Gaussian 16 GINC-IRENE3818 ZOUBRITL Me_H-H+ ES64L-G16RevC.01 13-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=maxstep=5 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 98.87790000000001 1 1 AuxInfo=1/0/N:15,8,1,14,3,6,5,4/CRV:3.3,4.3,5.3/rA:18nC3HC3NNBHCHHHHHC3CHHH/rB:s1;s1;s1;s3;s3;s5;s4;s8;s8;s8;s6;s6;s4s5;s14;s15;s15;s15;/rC:2.6444,1.5898,1.0696;2.6023,2.1074,2.014;3.2414,.4073,.7564;2.0408,2.104,-.056;2.9728,.2288,-.614;4.0252,-.5484,1.6512;3.2824,-.5578,-1.1627;1.2963,3.3543,-.1555;1.805,4.0426,-.8317;.2808,3.1593,-.5013;1.2454,3.7998,.8348;4.1634,-.2553,2.795;4.4746,-1.5548,1.2002;2.2572,1.2489,-1.0807;1.7636,1.4241,-2.5289;.6947,1.4715,-2.5382;2.1643,2.3293,-2.9352;2.089,.5934,-3.1196; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=Me_H-H+.log nprocshared=64 mem=60GB chk=Me_H-H+.chk # opt=maxstep=5 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm p 1/6=300,8=5,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=5,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=5,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 Me_H-H+ Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 3 3 4 4 5 5 6 6 8 8 8 14 15 15 15 2 3 4 5 6 8 14 7 14 12 13 9 10 11 15 16 17 18 1.0777 1.3612 1.3769 1.4078 1.5259 1.4585 1.3521 1.0079 1.3306 1.1888 1.191 1.0908 1.0904 1.087 1.54 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 3 1 1 5 1 1 8 3 3 7 3 3 12 4 4 4 9 9 10 4 4 5 14 14 14 16 16 17 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 14 14 14 15 15 15 15 15 15 3 4 4 5 6 6 8 14 14 7 14 14 12 13 13 9 10 11 10 11 11 5 15 15 16 17 18 17 18 18 129.498 121.3209 109.1811 104.507 129.3745 126.1172 126.8445 108.254 124.9011 124.7769 110.2958 124.9267 118.0078 120.0666 121.9253 110.1925 110.1034 108.2459 110.5236 109.1431 108.5779 107.7621 126.119 126.119 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2 2 4 4 2 2 3 3 1 1 6 6 1 1 5 5 1 1 1 14 14 14 1 1 8 8 3 3 7 7 4 4 4 5 5 5 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 14 14 14 14 14 14 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 14 14 15 15 15 15 15 15 5 6 5 6 8 14 8 14 7 14 7 14 12 13 12 13 9 10 11 9 10 11 5 15 5 15 4 15 4 15 16 17 18 16 17 18 -179.9827 0.4242 0.0709 -179.5222 0.2181 179.9633 -179.8303 -0.0851 179.7244 -0.033 -0.665 179.5776 -0.2913 179.5183 -179.8037 0.006 116.1518 -121.6804 -3.1328 -63.5531 58.6147 177.1623 0.0625 -179.9375 179.8139 -0.1861 -0.0182 179.9818 -179.7752 0.2248 -60.2631 59.7369 179.7369 119.7369 -120.2631 -0.2631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 9 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00238 0.00839 0.00954 0.01574 0.01622 0.01710 0.01986 0.02327 0.02865 0.04328 0.05341 0.06974 0.07035 0.07510 0.07745 0.09320 0.13142 0.15995 0.16000 0.16000 0.16000 0.16002 0.16011 0.16021 0.16321 0.20328 0.23749 0.24788 0.24946 0.25070 0.25376 0.25516 0.29714 0.30030 0.34723 0.34778 0.35154 0.36298 0.37064 0.37225 0.37264 0.37519 0.40207 0.45050 0.46356 0.48627 0.53321 0.57424 -1.91840529e-07 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 2.03697 2.58509 2.58692 2.63514 2.89697 2.76352 2.54348 1.90928 2.50293 2.24503 2.24905 2.05882 2.05850 2.05386 2.79542 2.06434 2.06410 2.05714 2.26056 2.12684 1.89578 1.81848 2.26746 2.19722 2.20746 1.90177 2.17395 2.17533 1.94007 2.16778 2.06253 2.08998 2.13067 1.91689 1.91385 1.89183 1.92111 1.91221 1.90767 1.86867 2.19066 2.22385 1.92447 1.92111 1.92854 1.89057 1.89898 1.89946 -3.13900 0.01014 0.00142 -3.13263 -0.00651 3.13808 3.13615 -0.00245 -3.14148 0.00009 -0.00703 3.13454 -0.00962 