Gaussian 16 GINC-IRENE4795 PENASFRA f_nmeimidazole_ts1 ES64L-G16RevC.02 9-Mar-2023 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 42 42 C1[X(C4H7BF2N2)] C1[X(C4H7BF2N2)] RwB97XD GenECP FTS # opt=(ts,calcfc,noeigentest) freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 nosymm 124.86400640000001 0 1 AuxInfo=1/0/N:1,2,13,4,7,15,16,6,5/E:(6,7)/CRV:2.3,3.3,4.3,5.4/rA:16nCC3HC3NNB4HHHHHC3HFF/rB:;s2;s2;s1s2;s4;s4;s6;s7;s1;s1;s1;s5s6;s13;s7;s7;/rC:-3.2478,-.6293,-.0199;-.7389,-.9105,.0301;-.795,-1.9865,.0701;.3222,-.053,0;-1.88,-.1349,.03;-.1848,1.225,-.0301;1.9224,.0241,0;1.0555,1.7393,-.0303;1.9942,1.5041,-.0103;-3.5852,-.7624,-1.1905;-3.2658,-1.7003,.592;-3.9311,.2183,.5688;-1.5002,1.1564,-.0201;-2.1915,1.984,-.0401;2.5861,-.3508,-1.1451;2.586,-.3303,1.1452; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=f_nmeimidazole_ts1.log nprocshared=128 mem=30GB chk=f_nmeimidazole_ts1.chk # opt=(ts,calcfc,noeigentest) freq wb97xd/genecp scrf=(solvent=toluene 1/5=1,6=300,10=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 6/28=1,96=20/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,6=300,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 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=300,11=1,18=20,26=3/3(-5) 2/9=110/2 6/19=2,28=1,96=20/1 99/9=1/99 f_nmeimidazole_ts1 Add virtual bond connecting atoms H9 and H8 Dist= 1.83D+00. Add virtual bond connecting atoms H8 and N6 Dist= 2.54D+00. Add virtual bond connecting atoms H9 and B7 Dist= 2.80D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 2 4 4 5 6 6 7 7 7 8 13 5 10 11 12 3 4 5 6 7 13 8 13 9 15 16 9 14 1.4553 1.2255 1.2336 1.2377 1.0782 1.3645 1.3797 1.3752 1.6021 1.3469 1.3428 1.3172 1.4817 1.3756 1.3703 0.9679 1.0784 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 8 4 4 4 9 9 15 6 7 5 5 6 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 9 13 13 13 10 11 12 11 12 12 4 5 5 6 7 7 2 13 13 8 13 13 9 15 16 15 16 16 9 8 6 14 14 109.1719 106.9603 105.6621 112.0526 112.13 110.5206 131.9469 121.1918 106.8482 107.3254 143.7962 108.8751 125.8989 126.1154 107.8048 90.8832 108.6391 160.4578 95.5356 117.9576 118.1199 104.0681 103.928 113.0488 143.3892 101.3009 109.3733 123.7565 126.8686 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 5 5 3 3 4 4 2 2 7 7 2 2 2 6 6 6 1 1 2 2 4 13 4 4 8 8 4 15 16 6 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 8 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 13 13 13 13 8 8 13 13 13 13 9 9 9 9 2 13 2 13 2 13 6 7 6 7 1 13 1 13 8 13 8 13 9 15 16 9 15 16 6 14 6 14 9 9 5 14 5 14 8 8 8 7 -88.0651 86.4429 33.3754 -152.1165 151.1583 -34.3337 -179.1907 0.0054 -0.5343 178.6618 -4.909 179.7488 176.2592 0.917 179.0555 -0.0489 -0.4426 -179.5471 -178.2624 72.595 -69.2371 0.9265 -108.216 109.9519 -176.2987 4.1363 -0.9693 179.4657 -0.7351 176.7274 0.6353 -179.8167 -176.687 2.861 -1.0873 119.5675 -121.8782 1.4316 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 29 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.04628 0.00005 0.00147 0.00400 0.00714 0.00728 0.01256 0.01774 0.02097 0.04249 0.04518 0.04892 0.05061 0.05406 0.05756 0.07833 0.09117 0.10449 0.11408 0.11576 0.12821 0.13970 0.14515 0.16495 0.17836 0.18726 0.21787 0.22145 0.24208 0.29798 0.31599 0.31920 0.32792 0.35575 0.37444 0.37702 0.37838 0.38280 0.40482 0.43920 0.48206 0.58479 3.191891196e-16 0.00000000e+00 Linear search 1 2 0.00053673 0.00000034 0.00000033 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.74849 2.06004 2.05736 2.06002 2.03611 2.57794 2.60732 2.59820 3.02748 2.54354 2.53747 2.48911 2.79999 2.59438 2.59438 1.82865 2.03756 1.91890 1.90248 1.91881 1.90459 1.91434 1.90453 2.30266 2.11559 1.86494 1.87282 2.51005 1.90031 2.19767 2.20376 1.88176 1.58621 1.89638 2.80059 1.66741 2.06018 2.06017 1.81512 1.81512 1.97304 2.50291 1.76793 1.90888 2.15980 2.21450 1.05595 -2.08541 -3.14021 0.00161 -1.05331 2.08851 3.14157 0.00004 0.00002 -3.14152 0.00020 -3.14159 -3.14142 -0.00003 -3.14154 -0.00000 0.00002 3.14156 3.14150 1.23760 -1.23779 -0.00004 -1.90393 1.90386 3.14142 -0.00016 0.00003 -3.14156 0.00001 -3.14142 -0.00002 