Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 24-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 26 26 43 44 238 (5D, 7F) def2SVP 72 72 C1[X(C9H14BN2)] C1[X(C9H14BN2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 146.92069999999995 0 2 AuxInfo=1/0/N:17,19,2,4,15,16,1,5,3,11,14,6/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,7.3,8.3,9.3/rA:26nC3C3C3C3C3NHHHHBHHNCCCHCHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s11;s11;s3;s14;s14;s15;s15;s16s17;s16;s17;s19;s16;s19;s17;s15;/rC:-1.0262,-.55,.0002;.3806,-.55,.0002;1.0473,.6766,.0002;.2933,1.8514,0;-1.1099,1.7485,-.0002;-1.7695,.5736,0;-1.5918,-1.4989,.0003;.9354,-1.497,.0005;.7773,2.8363,-.0001;-1.7433,2.6536,-.0003;-3.3484,.516,0;-3.938,.4925,1.0219;-3.9381,.4965,-1.0219;2.5164,.7298,-.0011;3.3269,.759,1.13;3.3252,.7587,-1.1333;4.6649,.8071,.7148;3.0995,1.6262,1.714;4.6639,.807,-.7201;3.1598,-.1227,-1.717;5.1907,-.0506,1.079;5.1892,-.0508,-1.0849;3.0968,1.6257,-1.7173;5.1261,1.7004,-1.0851;5.1277,1.7005,1.0789;3.1624,-.1222,1.7141; /usr/local/CompChem/Gaussian/g16/g16 Output=70.log chk=70.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 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 12 12 12 12 12 14 1 1 1 1 11 1 1 14 12 12 12 1 12 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 3 1 1 2 0 0 0 1 0 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 4 4 5 5 6 11 11 14 14 15 15 15 16 16 16 17 17 17 19 19 2 6 7 3 8 4 14 5 9 6 10 11 12 13 15 16 17 18 26 19 20 23 19 21 25 22 24 1.4069 1.3472 1.1046 1.3961 1.0974 1.396 1.47 1.407 1.0974 1.3474 1.1047 1.58 1.18 1.18 1.3918 1.3918 1.4017 1.07 1.07 1.4018 1.07 1.07 1.4349 1.07 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|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 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 12 3 3 15 14 14 14 17 17 18 14 14 14 19 19 20 15 15 15 19 19 21 16 16 16 17 17 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 6 7 7 3 8 8 4 14 14 5 9 9 6 10 10 5 11 11 12 13 13 15 16 16 17 18 26 18 26 26 19 20 23 20 23 23 19 21 25 21 25 25 17 22 24 22 24 24 123.4828 120.7972 115.72 118.5252 120.3635 121.1114 118.7792 120.5988 120.6219 118.5054 121.1328 120.3618 123.4969 120.7935 115.7097 117.2105 121.3947 121.3947 120.0 120.0 120.0 125.5966 125.6078 108.7956 108.4177 109.6801 109.6801 109.6801 109.6801 109.6834 108.4137 109.6809 109.6809 109.6809 109.6809 109.6842 107.1873 109.9195 109.9195 109.9195 109.9195 109.9347 107.1858 109.9198 109.9198 109.9198 109.9198 109.935 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|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 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 6 6 7 7 2 2 7 7 1 1 8 8 2 2 14 14 2 2 4 4 3 3 9 9 4 4 10 10 1 1 5 5 3 3 3 16 16 16 3 3 3 15 15 15 14 14 14 18 18 18 26 26 26 14 14 14 20 20 20 23 23 23 15 15 15 21 21 21 25 25 25 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 14 14 14 14 5 5 5 5 6 6 6 6 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 3 8 3 8 5 11 5 11 4 14 4 14 5 9 5 9 15 16 15 16 6 10 6 10 1 11 1 11 12 13 12 13 17 18 26 17 18 26 19 20 23 19 20 23 19 21 25 19 21 25 19 21 25 17 22 24 17 22 24 17 22 24 16 22 24 16 22 24 16 22 24 0.01 179.9941 -179.9926 -0.0086 -0.001 179.999 -179.9985 0.0015 -0.0113 -179.9425 -179.9952 0.0736 0.0043 -179.9944 179.9354 -0.0632 -90.0247 89.9528 90.0453 -89.9771 0.0051 179.9933 -179.9962 -0.008 -0.0067 179.9933 -179.9955 0.0045 89.8794 -90.1206 -90.1206 89.8794 179.9846 -60.2751 60.2443 0.0039 119.7442 -119.7364 -179.9874 -60.2481 60.2732 -0.0067 119.7326 -119.746 0.0004 -119.4326 119.4334 -119.7399 120.8271 -0.3069 119.7407 0.3077 -120.8263 0.0069 119.4395 -119.4258 -119.7325 -0.2998 120.8349 119.7462 -120.8212 0.3135 -0.0044 -119.4371 119.4282 119.4286 -0.0041 -121.1388 -119.4375 121.1299 -0.0048 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|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 0.10000e-02 0.10000e-05 F 250 A 238 A 398 250 672.9634121125 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 20 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01065 0.01578 0.01585 0.01616 0.01698 0.01850 0.01885 0.01984 0.02062 0.02110 0.02119 0.02171 0.02253 0.02339 0.03430 0.03864 0.04010 0.05385 0.05725 0.06078 0.06383 0.06859 0.06950 0.07351 0.08229 0.08252 0.08527 0.09080 0.09972 0.10578 0.12106 0.13662 0.15684 0.15873 0.16000 0.16000 0.16111 0.21769 0.21992 0.22417 0.23026 0.23433 0.24992 0.25000 0.25001 0.26174 0.26210 0.28150 0.32425 0.33176 0.33223 0.33919 0.33968 0.36751 0.37124 0.37230 0.37230 0.37230 0.37230 0.37232 0.37257 0.37849 0.39344 0.40972 0.40979 0.43154 0.45482 0.45976 0.46309 0.46677 0.49110 0.54749 -4.89203298e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.58049 2.65025 2.05819 2.68788 2.06007 2.68788 2.59792 2.58050 2.06007 2.65029 2.05819 2.68824 2.28052 2.28045 2.72907 2.72906 2.90464 2.09097 2.09101 2.90464 2.09106 2.09093 2.91582 2.07605 2.07606 2.07606 2.07605 2.14682 2.12915 2.00722 2.12351 2.04875 2.11092 2.01224 2.13547 2.13547 2.12350 2.11092 2.04876 2.14682 2.12914 2.00722 2.01348 2.13487 2.13483 2.06438 2.06450 2.15430 2.13886 2.13884 2.00549 1.84454 1.93641 1.93636 1.94522 1.94551 1.85752 1.84455 1.93656 1.93621 1.94523 1.94550 1.85752 1.86510 1.93101 1.93080 1.93946 1.93941 1.85920 1.86510 1.93078 1.93103 1.93947 1.93940 1.85920 -0.00005 3.14130 -3.14142 -0.00007 0.00019 -3.14140 3.14157 -0.00002 -0.00012 3.14142 -3.14146 0.00008 0.00015 -3.14117 -3.14139 0.00048 0.00121 3.13978 -3.14044 -0.00186 -0.00001 -3.14136 3.14132 -0.00003 -0.00016 3.14143 3.14120 -0.00039 -0.00090 -3.14089 3.14069 0.00070 3.14121 -1.03103 1.02994 0.00242 2.11336 -2.10885 -3.14100 -1.02996 1.03101 -0.00222 2.10883 -2.11338 -0.00156 -2.11518 2.11186 -2.10677 2.06280 0.00665 2.10374 -0.00988 -2.06602 0.00104 2.11453 -2.11251 -2.10435 0.00914 2.06528 2.10616 -2.06353 -0.00739 0.00032 -2.10764 2.10855 2.10856 0.00060 -2.06640 -2.10763 2.06760 0.00060 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00015 0.00001 -0.00000 -0.00002 -0.00000 -0.00008 0.00001 0.00002 0.00002 0.00002 0.00004 0.00000 0.00002 0.00004 0.00000 0.00002 0.00006 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00003 0.00005 -0.00002 -0.00001 0.00003 -0.00002 -0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00004 -0.00003 0.00004 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00003 -0.00022 -0.00003 -0.00005 0.00000 -0.00006 -0.00016 0.00003 0.00000 -0.00020 -0.00003 0.00049 0.00010 0.00007 0.00012 0.00012 0.00020 0.00002 0.00002 0.00020 0.00002 0.00002 0.00005 0.00005 0.00002 0.00002 0.00005 -0.00013 0.00007 0.00007 -0.00002 0.00010 -0.00008 0.00006 -0.00004 -0.00003 -0.00004 -0.00007 0.00011 -0.00012 0.00004 0.00008 0.00025 -0.00010 -0.00015 -0.00028 0.00014 0.00014 -0.00004 -0.00004 0.00009 -0.00007 0.00003 0.00013 -0.00023 0.00014 0.00001 -0.00007 0.00003 0.00013 -0.00023 0.00014 0.00001 0.00003 0.00011 -0.00004 0.00000 -0.00003 -0.00008 0.00003 -0.00004 0.00012 -0.00003 0.00001 -0.00008 -0.00018 -0.00004 -0.00030 -0.00016 0.00011 0.00013 0.00021 0.00024 0.00009 0.00009 -0.00006 -0.00005 0.00008 -0.00007 0.00007 -0.00008 0.00012 0.00017 0.00013 0.00018 -0.00016 -0.00027 -0.00001 -0.00013 0.00006 0.00004 0.00017 0.00015 0.00045 -0.00077 0.00047 -0.00074 -0.00003 -0.00033 -0.00022 -0.00007 -0.00037 -0.00026 0.00001 -0.00029 -0.00018 0.00005 -0.00025 -0.00014 0.00005 -0.00004 0.00002 0.00019 0.00010 0.00015 0.00024 0.00015 0.00020 -0.00002 -0.00006 -0.00011 0.00012 0.00008 0.00003 0.00017 0.00013 0.00008 -0.00002 0.00002 0.00014 0.00014 0.00018 0.00030 0.00002 0.00007 0.00018 -0.00002 0.00019 0.00002 0.00008 -0.00001 0.00008 -0.00027 -0.00002 -0.00001 0.00015 0.00001 -0.00081 -0.00007 0.00000 -0.00005 -0.00005 0.00006 -0.00002 0.00002 0.00006 -0.00002 0.00001 0.00019 -0.00002 0.00000 0.00000 -0.00002 0.00009 0.00002 -0.00011 -0.00002 -0.00007 0.00009 -0.00000 0.00000 -0.00000 0.00001 0.00008 -0.00009 0.00006 0.00006 -0.00012 -0.00014 0.00003 0.00010 0.00009 -0.00046 0.00037 -0.00006 -0.00005 0.00011 -0.00003 -0.00005 0.00019 0.00026 -0.00030 -0.00005 -0.00003 -0.00004 0.00017 0.00026 -0.00031 -0.00005 -0.00003 -0.00015 0.00012 -0.00002 -0.00003 0.00011 -0.00003 0.00012 -0.00016 -0.00002 -0.00003 0.00011 0.00039 0.00051 0.00007 0.00019 -0.00023 -0.00026 0.00007 0.00004 -0.00017 -0.00019 -0.00030 -0.00032 -0.00018 -0.00031 -0.00016 -0.00029 0.00021 0.00005 0.00019 0.00003 0.00034 0.00002 0.00047 0.00015 -0.00013 -0.00010 0.00016 0.00020 0.00057 -0.00023 0.00053 -0.00027 0.00008 0.00034 0.00037 0.00023 0.00049 0.00051 0.00001 0.00027 0.00030 -0.00014 0.00013 0.00015 -0.00022 -0.00009 -0.00020 -0.00028 -0.00015 -0.00026 -0.00018 -0.00005 -0.00017 -0.00001 0.00002 0.00013 -0.00009 -0.00006 0.00006 0.00001 0.00004 0.00015 0.00014 0.00002 -0.00008 -0.00007 -0.00019 -0.00030 0.00003 -0.00008 -0.00019 0.00001 -0.00003 -0.00002 0.00003 -0.00001 0.00003 -0.00043 0.00001 -0.00001 -0.00005 -0.00002 -0.00033 0.00002 0.00008 0.00006 0.00007 0.00025 -0.00000 0.00004 0.00025 0.00000 0.00004 0.00024 0.00002 0.00002 0.00002 0.00002 -0.00005 0.00009 -0.00004 -0.00005 0.00003 0.00001 0.00006 -0.00003 -0.00003 -0.00003 0.00001 0.00002 -0.00005 0.00010 -0.00004 0.00011 -0.00007 -0.00005 -0.00020 -0.00032 0.00051 -0.00011 -0.00009 0.00020 -0.00010 -0.00002 0.00031 0.00003 -0.00017 -0.00004 -0.00010 -0.00001 0.00030 0.00003 -0.00017 -0.00004 0.00000 -0.00004 0.00008 -0.00001 -0.00005 0.00003 0.00000 0.00008 -0.00004 -0.00005 -0.00002 0.00003 0.00020 0.00047 -0.00023 0.00003 -0.00012 -0.00013 0.00029 0.00028 -0.00009 -0.00010 -0.00036 -0.00038 -0.00010 -0.00039 -0.00009 -0.00037 0.00033 0.00022 0.00032 0.00021 0.00019 -0.00025 0.00046 0.00003 -0.00007 -0.00006 0.00033 0.00034 0.00102 -0.00100 0.00101 -0.00101 0.00006 0.00002 0.00015 0.00016 0.00012 0.00025 0.00002 -0.00002 0.00012 -0.00009 -0.00012 0.00001 -0.00017 -0.00013 -0.00019 -0.00009 -0.00005 -0.00011 0.00005 0.00009 0.00004 -0.00003 -0.00004 0.00002 0.00004 0.00003 0.00008 0.00018 0.00017 0.00023 0.00012 0.00005 0.00006 0.00007 -0.00001 0.00001 0.00005 -0.00002 -0.00001 2.58051 2.65023 2.05818 2.68790 2.06006 2.68791 2.59749 2.58050 2.06006 2.65025 2.05818 2.68792 2.28055 2.28052 2.72913 2.72913 2.90489 2.09097 2.09105 2.90489 2.09106 2.09097 2.91606 2.07607 2.07608 2.07608 2.07607 2.14677 2.12924 2.00718 2.12347 2.04879 2.11093 2.01230 2.13544 2.13544 2.12347 2.11093 2.04879 2.14677 2.12924 2.00717 2.01360 2.13480 2.13479 2.06419 2.06419 2.15481 2.13875 2.13875 2.00569 1.84444 1.93639 1.93667 1.94525 1.94534 1.85748 1.84444 1.93654 1.93651 1.94526 1.94533 1.85748 1.86510 1.93097 1.93088 1.93945 1.93935 1.85922 1.86510 1.93086 1.93099 1.93942 1.93938 1.85922 0.00015 -3.14142 3.14153 -0.00003 0.00007 -3.14153 -3.14133 0.00026 -0.00021 3.14132 3.14136 -0.00030 0.00005 -3.14155 -3.14148 0.00011 0.00154 3.14001 -3.14012 -0.00166 0.00017 3.14158 -3.14141 -0.00001 -0.00023 3.14137 3.14154 -0.00005 0.00012 3.14129 -3.14149 -0.00031 3.14127 -1.03102 1.03009 0.00258 2.11348 -2.10859 -3.14099 -1.02998 1.03113 -0.00230 2.10871 -2.11337 -0.00173 -2.11531 2.11168 -2.10686 2.06274 0.00654 2.10380 -0.00978 -2.06598 0.00102 2.11450 -2.11249 -2.10432 0.00916 2.06536 2.10634 -2.06336 -0.00716 0.00044 -2.10759 2.10861 2.10863 0.00059 -2.06640 -2.10757 2.06758 0.00059 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000019 0.001351 0.000306 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.358861e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 4 4 5 5 6 11 11 14 14 15 15 15 16 16 16 17 17 17 19 19 2 6 7 3 8 4 14 5 9 6 10 11 12 13 15 16 17 18 26 19 20 23 19 21 25 22 24 1.3655 1.4025 1.0891 1.4224 1.0901 1.4224 1.3748 1.3655 1.0901 1.4025 1.0891 1.4226 1.2068 1.2068 1.4442 1.4442 1.5371 1.1065 1.1065 1.5371 1.1065 1.1065 1.543 1.0986 1.0986 1.0986 1.0986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 12 3 3 15 14 14 14 17 17 18 14 14 14 19 19 20 15 15 15 19 19 21 16 16 16 17 17 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 6 7 7 3 8 8 4 14 14 5 9 9 6 10 10 5 11 11 12 13 13 15 16 16 17 18 26 18 26 26 19 20 23 20 23 23 19 21 25 21 25 25 17 22 24 22 24 24 123.0036 121.9913 115.0051 121.6684 117.3849 120.9467 115.2927 122.3537 122.3536 121.6674 120.947 117.3856 123.004 121.9909 115.0051 115.364 122.3191 122.3169 118.2804 118.2873 123.4322 122.5474 122.5465 114.9059 105.6846 110.9481 110.945 111.4529 111.4696 106.4281 105.6847 110.9566 110.9365 111.4537 111.4688 106.428 106.8623 110.6388 110.6267 111.1231 111.1199 106.5241 106.8623 110.6258 110.6398 111.1235 111.1195 106.5241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 6 6 7 7 2 2 7 7 1 1 8 8 2 2 14 14 2 2 4 4 3 3 9 9 4 4 10 10 1 1 5 5 3 3 3 16 16 16 3 3 3 15 15 15 14 14 14 18 18 18 26 26 26 14 14 14 20 20 20 23 23 23 15 15 15 21 21 21 25 25 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 14 14 14 14 5 5 5 5 6 6 6 6 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 3 8 3 8 5 11 5 11 4 14 4 14 5 9 5 9 15 16 15 16 6 10 6 10 1 11 1 11 12 13 12 13 17 18 26 17 18 26 19 20 23 19 20 23 19 21 25 19 21 25 19 21 25 17 22 24 17 22 24 17 22 24 16 22 24 16 22 24 16 22 -0.0031 -180.0169 180.01 -0.0039 0.0111 -179.9889 -180.0011 -0.0011 -0.007 179.99 180.0074 0.0044 0.0088 -179.9757 -179.9882 0.0273 0.0693 179.8964 -179.934 -0.1069 -0.0007 180.0132 -180.0157 -0.0018 -0.0092 179.9907 179.9778 -0.0223 -0.0517 180.0403 -180.0516 0.0403 179.978 -59.0738 59.0113 0.1386 121.0869 -120.828 -179.9663 -59.0123 59.0727 -0.127 120.827 -121.0879 -0.0896 -121.1909 121.0008 -120.7092 118.1895 0.3812 120.5355 -0.5658 -118.3741 0.0597 121.1538 -121.0378 -120.5706 0.5235 118.3318 120.6741 -118.2318 -0.4234 0.0185 -120.7589 120.8108 120.8116 0.0342 -118.3961 -120.7581 118.4645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0165416294 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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1.49579 1.49614 1.51685 1.54762 1.57219 1.61040 1.61726 1.63373 1.63703 1.70545 1.73452 1.74472 1.75813 1.76550 