3.12871 3.14100 -0.00385 2.03727 -2.13271 -0.05137 -1.10777 1.00543 3.08678 0.00245 -3.13710 -3.13621 0.00742 -0.00158 3.13793 3.13999 -0.00369 -1.03585 1.04895 -3.13583 2.10820 -2.09020 0.00822 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00007 -0.00005 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00010 -0.00014 -0.00010 -0.00013 -0.00004 0.00017 -0.00010 0.00006 -0.00001 0.00007 0.00001 0.00001 -0.00000 0.00043 -0.00041 -0.00039 -0.00027 -0.00026 0.00006 0.00020 -0.00009 0.00027 -0.00018 0.00008 -0.00014 0.00006 -0.00008 0.00005 0.00003 0.00014 -0.00043 0.00002 -0.00002 -0.00002 -0.00008 0.00004 0.00005 0.00002 -0.00004 -0.00001 0.00005 -0.00013 -0.00026 -0.00005 0.00009 0.00018 0.00013 0.00008 0.00009 0.00008 0.00008 -0.00005 -0.00015 -0.00004 -0.00014 0.00017 0.00002 0.00017 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00019 0.00022 0.00019 0.00030 0.00034 0.00030 0.00014 0.00028 0.00004 0.00018 -0.00010 -0.00024 -0.00025 -0.00039 0.00005 -0.00008 -0.00010 0.00021 0.00008 0.00007 0.00000 0.00013 0.00003 0.00014 0.00012 0.00006 -0.00007 0.00012 -0.00011 -0.00002 -0.00004 -0.00003 -0.00001 0.00000 -0.00042 0.00039 0.00039 0.00027 0.00013 0.00006 -0.00019 0.00005 0.00017 -0.00022 -0.00008 0.00017 -0.00009 -0.00001 -0.00002 0.00003 0.00012 -0.00004 -0.00008 0.00000 0.00005 0.00009 -0.00005 -0.00006 -0.00003 -0.00001 -0.00007 0.00008 0.00007 0.00013 -0.00001 0.00000 -0.00011 -0.00008 0.00005 -0.00007 0.00024 0.00011 -0.00001 -0.00002 -0.00018 -0.00019 0.00001 -0.00022 0.00013 -0.00010 -0.00002 0.00000 -0.00017 -0.00015 0.00014 0.00011 0.00016 0.00015 0.00012 0.00017 0.00005 -0.00009 0.00004 -0.00010 0.00011 0.00025 -0.00012 0.00003 0.00005 0.00017 0.00015 -0.00012 0.00000 -0.00002 0.00001 0.00003 -0.00012 0.00004 -0.00001 0.00001 0.00010 0.00002 -0.00006 -0.00003 0.00003 -0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00000 -0.00001 -0.00013 0.00012 0.00001 -0.00003 0.00044 -0.00041 -0.00001 0.00003 -0.00002 -0.00009 0.00003 0.00005 0.00035 -0.00038 0.00003 -0.00002 0.00003 0.00000 -0.00000 -0.00001 -0.00000 -0.00005 -0.00008 0.00013 -0.00005 -0.00012 -0.00005 0.00009 0.00008 0.00006 0.00014 0.00002 0.00032 0.00019 -0.00006 -0.00017 -0.00022 -0.00033 0.00018 -0.00020 0.00030 -0.00008 -0.00001 -0.00000 -0.00016 -0.00015 0.00033 0.00033 0.00035 0.00046 0.00046 0.00047 0.00019 0.00019 0.00009 0.00008 0.00001 0.00002 -0.00037 -0.00037 0.00009 0.00010 0.00005 0.00008 0.00009 0.00005 2.03698 2.58511 2.58680 2.63519 2.89696 2.76353 2.54358 1.90929 2.50287 2.24500 2.24909 2.05881 2.05849 2.05386 2.79543 2.06432 2.06410 2.05713 2.26043 2.12696 1.89579 1.81845 2.26790 2.19681 2.20746 1.90180 2.17393 2.17525 1.94011 2.16783 2.06288 2.08959 2.13070 1.91687 1.91388 1.89183 1.92111 1.91220 1.90767 1.86862 2.19058 2.22398 1.92441 1.92099 1.92849 1.89067 1.89907 1.89952 -3.13887 0.01015 0.00173 -3.13243 -0.00657 3.13791 3.13593 -0.00277 -3.14130 -0.00011 -0.00673 3.13445 -0.00964 3.12871 3.14084 -0.00400 2.03760 -2.13238 -0.05102 -1.10732 1.00589 3.08725 0.00265 -3.13692 -3.13612 0.00750 -0.00157 3.13795 3.13962 -0.00405 -1.03576 1.04904 -3.13577 2.10828 -2.09011 0.00826 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000013 0.001440 0.000383 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.918315e-08 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 3 3 4 4 5 5 6 6 8 8 8 14 15 15 15 2 3 4 5 6 8 14 7 14 12 13 9 10 11 15 16 17 18 1.0779 1.368 1.3689 1.3945 1.533 1.4624 1.346 1.0103 1.3245 1.188 1.1901 1.0895 1.0893 1.0869 1.4793 1.0924 1.0923 