3.14157 3.14140 -0.00020 0.00004 2.10706 -2.10699 -0.00004 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00005 -0.00003 -0.00001 0.00004 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00144 -0.00168 -0.00150 -0.00175 -0.00143 -0.00167 0.00002 -0.00004 -0.00002 -0.00007 -0.00021 -0.00001 -0.00018 0.00003 -0.00006 0.00000 -0.00002 0.00004 0.00009 0.00009 0.00009 0.00003 0.00003 0.00003 0.00018 0.00017 -0.00003 -0.00003 -0.00001 -0.00017 0.00002 0.00002 0.00018 0.00019 -0.00003 -0.00003 -0.00003 0.00003 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00005 -0.00003 -0.00001 0.00004 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00144 -0.00168 -0.00150 -0.00175 -0.00143 -0.00167 0.00002 -0.00004 -0.00002 -0.00007 -0.00021 -0.00001 -0.00018 0.00003 -0.00006 0.00000 -0.00002 0.00004 0.00009 0.00009 0.00009 0.00003 0.00003 0.00003 0.00018 0.00017 -0.00003 -0.00003 -0.00001 -0.00017 0.00002 0.00002 0.00018 0.00019 -0.00003 -0.00003 -0.00003 0.00003 2.74849 2.06003 2.05736 2.06003 2.03611 2.57794 2.60732 2.59820 3.02748 2.54354 2.53747 2.48911 2.79999 2.59438 2.59438 1.82865 2.03757 1.91886 1.90247 1.91886 1.90456 1.91433 1.90457 2.30266 2.11559 1.86494 1.87282 2.51005 1.90031 2.19768 2.20375 1.88176 1.58621 1.89638 2.80059 1.66741 2.06017 2.06017 1.81512 1.81512 1.97304 2.50291 1.76793 1.90888 2.15979 2.21451 1.05451 -2.08709 3.14147 -0.00013 -1.05474 2.08684 -3.14159 0.00000 -0.00000 3.14159 -0.00001 3.14159 3.14158 0.00000 -3.14159 -0.00000 0.00000 -3.14159 3.14159 1.23769 -1.23770 -0.00000 -1.90390 1.90389 -3.14158 0.00001 -0.00000 3.14159 0.00000 -3.14158 0.00000 -3.14159 3.14159 -0.00000 0.00001 2.10703 -2.10702 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.002510 0.000537 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.408466e-10 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 2 4 4 5 6 6 7 7 7 8 13 5 10 11 12 3 4 5 6 7 13 8 13 9 15 16 9 14 1.4544 1.0901 1.0887 1.0901 1.0775 1.3642 1.3797 1.3749 1.6021 1.346 1.3428 1.3172 1.4817 1.3729 1.3729 0.9677 1.0782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 8 4 4 4 9 9 15 6 7 5 5 6 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 9 13 13 13 10 11 12 11 12 12 4 5 5 6 7 7 2 13 13 8 13 13 9 15 16 15 16 16 9 8 6 14 14 109.945 109.0041 109.9398 109.1248 109.6838 109.1214 131.9326 121.2144 106.853 107.3048 143.8155 108.8797 125.9173 126.2659 107.8169 90.8834 108.6545 160.462 95.5357 118.0394 118.0391 103.9988 103.9988 113.0468 143.406 101.2952 109.3708 123.7476 126.8816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 5 5 3 3 4 4 2 2 7 7 2 2 2 6 6 6 1 1 2 2 4 13 4 4 8 8 4 15 16 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 13 13 13 13 8 8 13 13 13 13 9 9 9 2 13 2 13 2 13 6 7 6 7 1 13 1 13 8 13 8 13 9 15 16 9 15 16 6 14 6 14 9 9 5 14 5 14 8 8 8 60.5015 -119.4853 180.0793 0.0924 -60.3503 119.6628 -180.0011 0.0021 0.0009 180.0042 0.0114 180.0003 180.0097 -0.0015 -179.9967 0.0 0.0013 -180.0021 179.9946 70.9095 -70.9203 -0.0021 -109.0872 109.083 -180.0097 -0.0093 0.0015 180.0018 0.0007 -179.9899 -0.0009 -180.0013 179.9892 -0.0112 0.0021 120.7258 -120.7214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 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 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 9 No pseudopotential on this center. 16 9 No pseudopotential on this center. 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.86400640000001 AuxInfo=1/0/N:1,2,13,4,7,15,16,6,5/E:(6,7)/CRV:2.3,3.3,4.3,5.4/rA:16nCC3HC3NNB4HHHHHC3HFF/rB:;s2;s2;s1s2;s4;s4;s6;s7;s1;s1;s1;s5s6;s13;s7;s7;/rC:-3.2478,-.6293,-.0199;-.7389,-.9105,.0301;-.795,-1.9865,.0701;.3222,-.053,0;-1.88,-.1349,.03;-.1848,1.225,-.0301;1.9224,.0241,0;1.0555,1.7394,-.0303;1.9942,1.5041,-.0103;-3.5852,-.7624,-1.1905;-3.2658,-1.7003,.592;-3.9311,.2183,.5688;-1.5002,1.1564,-.0201;-2.1915,1.984,-.0401;2.5861,-.3508,-1.1451;2.586,-.3303,1.1452; 0.000000 2.525124 0.000000 2.804646 1.078207 0.000000 3.616211 1.364520 2.234125 0.000000 1.455295 1.379730 2.146415 2.203839 0.000000 3.580525 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1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2 