Gaussian 16 GINC-IRENE3524 ZOUBRITL MeQNH2BF2 TS1 ES64L-G16RevC.01 2-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=300 140.8667064 0 1 AuxInfo=1/0/N:1,3,2,7,13,14,15,6,5,4/E:(5,6)/CRV:2.3,3.3,4.4,9.2/rA:17nCC3C3NN2NB4HHHHHFFNHH/rB:;s2;s1s2;s4;s3s5;s3;s6;s7;s1;s1;s1;s7;s7;s2;s15;s15;/rC:1.6022,-.0725,-.0604;-.255,-1.6241,.6717;-1.6212,-1.5338,.5868;.2163,-.4885,.0968;-.7641,.2895,-.3326;-1.8509,-.3527,-.0307;-3.0424,-2.2172,.8978;-3.1643,-.4995,.0056;-3.8454,-1.1419,.3182;2.1606,-.8579,-.5678;1.6081,.8334,-.6613;2.0388,.1275,.9177;-3.3988,-3.4021,.1227;-3.4635,-2.2798,2.2943;.6467,-2.6453,1.2241;1.2418,-2.9919,.499;1.2048,-2.2405,1.9484; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQNH2BF2_TS1.log nprocshared=64 mem=30GB chk=MeQNH2BF2_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 MeQNH2BF2 TS1 Add virtual bond connecting atoms H9 and H8 Dist= 1.87D+00. Add virtual bond connecting atoms H8 and N6 Dist= 2.50D+00. Add virtual bond connecting atoms H9 and B7 Dist= 2.76D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 2 3 3 4 5 6 7 7 7 8 15 15 4 10 11 12 3 4 15 6 7 5 6 8 9 13 14 9 16 17 1.4555 1.0891 1.0872 1.0896 1.3718 1.3573 1.47 1.3524 1.6074 1.3232 1.298 1.3221 1.4619 1.46 1.46 0.987 1.0 1.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 4 10 10 11 3 3 4 2 2 6 1 1 2 4 3 3 5 3 3 3 9 9 13 6 7 2 2 16 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 9 15 15 15 10 11 12 11 12 12 4 15 15 6 7 7 2 5 5 6 5 8 8 9 13 14 13 14 14 9 8 16 17 17 109.415 107.6343 109.6994 109.9153 110.191 109.9434 105.3366 132.8302 121.8331 104.7673 147.2045 108.0281 127.9854 120.1592 111.8495 104.7117 113.3349 93.3931 153.2717 95.5202 117.2715 117.2772 104.6216 104.6139 113.7409 140.0418 103.0167 109.4712 109.4712 109.4713 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 11 11 12 12 4 4 15 15 3 3 15 15 3 3 4 4 2 2 7 7 2 2 2 6 6 6 1 2 4 4 3 5 3 13 14 6 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 5 5 6 6 7 7 7 8 4 4 4 4 4 4 3 3 3 3 4 4 4 4 15 15 15 15 6 6 6 6 7 7 7 7 7 7 5 5 6 6 8 8 9 9 9 9 2 5 2 5 2 5 6 7 6 7 1 5 1 5 16 17 16 17 5 8 5 8 9 13 14 9 13 14 6 6 3 8 9 9 8 8 8 7 54.411 -126.5557 173.8181 -7.1487 -66.5799 112.4534 -0.0184 179.8082 -179.9494 -0.1227 179.1314 0.0319 -0.9282 179.9723 119.8424 -120.1576 -60.0792 59.9208 -0.0003 179.8837 -179.9016 -0.0175 -179.8351 -70.2535 70.5908 -0.0113 109.5702 -109.5855 -179.2108 -0.0317 0.0193 -179.7233 0.0844 179.8476 0.0449 -120.0189 120.1127 -0.096 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 36 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.05331 0.00089 0.00224 0.00272 0.00333 0.00917 0.01067 0.01482 0.01859 0.02276 0.04381 0.04694 0.04851 0.05126 0.05954 0.06032 0.07170 0.07948 0.10754 0.12701 0.13135 0.13505 0.14232 0.15989 0.17014 0.17862 0.18349 0.20666 0.20722 0.24271 0.26493 0.29215 0.32707 0.33092 0.34767 0.35257 0.35866 0.37297 0.38818 0.43956 0.49591 0.50001 0.50353 0.50405 0.58475 1.179301448e-11 0.00000000e+00 Linear search 1 2 0.00015954 0.00000003 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.73917 2.06251 2.05433 2.06131 2.60801 2.56801 2.60192 2.55411 3.02419 2.53122 2.44160 2.51987 2.77222 2.59644 2.59437 1.84920 1.90647 1.90938 1.92640 1.87926 1.90833 1.91133 1.91905 1.91909 1.83503 2.31967 2.12591 1.82717 2.55920 1.89680 2.22087 2.11113 1.95118 1.81998 1.99128 1.61648 2.67533 1.66586 2.05275 2.05640 1.82381 1.82518 1.97307 2.45367 1.79195 1.97964 2.01720 1.94540 1.17507 -1.97246 -3.02262 0.11303 -0.93807 2.19758 0.00519 3.13948 3.06821 -0.08069 3.12285 -0.01326 0.04896 -3.08715 0.16812 2.44578 -3.06275 -0.78508 0.00467 3.13653 -3.13268 -0.00082 -3.13545 -1.22447 1.23410 -0.00132 1.90966 -1.91495 -3.12069 0.01581 -0.01248 -3.13245 0.00589 3.12772 0.00358 -2.09727 2.10869 -0.00708 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00004 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00002 0.00003 0.00008 0.00002 0.00012 0.00007 0.00011 0.00006 -0.00001 0.00016 0.00011 0.00029 -0.00003 0.00003 -0.00014 -0.00009 0.00041 0.00046 0.00055 0.00060 -0.00000 0.00010 -0.00010 0.00000 -0.00015 -0.00016 -0.00016 0.00003 