1.0886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 5 1 1 8 3 3 7 3 3 12 4 4 4 9 9 10 4 4 5 14 14 14 16 16 17 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 14 14 14 15 15 15 15 15 15 3 4 4 5 6 6 8 14 14 7 14 14 12 13 13 9 10 11 10 11 11 5 15 15 16 17 18 17 18 18 129.5207 121.8592 108.6201 104.1914 129.9156 125.8915 126.4782 108.9633 124.5582 124.6374 111.158 124.2046 118.1745 119.747 122.0783 109.8295 109.6554 108.3937 110.0718 109.5616 109.3014 107.0671 125.5156 127.4172 110.2637 110.0716 110.4974 108.3218 108.8037 108.8312 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 1 6 6 1 1 5 5 1 1 1 14 14 14 1 1 8 8 3 3 7 7 4 4 4 5 5 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 14 14 14 14 14 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 14 14 15 15 15 15 15 5 6 5 6 8 14 8 14 7 14 7 14 12 13 12 13 9 10 11 9 10 11 5 15 5 15 4 15 4 15 16 17 18 16 17 -179.8517 0.5808 0.0811 -179.4864 -0.3731 179.7988 179.6879 -0.1402 -179.9935 0.0053 -0.4029 179.5959 -0.5513 179.2618 179.9662 -0.2207 116.7267 -122.1955 -2.9431 -63.4707 57.607 176.8595 0.1405 -179.7428 -179.6916 0.4251 -0.0903 179.7901 179.9085 -0.2111 -59.3496 60.1001 -179.6697 120.7909 -119.7594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 5 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.87790000000001 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5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 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 15 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 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 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|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 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|15 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|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10450 0.88452 0.18624 0.22695 0.21902 0.76706 0.45839 0.51455 0.49741 0.45959 0.25599 0.19972 0.16615 -0.27794 0.02350 0.00469 0.02038 0.01690 0.01467 0.02302 0.01321 0.00845 0.26680 0.47177 -0.01014 -0.09194 0.00505 0.00676 0.01384 1.10446 0.88467 0.20561 0.23294 0.19360 0.75526 0.50456 0.53584 0.46834 0.48112 0.31844 0.21407 0.10000 0.26737 -0.03228 -0.12826 -0.11524 0.02771 0.01463 0.01330 0.00738 0.01008 1.09530 0.89602 0.27647 0.26381 0.25792 0.85583 0.63063 0.60571 0.59213 0.63048 0.47796 0.38215 0.31792 -0.22758 -0.04919 0.00582 -0.08180 0.00761 0.00797 0.01246 0.00635 0.00556 1.09526 0.89591 0.27618 0.26763 0.26170 0.85237 0.62886 0.60866 0.60231 0.64821 0.46714 0.37942 0.34006 -0.22917 -0.01988 0.06150 -0.01723 0.00690 0.00624 0.01071 0.00510 0.00434 1.13282 0.85402 0.07298 0.17231 0.20996 0.67764 0.16263 0.35039 0.42104 0.48384 0.04865 0.13969 0.21389 0.08120 0.00000 0.01895 0.00372 0.01182 0.00766 0.01630 0.00896 0.00837 0.26238 0.38035 -0.10266 -0.01722 0.01100 0.01776 0.01083 1.10435 0.88491 0.21651 0.18493 0.23696 0.73909 0.52291 0.46302 0.55715 0.50851 0.27815 0.17133 0.35285 0.12382 -0.00313 -0.01262 -0.00191 0.01071 0.00606 0.01005 0.01380 0.01662 0.26970 0.46828 0.01148 -0.01035 0.00591 0.00766 0.00843 0.26978 0.46896 0.02000 -0.00757 0.01277 0.00338 0.00595 0.26942 0.47403 0.02263 0.01155 0.00461 0.00569 0.01216 0.26175 0.55525 0.15147 -0.02078 0.00121 0.00245 0.01079 0.26168 0.55758 0.15507 0.02830 0.00235 0.00859 0.00352 1.10453 0.88478 0.18739 0.20266 0.23489 0.77476 0.46153 0.47286 0.53514 0.35130 0.20954 0.13366 0.06531 -0.15258 0.08014 0.07794 0.10619 0.02523 0.02205 0.03513 0.02198 0.01713 1.10418 0.88502 0.22353 0.22826 0.20135 