1.3736 1.5349 1.3454 1.47 1.2846 1.3317 1.3227 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 6 1 1 5 4 3 3 3 8 4 4 4 11 11 12 1 1 1 3 3 3 4 4 4 5 6 7 7 7 10 10 10 10 10 10 3 4 4 6 7 7 5 10 10 6 5 8 9 9 11 12 13 12 13 13 132.5601 123.1343 104.3056 107.2969 128.9479 123.7552 111.4341 129.0529 119.513 107.3279 109.6354 120.361 122.6521 116.9869 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 10 1 1 1 5 5 5 4 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 10 10 10 10 10 10 6 6 7 6 7 5 10 5 10 5 5 8 9 8 9 6 6 11 12 13 11 12 13 3 179.9831 0.0059 -0.0002 -179.9774 -179.9874 -0.0023 -0.0021 179.983 0.0025 179.9812 -0.0703 179.9191 179.9559 -0.0548 0.0038 -179.9829 -179.4562 -59.4562 60.5438 0.5279 120.5279 -119.4721 -0.0038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00705 0.00834 0.01512 0.01718 0.02296 0.02319 0.02420 0.07181 0.07381 0.07756 0.13506 0.15999 0.16035 0.16376 0.24842 0.24881 0.24999 0.25001 0.25473 0.28892 0.31259 0.34670 0.36395 0.37230 0.37492 0.40550 0.44937 0.49787 0.51154 0.58981 0.61016 0.61482 0.67120 -7.62405397e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2.03637 2.60930 2.53067 2.59022 2.89759 2.54705 2.74364 2.43020 2.51871 2.50138 2.05550 2.05941 2.05934 2.30824 2.14274 1.83220 1.86984 2.25265 2.16069 1.92848 2.25385 2.10086 1.88447 1.90978 2.10226 2.14227 2.03865 1.87466 1.92000 1.92053 1.91368 1.91379 1.92064 3.14097 0.00147 -0.00007 -3.13957 -3.14124 -0.00080 -0.00013 3.14031 0.00026 3.13990 -0.00256 3.13905 3.14144 -0.00013 0.00030 -3.14026 -3.13610 -1.05418 1.06474 0.00424 2.08617 -2.07810 -0.00034 -0.00001 0.00006 -0.00004 0.00003 -0.00001 -0.00001 0.00002 -0.00003 -0.00003 -0.00002 -0.00005 0.00004 0.00004 -0.00003 -0.00003 0.00005 -0.00007 0.00003 0.00004 -0.00003 0.00001 0.00002 0.00003 0.00002 -0.00002 -0.00001 0.00002 -0.00020 -0.00007 -0.00008 0.00013 0.00013 0.00009 0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00000 0.00010 -0.00006 -0.00002 0.00001 -0.00015 0.00036 0.00007 -0.00003 -0.00003 -0.00005 -0.00006 -0.00005 0.00007 -0.00002 -0.00004 0.00017 -0.00006 -0.00011 -0.00010 0.00002 0.00008 0.00031 -0.00033 -0.00005 -0.00002 0.00005 -0.00004 -0.00013 -0.00012 0.00012 0.00012 0.00004 0.00004 -0.00007 0.00013 0.00002 0.00000 0.00007 -0.00008 -0.00001 -0.00015 -0.00004 0.00024 -0.00008 0.00010 -0.00021 -0.00002 -0.00008 0.00028 0.00033 0.00022 0.00035 0.00041 0.00030 0.00010 -0.00003 0.00004 0.00001 0.00006 0.00001 -0.00007 -0.00007 -0.00001 -0.00003 -0.00002 -0.00011 0.00008 0.00008 -0.00014 -0.00007 0.00021 -0.00039 0.00016 0.00022 0.00002 -0.00002 -0.00000 -0.00022 0.00037 -0.00003 -0.00002 0.00005 -0.00110 -0.00038 -0.00041 0.00067 0.00068 0.00052 0.00024 -0.00009 0.00037 0.00004 -0.00003 -0.00008 -0.00015 -0.00020 -0.00049 -0.00018 0.00025 0.00011 -0.00012 -0.00027 -0.00016 -0.00011 -0.00071 -0.00078 -0.00064 -0.00077 -0.00084 -0.00070 0.00040 -0.00003 0.00013 -0.00005 0.00004 0.00002 -0.00022 0.00029 0.00006 -0.00006 -0.00005 -0.00016 0.00003 0.00003 -0.00007 -0.00010 0.00017 -0.00022 0.00010 0.00011 -0.00008 -0.00000 0.00008 0.00009 0.00004 -0.00007 -0.00003 0.00010 -0.00114 -0.00051 -0.00053 0.00079 0.00080 0.00056 0.00028 -0.00016 0.00051 0.00006 -0.00002 -0.00001 -0.00022 -0.00021 -0.00064 -0.00022 0.00049 0.00003 -0.00002 -0.00048 -0.00017 -0.00018 -0.00043 -0.00045 -0.00042 -0.00042 -0.00043 -0.00041 0.00050 2.03634 2.60944 2.53062 2.59026 2.89761 2.54683 2.74393 2.43026 2.51865 2.50133 2.05534 2.05944 2.05937 2.30817 2.14264 1.83237 1.86963 2.25275 2.16080 