0.00002 0.00002 0.00002 -0.00003 0.00002 -0.00022 -0.00008 0.00013 -0.00006 -0.00007 -0.00007 0.00011 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00004 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00002 0.00003 0.00008 0.00002 0.00012 0.00007 0.00011 0.00006 -0.00001 0.00016 0.00011 0.00029 -0.00003 0.00003 -0.00014 -0.00009 0.00041 0.00046 0.00055 0.00060 -0.00000 0.00010 -0.00010 0.00000 -0.00015 -0.00016 -0.00016 0.00003 0.00002 0.00002 0.00002 -0.00003 0.00002 -0.00022 -0.00008 0.00013 -0.00006 -0.00007 -0.00007 0.00011 2.73916 2.06251 2.05433 2.06132 2.60801 2.56799 2.60191 2.55411 3.02418 2.53123 2.44159 2.51988 2.77222 2.59646 2.59437 1.84919 1.90646 1.90938 1.92638 1.87928 1.90833 1.91137 1.91903 1.91907 1.83504 2.31969 2.12590 1.82717 2.55920 1.89680 2.22084 2.11115 1.95118 1.81997 1.99129 1.61647 2.67533 1.66586 2.05276 2.05640 1.82380 1.82519 1.97307 2.45368 1.79195 1.97966 2.01718 1.94543 1.17515 -1.97244 -3.02250 0.11310 -0.93796 2.19764 0.00518 3.13964 3.06832 -0.08040 3.12282 -0.01323 0.04882 -3.08724 0.16853 2.44624 -3.06220 -0.78448 0.00467 3.13664 -3.13279 -0.00082 -3.13560 -1.22463 1.23394 -0.00128 1.90969 -1.91493 -3.12067 0.01578 -0.01246 -3.13266 0.00580 3.12785 0.00352 -2.09734 2.10862 -0.00697 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000804 0.000160 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.403325e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 2 3 3 4 5 6 7 7 7 8 15 15 4 10 11 12 3 4 15 6 7 5 6 8 9 13 14 9 16 17 1.4495 1.0914 1.0871 1.0908 1.3801 1.3589 1.3769 1.3516 1.6003 1.3395 1.292 1.3335 1.467 1.374 1.3729 0.9786 1.0089 1.0104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 10 10 11 3 3 4 2 2 6 1 1 2 4 3 3 5 3 3 3 9 9 13 6 7 2 2 16 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 9 15 15 15 10 11 12 11 12 12 4 15 15 6 7 7 2 5 5 6 5 8 8 9 13 14 13 14 14 9 8 16 17 17 110.3743 107.6737 109.3395 109.5112 109.9537 109.9556 105.1397 132.9075 121.8056 104.6893 146.6314 108.6784 127.2465 120.9586 111.7942 104.277 114.0922 92.6174 153.2849 95.4468 117.6139 117.8233 104.4965 104.5752 113.0487 140.5852 102.6712 113.425 115.5772 111.463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 11 12 12 4 4 15 15 3 3 15 15 3 3 4 4 2 2 7 7 2 2 2 6 6 6 1 2 4 4 3 5 3 13 14 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 5 5 6 6 7 7 7 4 4 4 4 4 4 3 3 3 3 4 4 4 4 15 15 15 15 6 6 6 6 7 7 7 7 7 7 5 5 6 6 8 8 9 9 9 2 5 2 5 2 5 6 7 6 7 1 5 1 5 16 17 16 17 5 8 5 8 9 13 14 9 13 14 6 6 3 8 9 9 8 8 8 67.3268 -113.0134 -173.1835 6.4763 -53.7475 125.9123 0.2974 179.8787 175.7955 -4.6231 178.9261 -0.7597 2.8051 -176.8807 9.6324 140.1331 -175.4825 -44.9818 0.2674 179.71 -179.4895 -0.0469 -179.6481 -70.157 70.7088 -0.0755 109.4155 -109.7186 -178.8026 0.9057 -0.7148 -179.4761 0.3373 179.2054 0.2051 -120.1646 120.8188 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 1 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 1 No pseudopotential on this center. 13 9 No pseudopotential on this center. 14 9 No pseudopotential on this center. 15 7 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.8667064 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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 14 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 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 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 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 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 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|14 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 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|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10433 0.88492 0.17754 0.22977 0.23244 0.74085 0.44880 0.54480 0.55084 0.48916 0.13070 0.32802 0.34468 0.08263 -0.00669 -0.00651 0.01427 0.00978 0.01224 0.00901 0.01469 0.01151 1.10450 0.88485 0.23283 0.19436 0.19425 0.75206 0.53010 0.47276 0.48423 0.44376 0.14877 0.10815 0.28352 0.13541 0.09295 0.10750 0.05889 0.01146 0.01919 0.01835 0.03498 0.02983 1.10445 0.88462 0.24524 0.20819 