1.10481 0.88537 0.17427 0.20122 0.20431 0.74349 0.44287 0.50227 0.51023 0.61372 0.14890 0.34466 0.37766 0.14097 -0.02045 -0.01023 0.02093 0.01129 0.01154 0.00744 0.01408 0.01164 1.10439 0.88467 0.20942 0.23472 0.19469 0.75197 0.48536 0.51562 0.48714 0.46366 0.11017 0.20289 0.37807 0.01250 -0.00355 0.07365 0.01415 0.00563 0.01479 0.00680 0.02272 0.02464 0.26930 0.48141 0.02629 -0.04089 0.00337 0.01556 0.00706 1.10448 0.88462 0.25289 0.20480 0.17451 0.76136 0.56368 0.48035 0.44925 0.50695 0.22556 0.10218 0.35305 0.01239 0.23484 0.08489 0.04069 0.00549 0.00844 0.01500 0.02329 0.02318 1.09532 0.89605 0.25343 0.25613 0.28619 0.85902 0.58814 0.58925 0.64775 0.60421 0.29935 0.30230 0.54146 -0.20478 -0.07129 -0.07489 -0.03448 0.00268 0.00612 0.00808 0.01245 0.01166 1.09551 0.89579 0.26070 0.27405 0.24418 0.87828 0.59376 0.61831 0.56591 0.72450 0.27032 0.37787 0.50694 -0.20041 -0.06338 -0.01187 -0.00773 0.00317 0.00663 0.00460 0.01360 0.00800 1.13271 0.85471 0.18220 0.10135 0.15779 0.63089 0.38361 0.28438 0.30367 0.16553 0.05103 0.11112 0.11515 -0.09165 0.02000 0.00324 0.00448 0.09027 0.08122 0.05001 0.05944 0.02215 0.19022 0.42593 0.09606 -0.00912 0.04470 0.00764 0.00327 0.25786 0.60510 0.20053 -0.00081 0.00826 0.00486 0.00058 0.23564 0.48213 0.06013 -0.00305 0.00280 0.00293 0.01202 0.23308 0.48394 0.08239 0.00503 0.00200 0.01058 0.00523 0.23299 0.48616 0.08861 0.00686 0.00537 0.00683 0.00544 1.10441 0.88479 0.22989 0.21861 0.18865 0.76038 0.50665 0.49307 0.47378 0.42250 0.12282 0.09513 0.31289 0.12422 0.05817 0.05408 0.02323 0.00664 0.01845 0.01423 0.02923 0.03708 0.26923 0.48083 0.02306 -0.04638 0.00818 0.01082 0.00641 1.07784 0.91687 0.40184 0.40310 0.37540 1.07547 0.80237 0.80227 0.76682 0.87603 0.58722 0.61563 0.50318 -0.16205 0.02453 0.02116 0.02720 0.00109 0.00120 0.00072 0.00027 0.00026 1.07784 0.91687 0.40186 0.40195 0.37687 1.07544 0.80267 0.80099 0.76920 0.87455 0.58551 0.61067 0.50519 -0.16184 0.02376 0.02006 0.02789 0.00106 0.00120 0.00077 0.00029 0.00030 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C H C N N B H H H H H C H F F -0.440976 -0.194093 0.237899 -0.511894 0.125835 -0.058732 0.286705 0.241312 -0.076385 0.207394 0.177748 0.167738 -0.178907 0.247851 -0.118416 -0.113078 -0.00000 9.4367 0.2634 -0.0308 9.4404 -51.1180 -46.8470 -57.7198 -2.5100 0.1596 -0.0790 0.7769 5.0479 -5.8249 -2.5100 0.1596 -0.0790 59.8979 -7.9187 1.3192 4.2827 5.8391 -0.4661 5.1462 -0.5458 -1.2156 -0.1612 -1307.4742 -236.1318 -149.1982 0.0663 -1.6661 18.8465 3.0899 5.0276 -0.6406 -240.2449 -266.8533 -70.9495 -3.0180 -4.2587 -1.1954 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.86400640000001 AuxInfo=1/0/N:1,2,13,4,7,15,16,6,5/E:(6,7)/CRV:2.3,3.3,4.3,5.4/rA:16nCC3HC3NNB4HHHHHC3HFF/rB:;s2;s2;s1s2;s4;s4;s6;s7;s1;s1;s1;s5s6;s13;s7;s7;/rC:-3.2493,-.6225,-.0417;-.7507,-.8581,-.3154;-.82,-1.876,-.6617;.318,-.0347,-.1132;-1.8792,-.1385,.0199;-.1719,1.1675,.3397;1.9148,.0574,-.2043;1.0715,1.6687,.4171;2.0047,1.4575,.2723;-3.3696,-1.4831,.6165;-3.9205,.171,.2824;-3.4981,-.905,-1.0647;-1.4845,1.0869,.4128;-2.1636,1.861,.7325;2.4892,.0934,-1.4507;2.6553,-.6522,.7084; 0.000000 2.524566 0.000000 2.803072 1.077462 0.000000 3.616132 1.364186 2.233027 0.000000 1.454439 1.379735 2.146029 2.203643 0.000000 3.580543 2.206173 3.268931 1.374907 2.173181 0.000000 5.211255 2.820570 3.380354 1.602075 3.805662 2.425392 0.000000 4.912138 3.200202 4.160075 1.936576 3.482776 1.342770 1.921840 0.000000 5.659439 3.646825 4.468045 2.284740 4.206532 2.196794 1.481691 0.967678 0.000000 1.090125 2.849178 2.879000 4.028523 2.094150 4.162698 5.565282 5.449472 6.135838 0.000000 1.088709 3.385897 3.833411 4.261943 2.081333 3.879287 5.856746 5.213568 6.063266 1.775199 0.000000 1.090118 2.848173 2.877088 4.028141 2.094081 4.163175 5.564809 5.449875 6.135973 1.782493 1.775156 0.000000 2.498619 2.202679 3.221044 2.187207 1.345984 1.317181 3.605058 2.621385 3.511642 3.193753 2.605756 3.194627 0.000000 2.818887 3.238509 4.208870 3.235331 2.141667 2.145295 4.556780 3.256098 4.212961 3.556884 2.479028 3.558395 1.078233 