1.92840 2.25384 2.10094 1.88456 1.90982 2.10219 2.14224 2.03876 1.87351 1.91949 1.92000 1.91447 1.91459 1.92120 3.14126 0.00131 0.00044 -3.13951 -3.14126 -0.00081 -0.00035 3.14010 -0.00038 3.13967 -0.00207 3.13909 3.14141 -0.00061 0.00012 -3.14045 -3.13653 -1.05462 1.06432 0.00382 2.08573 -2.07851 0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000200 0.000047 0.001326 0.000353 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.785534e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 3 3 4 4 5 7 7 10 10 10 2 3 4 6 7 5 10 6 8 9 11 12 13 1.0776 1.3808 1.3392 1.3707 1.5333 1.3478 1.4519 1.286 1.3328 1.3237 1.0877 1.0898 1.0898 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 2 2 3 1 1 6 1 1 5 4 3 3 3 8 4 4 4 11 11 12 1 1 1 3 3 3 4 4 4 5 6 7 7 7 10 10 10 10 10 10 3 4 4 6 7 7 5 10 10 6 5 8 9 9 11 12 13 12 13 13 132.2525 122.77 104.9775 107.1342 129.0673 123.7984 110.4936 129.1358 120.3705 107.9721 109.4226 120.4507 122.7431 116.8062 107.4098 110.0081 110.0385 109.646 109.6519 110.0445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 10 1 1 1 5 5 5 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 10 10 10 10 10 10 6 7 6 7 5 10 5 10 5 5 8 9 8 9 6 6 11 12 13 11 12 13 179.9646 0.0845 -0.0042 -179.8842 -179.9799 -0.0457 -0.0074 179.9267 0.0148 179.9028 -0.1467 179.8545 179.9911 -0.0076 0.0169 -179.9239 -179.6854 -60.3999 61.0049 0.2431 119.5286 -119.0666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 No pseudopotential on this center. 9 9 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 126.86000639999999 AuxInfo=1/0/N:10,1,3,7,8,9,6,5,4/E:(5,6)/CRV:2.3,3.3,7.2,8.2/rA:13nC3HC3NN2N2BFFCHHH/rB:s1;s1;s1;s4;s3s5;s3;s7;s7;s4;s10;s10;s10;/rC:2.6588,1.6613,1.156;2.7127,2.1904,2.0926;3.1408,.4347,.7481;2.0384,2.1494,.0744;2.1143,1.2959,-.9629;2.7733,.2675,-.5648;3.9419,-.6017,1.5481;4.2629,-.3691,2.8195;4.3435,-1.7496,1.028;1.3323,3.4282,-.0902;.9442,3.4958,-1.085;.5265,3.4836,.6116;2.0123,4.2359,.083; 0.000000 1.076999 0.000000 1.379621 2.252384 0.000000 1.339052 2.128278 2.146944 0.000000 2.218068 3.239458 2.173239 1.345391 0.000000 2.217431 3.280643 1.373595 2.118940 1.284637 0.000000 2.630871 3.098893 1.534886 3.655643 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5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 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 9 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 10 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 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 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|9 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|10 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|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10442 0.88459 0.18829 0.22971 0.22172 0.76147 0.46354 0.52044 0.49433 0.45710 0.26925 0.19557 0.16957 0.10370 0.01421 0.04088 0.06378 0.01612 0.01376 0.02433 0.01376 0.00905 0.26787 0.47965 0.01272 -0.04197 0.00539 0.00690 0.01339 1.10435 0.88474 0.20309 0.22789 0.21145 0.74999 0.50361 0.52833 0.49974 0.50473 0.34697 0.23650 0.14094 0.05513 0.05001 0.12275 0.06814 0.01993 0.01528 0.01988 0.00809 0.00985 1.09539 0.89599 0.27852 0.25854 0.25213 0.87086 0.63285 0.59932 0.58557 0.60402 0.47094 0.34297 0.28466 -0.24278 -0.04986 -0.06965 -0.08775 0.01181 0.00968 0.01514 0.00749 0.00743 1.09597 0.89542 0.23932 0.21577 0.27592 0.93886 0.55155 0.51528 0.62292 0.79838 0.36345 0.17651 0.29256 -0.09913 0.03051 0.06104 0.05657 0.01047 0.00923 0.02020 0.00989 0.00989 1.09582 0.89548 