0.18239 0.76356 0.54432 0.49524 0.46323 0.50042 0.14656 0.17879 0.28630 0.19597 0.11016 0.04467 0.03851 0.00956 0.01153 0.01297 0.02427 0.01533 1.09540 0.89596 0.25234 0.25985 0.27655 0.87296 0.58683 0.59702 0.62938 0.60304 0.29464 0.31808 0.46730 -0.34238 -0.00436 -0.02776 -0.04291 0.00750 0.00930 0.00729 0.01419 0.01474 1.09591 0.89542 0.20659 0.28289 0.24563 0.93204 0.50171 0.63326 0.56479 0.82025 0.10155 0.31297 0.37610 0.08888 0.15120 0.09095 0.02818 0.00725 0.01401 0.00791 0.00927 0.02171 1.09559 0.89574 0.27199 0.25178 0.24611 0.89490 0.62273 0.57796 0.57066 0.70966 0.32245 0.29170 0.43287 -0.48128 0.19722 -0.07003 -0.02517 0.00696 0.00777 0.00683 0.01446 0.01225 1.13308 0.85508 0.14664 0.12294 0.12762 0.62406 0.35620 0.30803 0.29646 0.16906 0.07649 0.10957 0.11999 -0.09717 0.00912 0.00753 0.00381 0.06675 0.04726 0.06513 0.03850 0.04247 0.18800 0.42888 0.00223 -0.00507 0.03424 0.01543 0.00619 0.25554 0.60690 0.18747 -0.00706 0.00737 0.00477 0.00174 0.27063 0.47372 0.03032 -0.00310 0.00602 0.00905 0.00707 0.26890 0.46590 0.01275 -0.00273 0.00300 0.01132 0.00781 0.27058 0.47150 0.01944 -0.00658 0.00487 0.00530 0.01175 1.07787 0.91686 0.40985 0.36885 0.39492 1.07914 0.80930 0.75110 0.78900 0.89110 0.63312 0.53305 0.59731 -0.14870 0.03397 0.00076 0.03947 0.00034 0.00023 0.00102 0.00065 0.00050 1.07787 0.91686 0.40828 0.41162 0.35372 1.07913 0.80704 0.81220 0.73015 0.89116 0.62951 0.63880 0.49520 -0.14865 0.03339 0.03598 0.00492 0.00138 0.00074 0.00051 0.00006 0.00005 1.09539 0.89591 0.25958 0.27620 0.25373 0.85518 0.59688 0.62429 0.58217 0.72082 0.41860 0.49212 0.37514 -0.13675 -0.00089 0.03689 -0.01981 0.00195 0.00865 0.00524 0.00277 0.00571 0.27415 0.40502 -0.00763 -0.00898 0.01438 0.01508 0.01411 0.27408 0.40578 -0.00655 -0.00849 0.01393 0.01301 0.01656 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C C N N N B H H H H H F F N H H -0.347781 -0.342685 -0.466274 0.215062 -0.388465 0.146832 0.371371 0.330103 -0.056735 0.206290 0.233040 0.223141 -0.179720 -0.179940 -0.349779 0.293875 0.291664 -0.00000 9.4167 3.7300 -1.6407 10.2606 -70.3639 -76.9270 -63.9405 -23.0494 10.1571 7.0580 0.0465 -6.5165 6.4700 -23.0494 10.1571 7.0580 273.6117 311.3361 -105.8694 143.2666 142.8131 -59.7974 96.9276 97.4443 -51.7548 -23.7549 -1828.5923 -1469.4224 -383.1031 -702.0125 295.7197 -690.5523 288.0549 253.0276 260.9563 -677.6447 -406.5552 -308.3821 139.7642 108.7061 -212.6953 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.8667064 AuxInfo=1/0/N:1,3,2,7,13,14,15,6,5,4/E:(5,6)/CRV:2.3,3.3,4.4,9.2/rA:17nCC3C3NN2NB4HHHHHFFNHH/rB:;s2;s1s2;s4;s3s5;s3;s6;s7;s1;s1;s1;s7;s7;s2;s15;s15;/rC:1.6123,.0602,-.0027;-.1889,-1.5542,.6914;-1.5634,-1.524,.5706;.2436,-.4026,.1138;-.773,.3244,-.3679;-1.8255,-.3642,-.072;-2.9473,-2.2735,.8604;-3.1406,-.5846,-.0615;-3.7938,-1.2462,.2437;2.1767,-.5882,-.6751;1.5862,1.0688,-.4076;2.0765,.0672,.9844;-3.2153,-3.4152,.1445;-3.379,-2.3414,2.1618;.6788,-2.4263,1.3098;.2349,-3.2732,1.6313;1.5315,-2.6244,.8052; 0.000000 2.516378 0.000000 3.594820 1.380100 0.000000 1.449505 1.358932 2.175090 0.000000 2.427502 2.234383 2.218515 1.339462 0.000000 3.464537 2.162738 1.351577 2.077763 1.292037 0.000000 5.194278 2.855660 1.600332 3.773476 3.603481 2.402756 0.000000 4.796718 3.196767 1.941513 3.393565 2.554484 1.333456 1.933760 0.000000 5.567114 3.645629 2.271306 4.126605 3.459173 2.179877 1.466995 0.978554 0.000000 1.091434 2.897713 4.051619 2.096156 3.102923 4.053577 5.608343 5.352565 6.076519 0.000000 1.087106 3.352430 4.195124 2.059042 2.474238 3.715632 5.773337 5.019579 5.893059 1.779210 0.000000 1.090801 2.801185 3.993929 2.082819 3.164573 4.065405 5.543705 5.360615 6.060841 1.787076 1.783553 0.000000 5.950232 3.594665 2.547005 4.586963 4.495749 3.359628 1.373978 2.839071 2.246997 6.143078 6.592827 6.390260 0.000000 5.946887 3.599820 2.548886 4.590881 4.505211 3.363447 1.372883 2.843593 2.247340 6.479833 6.548651 6.078662 2.291214 0.000000 2.962498 1.376879 2.527427 2.390557 3.533922 3.526064 3.657059 4.456421 4.746918 3.092284 3.998497 2.876932 4.183297 4.147203 0.000000 3.959649 2.004505 2.723725 3.247003 4.237401 3.950820 3.423468 4.635489 4.718512 4.037319 4.983582 3.868909 3.759585 3.769635 1.008859 0.000000 2.804667 2.029269 3.293022 2.659466 3.922016 4.140927 4.492854 5.171056 5.529299 2.598817 3.887548 2.752040 4.857345 5.102324 1.010399 1.668731 0.000000 2.5793711 0.8153275 0.7096603 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111 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=1399445605. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 48 vectors produced by pass 0 Test12= 1.63D-14 1.85D-09 XBig12= 2.12D-01 1.25D-01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.63D-14 1.85D-09 XBig12= 1.64D-02 4.02D-02. 48 vectors produced by pass 2 Test12= 1.63D-14 1.85D-09 XBig12= 5.03D-04 4.48D-03. 48 vectors produced by pass 3 Test12= 1.63D-14 1.85D-09 XBig12= 5.96D-06 3.99D-04. 48 vectors produced by pass 4 Test12= 1.63D-14 1.85D-09 XBig12= 4.92D-08 2.81D-05. 48 vectors produced by pass 5 Test12= 1.63D-14 1.85D-09 XBig12= 3.61D-10 1.94D-06. 48 vectors produced by pass 6 Test12= 1.63D-14 1.85D-09 XBig12= 2.36D-12 1.72D-07. 21 vectors produced by pass 7 Test12= 1.63D-14 1.85D-09 XBig12= 1.30D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 357 with 54 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 99.203 3.826 93.198 -0.829 -14.335 72.522 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 6 6 6 7 7 7 5 1 1 1 1 1 9 9 7 1 1 -0.001379506 -0.000495582 0.000032181 0.029183556 -0.032982489 0.017887432 -0.004635450 -0.005113727 0.002388776 -0.000554395 0.007890081 -0.004059385 -0.001437584 0.002857973 -0.001519994 -0.001477676 -0.003569929 0.001770990 -0.020912026 -0.027659823 0.013657479 0.005439595 0.002440616 -0.001096121 -0.000164253 -0.007401263 0.003820017 0.000555405 0.000338945 -0.000083190 -0.000351267 -0.000160755 0.000146063 0.000587114 0.000002292 0.000018132 0.010932131 0.038232596 0.027650111 0.013136770 -0.000161533 -0.046593213 -0.043049513 0.029062357 -0.016035291 0.007286780 -0.006340599 -0.007810230 0.006840318 0.003060841 0.009826241 0.046593213 0.015257238 8 -562.096566492 PT181573.100S Tue Mar 2 18:16:48 2021 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 13 14 15 C C C N N N B F F N 0.314691 -0.342685 -0.466274 0.215062 -0.388465 0.476935 0.314636 -0.179720 -0.179940 0.235760 -0.00000 -14.47390 -10.39292 -10.35021 -10.30864 -6.93589 -1.29275 -1.26299 -1.24606 -1.07664 -1.03516 -0.92517 -0.87043 -0.76248 -0.73663 -0.67705 -0.64083 -0.62140 -0.61474 -0.59516 -0.57979 -0.57508 -0.55084 -0.53418 -0.53135 -0.51999 -0.48829 -0.47097 -0.46155 -0.44749 -0.43435 -0.39610 -0.37735 -0.32435 0.03126 0.03911 0.05260 0.06059 0.06957 0.07832 0.08321 0.08507 0.08847 0.10213 0.10686 0.11251 0.11711 0.12200 0.13664 0.13982 0.14907 0.15761 0.16562 0.16843 0.17882 0.18391 0.19684 0.19939 0.20856 0.21125 0.21679 0.22570 0.23130 0.24016 0.24367 0.24785 0.25003 0.26540 0.28169 0.28407 0.28665 0.29915 0.30127 0.30672 0.31451 0.32667 0.32997 0.33404 0.34041 0.35584 0.35954 0.37173 0.38048 0.38421 0.38618 0.40263 0.40868 0.41895 0.42124 0.43070 0.45637 0.46273 0.46413 0.48223 0.49175 0.50734 0.51161 0.53471 0.55564 0.55895 0.57149 0.58117 0.59171 0.61192 0.63640 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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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 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|14 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 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|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10432 0.88494 0.18062 0.22789 0.23188 0.73884 0.45433 0.54057 0.55022 0.50020 0.13848 0.34387 0.33798 0.11404 -0.00909 0.01858 0.01461 0.01035 0.01450 0.00697 0.01498 0.01138 1.10444 0.88480 0.23920 0.20191 0.19025 0.75787 0.53764 0.47864 0.47670 0.38738 0.12844 0.08136 0.25478 0.15880 -0.00956 -0.01439 0.07384 0.01728 0.02526 0.01796 0.03295 0.02981 1.10436 0.88468 0.23915 0.21184 0.19147 0.75441 0.53474 0.50102 0.48063 0.50258 0.12304 0.20399 0.30963 0.22237 0.05605 0.10945 0.03273 0.00967 0.01083 0.01252 0.02315 0.01542 1.09536 0.89600 0.24980 0.25628 0.28564 0.86534 0.58328 