1.79729 1.79842 1.81705 1.84016 1.84854 1.85416 1.86559 1.87343 1.90734 1.91049 1.91683 1.94004 1.94566 1.96062 1.96369 1.96584 1.98609 1.99141 2.00137 2.01436 2.02376 2.03483 2.03542 2.03808 2.04625 2.04799 2.08505 2.09094 2.11958 2.12363 2.13369 2.17170 2.17653 2.27004 2.29325 2.32214 2.32925 2.33337 2.34340 2.36665 2.37823 2.42336 2.43766 2.43819 2.43938 2.49843 2.52715 2.55519 2.60249 2.61270 2.65324 2.66521 2.67380 2.68393 2.70596 2.72781 2.75905 2.77858 2.82115 2.82827 2.84592 2.88086 2.92518 2.93503 2.94204 2.96935 2.98577 3.00155 3.01855 3.03628 3.04156 3.07473 3.12985 3.14587 3.19177 3.24568 3.27821 3.29460 3.30950 3.35341 3.67558 2-A. -8.1320 0.0013 -0.0020 8.1320 -111.8155 -65.4978 -76.5454 0.0068 -0.0096 -0.0322 -27.1959 19.1218 8.0741 0.0068 -0.0096 -0.0322 -289.5608 0.0112 -0.0042 -11.8777 0.0322 -0.0399 -21.7850 0.0016 -0.0058 -0.1675 -4511.3522 -303.4523 -285.2686 0.1419 -0.2341 0.0392 -0.1135 -0.0433 -0.0985 -598.9502 -631.2604 -107.2430 -0.9527 -0.0180 0.0046 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.92069999999995 AuxInfo=1/0/N:17,19,2,4,15,16,1,5,3,11,14,6/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,7.3,8.3,9.3/rA:26nC3C3C3C3C3NHHHHBHHNCCCHCHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s11;s11;s3;s14;s14;s15;s15;s16s17;s16;s17;s19;s16;s19;s17;s15;/rC:-1.0167,-.1399,.9257;.3482,-.1001,.9381;1.0811,.6778,-.0005;.2928,1.3997,-.9387;-1.0714,1.3396,-.9256;-1.7933,.5725,.0003;-1.5832,-.7335,1.6419;.8601,-.6898,1.6987;.7598,2.0252,-1.6997;-1.6801,1.89,-1.6416;-3.2149,.5206,.0008;-3.7618,-.1643,.8304;-3.8109,1.1624,-.8294;2.455,.7282,-.0007;3.2595,-.0041,.949;3.2034,1.5148,-.953;4.7192,.3281,.6006;3.0138,.2914,1.9866;4.6837,1.2905,-.605;2.9791,1.1997,-1.9897;5.2779,-.5868,.3604;5.2236,.8692,-1.464;2.9289,2.5845,-.8847;5.1738,2.244,-.365;5.2271,.788,1.4593;3.0636,-1.0909,.8785; 0.000000 1.365539 0.000000 2.434591 1.422364 0.000000 2.749758 2.403117 1.422366 0.000000 2.370429 2.749739 2.434581 1.365539 0.000000 1.402454 2.432665 2.876393 2.432688 1.402475 0.000000 1.089148 2.151007 3.433314 3.837905 3.339379 2.108187 0.000000 2.102986 1.090143 2.192321 3.412360 3.838758 3.393932 2.444389 0.000000 3.838778 3.412362 2.192327 1.090143 2.102994 3.393960 4.926084 4.350931 0.000000 3.339375 3.837884 3.433304 2.151002 1.089148 2.108205 4.203963 4.926063 2.444394 0.000000 2.474634 3.736258 4.298950 3.736261 2.474626 1.422557 2.632188 4.577572 4.577572 2.632166 0.000000 2.746853 4.111906 4.985325 4.692079 3.547323 2.259818 2.393484 4.732061 5.624971 3.829380 1.206801 0.000000 3.547338 4.692102 4.985383 4.111989 2.746936 2.259865 3.829373 5.624983 4.732158 2.393578 1.206760 2.125407 0.000000 3.696533 2.450702 1.374761 2.450703 3.696527 4.251154 4.597996 2.728064 2.728071 4.597992 5.673711 6.335268 6.335330 0.000000 4.278446 2.912927 2.472209 3.786293 4.906764 5.173370 4.946109 2.605618 4.169231 5.890615 6.564527 7.024148 7.383380 1.444160 0.000000 4.906762 3.786283 2.472197 2.912907 4.278427 5.173364 5.890612 4.169222 2.605602 4.946091 6.564510 7.383317 7.024210 1.444159 2.434709 0.000000 5.764172 4.404909 3.703927 4.807402 6.073145 6.544713 6.475496 4.139418 4.883453 6.958344 7.959121 8.498418 8.689284 2.376631 1.537069 2.473722 0.000000 4.190092 2.891078 2.798761 4.146105 5.125278 5.208946 4.722502 2.384160 4.655702 6.144334 6.541672 6.888662 7.434066 2.110105 1.106496 3.189627 2.197948 0.000000 6.073151 4.807405 3.703923 4.404894 5.764156 6.544710 6.958351 4.883458 4.139401 6.475480 7.959113 8.689221 8.498481 2.376631 2.473722 1.537069 1.542985 3.240855 0.000000 5.124465 4.145224 2.798503 2.891495 4.190229 5.208584 6.143285 4.654506 2.385527 4.722928 6.541333 7.433224 6.888505 2.110242 3.188095 1.106539 3.239919 4.078890 2.197991 0.000000 6.335729 4.987252 4.397970 5.521375 6.758552 7.174671 6.981300 4.617177 5.610689 7.652257 8.572281 9.061772 9.331754 3.135067 2.181718 3.231916 1.098599 2.922670 2.193052 3.741545 0.000000 6.757948 5.520763 4.397535 4.986995 6.335412 7.174194 7.651618 5.610059 4.617047 6.981038 8.571786 9.331089 9.061475 3.134695 3.231555 2.181558 2.193060 4.138087 1.098604 2.328802 2.334805 0.000000 5.125201 4.146049 2.798547 2.890643 4.189728 5.208744 6.144263 4.655659 2.383693 4.722146 6.541459 7.433917 6.888435 2.109944 3.189499 1.106475 3.240740 3.675594 2.198132 1.772353 4.138272 2.922922 0.000000 6.758029 5.520787 4.397246 4.986611 6.335172 7.174130 7.651794 5.610148 4.616552 6.980804 8.571738 9.331327 9.061474 3.134034 3.231877 2.181732 2.193007 3.742732 1.098599 2.923517 2.924083 1.760794 2.329293 0.000000 6.334891 4.986391 4.396822 5.520172 6.757415 7.173660 6.980581 4.616465 5.609508 7.651143 8.571266 9.061051 9.330786 3.133661 2.181570 3.231516 1.098604 2.328779 2.193016 4.137485 1.760793 2.924476 3.742116 2.334678 0.000000 4.189916 2.891114 2.798322 4.145201 5.124405 5.208402 4.722620 2.385108 4.654492 6.143231 6.541171 6.888157 7.433198 2.110083 1.106517 3.187966 2.198173 1.772354 3.239803 3.671542 2.329314 3.740927 4.078642 4.137669 2.923766 0.000000 C9H14BN2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.92069999999995 AuxInfo=1/0/N:17,19,2,4,15,16,1,5,3,11,14,6/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,7.3,8.3,9.3/rA:26nC3C3C3C3C3NHHHHBHHNCCCHCHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s11;s11;s3;s14;s14;s15;s15;s16s17;s16;s17;s19;s16;s19;s17;s15;/rC:2.2551,-1.1852,.0002;.8896,-1.2016,-.0001;.1284,0,-.0005;.8896,1.2016,-.0005;2.255,1.1852,-.0002;3.0048,0,0;2.8431,-2.102,.0004;.3998,-2.1755,-.0002;.3998,2.1755,-.0004;2.8431,2.102,0;4.4274,0,.0001;4.9992,-1.0627,.0013;4.9992,1.0627,.0007;-1.2463,0,-.001;-2.0233,-1.2174,.0003;-2.0233,1.2174,.0007;-3.4943,-.7715,-.0002;-1.7881,-1.8377,-.8852;-3.4942,.7715,.0003;-1.788,1.8357,.8877;-4.0193,-1.1677,.8797;-4.0188,1.1671,.8808;-1.7879,1.8378,-.8847;-4.0187,1.1676,-.88;-4.0182,-1.167,-.8811;-1.7879,-1.8358,.8872; 3.0755503 0.4826889 0.4215890 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 250 250 250 250 250 MxSgAt= 26 MxSgA2= 26. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 249 249 249 249 249 MxSgAt= 26 MxSgA2= 26. 