0.21498 0.26913 0.26294 0.91625 0.50746 0.60577 0.59866 0.79555 0.34234 0.32384 0.29773 -0.04807 0.00302 0.03641 -0.01517 0.01263 0.00611 0.00975 0.00983 0.01051 1.13259 0.85434 0.11015 0.17865 0.18012 0.64698 0.24763 0.32504 0.31889 0.25360 0.05629 0.01475 0.06347 -0.06948 0.00549 0.00580 -0.00901 0.07746 0.05197 0.09577 0.04216 0.04325 1.07784 0.91687 0.40040 0.41485 0.36498 1.07890 0.79960 0.82242 0.75490 0.86203 0.60432 0.61233 0.43911 -0.18619 0.03043 0.03195 0.01390 0.00203 0.00109 0.00098 0.00009 0.00010 1.07784 0.91686 0.39773 0.37153 0.41075 1.07878 0.79626 0.76392 0.81840 0.86556 0.59350 0.46306 0.58361 -0.18756 0.02516 0.01016 0.02636 0.00057 0.00032 0.00132 0.00123 0.00106 1.10433 0.88496 0.21778 0.18714 0.23488 0.73939 0.52392 0.46726 0.55450 0.49098 0.28153 0.16624 0.35163 0.13237 0.00586 -0.00109 0.00320 0.01214 0.00983 0.00422 0.01262 0.01914 0.26944 0.46628 0.02706 0.00516 0.00572 0.00336 0.01301 0.27086 0.47681 0.03308 -0.00642 0.01013 0.00342 0.00845 0.27087 0.47678 0.03270 -0.00652 0.00753 0.00915 0.00532 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C H C N N N B F F C H H H -0.259573 0.256047 -0.511382 0.226727 -0.090587 -0.150962 0.374070 -0.042922 -0.016405 -0.402843 0.209980 0.203677 0.204172 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 29 30 31 32 33 34 35 36 37 38 O O O O O V V V V V -0.493682 -0.434879 -0.394733 -0.374745 -0.367452 0.026204 0.036045 0.045257 0.055860 0.064722 2.278269 1.976944 1.663603 2.168350 1.429640 1.466631 0.144833 1.621559 0.176898 0.147910 5.040074952683D+02 -2.1003 5.7766 2.4015 6.5991 -60.3635 -34.7083 -54.4350 12.3606 3.2024 4.4645 -10.5279 15.1273 -4.5994 12.3606 3.2024 4.4645 -472.7152 -64.7567 -94.4782 -126.3218 -6.2271 -32.9478 -164.0093 -36.9822 -22.7392 13.6832 -2987.6651 -784.1411 -566.1576 -20.0992 -433.0324 -35.1628 56.9361 -424.0813 63.3728 -631.8915 -652.0376 -233.7363 59.8039 -109.6639 -30.8697 0 -505.600357 9.938E-9 7.499E-5 -7.8272363,11.2468016,-3.4195653,9.1898388,2.380922,3.3192626 C01 [X(C3H4B1F2N3)] -0.8263152 2.2726868 0.9448279 -0.000028307 0.000060988 -0.000104237 0.000002860 -0.000006520 -0.000007859 0.000028491 -0.000137801 0.000092454 -0.000006370 0.000007036 -0.000021753 -0.000003615 -0.000048603 0.000049503 0.000002236 0.000090746 -0.000055347 0.000061103 -0.000009921 0.000005019 -0.000023160 -0.000001192 -0.000027276 -0.000017711 0.000018186 -0.000005845 -0.000167032 0.000274128 -0.000056078 0.000082373 -0.000139761 0.000015978 -0.000010979 -0.000077929 0.000063253 0.000080110 -0.000029358 0.000052188 126.86000639999999 AuxInfo=1/0/N:10,1,3,7,8,9,6,5,4/E:(5,6)/CRV:2.3,3.3,7.2,8.2/rA:13nC3HC3NN2N2BFFCHHH/rB:s1;s1;s1;s4;s3s5;s3;s7;s7;s4;s10;s10;s10;/rC:2.6574,1.6633,1.1488;2.7136,2.1914,2.0865;3.1408,.4346,.7448;2.0332,2.1603,.0733;2.1134,1.2979,-.9594;2.7727,.2666,-.5648;3.9399,-.6003,1.5457;4.2626,-.3675,2.8178;4.3416,-1.7508,1.0289;1.3372,3.4253,-.0792;.9575,3.4672,-1.0977;.5066,3.4811,.6241;2.0257,4.253,.0895; Gaussian 16 GINC-IRENE3696 ZOUBRITL MeIM ES64L-G16RevC.01 RwB97XD Gen Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 126.86000639999999 AuxInfo=1/0/N:10,1,3,7,8,9,6,5,4/E:(5,6)/CRV:2.3,3.3,7.2,8.2/rA:13nC3HC3NN2N2BFFCHHH/rB:s1;s1;s1;s4;s3s5;s3;s7;s7;s4;s10;s10;s10;/rC:2.6574,1.6633,1.1488;2.7136,2.1914,2.0865;3.1408,.4346,.7448;2.0332,2.1603,.0733;2.1134,1.2979,-.9594;2.7727,.2666,-.5648;3.9399,-.6003,1.5457;4.2626,-.3675,2.8178;4.3416,-1.7508,1.0289;1.3372,3.4253,-.0792;.9575,3.4672,-1.0977;.5066,3.4811,.6241;2.0257,4.253,.0895; MeIM 