0.000000 5.952148 3.562452 3.930886 2.553293 4.615067 3.382368 1.372886 2.824897 2.250416 6.409698 6.640351 6.082251 4.500026 5.434992 0.000000 5.952132 3.562497 3.930968 2.553290 4.615109 3.382333 1.372886 2.824868 2.250416 6.082624 6.640844 6.408796 4.500021 5.434971 2.290279 0.000000 C4H7BF2N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.86400640000001 AuxInfo=1/0/N:1,2,13,4,7,15,16,6,5/E:(6,7)/CRV:2.3,3.3,4.3,5.4/rA:16nCC3HC3NNB4HHHHHC3HFF/rB:;s2;s2;s1s2;s4;s4;s6;s7;s1;s1;s1;s5s6;s13;s7;s7;/rC:3.2478,-.6294,-.0001;.7389,-.9104,0;.7951,-1.9864,0;-.3221,-.053,0;1.88,-.1348,.0001;.1848,1.225,0;-1.9224,.0241,0;-1.0555,1.7393,.0001;-1.9942,1.5041,.0001;3.4258,-1.2302,-.8921;3.9312,.2181,.0014;3.425,-1.2327,.8904;1.5002,1.1565,.0001;2.1913,1.9841,.0001;-2.586,-.3407,1.1451;-2.586,-.3405,-1.1452; 4.0757360 0.8349538 0.8067749 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111 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=1084610066. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 1.42D-14 1.96D-09 XBig12= 9.83D-02 7.25D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.42D-14 1.96D-09 XBig12= 6.52D-03 1.88D-02. 45 vectors produced by pass 2 Test12= 1.42D-14 1.96D-09 XBig12= 2.11D-04 2.59D-03. 45 vectors produced by pass 3 Test12= 1.42D-14 1.96D-09 XBig12= 2.92D-06 2.84D-04. 45 vectors produced by pass 4 Test12= 1.42D-14 1.96D-09 XBig12= 3.04D-08 2.59D-05. 45 vectors produced by pass 5 Test12= 1.42D-14 1.96D-09 XBig12= 2.38D-10 1.81D-06. 43 vectors produced by pass 6 Test12= 1.42D-14 1.96D-09 XBig12= 1.72D-12 1.53D-07. 16 vectors produced by pass 7 Test12= 1.42D-14 1.96D-09 XBig12= 9.76D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 329 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 99.440 1.979 92.443 0.275 -0.398 62.767 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6 6 1 6 7 7 5 1 1 1 1 1 6 1 9 9 -0.038421315 -0.009550017 0.008148500 0.001125766 0.000125998 0.000983355 0.000003002 0.000626560 -0.000302133 0.000143564 -0.000248106 -0.000199646 -0.000237166 -0.002606171 -0.003263637 -0.000929893 -0.000820883 -0.000554035 0.000039379 -0.000157840 -0.001856349 0.000427647 0.000025823 0.000265308 -0.000161931 0.000093435 -0.000551696 0.012328155 0.004724386 0.061443192 -0.004505348 0.056916763 -0.034233843 0.029980253 -0.049689101 -0.033622463 0.000401234 0.000612277 0.001251997 -0.000116381 -0.000175298 0.000205700 -0.000774286 0.000478198 0.001209187 0.000697318 -0.000356025 0.001076562 0.061443192 0.017408063 7 -490.730712688 PT42084.900S Thu Mar 9 16:09:13 2023 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 13 15 16 C C C N N B C F F 0.111903 0.043806 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3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 16 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2 1.10433 0.88497 0.18043 0.22643 0.23194 0.73821 0.45475 0.53792 0.55002 0.48695 0.14397 0.32053 0.34190 0.15299 -0.01346 -0.00829 0.00542 0.01127 0.00933 0.01237 0.01180 0.01467 1.10438 0.88468 0.20937 0.23485 0.19530 0.75046 0.48573 0.51565 0.48889 0.47597 0.10645 0.19456 0.37681 0.13953 -0.07672 0.06641 0.02235 0.00562 0.01467 0.00682 0.02270 0.02462 0.26942 0.48426 0.02372 -0.03569 0.00339 0.01554 0.00710 1.10448 0.88461 0.25298 0.20496 0.17417 0.76152 0.56382 0.48053 0.44867 0.50664 0.22229 0.09970 0.35200 -0.00275 0.21076 0.06416 0.03240 0.00549 0.00845 0.01514 0.02335 0.02316 1.09532 0.89605 0.25380 0.25633 0.28601 0.85798 0.58859 0.58936 0.64701 0.60960 0.31372 0.30368 0.54238 -0.20975 -0.01620 -0.04949 -0.02778 0.00262 0.00603 0.00826 0.01228 0.01170 1.09550 0.89580 0.26061 0.27377 0.24504 0.87766 0.59355 0.61775 0.56765 0.72352 0.27061 0.37791 0.50814 -0.20708 -0.05469 -0.00813 -0.00384 0.00317 0.00658 0.00460 0.01361 0.00798 1.13271 0.85470 0.18222 0.10135 0.15780 0.63115 0.38366 0.28439 0.30357 0.16464 0.05099 0.11052 0.11547 -0.09064 0.01927 0.00408 0.00528 0.09029 0.08119 0.04998 0.05945 0.02214 0.19022 0.42573 0.09345 -0.01151 0.04468 0.00763 0.00328 0.25792 0.60525 0.20093 0.00008 0.00826 0.00486 0.00058 0.27101 0.47700 0.02396 -0.00786 