1 0.7538 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 C C C C C N H H H H B H H N C C C H C H H H H H H H 13 13 13 13 13 14 1 1 1 1 11 1 1 14 13 13 13 1 13 1 1 1 1 1 1 1 0.07554 0.00968 0.00181 0.00968 0.07556 -0.05625 0.00003 0.00007 0.00007 0.00003 0.09970 -0.01200 -0.01200 -0.00038 0.00027 0.00027 -0.00001 0.00002 -0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 84.91892 10.88159 2.03337 10.87920 84.94328 -18.17571 0.13520 0.32194 0.32375 0.13203 143.01066 -53.63453 -53.63388 -0.12295 0.29988 0.29969 -0.01136 0.07230 -0.01134 0.07239 -0.00067 0.01155 -0.00961 -0.00066 0.01156 -0.00973 30.30118 3.88282 0.72556 3.88197 30.30988 -6.48555 0.04824 0.11488 0.11552 0.04711 51.02976 -19.13814 -19.13790 -0.04387 0.10700 0.10694 -0.00405 0.02580 -0.00405 0.02583 -0.00024 0.00412 -0.00343 -0.00024 0.00412 -0.00347 28.32590 3.62971 0.67826 3.62891 28.33403 -6.06277 0.04510 0.10739 0.10799 0.04404 47.70322 -17.89055 -17.89034 -0.04101 0.10003 0.09997 -0.00379 0.02412 -0.00378 0.02415 -0.00022 0.00385 -0.00321 -0.00022 0.00385 -0.00325 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 0.017424 0.014191 -0.001741 0.014190 0.017442 -0.010283 0.005976 0.002476 0.002474 0.005968 -0.240299 -0.024251 -0.024306 0.000661 0.001125 0.001125 0.000641 0.000836 0.000642 0.000836 0.000471 0.000469 0.000847 0.000471 0.000469 0.000847 -0.012357 -0.002172 -0.005620 -0.002176 -0.012355 0.017526 0.005307 -0.000514 -0.000512 0.005314 0.465468 0.009652 0.009652 0.000574 -0.000689 -0.000689 -0.000329 -0.000462 -0.000329 -0.000462 -0.000233 -0.000231 -0.000475 -0.000233 -0.000231 -0.000475 -0.005067 -0.012019 0.007361 -0.012014 -0.005087 -0.007243 -0.011283 -0.001962 -0.001963 -0.011282 -0.225169 0.014599 0.014654 -0.001235 -0.000436 -0.000436 -0.000313 -0.000374 -0.000313 -0.000374 -0.000238 -0.000238 -0.000372 -0.000238 -0.000238 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0.7926 0.7931 0.7928 0.7930 0.7930 open 1 1 1 -485.217217893999 -485.217255805468 -0.000037911468 -485.217258617239 -0.000002811771 -485.217258718097 -0.000000100858 -485.217258737082 -0.000000018985 -485.217258739385 -0.000000002302 -485.217258739996 -0.000000000611 -485.217258740217 -0.000000000221 -485.217258740302 -0.000000000086 -485.217258740355 -0.000000000053 -485.217258740359 -0.000000000005 -485.217258740 11 0.7930 4.796435774319e+02 -2.457456629279e+03 8.249240369336e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572732578 LenY= 1572669637 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7930 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 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 C C C C C N H H H H B H H N C C C H C H H H H H H H 13 13 13 13 13 14 1 1 1 1 11 1 1 14 13 13 13 1 13 1 1 1 1 1 1 1 0.06313 -0.04946 0.06616 -0.04946 0.06314 -0.04655 -0.00515 0.00207 0.00207 -0.00515 0.04001 -0.00431 -0.00431 0.03214 -0.00711 -0.00711 -0.00044 0.00309 -0.00044 0.00309 0.00000 0.00000 0.00309 0.00001 0.00000 0.00309 70.97497 -55.60338 74.38051 -55.60323 70.97747 -15.04078 -23.04033 9.25596 9.25589 -23.04062 57.38612 -19.24632 -19.24626 10.38488 -7.99699 -7.99683 -0.49644 13.79337 -0.49645 13.82487 0.02035 0.01992 13.79781 0.02259 0.02212 13.82972 25.32563 -19.84067 26.54082 -19.84062 25.32652 -5.36692 -8.22136 3.30276 3.30273 -8.22147 20.47679 -6.86757 -6.86754 3.70558 -2.85352 -2.85347 -0.17714 4.92182 -0.17715 4.93306 0.00726 0.00711 4.92340 0.00806 0.00789 4.93479 23.67470 -18.54729 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1.84583 1.84601 1.84631 1.86288 1.88374 1.88416 1.88478 1.91393 1.91657 1.92312 1.95041 1.96188 1.97073 1.97647 1.97938 2.00993 2.01578 2.04364 2.04510 2.04656 2.06583 2.06649 2.08370 2.09379 2.14338 2.17376 2.19383 2.21302 2.21593 2.22216 2.26432 2.27899 2.32520 2.32601 2.34277 2.37028 2.37819 2.40814 2.42694 2.42702 2.45159 2.46799 2.48734 2.50268 2.53696 2.55950 2.59543 2.64765 2.65602 2.68743 2.71402 2.73498 2.76765 2.77691 2.78819 2.81129 2.81218 2.82234 2.83646 2.86802 2.88247 2.90375 2.92594 2.95424 2.98645 2.98914 3.01820 3.03654 3.04642 3.06056 3.12428 3.16222 3.22968 3.28711 3.35600 3.51677 3.70438 -14.48288 -14.46009 -10.33734 -10.33728 -10.33063 -10.32504 -10.32503 -10.31020 -10.31018 -10.30350 -10.30349 -6.83298 -1.05525 -1.04005 -0.91349 -0.85815 -0.85571 -0.83729 -0.74575 -0.72534 -0.68332 -0.67218 -0.65144 -0.61777 -0.59347 -0.57643 -0.54703 -0.52091 -0.51679 -0.51422 -0.50903 -0.50748 -0.48560 -0.47619 -0.45380 -0.44492 -0.44255 -0.43252 -0.41175 -0.39493 -0.39303 -0.33956 -0.29209 0.02611 0.07142 0.10238 0.11833 0.14867 0.14933 0.15750 0.18185 0.18373 0.19236 0.20909 0.21274 0.22105 0.22413 0.22929 0.23161 0.24775 0.25772 0.27285 0.27746 0.28663 0.28976 0.31635 0.33362 0.35206 0.35841 0.37727 0.38940 0.40290 0.44099 0.45381 0.45819 0.46442 0.46508 0.49401 0.49640 0.52831 0.53664 0.55929 0.56449 0.56618 0.57215 0.57990 0.58467 0.62221 0.62509 0.64697 0.64812 0.68227 0.68363 0.69307 0.69844 0.71291 0.71352 0.71730 0.72866 0.73283 0.73905 0.74331 0.75182 0.75437 0.77363 0.77367 0.77713 0.77977 0.78386 0.80129 0.80323 0.81466 0.82782 0.83084 0.85723 0.87334 0.88698 0.90699 0.91212 0.97014 0.97738 1.00127 1.00136 1.01924 1.05705 1.09101 1.12812 1.13091 1.16701 1.17053 1.17759 1.28555 1.29573 1.32934 1.33025 1.34839 1.35956 1.37511 1.41655 1.43234 1.43274 1.43483 1.44199 1.45088 1.49007 1.49326 1.53008 1.53502 1.55291 1.59621 1.65494 1.66416 1.72499 1.75653 1.76366 1.76719 1.79731 1.80848 1.80959 1.81327 1.84493 1.84703 1.84772 1.85230 1.86827 1.88521 1.88527 1.88894 1.91691 1.91732 1.92491 1.95100 1.96436 1.97251 1.98258 1.98696 2.01677 2.01816 2.04633 2.04728 2.04910 2.06504 2.06932 2.08762 2.10268 2.15069 2.17527 2.19505 2.21500 2.21638 2.22407 2.26543 2.27927 2.32579 2.32735 2.35096 2.37032 2.38074 2.41247 2.42717 2.42905 2.45758 2.47352 2.48893 2.50405 2.53836 2.56130 2.59799 2.65112 2.65785 2.69474 2.71531 2.73615 2.77545 2.77821 2.78906 2.81522 2.81793 2.82325 2.83707 2.86835 2.88458 2.90805 2.92660 2.95488 2.98908 2.98938 3.02263 3.03668 3.04911 3.06182 3.12626 3.16230 3.23146 3.29040 3.35853 3.51931 3.70660 2-A. -1.85094056e+00 4.56654797e-05 2.56167906e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7046 0.0001 0.0007 4.7046 -82.4298 -67.6769 -75.6636 0.0006 -0.0048 0.0008 -7.1730 7.5799 -0.4068 0.0006 -0.0048 0.0008 -128.3769 0.0002 -0.0001 -7.5393 0.0029 -0.0147 -16.5330 0.0000 -0.0075 0.0002 -3561.0668 -526.1740 -107.6205 0.0167 -0.0921 0.0012 -0.0002 -0.0020 0.0075 -602.4376 -538.6338 -113.6078 0.0015 0.0165 0.0004 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2-A -485.2172587 0.793021 0. 0.751253 8.658E-9 3.007E-5 -5.3229176,2.0019205,3.3209971,-0.2716303,0.1069826,-2.893946 C01 [X(C9H14B1N2)] 1.8497177 0.0672662 -0.0009167 -0.000021311 0.000000155 0.000024008 0.000020969 0.000011045 0.000015278 0.000127337 0.000004608 -0.000000126 0.000019516 -0.000012301 -0.000011511 -0.000024844 -0.000002489 -0.000014585 -0.000039155 0.000027236 -0.000001240 -0.000004491 0.000000696 -0.000009524 -0.000001657 -0.000006260 -0.000008720 -0.000002794 0.000005373 0.000008214 -0.000005539 -0.000000642 0.000010192 0.000038952 -0.000089191 -0.000040725 0.000021098 0.000018070 0.000036199 0.000017607 0.000048585 -0.000006584 -0.000122941 0.000007693 0.000008899 -0.000053900 -0.000015836 0.000006501 -0.000053384 0.000007855 -0.000010161 0.000022475 -0.000033049 0.000048249 -0.000010492 -0.000011913 0.000002016 0.000020088 0.000030793 -0.000051375 -0.000009624 0.000004091 -0.000002078 0.000003147 -0.000006151 -0.000001231 0.000012505 -0.000004943 0.000003947 0.000016056 0.000021192 -0.000017411 0.000001303 0.000005677 0.000007166 0.000010487 0.000011491 -0.000005963 0.000018594 -0.000021784 0.000010566 146.92069999999995 