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 1 1 1 3 3 4 4 5 7 7 10 10 10 2 3 4 6 7 5 10 6 8 9 11 12 13 1.0776 1.3808 1.3392 1.3707 1.5333 1.3478 1.4519 1.286 1.3328 1.3237 1.0877 1.0898 1.0898 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 6 1 1 5 4 3 3 3 8 4 4 4 11 11 12 1 1 1 3 3 3 4 4 4 5 6 7 7 7 10 10 10 10 10 10 3 4 4 6 7 7 5 10 10 6 5 8 9 9 11 12 13 12 13 13 132.2525 122.77 104.9775 107.1342 129.0673 123.7984 110.4936 129.1358 120.3705 107.9721 109.4226 120.4507 122.7431 116.8062 107.4098 110.0081 110.0385 109.646 109.6519 110.0445 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 10 1 1 1 5 5 5 4 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 10 10 10 10 10 10 6 6 7 6 7 5 10 5 10 5 5 8 9 8 9 6 6 11 12 13 11 12 13 3 179.9646 0.0845 -0.0042 -179.8842 -179.9799 -0.0457 -0.0074 179.9267 0.0148 179.9028 -0.1467 179.8545 179.9911 -0.0076 0.0169 -179.9239 -179.6854 -60.3999 61.0049 0.2431 119.5286 -119.0666 -0.0193 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00003 0.00492 0.00913 0.01015 0.01753 0.05477 0.05981 0.05990 0.06319 0.07306 0.08597 0.10038 0.13405 0.14233 0.14631 0.17963 0.18422 0.19337 0.21701 0.27651 0.29635 0.34228 0.34595 0.35072 0.35813 0.37739 0.37774 0.38197 0.43220 0.44072 0.47909 0.55155 0.59781 Angle between NR and scaled steps= 0.24 degrees. Angle between quadratic step and forces= 86.04 degrees. 1 2 3 4 0.04892890 0.00208098 0.00000293 0.00000000 0.00201142 0.00000928 0.00000900 0.00000900 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2.03637 2.60930 2.53067 2.59022 2.89759 2.54705 2.74364 2.43020 2.51871 2.50138 2.05550 2.05941 2.05934 2.30824 2.14274 1.83220 1.86984 2.25265 2.16069 1.92848 2.25385 2.10086 1.88447 1.90978 2.10226 2.14227 2.03865 1.87466 1.92000 1.92053 1.91368 1.91379 1.92064 3.14097 0.00147 -0.00007 -3.13957 -3.14124 -0.00080 -0.00013 3.14031 0.00026 3.13990 -0.00256 3.13905 3.14144 -0.00013 0.00030 -3.14026 -3.13610 -1.05418 1.06474 0.00424 2.08617 -2.07810 -0.00034 -0.00001 0.00006 -0.00004 0.00003 -0.00001 -0.00001 0.00002 -0.00003 -0.00003 -0.00002 -0.00005 0.00004 0.00004 -0.00003 -0.00003 0.00005 -0.00007 0.00003 0.00004 -0.00003 0.00001 0.00002 0.00003 0.00002 -0.00002 -0.00001 0.00002 -0.00020 -0.00007 -0.00008 0.00013 0.00013 0.00009 0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00011 -0.00017 0.00015 -0.00007 0.00001 0.00043 -0.00010 -0.00007 -0.00005 -0.00011 0.00061 -0.00051 -0.00006 -0.00019 0.00025 -0.00028 0.00005 0.00023 -0.00013 -0.00011 0.00022 0.00008 0.00008 -0.00009 -0.00004 0.00013 -0.00128 0.00201 -0.00343 0.00085 0.00137 0.00045 0.00136 -0.00114 -0.00020 -0.00271 -0.00039 -0.01617 0.00099 -0.01479 -0.00068 0.00166 0.00222 0.00156 -0.00067 -0.00132 -0.00145 0.01273 -0.11396 -0.11256 -0.11292 -0.13109 -0.12969 -0.13005 0.00129 0.00001 0.00011 -0.00017 0.00014 -0.00007 0.00002 0.00043 -0.00010 -0.00007 -0.00005 -0.00011 0.00061 -0.00051 -0.00006 -0.00020 0.00026 -0.00028 0.00005 0.00023 -0.00015 -0.00015 0.00018 0.00009 0.00008 -0.00009 -0.00004 0.00013 -0.00128 0.00201 -0.00343 0.00085 0.00137 0.00045 0.00136 -0.00114 -0.00020 -0.00271 -0.00039 -0.01617 0.00099 -0.01479 -0.00068 0.00166 0.00222 0.00156 -0.00067 -0.00132 -0.00145 0.01273 -0.11396 -0.11256 -0.11292 -0.13109 -0.12969 -0.13005 0.00129 2.03638 2.60942 2.53051 2.59036 2.89753 2.54707 2.74407 2.43010 2.51864 2.50133 2.05539 2.06002 2.05883 2.30818 2.14254 1.83246 1.86957 2.25270 2.16092 1.92833 2.25369 2.10104 1.88456 1.90987 2.10217 2.14223 2.03878 1.87337 1.92201 1.91711 