0.72927 0.53665 0.54137 0.49776 0.51215 0.33570 0.35394 0.19573 0.45285 -0.01349 -0.00653 0.00927 0.01225 0.00715 0.00867 0.00951 0.00445 0.26510 0.46704 0.01021 0.00317 0.01396 0.00511 0.00442 0.26510 0.46748 0.00862 0.00339 0.00605 0.01121 0.00621 0.26685 0.47647 0.01790 0.00588 0.00544 0.00984 0.00844 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C H C N N B H C H H H H H C C H H H 0.213013 0.337860 -0.063591 0.030468 -0.152224 -0.096851 0.437556 -0.384064 0.238874 0.226730 0.199902 0.037862 -0.017082 0.148446 -0.829021 0.230984 0.231948 0.209190 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 25 26 27 28 29 30 31 32 33 34 O O O O O V V V V V -0.576091 -0.524926 -0.494107 -0.490226 -0.428021 -0.076133 -0.024409 -0.011905 0.004790 0.012091 1.172936 1.219922 0.841493 1.635844 1.256069 1.023521 1.692555 0.219327 0.193379 0.178846 3.292541256889D+02 10.5080 7.4685 -3.3128 13.3105 -20.1156 -23.0124 -32.7200 10.3008 -6.2446 -1.3005 5.1671 2.2703 -7.4373 10.3008 -6.2446 -1.3005 -283.1180 -98.7869 -3.5751 -82.7406 -43.2710 -9.5436 -88.1617 -37.7259 0.9792 2.1020 -1877.7808 -678.5602 -507.5208 -277.7304 -108.7389 -178.4282 86.8554 -113.4936 83.9854 -446.6046 -376.4218 -200.6868 45.8583 -34.0809 -56.4472 0 -330.7066381 9.719E-9 2.347E-5 3.8415764,1.6878786,-5.529455,7.6584012,-4.6426851,-0.9668786 C01 [X(C5H10B1N2)] -0.5188119 0.475871 -0.9096669 -0.000007172 0.000021574 -0.000059138 -0.000019806 -0.000012104 0.000003677 -0.000008265 0.000000969 0.000066337 -0.000034204 -0.000019913 0.000023629 0.000025490 0.000039930 -0.000011037 0.000024368 0.000001265 0.000001808 0.000034452 0.000010575 0.000002603 -0.000037833 -0.000020366 0.000001666 -0.000038354 -0.000007394 0.000010477 -0.000027271 -0.000028573 -0.000002559 -0.000042381 -0.000022303 0.000005153 0.000008173 0.000005463 -0.000000745 0.000025767 0.000028209 -0.000019358 0.000033466 -0.000015659 -0.000020557 0.000014038 0.000012540 0.000013307 -0.000001867 -0.000016429 -0.000005636 0.000012259 0.000024158 0.000000865 0.000039141 -0.000001941 -0.000010490 98.87790000000001 AuxInfo=1/0/N:15,8,1,14,3,6,5,4/CRV:3.3,4.3,5.3/rA:18nC3HC3NNBHCHHHHHC3CHHH/rB:s1;s1;s1;s3;s3;s5;s4;s8;s8;s8;s6;s6;s4s5;s14;s15;s15;s15;/rC:2.6401,1.6007,1.061;2.5995,2.1229,2.0031;3.2392,.4109,.7503;2.0444,2.0978,-.0669;2.9693,.2362,-.6066;4.0275,-.5558,1.6415;3.2744,-.5552,-1.1556;1.2896,3.3458,-.1735;1.7957,4.0265,-.8573;.2828,3.1356,-.5322;1.2324,3.7974,.8135;4.177,-.2695,2.7848;4.4655,-1.5613,1.1793;2.2584,1.2455,-1.0864;1.7799,1.4283,-2.4742;.69,1.5005,-2.4921;2.1919,2.3483,-2.8947;2.0862,.5894,-3.0966; Gaussian 16 GINC-IRENE3818 ZOUBRITL Me_H-H+ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.87790000000001 AuxInfo=1/0/N:15,8,1,14,3,6,5,4/CRV:3.3,4.3,5.3/rA:18nC3HC3NNBHCHHHHHC3CHHH/rB:s1;s1;s1;s3;s3;s5;s4;s8;s8;s8;s6;s6;s4s5;s14;s15;s15;s15;/rC:2.6401,1.6007,1.061;2.5995,2.1229,2.0031;3.2392,.4109,.7503;2.0444,2.0978,-.0669;2.9693,.2362,-.6066;4.0275,-.5558,1.6415;3.2744,-.5552,-1.1556;1.2896,3.3458,-.1735;1.7957,4.0265,-.8573;.2828,3.1356,-.5322;1.2324,3.7974,.8135;4.177,-.2695,2.7848;4.4655,-1.5613,1.1793;2.2584,1.2455,-1.0864;1.7799,1.4283,-2.4742;.69,1.5005,-2.4921;2.1919,2.3483,-2.8947;2.0862,.5894,-3.0966; Me_H-H+ Redundant internal coordinates found in file. (old form). Charge = 1 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 3 3 4 4 5 5 6 6 8 8 8 14 15 15 15 2 3 4 5 6 8 14 7 14 12 13 9 10 11 15 16 17 18 1.0779 1.368 1.3689 1.3945 1.533 1.4624 1.346 1.0103 1.3245 1.188 1.1901 1.0895 1.0893 1.0869 1.4793 1.0924 1.0923 1.0886 