AuxInfo=1/0/N:17,19,2,4,15,16,1,5,3,11,14,6/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,7.3,8.3,9.3/rA:26nC3C3C3C3C3NHHHHBHHNCCCHCHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s11;s11;s3;s14;s14;s15;s15;s16s17;s16;s17;s19;s16;s19;s17;s15;/rC:-1.0167,-.1399,.9257;.3482,-.1001,.9381;1.0811,.6778,-.0005;.2928,1.3997,-.9387;-1.0714,1.3396,-.9256;-1.7933,.5725,.0003;-1.5832,-.7335,1.6419;.8601,-.6898,1.6987;.7598,2.0252,-1.6997;-1.6801,1.89,-1.6416;-3.2149,.5206,.0008;-3.7618,-.1643,.8304;-3.8109,1.1624,-.8294;2.455,.7282,-.0007;3.2595,-.0041,.949;3.2034,1.5148,-.953;4.7192,.3281,.6006;3.0138,.2914,1.9866;4.6837,1.2905,-.605;2.9791,1.1997,-1.9897;5.2779,-.5868,.3604;5.2236,.8692,-1.464;2.9289,2.5845,-.8847;5.1738,2.244,-.365;5.2271,.788,1.4593;3.0636,-1.0909,.8785; Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 72 C1[X(C9H14BN2)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.92069999999995 AuxInfo=1/0/N:17,19,2,4,15,16,1,5,3,11,14,6/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,7.3,8.3,9.3/rA:26nC3C3C3C3C3NHHHHBHHNCCCHCHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s11;s11;s3;s14;s14;s15;s15;s16s17;s16;s17;s19;s16;s19;s17;s15;/rC:-1.0167,-.1399,.9257;.3482,-.1001,.9381;1.0811,.6778,-.0005;.2928,1.3997,-.9387;-1.0714,1.3396,-.9256;-1.7933,.5725,.0003;-1.5832,-.7335,1.6419;.8601,-.6898,1.6987;.7598,2.0252,-1.6997;-1.6801,1.89,-1.6416;-3.2149,.5206,.0008;-3.7618,-.1643,.8304;-3.8109,1.1624,-.8294;2.455,.7282,-.0007;3.2595,-.0041,.949;3.2034,1.5148,-.953;4.7192,.3281,.6006;3.0138,.2914,1.9866;4.6837,1.2905,-.605;2.9791,1.1997,-1.9897;5.2779,-.5868,.3604;5.2236,.8692,-1.464;2.9289,2.5845,-.8847;5.1738,2.244,-.365;5.2271,.788,1.4593;3.0636,-1.0909,.8785; coments Redundant internal coordinates found in file. (old form). 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 12 12 12 12 12 14 1 1 1 1 11 1 1 14 12 12 12 1 12 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 3 1 1 2 0 0 0 1 0 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "70.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 4 4 5 5 6 11 11 14 14 15 15 15 16 16 16 17 17 17 19 19 2 6 7 3 8 4 14 5 9 6 10 11 12 13 15 16 17 18 26 19 20 23 19 21 25 22 24 1.3655 1.4025 1.0891 1.4224 1.0901 1.4224 1.3748 1.3655 1.0901 1.4025 1.0891 1.4226 1.2068 1.2068 1.4442 1.4442 1.5371 1.1065 1.1065 1.5371 1.1065 1.1065 1.543 1.0986 1.0986 1.0986 1.0986 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 12 3 3 15 14 14 14 17 17 18 14 14 14 19 19 20 15 15 15 19 19 21 16 16 16 17 17 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 6 7 7 3 8 8 4 14 14 5 9 9 6 10 10 5 11 11 12 13 13 15 16 16 17 18 26 18 26 26 19 20 23 20 23 23 19 21 25 21 25 25 17 22 24 22 24 24 123.0036 121.9913 115.0051 121.6684 117.3849 120.9467 115.2927 122.3537 122.3536 121.6674 120.947 117.3856 123.004 121.9909 115.0051 115.364 122.3191 122.3169 118.2804 118.2873 123.4322 122.5474 122.5465 114.9059 105.6846 110.9481 110.945 111.4529 111.4696 106.4281 105.6847 110.9566 110.9365 111.4537 111.4688 106.428 106.8623 110.6388 110.6267 111.1231 111.1199 106.5241 106.8623 110.6258 110.6398 111.1235 111.1195 106.5241 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 6 6 7 7 2 2 7 7 1 1 8 8 2 2 14 14 2 2 4 4 3 3 9 9 4 4 10 10 1 1 5 5 3 3 3 16 16 16 3 3 3 15 15 15 14 14 14 18 18 18 26 26 26 14 14 14 20 20 20 23 23 23 15 15 15 21 21 21 25 25 25 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 14 14 14 14 5 5 5 5 6 6 6 6 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 3 8 3 8 5 11 5 11 4 14 4 14 5 9 5 9 15 16 15 16 6 10 6 10 1 11 1 11 12 13 12 13 17 18 26 17 18 26 19 20 23 19 20 23 19 21 25 19 21 25 19 21 25 17 22 24 17 22 24 17 22 24 16 22 24 16 22 24 16 22 24 -0.0031 179.9831 -179.99 -0.0039 0.0111 -179.9889 179.9989 -0.0011 -0.007 179.99 -179.9926 0.0044 0.0088 -179.9757 -179.9882 0.0273 0.0693 179.8964 -179.934 -0.1069 -0.0007 -179.9868 179.9843 -0.0018 -0.0092 179.9907 179.9778 -0.0223 -0.0517 -179.9597 179.9484 0.0403 179.978 -59.0738 59.0113 0.1386 121.0869 -120.828 -179.9663 -59.0123 59.0727 -0.127 120.827 -121.0879 -0.0896 -121.1909 121.0008 -120.7092 118.1895 0.3812 120.5355 -0.5658 -118.3741 0.0597 121.1538 -121.0378 -120.5706 0.5235 118.3318 120.6741 -118.2318 -0.4234 0.0185 -120.7589 120.8108 120.8116 0.0342 -118.3961 -120.7581 118.4645 0.0342 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00208 -0.00120 0.00323 0.00663 0.01046 0.01384 0.01648 0.01702 0.01814 0.01907 0.02022 0.02249 0.02355 0.02447 0.02541 0.02623 0.03901 0.04238 0.04409 0.04642 0.04829 0.04928 0.05012 0.06497 0.06610 0.07123 0.07730 0.08061 0.08642 0.09669 0.10559 0.10711 0.11321 0.11767 0.12091 0.12647 0.12665 0.16691 0.18317 0.19043 0.19826 0.21184 0.22882 0.23917 0.24198 0.24224 0.26944 0.26997 0.28416 0.31388 0.31755 0.31784 0.31907 0.32088 0.32267 0.34150 0.34443 0.34594 0.34770 0.35556 0.36638 0.36787 0.37045 0.37204 0.37445 0.38080 0.38212 0.38955 0.44201 0.46587 0.51042 0.56015 Angle between quadratic step and forces= 78.78 degrees. 1 2 0.00070955 0.00000053 0.00000040 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.58049 2.65025 2.05819 2.68788 2.06007 2.68788 2.59792 2.58050 2.06007 2.65029 2.05819 2.68824 2.28052 2.28045 2.72907 2.72906 2.90464 2.09097 2.09101 2.90464 2.09106 2.09093 2.91582 2.07605 2.07606 2.07606 2.07605 2.14682 2.12915 2.00722 2.12351 2.04875 2.11092 2.01224 2.13547 2.13547 2.12350 2.11092 2.04876 2.14682 2.12914 2.00722 2.01348 2.13487 2.13483 2.06438 2.06450 2.15430 2.13886 2.13884 2.00549 1.84454 1.93641 1.93636 1.94522 1.94551 1.85752 1.84455 1.93656 1.93621 1.94523 1.94550 1.85752 1.86510 1.93101 1.93080 1.93946 1.93941 1.85920 1.86510 1.93078 1.93103 1.93947 1.93940 1.85920 -0.00005 3.14130 -3.14142 -0.00007 0.00019 -3.14140 3.14157 -0.00002 -0.00012 3.14142 -3.14146 0.00008 0.00015 -3.14117 -3.14139 0.00048 0.00121 3.13978 -3.14044 -0.00186 -0.00001 -3.14136 3.14132 -0.00003 -0.00016 3.14143 3.14120 -0.00039 -0.00090 -3.14089 3.14069 0.00070 3.14121 -1.03103 1.02994 0.00242 2.11336 -2.10885 -3.14100 -1.02996 1.03101 -0.00222 2.10883 -2.11338 -0.00156 -2.11518 2.11186 -2.10677 2.06280 0.00665 2.10374 -0.00988 -2.06602 0.00104 2.11453 -2.11251 -2.10435 0.00914 2.06528 2.10616 -2.06353 -0.00739 0.00032 -2.10764 2.10855 2.10856 0.00060 -2.06640 -2.10763 2.06760 0.00060 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00015 0.00001 -0.00000 -0.00002 -0.00000 -0.00008 0.00001 0.00002 0.00002 0.00002 0.00004 0.00000 0.00002 0.00004 0.00000 0.00002 0.00006 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00003 0.00005 -0.00002 -0.00001 0.00003 -0.00002 -0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00004 -0.00003 0.00004 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00002 0.00002 -0.00001 0.00002 -0.00028 0.00002 -0.00001 -0.00004 -0.00001 -0.00015 0.00001 0.00009 0.00004 0.00004 0.00012 -0.00005 0.00010 0.00012 0.00004 0.00000 0.00024 0.00002 0.00001 0.00001 0.00002 -0.00004 0.00009 -0.00005 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00005 0.00010 -0.00005 0.00008 -0.00006 -0.00002 -0.00017 -0.00029 0.00047 -0.00005 -0.00004 0.00009 -0.00002 -0.00011 0.00028 0.00008 -0.00014 -0.00007 -0.00003 0.00004 0.00012 0.00010 -0.00016 -0.00007 -0.00002 -0.00004 0.00017 -0.00002 -0.00014 0.00005 -0.00002 0.00018 -0.00005 -0.00003 -0.00013 0.00005 0.00009 0.00034 -0.00018 0.00007 -0.00006 -0.00013 0.00019 0.00013 -0.00008 -0.00014 -0.00034 -0.00039 0.00005 -0.00024 0.00010 -0.00019 0.00147 -0.00101 0.00141 -0.00107 -0.00003 -0.00023 0.00026 0.00005 0.00003 0.00009 0.00022 0.00029 0.00093 -0.00066 0.00086 -0.00073 0.00022 0.00023 0.00025 0.00252 0.00254 0.00255 0.00014 0.00027 0.00029 -0.00216 -0.00204 -0.00202 -0.00178 -0.00172 -0.00186 -0.00167 -0.00161 -0.00175 -0.00154 -0.00148 -0.00162 0.00085 0.00091 0.00105 0.00076 0.00082 0.00096 0.00090 0.00096 0.00110 0.00057 0.00038 0.00043 0.00050 0.00031 0.00035 0.00046 0.00027 0.00031 0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00028 0.00002 -0.00001 -0.00004 -0.00001 -0.00015 0.00001 0.00009 0.00004 0.00004 0.00012 -0.00005 0.00010 0.00012 0.00004 0.00000 0.00024 0.00002 0.00001 0.00001 0.00002 -0.00004 0.00009 -0.00005 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00005 0.00010 -0.00005 0.00008 -0.00006 -0.00002 -0.00017 -0.00029 0.00047 -0.00005 -0.00004 0.00009 -0.00003 -0.00011 0.00028 0.00008 -0.00014 -0.00007 -0.00003 0.00004 0.00012 0.00010 -0.00016 -0.00007 -0.00002 -0.00004 0.00017 -0.00002 -0.00014 0.00005 -0.00002 0.00018 -0.00005 -0.00003 -0.00013 0.00005 0.00009 0.00034 -0.00018 0.00007 -0.00006 -0.00013 0.00019 0.00013 -0.00008 -0.00014 -0.00034 -0.00039 0.00005 -0.00024 0.00010 -0.00019 0.00147 -0.00101 0.00141 -0.00107 -0.00003 -0.00023 0.00026 0.00005 0.00003 0.00009 0.00022 0.00029 0.00093 -0.00066 0.00086 -0.00073 0.00022 0.00023 0.00025 0.00252 0.00254 0.00255 0.00014 0.00027 0.00029 -0.00216 -0.00204 -0.00202 -0.00178 -0.00172 -0.00186 -0.00167 -0.00161 -0.00175 -0.00154 -0.00148 -0.00162 0.00085 0.00091 0.00105 0.00076 0.00082 0.00096 0.00090 0.00096 0.00110 0.00057 0.00038 0.00043 0.00050 0.00031 0.00035 0.00046 0.00027 0.00031 2.58051 2.65026 2.05818 2.68790 2.06006 2.68790 2.59764 2.58051 2.06006 2.65026 2.05818 2.68809 2.28054 2.28054 2.72910 2.72910 2.90476 2.09093 2.09111 2.90476 2.09110 2.09094 2.91606 2.07607 2.07607 2.07607 2.07607 2.14678 2.12924 2.00717 2.12350 2.04876 2.11093 2.01226 2.13546 2.13546 2.12350 2.11093 2.04876 2.14678 2.12924 2.00717 2.01356 2.13481 2.13481 2.06421 2.06421 2.15477 2.13880 2.13880 2.00557 1.84452 1.93630 1.93663 1.94530 1.94537 1.85745 1.84452 1.93660 1.93633 1.94533 1.94534 1.85745 1.86508 1.93097 1.93098 1.93945 1.93927 1.85924 1.86508 1.93096 1.93098 1.93944 1.93927 1.85924 0.00004 -3.14155 3.14159 0.00000 0.00013 -3.14153 -3.14142 0.00011 -0.00021 3.14128 3.14138 -0.00031 0.00020 -3.14141 -3.14128 0.00029 0.00268 3.13877 -3.13903 -0.00293 -0.00004 3.14159 3.14157 0.00002 -0.00013 3.14152 3.14143 -0.00010 0.00003 -3.14155 3.14155 -0.00003 3.14142 -1.03080 1.03019 0.00494 2.11590 -2.10629 -3.14086 -1.02969 1.03130 -0.00438 2.10679 -2.11541 -0.00335 -2.11690 2.11000 -2.10845 2.06118 0.00490 2.10220 -0.01135 -2.06764 0.00190 2.11544 -2.11146 -2.10359 0.00996 2.06624 2.10706 -2.06258 -0.00629 0.00090 -2.10726 2.10897 2.10906 0.00091 -2.06605 -2.10717 2.06786 0.00091 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000019 0.004096 0.000710 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.865160e-07 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 250 A 238 A 238 398 250 44 43 667.6888030476 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0170468748 0.000000 1.365539 0.000000 2.434591 1.422364 0.000000 2.749758 2.403117 1.422366 0.000000 2.370429 2.749739 2.434581 1.365539 0.000000 1.402454 2.432665 2.876393 2.432688 1.402475 0.000000 1.089148 2.151007 3.433314 3.837905 3.339379 2.108187 0.000000 2.102986 1.090143 2.192321 3.412360 3.838758 3.393932 2.444389 0.000000 3.838778 3.412362 2.192327 1.090143 2.102994 3.393960 4.926084 4.350931 0.000000 3.339375 3.837884 3.433304 2.151002 1.089148 2.108205 4.203963 4.926063 2.444394 0.000000 2.474634 3.736258 4.298950 3.736261 2.474626 1.422557 2.632188 4.577572 4.577572 2.632166 0.000000 2.746853 4.111906 4.985325 4.692079 3.547323 2.259818 2.393484 4.732061 5.624971 3.829380 1.206801 0.000000 3.547338 4.692102 4.985383 4.111989 2.746936 2.259865 3.829373 5.624983 4.732158 2.393578 1.206760 2.125407 0.000000 3.696533 2.450702 1.374761 2.450703 3.696527 4.251154 4.597996 2.728064 2.728071 4.597992 5.673711 6.335268 6.335330 0.000000 4.278446 2.912927 2.472209 3.786293 4.906764 5.173370 4.946109 2.605618 4.169231 5.890615 6.564527 7.024148 7.383380 1.444160 0.000000 4.906762 3.786283 2.472197 2.912907 4.278427 5.173364 5.890612 4.169222 2.605602 4.946091 6.564510 7.383317 7.024210 1.444159 2.434709 0.000000 5.764172 4.404909 3.703927 4.807402 6.073145 6.544713 6.475496 4.139418 4.883453 6.958344 7.959121 8.498418 8.689284 2.376631 1.537069 2.473722 0.000000 4.190092 2.891078 2.798761 4.146105 5.125278 5.208946 4.722502 2.384160 4.655702 6.144334 6.541672 6.888662 7.434066 2.110105 1.106496 3.189627 2.197948 0.000000 6.073151 4.807405 3.703923 4.404894 5.764156 6.544710 6.958351 4.883458 4.139401 6.475480 7.959113 8.689221 8.498481 2.376631 2.473722 1.537069 1.542985 3.240855 0.000000 5.124465 4.145224 2.798503 2.891495 4.190229 5.208584 6.143285 4.654506 2.385527 4.722928 6.541333 7.433224 6.888505 2.110242 3.188095 1.106539 3.239919 4.078890 2.197991 0.000000 6.335729 4.987252 4.397970 5.521375 6.758552 7.174671 6.981300 4.617177 5.610689 7.652257 8.572281 9.061772 9.331754 3.135067 2.181718 3.231916 1.098599 2.922670 2.193052 3.741545 0.000000 6.757948 5.520763 4.397535 4.986995 6.335412 7.174194 7.651618 5.610059 4.617047 6.981038 8.571786 9.331089 9.061475 3.134695 3.231555 2.181558 2.193060 4.138087 1.098604 2.328802 2.334805 0.000000 5.125201 4.146049 2.798547 2.890643 4.189728 5.208744 6.144263 4.655659 2.383693 4.722146 6.541459 7.433917 6.888435 2.109944 3.189499 1.106475 3.240740 3.675594 2.198132 1.772353 4.138272 2.922922 0.000000 6.758029 5.520787 4.397246 4.986611 6.335172 7.174130 7.651794 5.610148 4.616552 6.980804 8.571738 9.331327 9.061474 3.134034 3.231877 2.181732 2.193007 3.742732 1.098599 2.923517 2.924083 1.760794 2.329293 0.000000 6.334891 4.986391 4.396822 5.520172 6.757415 7.173660 6.980581 4.616465 5.609508 7.651143 8.571266 9.061051 9.330786 3.133661 2.181570 3.231516 1.098604 2.328779 2.193016 4.137485 1.760793 2.924476 3.742116 2.334678 0.000000 4.189916 2.891114 2.798322 4.145201 5.124405 5.208402 4.722620 2.385108 4.654492 6.143231 6.541171 6.888157 7.433198 2.110083 1.106517 3.187966 2.198173 1.772354 3.239803 3.671542 2.329314 3.740927 4.078642 4.137669 2.923766 0.000000 C9H14BN2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.92069999999995 AuxInfo=1/0/N:17,19,2,4,15,16,1,5,3,11,14,6/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,7.3,8.3,9.3/rA:26nC3C3C3C3C3NHHHHBHHNCCCHCHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s11;s11;s3;s14;s14;s15;s15;s16s17;s16;s17;s19;s16;s19;s17;s15;/rC:2.2551,-1.1852,.0002;.8896,-1.2016,-.0001;.1284,0,-.0005;.8896,1.2016,-.0005;2.255,1.1852,-.0002;3.0048,0,0;2.8431,-2.102,.0004;.3998,-2.1755,-.0002;.3998,2.1755,-.0004;2.8431,2.102,0;4.4274,0,.0001;4.9992,-1.0627,.0013;4.9992,1.0627,.0007;-1.2463,0,-.001;-2.0233,-1.2174,.0003;-2.0233,1.2174,.0007;-3.4943,-.7715,-.0002;-1.7881,-1.8377,-.8852;-3.4942,.7715,.0003;-1.788,1.8357,.8877;-4.0193,-1.1677,.8797;-4.0188,1.1671,.8808;-1.7879,1.8378,-.8847;-4.0187,1.1676,-.88;-4.0182,-1.167,-.8811;-1.7879,-1.8358,.8872; 3.0755503 0.4826889 0.4215890 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 249 249 249 249 249 MxSgAt= 26 MxSgA2= 26. 