1.91453 1.91516 1.92109 -3.14085 0.00033 -0.00028 3.14090 3.14156 -0.01696 0.00086 3.12553 -0.00042 3.14156 -0.00034 3.14062 3.14077 -0.00145 -0.00116 -3.12753 3.03313 -1.16674 0.95182 -0.12685 1.95647 -2.20816 0.00095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000200 0.000047 0.180796 0.048920 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.372807e-06 0.000000 1.077601 0.000000 1.380785 2.251391 0.000000 1.339174 2.125280 2.157712 0.000000 2.207698 3.230449 2.169080 1.347841 0.000000 2.213711 3.276806 1.370685 2.130760 1.286006 0.000000 2.631800 3.096745 1.533341 3.663969 3.635187 2.562846 0.000000 3.079999 3.079316 2.489797 4.346539 4.653959 3.750162 1.332844 0.000000 3.808833 4.394292 2.509742 4.641001 4.267604 3.011865 1.323673 2.262708 0.000000 2.521044 2.847326 3.588354 1.451872 2.429687 3.503424 5.061649 5.597874 6.086613 0.000000 3.345171 3.853590 4.166270 2.058181 2.461959 3.717866 5.694438 6.399933 6.572811 1.087725 0.000000 2.864541 2.944942 4.029191 2.092445 3.139391 4.108704 5.412468 5.807874 6.499526 1.089795 1.779854 0.000000 2.868410 2.951522 4.031527 2.092794 3.137028 4.108260 5.416616 5.813498 6.503244 1.089758 1.779888 1.785871 0.000000 4.3751419 0.9510040 0.7850999 1 -505.600357043 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111 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. Keep R1 ints in memory in canonical form, NReq=731704229. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 1.52D-14 2.38D-09 XBig12= 2.94D+01 2.61D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 1.52D-14 2.38D-09 XBig12= 4.70D+00 3.30D-01. 39 vectors produced by pass 2 Test12= 1.52D-14 2.38D-09 XBig12= 9.79D-02 4.66D-02. 39 vectors produced by pass 3 Test12= 1.52D-14 2.38D-09 XBig12= 1.10D-03 5.46D-03. 39 vectors produced by pass 4 Test12= 1.52D-14 2.38D-09 XBig12= 1.36D-05 4.34D-04. 39 vectors produced by pass 5 Test12= 1.52D-14 2.38D-09 XBig12= 1.12D-07 3.92D-05. 38 vectors produced by pass 6 Test12= 1.52D-14 2.38D-09 XBig12= 7.83D-10 2.59D-06. 18 vectors produced by pass 7 Test12= 1.52D-14 2.38D-09 XBig12= 4.98D-12 2.71D-07. 3 vectors produced by pass 8 Test12= 1.52D-14 2.38D-09 XBig12= 3.06D-14 2.37D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 293 with 42 vectors. Isotropic polarizability for W= 0.000000 73.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 29 30 31 32 33 34 35 36 37 38 O O O O O V V V V V -0.493682 -0.434879 -0.394733 -0.374745 -0.367452 0.026204 0.036045 0.045257 0.055860 0.064722 2.278266 1.976945 1.663603 2.168350 1.429640 1.466631 0.144833 1.621560 0.176898 0.147910 5.040074983304D+02 PT9745.500S Mon Mar 1 13:59:49 2021 -10.35408 -10.34550 -10.31467 -6.96800 -1.34927 -1.31976 -1.23015 -1.04367 -0.92863 -0.85459 -0.75402 -0.70969 -0.68150 -0.64884 -0.63014 -0.60754 -0.59461 -0.58754 -0.55501 -0.53359 -0.52446 -0.52377 -0.51724 -0.49368 -0.43488 -0.39473 -0.37474 -0.36745 0.02620 0.03605 0.04526 0.05586 0.06472 0.07492 0.08246 0.08702 0.08794 0.09909 0.11462 0.14007 0.14500 0.14699 0.15232 0.16481 0.16990 0.17861 0.18300 0.18947 0.19232 0.19443 0.20401 0.21579 0.23319 0.23657 0.24301 0.25566 0.26513 0.28048 0.28843 0.29110 0.30352 0.30734 0.31794 0.32643 0.33089 0.33757 0.35102 0.36109 0.36593 0.37702 0.38022 0.38473 0.39302 0.40093 0.40650 0.43912 0.45528 0.46543 0.47387 0.49113 0.51449 0.52238 0.53583 0.54773 0.56369 0.58772 0.60450 0.63523 0.64591 0.66117 0.69151 0.69269 0.69399 0.69941 0.71552 0.73517 0.77097 0.82910 0.83808 0.87859 0.88111 0.89608 0.90401 0.92281 0.93636 0.94562 