0.00348 0.00756 0.01083 0.27094 0.48195 0.04442 0.01449 0.00762 0.00946 0.00528 0.27101 0.47701 0.02408 -0.00779 0.00348 0.00759 0.01081 1.10442 0.88479 0.23011 0.21871 0.18814 0.76084 0.50642 0.49283 0.47268 0.42075 0.12477 0.09757 0.31465 0.11136 0.06203 0.04563 0.02040 0.00664 0.01866 0.01436 0.02930 0.03714 0.26934 0.48227 0.02342 -0.04746 0.00814 0.01087 0.00641 1.07784 0.91687 0.40185 0.40254 0.37613 1.07544 0.80254 0.80165 0.76802 0.87526 0.58635 0.61324 0.50416 -0.16122 0.02438 0.02036 0.02796 0.00107 0.00120 0.00074 0.00028 0.00028 1.07784 0.91687 0.40185 0.40254 0.37613 1.07544 0.80254 0.80165 0.76801 0.87526 0.58635 0.61325 0.50415 -0.16123 0.02438 0.02036 0.02796 0.00107 0.00120 0.00074 0.00028 0.00028 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C H C N N B H H H H H C H F F -0.398453 -0.249108 0.232257 -0.436536 0.022489 -0.069703 0.285779 0.246510 -0.077880 0.214008 0.165849 0.213820 -0.162191 0.247011 -0.116928 -0.116924 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 30 31 32 33 34 35 36 37 38 39 O O O O O V V V V V -0.465543 -0.433070 -0.389852 -0.375384 -0.335067 0.033833 0.047508 0.050652 0.059580 0.075810 3.296704 2.381888 1.674515 1.801403 1.299273 0.143689 0.999455 0.121388 0.156260 0.141175 4.890511014345D+02 9.6481 0.2182 0.0001 9.6505 -49.5586 -46.7909 -57.6985 -2.7888 -0.0001 0.0003 1.7907 4.5584 -6.3491 -2.7888 -0.0001 0.0003 70.2252 -7.4079 -0.0038 5.1217 4.1218 0.0017 5.0365 -1.4165 0.0033 0.0003 -1247.8666 -235.8501 -146.4885 -9.5590 0.0090 20.2424 -0.0084 -0.0135 0.0019 -235.0326 -267.5791 -68.7004 0.0082 0.0120 -4.1991 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -490.7307127 4.321E-9 4.513E-7 1.3507186,2.5761413,-3.9268599,2.1221581,0.2658135,2.3568473 C01 [X(C4H7B1F2N2)] -3.784495 0.0355643 0.3034529 -0.000000781 0.000001331 0.000000269 0.000000176 0.000000309 -0.000000368 0.000000058 0.000000100 -0.000000095 0.000000198 0.000000112 0.000000046 -0.000000104 -0.000000450 0.000000490 0.000000262 -0.000000565 0.000000139 -0.000000176 -0.000000234 -0.000000088 0.000000126 -0.000000017 -0.000000379 0.000000196 -0.000000503 0.000000554 -0.000000447 -0.000000264 -0.000000889 0.000001199 0.000000637 0.000000235 -0.000000506 -0.000000443 0.000000501 0.000000321 0.000000861 -0.000000308 -0.000000558 -0.000000246 0.000000162 -0.000000010 -0.000000189 -0.000000104 0.000000046 -0.000000440 -0.000000166 124.86400640000001 AuxInfo=1/0/N:1,2,13,4,7,15,16,6,5/E:(6,7)/CRV:2.3,3.3,4.3,5.4/rA:16nCC3HC3NNB4HHHHHC3HFF/rB:;s2;s2;s1s2;s4;s4;s6;s7;s1;s1;s1;s5s6;s13;s7;s7;/rC:-3.2493,-.6225,-.0417;-.7507,-.8581,-.3154;-.82,-1.876,-.6617;.318,-.0347,-.1132;-1.8792,-.1385,.0199;-.1719,1.1675,.3397;1.9148,.0574,-.2043;1.0715,1.6687,.4171;2.0047,1.4575,.2723;-3.3696,-1.4831,.6165;-3.9205,.171,.2824;-3.4981,-.905,-1.0647;-1.4845,1.0869,.4128;-2.1636,1.861,.7325;2.4892,.0934,-1.4507;2.6553,-.6522,.7084; Gaussian 16 GINC-IRENE4795 PENASFRA f_nmeimidazole_ts1 ES64L-G16RevC.02 42 C1[X(C4H7BF2N2)] 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 0 124.86400640000001 AuxInfo=1/0/N:1,2,13,4,7,15,16,6,5/E:(6,7)/CRV:2.3,3.3,4.3,5.4/rA:16nCC3HC3NNB4HHHHHC3HFF/rB:;s2;s2;s1s2;s4;s4;s6;s7;s1;s1;s1;s5s6;s13;s7;s7;/rC:-3.2493,-.6225,-.0417;-.7507,-.8581,-.3154;-.82,-1.876,-.6617;.318,-.0347,-.1132;-1.8792,-.1385,.0199;-.1719,1.1675,.3397;1.9148,.0574,-.2043;1.0715,1.6687,.4171;2.0047,1.4575,.2723;-3.3696,-1.4831,.6165;-3.9205,.171,.2824;-3.4981,-.905,-1.0647;-1.4845,1.0869,.4128;-2.1636,1.861,.7325;2.4892,.0934,-1.4507;2.6553,-.6522,.7084; f_nmeimidazole_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 1 1 1 1 2 2 2 4 4 5 6 6 7 7 7 8 13 5 10 11 12 3 4 5 6 7 13 8 13 9 15 16 9 14 1.4544 1.0901 1.0887 1.0901 1.0775 1.3642 1.3797 1.3749 1.6021 1.346 1.3428 1.3172 1.4817 1.3729 1.3729 0.9677 1.0782 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 8 4 4 4 9 9 15 6 7 5 5 6 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 9 13 13 13 10 11 12 11 12 12 4 5 5 6 7 7 2 13 13 8 13 13 9 15 16 15 16 16 9 8 6 14 14 109.945 109.0041 109.9398 109.1248 109.6838 109.1214 131.9326 121.2144 106.853 107.3048 