0.59272 0.64611 0.61429 0.29012 0.33833 0.47932 -0.30475 -0.05122 -0.00898 -0.04998 0.00736 0.00930 0.00657 0.01400 0.01375 1.09591 0.89543 0.20274 0.28071 0.25135 0.93035 0.49468 0.62941 0.57487 0.82218 0.10383 0.32160 0.38229 0.05845 0.14186 0.08541 0.02421 0.00719 0.01416 0.00779 0.00902 0.02114 1.09560 0.89573 0.27642 0.24919 0.24401 0.89571 0.62914 0.57349 0.56621 0.70760 0.33324 0.28587 0.42449 -0.43073 0.18064 -0.05768 -0.03197 0.00770 0.00789 0.00735 0.01411 0.01259 1.13268 0.85474 0.14959 0.14196 0.15087 0.62885 0.35480 0.31886 0.30624 0.17958 0.06985 0.09388 0.12441 -0.08065 0.01771 0.00186 0.00415 0.07715 0.05581 0.07839 0.04249 0.05210 0.18912 0.42975 0.01936 0.00127 0.03283 0.01661 0.00596 0.25747 0.60615 0.20579 -0.01252 0.00712 0.00482 0.00174 0.27085 0.47588 0.02821 -0.01172 0.00596 0.00743 0.00845 0.26912 0.46654 0.01883 0.00213 0.00306 0.01279 0.00631 0.26996 0.46880 0.03202 -0.01124 0.00505 0.00472 0.01201 1.07784 0.91686 0.41009 0.37148 0.39898 1.07526 0.81269 0.75995 0.79904 0.87627 0.62387 0.50094 0.58029 -0.16625 0.02758 -0.00118 0.04266 0.00046 0.00027 0.00130 0.00090 0.00064 1.07784 0.91686 0.40639 0.41168 0.36248 1.07534 0.80756 0.81560 0.74859 0.87596 0.61276 0.62697 0.46444 -0.16705 0.02524 0.03232 0.00932 0.00170 0.00103 0.00068 0.00010 0.00009 1.09523 0.89600 0.25055 0.26059 0.29631 0.83813 0.58036 0.59927 0.65858 0.69410 0.34467 0.39100 0.53352 -0.07830 -0.01221 0.02437 0.03966 0.00306 0.00724 0.00317 0.00379 0.00624 0.26767 0.40418 -0.03140 -0.00831 0.00974 0.01818 0.01482 0.26809 0.40777 0.00685 -0.00756 0.01885 0.00973 0.01487 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C C N N N B H H H H H F F N H H -0.430473 -0.055354 -0.533742 0.171373 -0.354583 0.113393 0.244691 0.305105 -0.070567 0.214941 0.221208 0.218663 -0.109940 -0.105906 -0.435332 0.325123 0.281401 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 34 35 36 37 38 39 40 41 42 43 O O O O O V V V V V -0.447490 -0.434346 -0.396099 -0.377349 -0.324351 0.031258 0.039112 0.052601 0.060589 0.069574 2.210951 2.033609 1.738633 1.943444 1.670224 0.197290 1.938521 0.181424 0.188214 0.217137 5.602467592626D+02 8.1602 0.9366 -1.0252 8.2775 -69.1365 -62.9772 -64.7213 -18.3982 6.1674 1.8819 -3.5248 2.6345 0.8904 -18.3982 6.1674 1.8819 251.8114 247.3680 -106.8044 128.2798 131.2022 -56.9827 80.7841 88.1160 -24.5755 -16.3926 -1677.9407 -1228.0751 -375.5668 -642.2849 249.2780 -647.6077 175.2710 196.9608 251.2724 -625.7988 -377.5892 -262.3294 134.6313 89.8936 -185.0854 0 -562.0965665 6.824E-9 2.987E-6 -2.6206252,1.9586643,0.6619609,-13.6785825,4.5853336,1.3991718 C01 [X(C3H7B1F2N4)] 3.2104582 0.3684809 -0.4033355 -0.000000119 0.000002099 0.000003604 -0.000001254 0.000004098 0.000005585 0.000000506 -0.000002030 -0.000004708 -0.000000061 -0.000002088 0.000000276 0.000000937 0.000001316 0.000002226 0.000000846 0.000000155 -0.000000627 -0.000000424 0.000002940 -0.000001456 0.000000646 0.000002351 0.000001195 0.000000348 -0.000000788 -0.000004338 0.000000283 0.000001034 0.000006234 0.000000366 0.000002631 0.000008503 0.000000033 -0.000001737 0.000004898 -0.000000210 -0.000001705 -0.000008487 -0.000001428 -0.000004194 -0.000004101 -0.000000093 -0.000003278 -0.000001666 -0.000001290 -0.000002230 -0.000005029 0.000000914 0.000001425 -0.000002108 140.8667064 AuxInfo=1/0/N:1,3,2,7,13,14,15,6,5,4/E:(5,6)/CRV:2.3,3.3,4.4,9.2/rA:17nCC3C3NN2NB4HHHHHFFNHH/rB:;s2;s1s2;s4;s3s5;s3;s6;s7;s1;s1;s1;s7;s7;s2;s15;s15;/rC:1.6123,.0602,-.0027;-.1889,-1.5542,.6914;-1.5634,-1.524,.5706;.2436,-.4026,.1138;-.773,.3244,-.3679;-1.8255,-.3642,-.072;-2.9473,-2.2735,.8604;-3.1406,-.5846,-.0615;-3.7938,-1.2462,.2437;2.1767,-.5882,-.6751;1.5862,1.0688,-.4076;2.0765,.0672,.9844;-3.2153,-3.4152,.1445;-3.379,-2.3414,2.1618;.6788,-2.4263,1.3098;.2349,-3.2732,1.6313;1.5315,-2.6244,.8052; Gaussian 16 GINC-IRENE3524 ZOUBRITL MeQNH2BF2 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 0 140.8667064 