0.95703 0.99845 1.01342 1.02279 1.04034 1.05420 1.09912 1.11540 1.15033 1.22072 1.23745 1.31796 1.32396 1.34070 1.34114 1.36853 1.39098 1.41066 1.43115 1.44355 1.46115 1.49194 1.50144 1.51727 1.55139 1.56117 1.60954 1.62407 1.64631 1.65445 1.67309 1.67487 1.77187 1.78471 1.82492 1.83094 1.83789 1.92473 1.95094 1.97026 2.03291 2.04773 2.12470 2.13589 2.14041 2.18145 2.21646 2.23215 2.23944 2.35797 2.36141 2.39940 2.45499 2.49470 2.49929 2.55890 2.58710 2.60522 2.61665 2.66249 2.70083 2.73786 2.75107 2.80895 2.82475 2.83280 2.86177 2.89562 3.02604 3.04529 3.06936 3.16860 3.22378 3.25986 3.48756 3.59923 3.71119 3.75060 3.77286 3.83826 3.86004 3.86995 3.87659 3.91053 3.92865 4.02160 4.04167 4.05741 4.07309 4.08226 4.12469 4.12918 4.26567 4.37752 4.58492 4.66113 4.73233 4.92814 5.08781 5.73819 6.37668 6.39427 6.40876 6.49967 6.52389 6.74611 14.74588 23.91045 24.04594 24.23505 35.53042 35.62573 35.77364 66.92105 66.93516 29 30 31 32 33 34 35 36 37 38 O|O|O|O|O|V|V|V|V|V -0.49368 -0.43488 -0.39473 -0.37474 -0.36745 0.02620 0.03605 0.04526 0.05586 0.06472 -0.00415 0.01944 0.00001 0.00521 0.00001 -0.00000 -0.01129 -0.00000 0.00739 0.00441 -0.00682 0.03173 0.00001 0.00848 0.00002 0.00000 -0.01869 -0.00001 0.01191 0.00699 0.04440 -0.00650 0.09241 -0.03101 0.10637 -0.12933 0.00018 0.04508 -0.00467 -0.00266 -0.05417 0.04824 0.04682 0.05236 0.05415 -0.06566 0.01234 0.02285 -0.00781 -0.00945 0.04895 0.05205 -0.03191 -0.01215 -0.03682 0.04471 0.01851 -0.01561 -0.02495 -0.02174 0.01173 -0.10052 -0.00006 -0.02535 -0.00007 -0.00001 0.06534 0.00008 -0.03141 -0.01418 0.06790 -0.00450 0.15078 -0.04604 0.17328 -0.20394 0.00499 0.06675 -0.00894 -0.00867 -0.08148 0.06810 0.07639 0.07747 0.08818 -0.10353 0.00685 0.03383 -0.00813 -0.00674 0.07685 0.08701 -0.05207 -0.01831 -0.05998 0.07051 0.02426 -0.02312 -0.03795 -0.03524 -0.02929 -0.22734 0.00020 -0.05411 0.00012 0.00032 0.08148 -0.00111 -0.28887 0.11454 0.02699 -0.00946 0.12333 -0.05049 0.16139 -0.36343 -0.03507 0.15929 0.03893 0.04041 -0.01432 0.07561 0.06252 0.08133 0.08197 -0.18462 0.12549 0.08082 -0.02073 -0.24725 0.05719 0.08384 -0.04274 -0.02571 -0.05600 0.12537 0.08257 -0.05464 0.08296 -0.24644 0.14347 -0.22688 0.00097 0.25098 0.00287 0.00315 1.29396 -0.05815 -5.36558 12.08007 -0.01536 -0.03341 0.03389 -0.00804 0.02346 -0.33005 0.03401 0.27932 -0.01894 0.82872 -0.01564 0.05189 0.01669 -0.04166 0.01098 -0.16858 0.99320 0.15897 -0.49968 -4.81707 -0.06723 -0.02039 -0.01206 -0.08421 -0.00853 0.11330 1.56035 -0.09275 -0.78750 -4.68073 -0.00034 0.00216 0.00900 -0.00399 0.00127 0.00347 -0.00027 -0.00962 0.00213 0.00054 -0.01045 0.00185 -0.01129 -0.00296 -0.00471 -0.00673 0.00188 0.01254 -0.00244 0.00147 0.02138 -0.00131 -0.01146 0.00439 0.00452 0.00031 -0.00247 0.01126 0.00400 0.00151 -0.00686 0.00088 -0.01647 -0.00429 0.01569 0.00749 -0.00040 0.01469 0.00163 -0.00301 0.00303 0.00016 0.00560 -0.00304 -0.01242 -0.00797 -0.00219 -0.00383 0.00466 -0.00378 0.02826 0.03879 -0.00001 0.00658 0.00001 0.00002 0.00562 -0.00001 -0.00103 0.00028 0.03822 0.06371 -0.00001 0.01220 0.00008 0.00004 0.02645 0.00002 -0.01471 0.01616 0.02101 0.01454 0.00008 0.02038 0.00012 0.00056 -0.39260 -0.00023 0.16702 0.57559 0.02673 0.02965 0.00022 0.03803 0.00019 0.00008 -2.64177 0.00164 2.95407 6.14088 0.00277 -0.00099 0.00757 -0.00168 0.00897 -0.01800 0.00034 0.00950 0.00133 -0.00113 -0.00377 -0.00043 0.00384 0.00245 0.00456 -0.00913 -0.00641 0.00481 0.00372 0.00486 0.00246 -0.00348 -0.00261 -0.00121 -0.00311 0.00623 -0.00849 -0.00328 0.00931 0.00382 