143.8155 108.8797 125.9173 126.2659 107.8169 90.8834 108.6545 160.462 95.5357 118.0394 118.0391 103.9988 103.9988 113.0468 143.406 101.2952 109.3708 123.7476 126.8816 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 5 5 3 3 4 4 2 2 7 7 2 2 2 6 6 6 1 1 2 2 4 13 4 4 8 8 4 15 16 6 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 8 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 13 13 13 13 8 8 13 13 13 13 9 9 9 9 2 13 2 13 2 13 6 7 6 7 1 13 1 13 8 13 8 13 9 15 16 9 15 16 6 14 6 14 9 9 5 14 5 14 8 8 8 7 60.5015 -119.4853 -179.9207 0.0924 -60.3503 119.6628 179.9989 0.0021 0.0009 -179.9958 0.0114 -179.9997 -179.9903 -0.0015 -179.9967 0.0 0.0013 179.9979 179.9946 70.9095 -70.9203 -0.0021 -109.0872 109.083 179.9903 -0.0093 0.0015 -179.9982 0.0007 -179.9899 -0.0009 179.9987 179.9892 -0.0112 0.0021 120.7258 -120.7214 -0.0022 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.04633 -0.00010 0.00135 0.00343 0.00711 0.00730 0.01246 0.01776 0.02088 0.04255 0.04524 0.04781 0.05057 0.06013 0.06115 0.07823 0.09132 0.10411 0.11475 0.11601 0.12862 0.13396 0.14511 0.15159 0.17894 0.19077 0.21814 0.22210 0.24214 0.29843 0.32149 0.34471 0.34710 0.35250 0.37572 0.37817 0.37937 0.38284 0.40694 0.44097 0.48358 0.58636 R11 R16 R13 A18 A16 1 0.68276 -0.51921 0.29450 0.18677 -0.14024 A25 A11 A23 A22 D20 Angle between quadratic step and forces= 86.05 degrees. 1 2 0.00026742 0.00000008 0.00000008 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.74849 2.06004 2.05736 2.06002 2.03611 2.57794 2.60732 2.59820 3.02748 2.54354 2.53747 2.48911 2.79999 2.59438 2.59438 1.82865 2.03756 1.91890 1.90248 1.91881 1.90459 1.91434 1.90453 2.30266 2.11559 1.86494 1.87282 2.51005 1.90031 2.19767 2.20376 1.88176 1.58621 1.89638 2.80059 1.66741 2.06018 2.06017 1.81512 1.81512 1.97304 2.50291 1.76793 1.90888 2.15980 2.21450 1.05595 -2.08541 -3.14021 0.00161 -1.05331 2.08851 3.14157 0.00004 0.00002 -3.14152 0.00020 -3.14159 -3.14142 -0.00003 -3.14154 -0.00000 0.00002 3.14156 3.14150 1.23760 -1.23779 -0.00004 -1.90393 1.90386 3.14142 -0.00016 0.00003 -3.14156 0.00001 -3.14142 -0.00002 3.14157 3.14140 -0.00020 0.00004 2.10706 -2.10699 -0.00004 0.00000 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-0.00002 -0.00002 -0.00002 -0.00014 0.00001 0.00001 0.00013 0.00014 -0.00003 -0.00003 -0.00003 0.00004 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00072 -0.00083 -0.00076 -0.00087 -0.00072 -0.00083 0.00001 -0.00003 -0.00001 -0.00005 -0.00010 -0.00000 -0.00008 0.00002 -0.00004 0.00000 -0.00002 0.00003 0.00007 0.00007 0.00007 0.00003 0.00003 0.00003 0.00008 0.00007 -0.00002 -0.00002 -0.00002 -0.00014 0.00001 0.00001 0.00013 0.00014 -0.00003 -0.00003 -0.00003 0.00004 2.74849 2.06003 2.05736 2.06003 2.03611 2.57794 2.60732 2.59820 3.02748 2.54354 2.53747 2.48911 2.79999 2.59438 2.59438 1.82865 2.03757 1.91888 1.90247 1.91884 1.90458 1.91433 1.90455 2.30266 2.11559 1.86494 1.87282 2.51005 1.90031 2.19768 2.20374 1.88176 1.58621 1.89638 2.80059 1.66741 2.06018 2.06017 1.81512 1.81512 1.97304 2.50291 1.76794 1.90888 2.15980 2.21451 1.05523 -2.08625 -3.14097 0.00075 -1.05403 2.08768 3.14159 0.00001 0.00000 -3.14157 0.00010 -3.14159 -3.14150 -0.00001 -3.14158 0.00000 0.00001 3.14158 3.14157 1.23767 -1.23772 -0.00001 -1.90390 1.90389 3.14150 -0.00009 0.00001 -3.14158 -0.00001 -3.14155 -0.00001 3.14158 3.14154 -0.00006 0.00000 2.10703 -2.10702 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.001278 0.000267 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.586518e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 2 4 4 5 6 6 7 7 7 8 13 5 10 11 12 3 4 5 6 7 13 8 13 9 15 16 9 14 1.4544 1.0901 1.0887 1.0901 1.0775 1.3642 1.3797 1.3749 1.6021 1.346 1.3428 1.3172 1.4817 1.3729 1.3729 0.9677 1.0782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 8 4 4 4 9 9 15 6 7 5 5 6 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 9 13 13 13 10 11 12 11 12 12 4 5 5 6 7 7 2 13 13 8 13 13 9 15 16 15 16 16 9 8 6 14 14 109.945 109.0041 109.9398 109.1248 109.6838 109.1214 131.9326 121.2144 106.853 107.3048 143.8155 108.8797 125.9173 126.2659 107.8169 