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 5 1 1 8 3 3 7 3 3 12 4 4 4 9 9 10 4 4 5 14 14 14 16 16 17 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 14 14 14 15 15 15 15 15 15 3 4 4 5 6 6 8 14 14 7 14 14 12 13 13 9 10 11 10 11 11 5 15 15 16 17 18 17 18 18 129.5207 121.8592 108.6201 104.1914 129.9156 125.8915 126.4782 108.9633 124.5582 124.6374 111.158 124.2046 118.1745 119.747 122.0783 109.8295 109.6554 108.3937 110.0718 109.5616 109.3014 107.0671 125.5156 127.4172 110.2637 110.0716 110.4974 108.3218 108.8037 108.8312 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 4 2 2 3 3 1 1 6 6 1 1 5 5 1 1 1 14 14 14 1 1 8 8 3 3 7 7 4 4 4 5 5 5 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 14 14 14 14 14 14 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 14 14 15 15 15 15 15 15 5 6 5 6 8 14 8 14 7 14 7 14 12 13 12 13 9 10 11 9 10 11 5 15 5 15 4 15 4 15 16 17 18 16 17 18 -179.8517 0.5808 0.0811 -179.4864 -0.3731 179.7988 179.6879 -0.1402 -179.9935 0.0053 -0.4029 179.5959 -0.5513 179.2618 179.9662 -0.2207 116.7267 -122.1955 -2.9431 -63.4707 57.607 176.8595 0.1405 -179.7428 -179.6916 0.4251 -0.0903 179.7901 179.9085 -0.2111 -59.3496 60.1001 -179.6697 120.7909 -119.7594 0.4707 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00198 0.00278 0.00705 0.00976 0.01068 0.01274 0.01365 0.01958 0.04313 0.04805 0.05365 0.05473 0.05634 0.06103 0.06134 0.06978 0.08393 0.10571 0.11292 0.12695 0.12799 0.13268 0.13900 0.15057 0.18195 0.19021 0.19608 0.20532 0.23687 0.24878 0.25037 0.25146 0.28837 0.33039 0.33817 0.34218 0.34889 0.34945 0.35320 0.35382 0.35935 0.37979 0.39650 0.42368 0.45202 0.47550 0.48283 0.59078 Angle between quadratic step and forces= 60.19 degrees. 1 2 0.00069306 0.00000034 0.00000029 0.00000001 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 2.03697 2.58509 2.58692 2.63514 2.89697 2.76352 2.54348 1.90928 2.50293 2.24503 2.24905 2.05882 2.05850 2.05386 2.79542 2.06434 2.06410 2.05714 2.26056 2.12684 1.89578 1.81848 2.26746 2.19722 2.20746 1.90177 2.17395 2.17533 1.94007 2.16778 2.06253 2.08998 2.13067 1.91689 1.91385 1.89183 1.92111 1.91221 1.90767 1.86867 2.19066 2.22385 1.92447 1.92111 1.92854 1.89057 1.89898 1.89946 -3.13900 0.01014 0.00142 -3.13263 -0.00651 3.13808 3.13615 -0.00245 -3.14148 0.00009 -0.00703 3.13454 -0.00962 3.12871 3.14100 -0.00385 2.03727 -2.13271 -0.05137 -1.10777 1.00543 3.08678 0.00245 -3.13710 -3.13621 0.00742 -0.00158 3.13793 3.13999 -0.00369 -1.03585 1.04895 -3.13583 2.10820 -2.09020 0.00822 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00007 -0.00005 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00007 0.00006 -0.00002 0.00001 0.00005 0.00001 -0.00006 -0.00004 0.00002 -0.00001 0.00000 -0.00000 -0.00002 0.00005 0.00004 0.00004 -0.00008 0.00003 0.00005 -0.00008 0.00079 -0.00071 -0.00002 0.00001 0.00001 -0.00018 0.00006 0.00012 0.00047 -0.00058 0.00012 -0.00000 0.00002 0.00000 -0.00000 -0.00003 0.00000 -0.00004 -0.00007 0.00012 -0.00008 0.00001 -0.00002 0.00008 0.00001 0.00000 0.00017 0.00011 0.00030 0.00024 -0.00026 -0.00020 -0.00038 -0.00031 0.00018 -0.00020 0.00024 -0.00013 -0.00024 -0.00029 -0.00031 -0.00036 0.00096 0.00097 0.00099 0.00089 0.00090 0.00092 0.00018 -0.00001 0.00025 0.00005 0.00001 0.00021 -0.00036 -0.00016 -0.00041 -0.00036 -0.00036 -0.00065 -0.00059 -0.00060 -0.00000 -0.00000 -0.00007 0.00006 -0.00002 0.00001 0.00005 0.00001 -0.00006 -0.00004 0.00002 -0.00001 0.00000 -0.00000 -0.00002 0.00005 0.00004 0.00004 -0.00008 0.00003 0.00005 -0.00008 0.00079 -0.00071 -0.00002 0.00001 0.00001 -0.00018 0.00006 0.00012 0.00047 -0.00058 0.00012 -0.00000 0.00002 0.00000 -0.00000 -0.00003 0.00000 -0.00004 -0.00007 0.00012 -0.00008 0.00001 -0.00002 0.00008 0.00001 0.00000 0.00017 0.00011 0.00030 0.00024 -0.00026 -0.00020 -0.00038 -0.00031 0.00018 -0.00020 0.00024 -0.00013 -0.00024 -0.00029 -0.00031 -0.00036 0.00096 0.00097 0.00099 0.00089 0.00090 0.00092 0.00018 -0.00001 0.00025 0.00005 0.00001 0.00021 -0.00036 -0.00016 -0.00041 -0.00036 -0.00036 -0.00065 -0.00059 -0.00060 2.03697 2.58509 2.58685 2.63521 2.89696 2.76352 2.54353 1.90929 2.50287 2.24498 2.24907 2.05881 2.05850 2.05385 2.79540 2.06439 2.06414 2.05718 2.26049 2.12687 1.89583 1.81840 2.26825 2.19651 2.20744 1.90178 2.17396 2.17515 1.94014 2.16790 2.06300 2.08939 2.13079 1.91689 1.91387 1.89183 1.92111 1.91219 1.90767 1.86863 2.19059 2.22397 1.92438 1.92112 1.92853 1.89065 1.89899 1.89946 -3.13883 0.01025 0.00172 -3.13239 -0.00677 3.13789 3.13577 -0.00276 -3.14130 -0.00010 -0.00679 3.13441 -0.00986 3.12842 3.14069 -0.00422 2.03823 -2.13174 -0.05038 -1.10689 1.00633 3.08770 0.00264 -3.13712 -3.13596 0.00747 -0.00157 3.13814 3.13963 -0.00384 -1.03626 1.04859 -3.13619 2.10755 -2.09079 0.00762 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000013 0.002369 0.000693 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.160062e-08 0.000000 1.077919 0.000000 1.367970 2.215839 0.000000 1.368938 2.143279 2.222878 0.000000 2.179721 3.241450 1.394458 2.147623 0.000000 2.629207 3.057049 1.533012 3.727340 2.607898 0.000000 3.156526 4.195851 2.137027 3.120355 1.010347 2.896718 0.000000 2.528424 2.819370 3.642570 1.462390 3.560699 5.100294 4.485732 0.000000 3.205795 3.528671 4.212022 2.099163 3.975758 5.676513 4.823684 1.089483 0.000000 3.232778 3.580594 4.220137 2.096862 3.953405 5.689870 4.791680 1.089311 1.785546 0.000000 2.620689 2.467398 3.936985 2.079157 4.208957 5.239139 5.195366 1.086855 1.777964 1.774969 0.000000 2.971732 2.970336 2.341228 4.275959 3.635330 1.188018 4.052505 5.491665 6.114781 6.145048 5.394050 0.000000 3.653022 4.211167 2.361592 4.561096 2.942615 1.190148 2.807594 5.999651 6.519140 6.518045 6.269127 2.080779 0.000000 2.209771 3.229736 2.243228 1.345954 1.324492 3.716989 2.068722 2.486603 2.828532 2.789729 3.342771 4.578431 4.228794 0.000000 3.642365 4.604356 3.682642 2.512593 2.514659 5.091874 2.811834 3.034845 3.060301 2.987837 4.089090 6.023679 5.431177 1.479274 0.000000 4.054272 4.923454 4.266022 2.841260 3.216966 5.696860 3.562483 3.023333 3.205592 2.584630 4.061561 6.567888 6.091633 2.121542 1.092401 0.000000 4.050547 4.919873 4.258666 2.842690 3.209418 5.690355 3.553370 3.035473 2.669195 3.137809 4.095234 6.561188 6.086960 2.119048 1.092274 1.771039 0.000000 4.314510 5.349959 4.019923 3.384695 2.665448 5.246879 2.547418 4.095968 4.112536 4.038737 5.129196 6.300743 5.345045 2.121564 1.088590 1.773407 1.773609 0.000000 3.8197628 1.7443604 1.2158758 1 -330.706638114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111 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=999772388. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.10D-14 1.75D-09 XBig12= 3.53D+01 2.77D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.10D-14 1.75D-09 XBig12= 2.80D+00 2.56D-01. 54 vectors produced by pass 2 Test12= 1.10D-14 1.75D-09 XBig12= 5.66D-02 4.03D-02. 54 vectors produced by pass 3 Test12= 1.10D-14 1.75D-09 XBig12= 5.29D-04 4.69D-03. 54 vectors produced by pass 4 Test12= 1.10D-14 1.75D-09 XBig12= 3.89D-06 2.33D-04. 54 vectors produced by pass 5 Test12= 1.10D-14 1.75D-09 XBig12= 2.31D-08 2.08D-05. 