0.01804 -0.00528 0.00001 -0.02197 -0.00008 -0.00003 -0.00198 0.00001 0.00716 -0.00821 0.02865 -0.00821 0.00002 -0.03564 -0.00014 -0.00004 -0.00346 0.00002 0.01142 -0.01369 -0.06894 0.04803 -0.03602 -0.01594 0.14087 0.07335 0.00523 0.00671 -0.00970 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0.02223 -0.01709 0.00136 0.01618 -0.00065 -0.00370 0.00794 -0.02768 -0.09546 -0.02046 0.03759 -0.05364 0.00202 0.04771 0.00595 -0.00116 0.00145 -0.00433 -0.04548 -0.00502 0.03725 -0.13434 -0.31103 0.00165 -0.16709 -0.08229 -0.00811 -0.00542 -0.03365 -0.01316 0.01282 -0.50206 -1.87539 0.86166 -1.03834 0.02385 0.00121 0.00142 0.00210 0.00132 0.00025 -0.00192 -0.00799 0.00066 -0.00220 -0.00077 -0.00303 0.00033 0.00338 0.00067 -0.00127 -0.00182 -0.00487 0.00493 -0.00300 0.00294 0.00309 -0.00142 0.00260 0.00013 -0.00044 -0.00184 -0.00177 0.00121 0.00062 0.00092 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 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 9 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 10 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 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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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|10 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|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10442 0.88459 0.18829 0.22971 0.22172 0.76147 0.46354 0.52044 0.49433 0.45710 0.26925 0.19557 0.16957 0.10370 0.01421 0.04088 0.06378 0.01612 0.01376 0.02433 0.01376 0.00905 0.26787 0.47965 0.01272 -0.04197 0.00539 0.00690 0.01339 1.10435 0.88474 0.20309 0.22789 0.21145 0.74999 0.50361 0.52833 0.49974 0.50473 0.34697 0.23650 0.14094 0.05513 0.05001 0.12275 0.06814 0.01993 0.01528 0.01988 0.00809 0.00985 1.09539 0.89599 0.27852 0.25854 0.25213 0.87086 0.63285 0.59932 0.58557 0.60402 0.47094 0.34297 0.28466 -0.24278 -0.04985 -0.06965 -0.08775 0.01181 0.00968 0.01514 0.00749 0.00743 1.09597 0.89542 0.23932 0.21577 0.27592 0.93886 0.55155 0.51528 0.62292 0.79838 0.36345 0.17651 0.29256 -0.09913 0.03051 0.06104 0.05657 0.01047 0.00923 0.02020 0.00989 0.00989 1.09582 0.89548 0.21498 0.26913 0.26294 0.91625 0.50746 0.60577 0.59866 0.79555 0.34234 0.32384 0.29773 -0.04807 0.00302 0.03641 -0.01517 0.01263 0.00611 0.00975 0.00983 0.01051 1.13259 0.85434 0.11015 0.17865 0.18012 0.64698 0.24763 0.32504 0.31889 0.25360 0.05629 0.01475 0.06347 -0.06948 0.00549 0.00580 -0.00901 0.07746 0.05197 0.09577 0.04216 0.04325 1.07784 0.91687 0.40040 0.41485 0.36498 1.07890 0.79960 0.82242 0.75490 0.86203 0.60432 0.61233 0.43911 -0.18619 0.03043 0.03195 0.01390 0.00203 0.00109 0.00098 0.00009 0.00010 1.07784 0.91686 0.39773 0.37153 0.41075 1.07878 0.79626 0.76392 0.81840 0.86556 0.59350 0.46306 0.58361 -0.18756 0.02516 0.01016 0.02636 0.00057 0.00032 0.00132 0.00123 0.00106 1.10433 0.88496 0.21778 0.18714 0.23488 0.73939 0.52392 0.46726 0.55450 0.49098 0.28153 0.16624 0.35163 0.13237 0.00586 -0.00109 0.00320 0.01214 0.00983 0.00422 0.01262 0.01914 0.26944 0.46628 0.02706 0.00516 0.00572 0.00336 0.01301 0.27086 0.47681 0.03308 -0.00642 0.01013 0.00342 0.00845 0.27087 0.47678 0.03270 -0.00652 0.00753 0.00915 0.00532 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C H C N N N B F F C H H H -0.259572 0.256047 -0.511382 0.226728 -0.090588 -0.150962 0.374071 -0.042922 -0.016405 -0.402843 0.209980 0.203677 0.204172 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 8 9 10 C C N N N B F F C -0.003525 -0.511382 0.226728 -0.090588 -0.150962 