90.8834 108.6545 160.462 95.5357 118.0394 118.0391 103.9988 103.9988 113.0468 143.406 101.2952 109.3708 123.7476 126.8816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 5 5 3 3 4 4 2 2 7 7 2 2 2 6 6 6 1 1 2 2 4 13 4 4 8 8 4 15 16 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 13 13 13 13 8 8 13 13 13 13 9 9 9 2 13 2 13 2 13 6 7 6 7 1 13 1 13 8 13 8 13 9 15 16 9 15 16 6 14 6 14 9 9 5 14 5 14 8 8 8 60.5015 -119.4853 -179.9207 0.0924 -60.3503 119.6628 179.9989 0.0021 0.0009 -179.9958 0.0114 -179.9997 -179.9903 -0.0015 -179.9967 0.0 0.0013 179.9979 179.9946 70.9095 -70.9203 -0.0021 -109.0872 109.083 179.9903 -0.0093 0.0015 -179.9982 0.0007 -179.9899 -0.0009 179.9987 179.9892 -0.0112 0.0021 120.7258 -120.7214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2.524566 0.000000 2.803072 1.077462 0.000000 3.616132 1.364186 2.233027 0.000000 1.454439 1.379735 2.146029 2.203643 0.000000 3.580543 2.206173 3.268931 1.374907 2.173181 0.000000 5.211255 2.820570 3.380354 1.602075 3.805662 2.425392 0.000000 4.912138 3.200202 4.160075 1.936576 3.482776 1.342770 1.921840 0.000000 5.659439 3.646825 4.468045 2.284740 4.206532 2.196794 1.481691 0.967678 0.000000 1.090125 2.849178 2.879000 4.028523 2.094150 4.162698 5.565282 5.449472 6.135838 0.000000 1.088709 3.385897 3.833411 4.261943 2.081333 3.879287 5.856746 5.213568 6.063266 1.775199 0.000000 1.090118 2.848173 2.877088 4.028141 2.094081 4.163175 5.564809 5.449875 6.135973 1.782493 1.775156 0.000000 2.498619 2.202679 3.221044 2.187207 1.345984 1.317181 3.605058 2.621385 3.511642 3.193753 2.605756 3.194627 0.000000 2.818887 3.238509 4.208870 3.235331 2.141667 2.145295 4.556780 3.256098 4.212961 3.556884 2.479028 3.558395 1.078233 0.000000 5.952148 3.562452 3.930886 2.553293 4.615067 3.382368 1.372886 2.824897 2.250416 6.409698 6.640351 6.082251 4.500026 5.434992 0.000000 5.952132 3.562497 3.930968 2.553290 4.615109 3.382333 1.372886 2.824868 2.250416 6.082624 6.640844 6.408796 4.500021 5.434971 2.290279 0.000000 C4H7BF2N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.86400640000001 AuxInfo=1/0/N:1,2,13,4,7,15,16,6,5/E:(6,7)/CRV:2.3,3.3,4.3,5.4/rA:16nCC3HC3NNB4HHHHHC3HFF/rB:;s2;s2;s1s2;s4;s4;s6;s7;s1;s1;s1;s5s6;s13;s7;s7;/rC:3.2478,-.6294,-.0001;.7389,-.9104,0;.7951,-1.9864,0;-.3221,-.053,0;1.88,-.1348,.0001;.1848,1.225,0;-1.9224,.0241,0;-1.0555,1.7393,.0001;-1.9942,1.5041,.0001;3.4258,-1.2302,-.8921;3.9312,.2181,.0014;3.425,-1.2327,.8904;1.5002,1.1565,.0001;2.1913,1.9841,.0001;-2.586,-.3407,1.1451;-2.586,-.3405,-1.1452; 4.0757360 0.8349538 0.8067749 1 -490.730712688 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111 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=1084610066. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.42D-14 1.96D-09 XBig12= 3.99D+01 2.92D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.42D-14 1.96D-09 XBig12= 4.95D+00 4.08D-01. 48 vectors produced by pass 2 Test12= 1.42D-14 1.96D-09 XBig12= 8.15D-02 4.20D-02. 48 vectors produced by pass 3 Test12= 1.42D-14 1.96D-09 XBig12= 6.43D-04 5.92D-03. 48 vectors produced by pass 4 Test12= 1.42D-14 1.96D-09 XBig12= 7.13D-06 4.43D-04. 48 vectors produced by pass 5 Test12= 1.42D-14 1.96D-09 XBig12= 7.93D-08 5.54D-05. 48 vectors produced by pass 6 Test12= 1.42D-14 1.96D-09 XBig12= 6.07D-10 3.72D-06. 17 vectors produced by pass 7 Test12= 1.42D-14 1.96D-09 XBig12= 4.24D-12 2.85D-07. 3 vectors produced by pass 8 Test12= 1.42D-14 1.96D-09 XBig12= 2.44D-14 2.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.88D-15 Solved reduced A of dimension 356 with 51 vectors. Isotropic polarizability for W= 0.000000 84.