AuxInfo=1/0/N:1,3,2,7,13,14,15,6,5,4/E:(5,6)/CRV:2.3,3.3,4.4,9.2/rA:17nCC3C3NN2NB4HHHHHFFNHH/rB:;s2;s1s2;s4;s3s5;s3;s6;s7;s1;s1;s1;s7;s7;s2;s15;s15;/rC:1.6123,.0602,-.0027;-.1889,-1.5542,.6914;-1.5634,-1.524,.5706;.2436,-.4026,.1138;-.773,.3244,-.3679;-1.8255,-.3642,-.072;-2.9473,-2.2735,.8604;-3.1406,-.5846,-.0615;-3.7938,-1.2462,.2437;2.1767,-.5882,-.6751;1.5862,1.0688,-.4076;2.0765,.0672,.9844;-3.2153,-3.4152,.1445;-3.379,-2.3414,2.1618;.6788,-2.4263,1.3098;.2349,-3.2732,1.6313;1.5315,-2.6244,.8052; MeQNH2BF2 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 1 1 1 1 2 2 2 3 3 4 5 6 7 7 7 8 15 15 4 10 11 12 3 4 15 6 7 5 6 8 9 13 14 9 16 17 1.4495 1.0914 1.0871 1.0908 1.3801 1.3589 1.3769 1.3516 1.6003 1.3395 1.292 1.3335 1.467 1.374 1.3729 0.9786 1.0089 1.0104 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 4 10 10 11 3 3 4 2 2 6 1 1 2 4 3 3 5 3 3 3 9 9 13 6 7 2 2 16 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 9 15 15 15 10 11 12 11 12 12 4 15 15 6 7 7 2 5 5 6 5 8 8 9 13 14 13 14 14 9 8 16 17 17 110.3743 107.6737 109.3395 109.5112 109.9537 109.9556 105.1397 132.9075 121.8056 104.6893 146.6314 108.6784 127.2465 120.9586 111.7942 104.277 114.0922 92.6174 153.2849 95.4468 117.6139 117.8233 104.4965 104.5752 113.0487 140.5852 102.6712 113.425 115.5772 111.463 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 11 11 12 12 4 4 15 15 3 3 15 15 3 3 4 4 2 2 7 7 2 2 2 6 6 6 1 2 4 4 3 5 3 13 14 6 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 5 5 6 6 7 7 7 8 4 4 4 4 4 4 3 3 3 3 4 4 4 4 15 15 15 15 6 6 6 6 7 7 7 7 7 7 5 5 6 6 8 8 9 9 9 9 2 5 2 5 2 5 6 7 6 7 1 5 1 5 16 17 16 17 5 8 5 8 9 13 14 9 13 14 6 6 3 8 9 9 8 8 8 7 67.3268 -113.0134 -173.1835 6.4763 -53.7475 125.9123 0.2974 179.8787 175.7955 -4.6231 178.9261 -0.7597 2.8051 -176.8807 9.6324 140.1331 -175.4825 -44.9818 0.2674 179.71 -179.4895 -0.0469 -179.6481 -70.157 70.7088 -0.0755 109.4155 -109.7186 -178.8026 0.9057 -0.7148 -179.4761 0.3373 179.2054 0.2051 -120.1646 120.8188 -0.4055 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.04816 0.00102 0.00224 0.00242 0.00374 0.00871 0.00920 0.01661 0.02103 0.02284 0.04391 0.04571 0.04852 0.05144 0.05997 0.06026 0.07921 0.09112 0.11560 0.12933 0.13473 0.13579 0.14312 0.14711 0.15300 0.18112 0.18956 0.19956 0.21906 0.24097 0.25178 0.29972 0.32656 0.34258 0.34654 0.35795 0.37625 0.38442 0.38701 0.43576 0.47237 0.47845 0.50484 0.51251 0.57775 R12 R16 R13 A19 A18 1 0.66615 -0.53468 0.28551 0.20694 -0.15283 A26 A11 A24 A23 D24 Angle between quadratic step and forces= 71.48 degrees. 1 2 0.00014873 0.00000003 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.73917 2.06251 2.05433 2.06131 2.60801 2.56801 2.60192 2.55411 3.02419 2.53122 2.44160 2.51987 2.77222 2.59644 2.59437 1.84920 1.90647 1.90938 1.92640 1.87926 1.90833 1.91133 1.91905 1.91909 1.83503 2.31967 2.12591 1.82717 2.55920 1.89680 2.22087 2.11113 1.95118 1.81998 1.99128 1.61648 2.67533 1.66586 2.05275 2.05640 1.82381 1.82518 1.97307 2.45367 1.79195 1.97964 2.01720 1.94540 1.17507 -1.97246 -3.02262 0.11303 -0.93807 2.19758 0.00519 3.13948 3.06821 -0.08069 3.12285 -0.01326 0.04896 -3.08715 0.16812 2.44578 -3.06275 -0.78508 0.00467 3.13653 -3.13268 -0.00082 -3.13545 -1.22447 1.23410 -0.00132 1.90966 -1.91495 -3.12069 0.01581 -0.01248 -3.13245 0.00589 3.12772 0.00358 -2.09727 2.10869 -0.00708 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 -0.00007 -0.00002 0.00015 0.00007 0.00024 -0.00002 0.00003 -0.00010 -0.00005 0.00041 0.00048 0.00051 0.00058 -0.00000 0.00009 -0.00010 -0.00000 -0.00013 -0.00014 -0.00014 0.00004 0.00003 0.00003 0.00001 -0.00003 0.00002 -0.00019 -0.00008 0.00011 -0.00007 -0.00008 -0.00007 0.00012 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00003 -0.00003 -0.00008 -0.00001 -0.00006 -0.00001 -0.00007 -0.00002 0.00015 0.00007 0.00024 -0.00002 0.00003 -0.00010 -0.00005 0.00041 0.00048 0.00051 0.00058 -0.00000 0.00009 -0.00010 -0.00000 -0.00013 -0.00014 -0.00014 0.00004 0.00003 0.00003 0.00001 -0.00003 0.00002 -0.00019 -0.00008 0.00011 -0.00007 -0.00008 -0.00007 0.00012 2.73916 2.06251 2.05433 2.06132 2.60801 2.56800 2.60191 2.55411 3.02419 2.53123 2.44159 2.51987 2.77222 2.59645 2.59437 1.84920 1.90646 1.90937 1.92639 1.87927 1.90834 1.91135 1.91904 1.91907 1.83504 2.31967 2.12591 1.82717 2.55920 