1 open 1 1 1 -485.217258740368 -485.217258740 1 0.7930 4.796435769325e+02 -2.457456629573e+03 8.249240377278e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572732578 LenY= 1572669637 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7930 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7854 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 78 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 78 NMatS0= 78 NMatT0= 0 NMatD0= 78 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 2.09D-14 1.23D-09 XBig12= 2.28D+02 9.46D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 2.09D-14 1.23D-09 XBig12= 2.14D+01 1.27D+00. 78 vectors produced by pass 2 Test12= 2.09D-14 1.23D-09 XBig12= 9.48D-01 1.96D-01. 78 vectors produced by pass 3 Test12= 2.09D-14 1.23D-09 XBig12= 1.54D-02 2.20D-02. 78 vectors produced by pass 4 Test12= 2.09D-14 1.23D-09 XBig12= 2.08D-04 2.14D-03. 78 vectors produced by pass 5 Test12= 2.09D-14 1.23D-09 XBig12= 2.26D-06 1.49D-04. 78 vectors produced by pass 6 Test12= 2.09D-14 1.23D-09 XBig12= 2.32D-08 1.70D-05. 45 vectors produced by pass 7 Test12= 2.09D-14 1.23D-09 XBig12= 1.67D-10 1.38D-06. 9 vectors produced by pass 8 Test12= 2.09D-14 1.23D-09 XBig12= 1.23D-12 1.43D-07. 3 vectors produced by pass 9 Test12= 2.09D-14 1.23D-09 XBig12= 9.80D-15 8.69D-09. InvSVY: IOpt=1 It= 1 EMax= 9.04D-15 Solved reduced A of dimension 603 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.34 Bohr**3. 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2-A -485.2172587 0.793021 0. 0.751253 1.725E-9 3.007E-5 0.2217422 0.2313261 -484.9859327 -484.9849885 -485.0317225 -5.3229105,2.001917,3.3209935,-0.27163,0.1069826,-2.8939455 C01 [X(C9H14B1N2)] 1.8497165 0.0672662 -0.0009166 -0.2032876 -0.2595298 0.3191773 0.2889122 -0.0099763 -0.0795908 -0.366461 -0.1044196 0.0301723 0.0977453 0.3529909 -0.4304545 -0.01032 0.0589455 -0.2460996 0.0239555 -0.2296361 0.150543 1.737588 0.0745311 -0.0156356 0.075571 -0.2939931 0.409709 -0.0147162 0.4098099 -0.4817407 0.1226788 -0.3486425 0.4471849 0.0148633 0.0342502 -0.2139944 -0.0071588 -0.230607 0.1502166 -0.2000378 0.2459021 -0.312113 -0.3029361 -0.0129109 -0.1023733 0.373245 -0.0777532 0.0299097 0.0497615 0.0105204 -0.0060679 0.0102912 -0.2468068 0.154479 -0.0062272 0.1545017 -0.3169461 0.0067041 -0.0350651 0.0381091 0.0013923 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0.0684151 0.062703 -0.0043966 -0.0467769 -0.1224691 -0.0046686 -0.1928739 0.0773419 0.0171776 -0.0232898 0.0416212 0.0936557 0.0310795 -0.0541045 0.0300168 0.076981 -0.0218242 0.0079943 -0.0649676 -0.063769 -0.008644 -0.052204 0.123313 0.0039865 -0.1931894 -0.0378918 0.0498937 0.0089528 0.1106495 -0.0740653 0.0097568 0.0385104 -0.0208294 0.0393486 -0.0348039 0.0173421 0.0467304 0.0584848 0.0335923 -0.0456548 0.0985548 -0.0120777 -0.0714415 -0.0220373 0.0695166 -0.0248103 -0.0991552 -0.1957466 0.0414655 0.0890788 -0.0035004 -0.0048243 -0.0263775 -0.0463842 -0.0096872 -0.107094 -0.0855713 0.0091098 -0.0368475 -0.0235621 0.0393233 -0.0289541 -0.0220077 -0.0432473 -0.0630815 0.0276398 -0.0489023 -0.0973761 -0.0192506 -0.0713551 -0.0256477 -0.057142 0.0215195 0.1126231 -0.1931051 0.0428191 -0.0885482 -0.0104957 -0.0048445 244.2629785|5.5277611|92.327996|0.7685|-22.8282984|102.4371147 -0.000021345 0.000000142 0.000024023 0.000020926 0.000011034 0.000015286 0.000127418 0.000004604 -0.000000118 0.000019461 -0.000012290 -0.000011524 -0.000024875 -0.000002479 -0.000014596 -0.000039159 0.000027236 -0.000001242 -0.000004476 0.000000710 -0.000009539 -0.000001644 -0.000006273 -0.000008707 -0.000002782 0.000005389 0.000008199 -0.000005523 -0.000000653 0.000010206 0.000038960 -0.000089198 -0.000040732 0.000021105 0.000018083 0.000036192 0.000017614 0.000048579 -0.000006573 -0.000122896 0.000007694 0.000008899 -0.000053905 -0.000015824 0.000006486 -0.000053388 0.000007845 -0.000010145 0.000022464 -0.000033046 0.000048240 -0.000010492 -0.000011915 0.000002017 0.000020079 0.000030789 -0.000051365 -0.000009624 0.000004092 -0.000002081 0.000003144 -0.000006146 -0.000001230 0.000012504 -0.000004940 0.000003949 0.000016056 0.000021195 -0.000017412 0.000001300 0.000005671 0.000007164 0.000010485 0.000011488 -0.000005965 0.000018593 -0.000021786 0.000010566 146.92069999999995 AuxInfo=1/0/N:17,19,2,4,15,16,1,5,3,11,14,6/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,7.3,8.3,9.3/rA:26nC3C3C3C3C3NHHHHBHHNCCCHCHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s11;s11;s3;s14;s14;s15;s15;s16s17;s16;s17;s19;s16;s19;s17;s15;/rC:-1.0167,-.1399,.9257;.3482,-.1001,.9381;1.0811,.6778,-.0005;.2928,1.3997,-.9387;-1.0714,1.3396,-.9256;-1.7933,.5725,.0003;-1.5832,-.7335,1.6419;.8601,-.6898,1.6987;.7598,2.0252,-1.6997;-1.6801,1.89,-1.6416;-3.2149,.5206,.0008;-3.7618,-.1643,.8304;-3.8109,1.1624,-.8294;2.455,.7282,-.0007;3.2595,-.0041,.949;3.2034,1.5148,-.953;4.7192,.3281,.6006;3.0138,.2914,1.9866;4.6837,1.2905,-.605;2.9791,1.1997,-1.9897;5.2779,-.5868,.3604;5.2236,.8692,-1.464;2.9289,2.5845,-.8847;5.1738,2.244,-.365;5.2271,.788,1.4593;3.0636,-1.0909,.8785; Gaussian 16 24-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 72 C1[X(C9H14BN2)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.92069999999995 AuxInfo=1/0/N:17,19,2,4,15,16,1,5,3,11,14,6/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,7.3,8.3,9.3/rA:26nC3C3C3C3C3NHHHHBHHNCCCHCHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s11;s11;s3;s14;s14;s15;s15;s16s17;s16;s17;s19;s16;s19;s17;s15;/rC:-1.0167,-.1399,.9257;.3482,-.1001,.9381;1.0811,.6778,-.0005;.2928,1.3997,-.9387;-1.0714,1.3396,-.9256;-1.7933,.5725,.0003;-1.5832,-.7335,1.6419;.8601,-.6898,1.6987;.7598,2.0252,-1.6997;-1.6801,1.89,-1.6416;-3.2149,.5206,.0008;-3.7618,-.1643,.8304;-3.8109,1.1624,-.8294;2.455,.7282,-.0007;3.2595,-.0041,.949;3.2034,1.5148,-.953;4.7192,.3281,.6006;3.0138,.2914,1.9866;4.6837,1.2905,-.605;2.9791,1.1997,-1.9897;5.2779,-.5868,.3604;5.2236,.8692,-1.464;2.9289,2.5845,-.8847;5.1738,2.244,-.365;5.2271,.788,1.4593;3.0636,-1.0909,.8785; chk=70.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 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 12 12 12 12 12 14 1 1 1 1 11 1 1 14 12 12 12 1 12 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 3 1 1 2 0 0 0 1 0 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "70.