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 30 31 32 33 34 35 36 37 38 39 O O O O O V V V V V -0.465543 -0.433070 -0.389852 -0.375384 -0.335067 0.033833 0.047508 0.050652 0.059580 0.075810 3.296704 2.381887 1.674515 1.801403 1.299273 0.143689 0.999455 0.121388 0.156260 0.141175 4.890511012818D+02 PT5680.600S Thu Mar 9 16:10:06 2023 -24.77080 -24.77079 -14.52600 -14.46607 -10.37419 -10.34766 -10.33113 -10.30250 -6.92848 -1.28762 -1.25789 -1.16294 -1.02929 -0.87850 -0.85210 -0.73477 -0.70832 -0.67386 -0.62629 -0.59258 -0.58827 -0.57416 -0.55969 -0.54558 -0.53364 -0.51699 -0.51564 -0.49093 -0.48279 -0.46554 -0.43307 -0.38985 -0.37538 -0.33507 0.03383 0.04751 0.05065 0.05958 0.07581 0.07903 0.08192 0.08502 0.09054 0.09768 0.10116 0.11138 0.12002 0.12844 0.13716 0.14238 0.15371 0.16004 0.16342 0.16518 0.17423 0.17680 0.17731 0.19000 0.20062 0.20948 0.21480 0.22290 0.22746 0.23544 0.24671 0.26012 0.26858 0.27625 0.28810 0.28977 0.29402 0.30452 0.31368 0.32170 0.33771 0.34198 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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 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 16 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2 1.10433 0.88497 0.18043 0.22643 0.23194 0.73821 0.45475 0.53792 0.55002 0.48695 0.14397 0.32053 0.34190 0.15299 -0.01346 -0.00829 0.00542 0.01127 0.00933 0.01237 0.01180 0.01467 1.10438 0.88468 0.20937 0.23485 0.19530 0.75046 0.48573 0.51565 0.48889 0.47597 0.10645 0.19456 0.37681 0.13953 -0.07672 0.06641 0.02235 0.00562 0.01467 0.00682 0.02270 0.02462 0.26942 0.48426 0.02372 -0.03569 0.00339 0.01554 0.00710 1.10448 0.88461 0.25298 0.20496 0.17417 0.76152 0.56382 0.48053 0.44867 0.50664 0.22229 0.09970 0.35200 -0.00275 0.21076 0.06416 0.03240 0.00549 0.00845 0.01514 0.02335 0.02316 1.09532 0.89605 0.25380 0.25633 0.28601 0.85798 0.58859 0.58936 0.64701 0.60960 0.31372 0.30368 0.54238 -0.20975 -0.01620 -0.04949 -0.02778 0.00262 0.00603 0.00826 0.01228 0.01170 1.09550 0.89580 0.26061 0.27377 0.24504 0.87766 0.59355 0.61775 0.56765 0.72352 0.27061 0.37791 0.50814 -0.20708 -0.05469 -0.00813 -0.00384 0.00317 0.00658 0.00460 0.01361 0.00798 1.13271 0.85470 0.18222 0.10135 0.15780 0.63115 0.38366 0.28439 0.30357 0.16464 0.05099 0.11052 0.11547 -0.09064 0.01927 0.00408 0.00528 0.09029 0.08119 0.04998 0.05945 0.02214 0.19022 0.42573 0.09345 -0.01151 0.04468 0.00763 0.00328 0.25792 0.60525 0.20093 0.00008 0.00826 0.00486 0.00058 0.27101 0.47700 0.02396 -0.00786 0.00348 0.00756 0.01083 0.27094 0.48195 0.04442 0.01449 0.00762 0.00946 0.00528 0.27101 0.47701 0.02408 -0.00779 0.00348 0.00759 0.01081 1.10442 0.88479 0.23011 0.21871 0.18814 0.76084 0.50642 0.49283 0.47268 0.42075 0.12477 0.09757 0.31465 0.11136 0.06203 0.04563 0.02040 0.00664 0.01866 0.01436 0.02930 0.03714 0.26934 0.48227 0.02342 -0.04746 0.00814 0.01087 0.00641 1.07784 0.91687 0.40185 0.40254 0.37613 1.07544 0.80254 0.80165 0.76802 0.87526 0.58635 0.61324 0.50416 -0.16122 0.02438 0.02036 0.02796 0.00107 0.00120 0.00074 0.00028 0.00028 1.07784 0.91687 0.40185 0.40254 0.37613 1.07544 0.80254 0.80165 0.76801 0.87526 0.58635 0.61325 0.50415 -0.16123 0.02438 0.02036 0.02796 0.00107 0.00120 0.00074 0.00028 0.00028 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C H C N N B H H H H H C H F F -0.398453 -0.249108 0.232257 -0.436536 0.022489 -0.069703 0.285779 0.246510 -0.077880 0.214008 0.165849 0.213820 -0.162192 0.247011 -0.116928 -0.116924 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 13 15 16 C C C N N B C F F 0.195224 -0.016852 -0.436536 0.022489 0.176808 0.207899 0.084820 -0.116928 -0.116924 0.00000 110.445 -2.314 86.466 -0.002 0.002 57.424 96.421 1.142 88.974 -0.001 0.001 58.906 -1238.1377 -42.6925 -14.7945 -0.0013 -0.0012 -0.0011 3.4819 26.0802 85.9566 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 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 -1238.1377 -11.8797 85.4526 91.7538 211.9950 218.0963 329.7723 384.6112 401.9099 575.5878 633.1938 681.4171 685.1800 760.4675 802.9429 803.9976 842.3156 934.4078 1054.0344 1073.1341 1098.7348 1121.3344 1152.9162 1153.7283 1205.5348 1232.4789 1271.1138 1312.5969 1408.1592 1441.2163 1463.5771 1486.4468 1520.6749 1562.9320 1618.7258 1726.3245 1959.7855 3073.3727 3157.1009 3172.7947 3280.3628 3288.5659 1.1874 1.0528 6.2342 6.0179 4.9065 4.0048 8.8459 7.0677 3.2804 11.4994 2.7844 1.8597 4.5153 1.4945 1.7367 3.8509 1.4559 3.6304 2.3285 2.5519 1.5936 1.9716 1.7601 3.5535 1.9673 1.0267 1.3749 6.8010 4.7281 3.9517 1.2738 1.0361 1.1619 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