1.89680 2.22086 2.11114 1.95118 1.81997 1.99129 1.61647 2.67533 1.66586 2.05276 2.05640 1.82380 1.82519 1.97307 2.45368 1.79195 1.97966 2.01720 1.94543 1.17504 -1.97254 -3.02263 0.11297 -0.93809 2.19752 0.00517 3.13963 3.06828 -0.08045 3.12283 -0.01323 0.04886 -3.08720 0.16853 2.44627 -3.06223 -0.78450 0.00467 3.13663 -3.13278 -0.00082 -3.13558 -1.22461 1.23396 -0.00128 1.90969 -1.91492 -3.12068 0.01578 -0.01246 -3.13264 0.00580 3.12783 0.00351 -2.09735 2.10861 -0.00696 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000796 0.000149 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.982042e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 2 3 3 4 5 6 7 7 7 8 15 15 4 10 11 12 3 4 15 6 7 5 6 8 9 13 14 9 16 17 1.4495 1.0914 1.0871 1.0908 1.3801 1.3589 1.3769 1.3516 1.6003 1.3395 1.292 1.3335 1.467 1.374 1.3729 0.9786 1.0089 1.0104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 10 10 11 3 3 4 2 2 6 1 1 2 4 3 3 5 3 3 3 9 9 13 6 7 2 2 16 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 9 15 15 15 10 11 12 11 12 12 4 15 15 6 7 7 2 5 5 6 5 8 8 9 13 14 13 14 14 9 8 16 17 17 110.3743 107.6737 109.3395 109.5112 109.9537 109.9556 105.1397 132.9075 121.8056 104.6893 146.6314 108.6784 127.2465 120.9586 111.7942 104.277 114.0922 92.6174 153.2849 95.4468 117.6139 117.8233 104.4965 104.5752 113.0487 140.5852 102.6712 113.425 115.5772 111.463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 11 12 12 4 4 15 15 3 3 15 15 3 3 4 4 2 2 7 7 2 2 2 6 6 6 1 2 4 4 3 5 3 13 14 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 5 5 6 6 7 7 7 4 4 4 4 4 4 3 3 3 3 4 4 4 4 15 15 15 15 6 6 6 6 7 7 7 7 7 7 5 5 6 6 8 8 9 9 9 2 5 2 5 2 5 6 7 6 7 1 5 1 5 16 17 16 17 5 8 5 8 9 13 14 9 13 14 6 6 3 8 9 9 8 8 8 67.3268 -113.0134 -173.1835 6.4763 -53.7475 125.9123 0.2974 179.8787 175.7955 -4.6231 178.9261 -0.7597 2.8051 -176.8807 9.6324 140.1331 -175.4825 -44.9818 0.2674 179.71 -179.4895 -0.0469 -179.6481 -70.157 70.7088 -0.0755 109.4155 -109.7186 -178.8026 0.9057 -0.7148 -179.4761 0.3373 179.2054 0.2051 -120.1646 120.8188 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2.516378 0.000000 3.594820 1.380100 0.000000 1.449505 1.358932 2.175090 0.000000 2.427502 2.234383 2.218515 1.339462 0.000000 3.464537 2.162738 1.351577 2.077763 1.292037 0.000000 5.194278 2.855660 1.600332 3.773476 3.603481 2.402756 0.000000 4.796718 3.196767 1.941513 3.393565 2.554484 1.333456 1.933760 0.000000 5.567114 3.645629 2.271306 4.126605 3.459173 2.179877 1.466995 0.978554 0.000000 1.091434 2.897713 4.051619 2.096156 3.102923 4.053577 5.608343 5.352565 6.076519 0.000000 1.087106 3.352430 4.195124 2.059042 2.474238 3.715632 5.773337 5.019579 5.893059 1.779210 0.000000 1.090801 2.801185 3.993929 2.082819 3.164573 4.065405 5.543705 5.360615 6.060841 1.787076 1.783553 0.000000 5.950232 3.594665 2.547005 4.586963 4.495749 3.359628 1.373978 2.839071 2.246997 6.143078 6.592827 6.390260 0.000000 5.946887 3.599820 2.548886 4.590881 4.505211 3.363447 1.372883 2.843593 2.247340 6.479833 6.548651 6.078662 2.291214 0.000000 2.962498 1.376879 2.527427 2.390557 3.533922 3.526064 3.657059 4.456421 4.746918 3.092284 3.998497 2.876932 4.183297 4.147203 0.000000 3.959649 2.004505 2.723725 3.247003 4.237401 3.950820 3.423468 4.635489 4.718512 4.037319 4.983582 3.868909 3.759585 3.769635 1.008859 0.000000 2.804667 2.029269 3.293022 2.659466 3.922016 4.140927 4.492854 5.171056 5.529299 2.598817 3.887548 2.752040 4.857345 5.102324 1.010399 1.668731 0.000000 2.5793711 0.8153275 0.7096603 1 -562.096566492 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111 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=1399445605. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.63D-14 1.85D-09 XBig12= 4.01D+01 3.36D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.63D-14 1.85D-09 XBig12= 8.00D+00 5.23D-01. 51 vectors produced by pass 2 Test12= 1.63D-14 1.85D-09 XBig12= 1.37D-01 4.89D-02. 51 vectors produced by pass 3 Test12= 1.63D-14 1.85D-09 XBig12= 1.23D-03 5.53D-03. 51 vectors produced by pass 4 Test12= 1.63D-14 1.85D-09 XBig12= 1.17D-05 4.05D-04. 