45 vectors produced by pass 6 Test12= 1.10D-14 1.75D-09 XBig12= 1.19D-10 1.20D-06. 7 vectors produced by pass 7 Test12= 1.10D-14 1.75D-09 XBig12= 5.23D-13 8.36D-08. 3 vectors produced by pass 8 Test12= 1.10D-14 1.75D-09 XBig12= 2.34D-15 6.87D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 379 with 57 vectors. Isotropic polarizability for W= 0.000000 90.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 25 26 27 28 29 30 31 32 33 34 O O O O O V V V V V -0.576091 -0.524926 -0.494107 -0.490226 -0.428021 -0.076133 -0.024409 -0.011905 0.004790 0.012091 1.172936 1.219922 0.841493 1.635844 1.256069 1.023521 1.692555 0.219327 0.193379 0.178846 3.292541241632D+02 PT14842.800S 2021-03-13T20:17:11.000 -10.40089 -10.38464 -6.92745 -1.26734 -1.13611 -1.00295 -0.94034 -0.90036 -0.83653 -0.79541 -0.74165 -0.68544 -0.67752 -0.65525 -0.62593 -0.61822 -0.60484 -0.58361 -0.58045 -0.57609 -0.52493 -0.49411 -0.49023 -0.42802 -0.07613 -0.02441 -0.01190 0.00479 0.01209 0.01995 0.02973 0.03036 0.03441 0.04039 0.05603 0.05727 0.05826 0.06378 0.07661 0.08510 0.08766 0.08785 0.09689 0.10529 0.10859 0.11114 0.11432 0.11893 0.12490 0.12663 0.13095 0.14242 0.14545 0.15518 0.15666 0.16143 0.16399 0.17013 0.17834 0.17975 0.18450 0.19032 0.20175 0.21323 0.21592 0.22444 0.22737 0.23199 0.23880 0.24157 0.25652 0.26021 0.26163 0.27219 0.27890 0.29902 0.30688 0.31652 0.32718 0.33064 0.34258 0.37145 0.37622 0.38943 0.43106 0.43202 0.43856 0.45003 0.46398 0.46466 0.46899 0.51771 0.52947 0.55283 0.57188 0.57681 0.59596 0.61108 0.61754 0.62932 0.63112 0.63711 0.65125 0.66913 0.67563 0.67956 0.68631 0.70653 0.72021 0.73424 0.75649 0.78300 0.78805 0.79074 0.79946 0.82403 0.83624 0.84464 0.86373 0.89120 0.92220 0.93789 0.96474 0.96823 0.98681 1.01408 1.03910 1.04328 1.08890 1.11808 1.12537 1.13941 1.14769 1.17603 1.22212 1.25412 1.32529 1.35109 1.37285 1.41628 1.42670 1.44369 1.45054 1.46265 1.51167 1.56483 1.58009 1.58076 1.59332 1.60908 1.62696 1.63439 1.66332 1.66865 1.67948 1.69104 1.69484 1.70892 1.74119 1.75100 1.77016 1.83181 1.84478 1.85808 1.87457 1.94678 1.96233 1.97504 2.02793 2.03094 2.04429 2.06787 2.09547 2.10035 2.13046 2.13592 2.16179 2.19298 2.19573 2.25154 2.28545 2.28940 2.36865 2.42493 2.46623 2.48174 2.49668 2.52268 2.52545 2.53206 2.55413 2.56827 2.57740 2.61439 2.62876 2.65177 2.66208 2.71405 2.71477 2.72818 2.75002 2.78789 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0.00715 0.02862 0.01778 -0.02564 -0.00645 0.00438 0.00148 -0.00060 0.00098 -0.00069 -0.27055 -0.18658 -0.35178 0.01242 0.00220 0.00530 0.00180 0.00057 -0.00500 0.01197 -1.11008 -1.77696 -0.96505 -0.00089 -0.00045 0.00030 0.00006 0.00255 -0.00142 -0.00062 -0.00423 -0.00375 -0.00030 -0.00319 -0.00016 -0.00006 0.00004 0.00143 -0.00082 -0.00028 0.00874 0.00920 0.00219 -0.00798 -0.00200 0.00091 0.00005 -0.00072 0.00038 0.00016 0.00273 0.00508 0.00362 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 H 1S 2S 3S 4S 5PX 5PY 5PZ 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 4 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 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 7 H 1S 2S 3S 4S 5PX 5PY 5PZ 8 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 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 15 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 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 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|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 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|15 