0.374071 -0.042922 -0.016405 0.214986 -0.00000 60.943 -19.361 84.812 10.293 -1.424 75.234 59.609 -14.561 79.846 8.481 2.639 77.685 -11.3482 -8.3220 -0.0005 0.0002 0.0005 5.8694 26.3806 70.1173 121.3585 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.8461 70.0788 121.2957 126.6132 266.1189 322.5473 351.8407 465.3515 604.7834 616.5223 687.9905 731.8260 749.6098 875.2882 1004.2285 1052.8678 1094.9282 1124.9583 1153.1447 1240.6347 1287.8126 1325.5519 1345.5783 1426.4006 1455.6508 1488.6617 1496.8397 1537.1218 1593.8004 3078.9392 3163.1304 3189.9525 3290.5604 1.0607 8.8572 7.5856 4.6795 4.9983 6.0564 6.1471 5.8140 11.6439 5.5959 6.0988 4.7939 7.2349 1.4808 6.5640 2.9596 2.5463 2.0912 1.3259 4.7232 3.8107 7.2327 12.0491 4.6664 1.4161 1.0373 1.2911 3.2616 5.9244 1.0330 1.1070 1.1048 1.1021 0.0004 0.0256 0.0658 0.0442 0.2086 0.3712 0.4483 0.7418 2.5093 1.2532 1.7008 1.5127 2.3953 0.6684 3.9002 1.9330 1.7986 1.5593 1.0388 4.2833 3.7236 7.4877 12.8535 5.5939 1.7679 1.3544 1.7044 4.5404 8.8666 5.7699 6.5257 6.6240 7.0308 0.1192 6.9270 2.9828 1.2615 4.3487 4.3287 8.1899 3.8019 18.4407 16.3623 40.5668 12.5340 25.1519 14.2198 40.8945 65.3419 21.0071 16.1205 0.0062 312.3109 36.8171 197.6228 328.1360 86.4997 6.2817 16.7853 51.5406 0.6973 251.4672 26.9902 7.4438 0.7388 3.9859 0.02 0.01 -0.01 0.04 0.02 -0.02 -0.00 -0.00 -0.00 0.02 0.01 -0.01 -0.01 -0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.00 0.02 0.01 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.01 0.46 0.24 -0.16 -0.36 -0.27 -0.37 -0.17 -0.00 0.57 0.12 0.06 -0.04 0.32 0.17 -0.11 -0.07 -0.04 0.03 0.04 0.02 -0.01 -0.22 -0.11 0.08 -0.27 -0.14 0.10 0.01 0.00 -0.00 -0.25 -0.13 0.09 0.36 0.18 -0.13 0.20 0.10 -0.07 0.36 0.18 -0.13 0.10 0.18 -0.19 0.28 0.01 0.06 0.07 -0.17 -0.05 0.14 -0.28 0.00 -0.00 -0.14 -0.21 0.03 -0.03 0.04 -0.06 0.08 -0.06 -0.08 0.01 -0.21 -0.01 -0.04 -0.08 -0.17 0.28 -0.09 0.14 -0.12 0.23 0.08 0.03 0.28 -0.02 0.20 0.33 0.16 -0.02 0.38 0.15 -0.03 0.33 0.29 0.15 -0.10 0.41 0.21 -0.14 0.24 0.12 -0.08 0.07 0.04 -0.03 -0.08 -0.04 0.03 0.03 0.01 -0.01 0.04 0.02 -0.01 -0.15 -0.08 0.05 -0.07 -0.03 0.02 -0.20 -0.10 0.07 -0.38 -0.20 0.13 -0.10 -0.27 0.21 -0.35 0.04 -0.05 0.04 0.02 -0.01 0.06 0.03 -0.02 -0.25 -0.13 0.09 0.29 0.15 -0.10 0.17 0.08 -0.06 -0.15 -0.08 0.05 -0.11 -0.06 0.04 0.05 0.02 -0.02 0.06 0.03 -0.02 -0.15 -0.07 0.05 -0.41 -0.21 0.14 -0.00 -0.39 0.25 -0.42 0.18 -0.10 0.01 -0.05 -0.06 -0.03 -0.00 -0.08 0.01 -0.02 0.01 0.04 -0.13 -0.08 0.06 -0.17 -0.06 0.08 -0.14 0.02 -0.04 0.13 0.07 -0.04 0.13 0.07 -0.18 0.22 -0.20 0.13 -0.08 0.25 -0.02 0.25 0.32 0.24 -0.18 0.39 0.23 -0.19 0.38 0.09 -0.05 0.19 0.14 -0.12 0.23 0.04 -0.03 0.06 0.08 -0.03 0.20 0.06 0.01 0.18 0.04 -0.01 0.11 -0.02 -0.05 -0.11 -0.18 0.25 -0.15 -0.04 -0.03 -0.17 0.01 -0.13 -0.17 0.17 -0.49 -0.24 -0.11 -0.01 -0.32 -0.11 -0.01 -0.32 -0.12 0.21 -0.03 -0.26 0.43 -0.14 -0.01 0.14 0.19 -0.05 0.00 -0.15 0.07 -0.16 -0.04 0.10 -0.04 0.24 0.00 -0.10 -0.13 -0.09 0.05 -0.18 0.09 -0.18 0.01 -0.00 0.08 0.11 -0.14 0.40 0.18 0.11 -0.02 0.25 0.10 -0.03 0.25 -0.01 -0.05 -0.10 -0.01 -0.04 -0.10 0.08 -0.13 0.04 -0.08 0.11 -0.06 -0.03 0.02 -0.05 -0.02 0.01 -0.03 0.22 -0.28 0.23 0.00 0.25 0.37 0.03 -0.28 -0.33 -0.14 0.26 -0.03 -0.16 0.30 -0.03 -0.13 0.24 -0.01 -0.12 0.24 -0.01 -0.23 -0.12 0.08 -0.61 -0.31 0.21 0.12 0.06 -0.04 0.20 0.10 -0.07 -0.04 -0.02 0.01 -0.15 -0.08 0.05 0.40 0.20 -0.14 -0.07 -0.04 0.02 -0.07 -0.04 0.03 0.02 0.01 -0.01 -0.05 -0.03 0.02 0.05 -0.18 0.04 -0.13 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