51 vectors produced by pass 5 Test12= 1.63D-14 1.85D-09 XBig12= 7.91D-08 3.50D-05. 51 vectors produced by pass 6 Test12= 1.63D-14 1.85D-09 XBig12= 5.29D-10 3.00D-06. 20 vectors produced by pass 7 Test12= 1.63D-14 1.85D-09 XBig12= 2.89D-12 1.84D-07. 3 vectors produced by pass 8 Test12= 1.63D-14 1.85D-09 XBig12= 1.61D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 380 with 54 vectors. Isotropic polarizability for W= 0.000000 91.30 Bohr**3. 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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 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 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 14 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 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 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 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 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 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|14 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 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|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10432 0.88494 0.18062 0.22789 0.23188 0.73884 0.45433 0.54057 0.55022 0.50020 0.13848 0.34387 0.33798 0.11404 -0.00909 0.01858 0.01461 0.01035 0.01450 0.00697 0.01498 0.01138 1.10444 0.88480 0.23920 0.20191 0.19025 0.75787 0.53764 0.47864 0.47670 0.38738 0.12844 0.08136 0.25478 0.15880 -0.00956 -0.01439 0.07384 0.01728 0.02526 0.01796 0.03295 0.02981 1.10436 0.88468 0.23915 0.21184 0.19147 0.75441 0.53474 0.50102 0.48063 0.50258 0.12304 0.20399 0.30963 0.22237 0.05605 0.10945 0.03273 0.00967 0.01083 0.01252 0.02315 0.01542 1.09536 0.89600 0.24980 0.25628 0.28564 0.86534 0.58328 0.59272 0.64611 0.61429 0.29012 0.33833 0.47932 -0.30475 -0.05122 -0.00898 -0.04998 0.00736 0.00930 0.00657 0.01400 0.01375 1.09591 0.89543 0.20274 0.28071 0.25135 0.93035 0.49468 0.62941 0.57487 0.82218 0.10383 0.32160 0.38229 0.05845 0.14186 0.08541 0.02421 0.00719 0.01416 0.00779 0.00902 0.02114 1.09560 0.89573 0.27642 0.24919 0.24401 0.89571 0.62914 0.57349 0.56621 0.70760 0.33324 0.28587 0.42449 -0.43073 0.18064 -0.05768 -0.03197 0.00770 0.00789 0.00735 0.01411 0.01259 1.13268 0.85474 0.14959 0.14196 0.15087 0.62885 0.35480 0.31886 0.30624 0.17958 0.06985 0.09388 0.12441 -0.08065 0.01771 0.00186 0.00415 0.07715 0.05581 0.07839 0.04249 0.05210 0.18912 0.42975 0.01936 0.00127 0.03283 0.01661 0.00596 0.25747 0.60615 0.20579 -0.01252 0.00712 0.00482 0.00174 0.27085 0.47588 0.02821 -0.01172 0.00596 0.00743 0.00845 0.26912 0.46654 0.01883 0.00213 0.00306 0.01279 0.00631 0.26996 0.46880 0.03202 -0.01124 0.00505 0.00472 0.01201 1.07784 0.91686 0.41009 0.37148 0.39898 1.07526 0.81269 0.75995 0.79904 0.87627 0.62387 0.50094 0.58029 -0.16625 0.02758 -0.00118 0.04266 0.00046 0.00027 0.00130 0.00090 0.00064 1.07784 0.91686 0.40639 0.41168 0.36248 1.07534 0.80756 0.81560 0.74859 0.87596 0.61276 0.62697 0.46444 -0.16705 0.02524 0.03232 0.00932 0.00170 0.00103 0.00068 0.00010 0.00009 1.09523 0.89600 0.25055 0.26059 0.29631 0.83813 0.58036 0.59927 0.65858 0.69410 0.34467 0.39100 0.53352 -0.07830 -0.01221 0.02437 0.03966 0.00306 0.00724 0.00317 0.00379 0.00624 0.26767 0.40418 -0.03140 -0.00831 0.00974 0.01818 0.01482 0.26809 0.40777 0.00685 -0.00756 0.01885 0.00973 0.01487 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C C N N N B H H H H H F F N H H -0.430473 -0.055354 -0.533742 0.171373 -0.354583 0.113393 0.244691 0.305105 -0.070567 0.214941 0.221208 0.218663 -0.109940 -0.105906 -0.435332 0.325123 0.281401 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 13 14 15 C C C N N N B F F N 0.224338 -0.055354 -0.533742 0.171373 -0.354583 0.418498 0.174124 -0.109940 -0.105906 0.171191 -0.00000 111.728 7.268 92.542 0.001 -17.018 69.616 99.515 3.448 95.123 0.607 -17.703 72.301 -1266.4723 -13.3097 0.0006 0.0006 0.0011 9.2851 10.6498 74.6455 91.2448 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1266.4721 74.5469 91.2286 120.9101 178.3273 187.0175 220.0751 278.3021 321.5358 332.1359 409.7190 502.0391 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