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|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10450 0.88452 0.18624 0.22695 0.21902 0.76706 0.45839 0.51455 0.49741 0.45959 0.25599 0.19972 0.16615 -0.27794 0.02350 0.00469 0.02038 0.01690 0.01467 0.02302 0.01321 0.00845 0.26680 0.47177 -0.01014 -0.09194 0.00505 0.00676 0.01384 1.10446 0.88467 0.20561 0.23294 0.19360 0.75526 0.50456 0.53584 0.46834 0.48112 0.31844 0.21407 0.10000 0.26737 -0.03228 -0.12826 -0.11524 0.02771 0.01463 0.01330 0.00738 0.01008 1.09530 0.89602 0.27647 0.26381 0.25792 0.85583 0.63063 0.60571 0.59213 0.63048 0.47796 0.38215 0.31792 -0.22758 -0.04919 0.00582 -0.08180 0.00761 0.00797 0.01246 0.00635 0.00556 1.09526 0.89591 0.27618 0.26763 0.26170 0.85237 0.62886 0.60866 0.60231 0.64821 0.46714 0.37942 0.34006 -0.22917 -0.01988 0.06150 -0.01723 0.00690 0.00624 0.01071 0.00510 0.00434 1.13282 0.85402 0.07298 0.17231 0.20996 0.67764 0.16263 0.35039 0.42104 0.48384 0.04865 0.13969 0.21389 0.08120 0.00000 0.01895 0.00372 0.01182 0.00766 0.01630 0.00896 0.00837 0.26238 0.38035 -0.10266 -0.01722 0.01100 0.01776 0.01083 1.10435 0.88491 0.21651 0.18493 0.23696 0.73909 0.52291 0.46302 0.55715 0.50851 0.27815 0.17133 0.35285 0.12382 -0.00313 -0.01262 -0.00191 0.01071 0.00606 0.01005 0.01380 0.01662 0.26970 0.46828 0.01148 -0.01035 0.00591 0.00766 0.00843 0.26978 0.46896 0.02000 -0.00757 0.01277 0.00338 0.00595 0.26942 0.47403 0.02263 0.01155 0.00461 0.00569 0.01216 0.26175 0.55525 0.15147 -0.02078 0.00121 0.00245 0.01079 0.26168 0.55758 0.15507 0.02830 0.00235 0.00859 0.00352 1.10453 0.88478 0.18739 0.20266 0.23489 0.77476 0.46153 0.47286 0.53514 0.35130 0.20954 0.13366 0.06531 -0.15258 0.08014 0.07794 0.10619 0.02523 0.02205 0.03513 0.02198 0.01713 1.10418 0.88502 0.22353 0.22825 0.20135 0.72927 0.53665 0.54137 0.49776 0.51215 0.33570 0.35394 0.19573 0.45285 -0.01349 -0.00653 0.00927 0.01225 0.00715 0.00867 0.00951 0.00445 0.26510 0.46704 0.01021 0.00317 0.01396 0.00511 0.00442 0.26510 0.46748 0.00862 0.00339 0.00605 0.01121 0.00621 0.26685 0.47647 0.01790 0.00588 0.00544 0.00984 0.00844 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C H C N N B H C H H H H H C C H H H 0.213013 0.337860 -0.063591 0.030468 -0.152224 -0.096851 0.437556 -0.384064 0.238874 0.226730 0.199902 0.037862 -0.017082 0.148446 -0.829020 0.230984 0.231948 0.209190 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 8 14 15 C C N N B C C C 0.550873 -0.063591 0.030468 0.285332 -0.076071 0.281442 0.148446 -0.156898 1.00000 74.636 -24.921 95.645 16.745 -7.988 100.667 72.573 -17.945 89.995 9.797 -2.154 91.150 -23.8060 -0.0007 -0.0004 0.0008 41.1794 53.6275 132.1495 191.8659 205.5759 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 130.4788 191.8193 205.3153 227.1944 231.3574 297.7194 312.3215 411.0689 450.2796 596.2664 648.9743 659.4259 693.8763 717.6022 808.3203 849.4958 899.8650 1013.9649 1026.7711 1040.8632 1064.7774 1099.8915 1181.9962 1183.4549 1226.7352 1257.7735 1281.2291 1395.0911 1398.6087 1425.0631 1475.9957 1476.6034 1483.6660 1506.2287 1521.5177 1530.6406 1630.1377 1664.7305 2617.3714 2714.2191 3063.6886 3090.5224 3136.4368 3174.7377 3177.8509 3203.5547 3294.4346 3658.7939 2.0518 1.1925 1.1810 2.2728 2.5446 2.5581 2.9094 1.1403 2.5103 4.2535 4.3221 3.6862 4.3346 1.1220 3.2469 1.4389 1.3381 1.4114 1.5517 3.8538 1.5331 1.6174 1.3351 1.3540 2.8899 1.4763 1.4975 2.7698 4.2252 1.3240 1.0824 1.2513 1.3402 1.0381 1.1089 2.8723 5.2518 4.4393 1.0535 1.1321 1.0376 1.0334 1.1016 1.1030 1.1073 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