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 642 A 568 A 568 850 642 44 43 667.6888030476 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0170468748 0.000000 1.365539 0.000000 2.434591 1.422364 0.000000 2.749758 2.403117 1.422366 0.000000 2.370429 2.749739 2.434581 1.365539 0.000000 1.402454 2.432665 2.876393 2.432688 1.402475 0.000000 1.089148 2.151007 3.433314 3.837905 3.339379 2.108187 0.000000 2.102986 1.090143 2.192321 3.412360 3.838758 3.393932 2.444389 0.000000 3.838778 3.412362 2.192327 1.090143 2.102994 3.393960 4.926084 4.350931 0.000000 3.339375 3.837884 3.433304 2.151002 1.089148 2.108205 4.203963 4.926063 2.444394 0.000000 2.474634 3.736258 4.298950 3.736261 2.474626 1.422557 2.632188 4.577572 4.577572 2.632166 0.000000 2.746853 4.111906 4.985325 4.692079 3.547323 2.259818 2.393484 4.732061 5.624971 3.829380 1.206801 0.000000 3.547338 4.692102 4.985383 4.111989 2.746936 2.259865 3.829373 5.624983 4.732158 2.393578 1.206760 2.125407 0.000000 3.696533 2.450702 1.374761 2.450703 3.696527 4.251154 4.597996 2.728064 2.728071 4.597992 5.673711 6.335268 6.335330 0.000000 4.278446 2.912927 2.472209 3.786293 4.906764 5.173370 4.946109 2.605618 4.169231 5.890615 6.564527 7.024148 7.383380 1.444160 0.000000 4.906762 3.786283 2.472197 2.912907 4.278427 5.173364 5.890612 4.169222 2.605602 4.946091 6.564510 7.383317 7.024210 1.444159 2.434709 0.000000 5.764172 4.404909 3.703927 4.807402 6.073145 6.544713 6.475496 4.139418 4.883453 6.958344 7.959121 8.498418 8.689284 2.376631 1.537069 2.473722 0.000000 4.190092 2.891078 2.798761 4.146105 5.125278 5.208946 4.722502 2.384160 4.655702 6.144334 6.541672 6.888662 7.434066 2.110105 1.106496 3.189627 2.197948 0.000000 6.073151 4.807405 3.703923 4.404894 5.764156 6.544710 6.958351 4.883458 4.139401 6.475480 7.959113 8.689221 8.498481 2.376631 2.473722 1.537069 1.542985 3.240855 0.000000 5.124465 4.145224 2.798503 2.891495 4.190229 5.208584 6.143285 4.654506 2.385527 4.722928 6.541333 7.433224 6.888505 2.110242 3.188095 1.106539 3.239919 4.078890 2.197991 0.000000 6.335729 4.987252 4.397970 5.521375 6.758552 7.174671 6.981300 4.617177 5.610689 7.652257 8.572281 9.061772 9.331754 3.135067 2.181718 3.231916 1.098599 2.922670 2.193052 3.741545 0.000000 6.757948 5.520763 4.397535 4.986995 6.335412 7.174194 7.651618 5.610059 4.617047 6.981038 8.571786 9.331089 9.061475 3.134695 3.231555 2.181558 2.193060 4.138087 1.098604 2.328802 2.334805 0.000000 5.125201 4.146049 2.798547 2.890643 4.189728 5.208744 6.144263 4.655659 2.383693 4.722146 6.541459 7.433917 6.888435 2.109944 3.189499 1.106475 3.240740 3.675594 2.198132 1.772353 4.138272 2.922922 0.000000 6.758029 5.520787 4.397246 4.986611 6.335172 7.174130 7.651794 5.610148 4.616552 6.980804 8.571738 9.331327 9.061474 3.134034 3.231877 2.181732 2.193007 3.742732 1.098599 2.923517 2.924083 1.760794 2.329293 0.000000 6.334891 4.986391 4.396822 5.520172 6.757415 7.173660 6.980581 4.616465 5.609508 7.651143 8.571266 9.061051 9.330786 3.133661 2.181570 3.231516 1.098604 2.328779 2.193016 4.137485 1.760793 2.924476 3.742116 2.334678 0.000000 4.189916 2.891114 2.798322 4.145201 5.124405 5.208402 4.722620 2.385108 4.654492 6.143231 6.541171 6.888157 7.433198 2.110083 1.106517 3.187966 2.198173 1.772354 3.239803 3.671542 2.329314 3.740927 4.078642 4.137669 2.923766 0.000000 C9H14BN2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.92069999999995 AuxInfo=1/0/N:17,19,2,4,15,16,1,5,3,11,14,6/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,7.3,8.3,9.3/rA:26nC3C3C3C3C3NHHHHBHHNCCCHCHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s11;s11;s3;s14;s14;s15;s15;s16s17;s16;s17;s19;s16;s19;s17;s15;/rC:2.2551,-1.1852,.0002;.8896,-1.2016,-.0001;.1284,0,-.0005;.8896,1.2016,-.0005;2.255,1.1852,-.0002;3.0048,0,0;2.8431,-2.102,.0004;.3998,-2.1755,-.0002;.3998,2.1755,-.0004;2.8431,2.102,0;4.4274,0,.0001;4.9992,-1.0627,.0013;4.9992,1.0627,.0007;-1.2463,0,-.001;-2.0233,-1.2174,.0003;-2.0233,1.2174,.0007;-3.4943,-.7715,-.0002;-1.7881,-1.8377,-.8852;-3.4942,.7715,.0003;-1.788,1.8357,.8877;-4.0193,-1.1677,.8797;-4.0188,1.1671,.8808;-1.7879,1.8378,-.8847;-4.0187,1.1676,-.88;-4.0182,-1.167,-.8811;-1.7879,-1.8358,.8872; 3.0755503 0.4826889 0.4215890 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 637 637 637 637 637 MxSgAt= 26 MxSgA2= 26. 1 open 1 1 1 -485.487587225665 -485.547296259416 -0.059709033750 -485.731935499678 -0.184639240262 -485.732325244264 -0.000389744586 -485.732364461173 -0.000039216909 -485.732369457307 -0.000004996134 -485.732369858482 -0.000000401175 -485.732369946629 -0.000000088147 -485.732369979789 -0.000000033159 -485.732370004730 -0.000000024941 -485.732370011303 -0.000000006573 -485.732370012185 -0.000000000882 -485.732370012415 -0.000000000230 -485.732370012449 -0.000000000034 -485.732370012 14 0.7921 4.828949298825e+02 -2.461802452877e+03 8.255033968096e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572025762 LenY= 1571612956 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7921 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 C C C C C N H H H H B H H N C C C H C H H H H H H H 13 13 13 13 13 14 1 1 1 1 11 1 1 14 13 13 13 1 13 1 1 1 1 1 1 1 0.02236 -0.02665 0.02277 -0.02665 0.02236 -0.03144 -0.00510 0.00200 0.00200 -0.00510 0.01356 -0.00465 -0.00465 0.01207 -0.00505 -0.00505 -0.00047 0.00313 -0.00047 0.00313 0.00000 0.00000 0.00313 0.00000 0.00000 0.00314 25.13619 -29.95796 25.60321 -29.95784 25.13737 -10.15923 -22.78473 8.91776 8.91768 -22.78495 19.44587 -20.78938 -20.78945 3.89921 -5.67625 -5.67612 -0.52618 13.97256 -0.52618 14.00990 0.00511 0.00453 13.97653 0.00779 0.00715 14.01432 8.96922 -10.68975 9.13586 -10.68970 8.96964 -3.62507 -8.13016 3.18208 3.18205 -8.13024 6.93877 -7.41817 -7.41819 1.39133 -2.02543 -2.02538 -0.18775 4.98576 -0.18776 4.99908 0.00182 0.00162 4.98717 0.00278 0.00255 5.00066 8.38453 -9.99290 8.54031 -9.99286 8.38492 -3.38876 -7.60017 2.97464 2.97462 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 CECILIA 2024-06-24T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-485.73237 S2=0.792057 S2-1=0. S2A=0.751213 RMSD=7.010e-09 Dipole=1.8237435,0.0663127,-0.0009107 Quadrupole=-4.918966,1.8120089,3.1069571,-0.2498072,0.1049359,-2.8418986 PG=C01 [X(C9H14B1N2)] 0 -1.0167149231 -0.1398551794 0.9256628222 0 0.3481877395 -0.100068443 0.9380792463 0 1.0811438794 0.6777611515 -0.0004706129 0 0.2927856579 1.399745815 -0.9387422359 0 -1.0713647384 1.3395868232 -0.9256068991 0 -1.7933230131 0.5725078398 0.0002998854 0 -1.5832162105 -0.7334676845 1.6418642835 0 0.8601229449 -0.6898321181 1.6986796347 0 0.7598252271 2.0252323387 -1.6996972703 0 -1.6801343143 1.890012485 -1.6416192156 0 -3.2149337904 0.5206303178 0.0007823211 0 -3.7618058763 -0.1642609904 0.830374728 0 -3.810892473 1.1624184048 -0.8294050415 0 2.4549773994 0.7282410904 -0.0006851622 0 3.2595132135 -0.0041140799 0.9490389457 0 3.2033856111 1.5147928501 -0.9529540951 0 4.7192216106 0.3281407142 0.6005574041 0 3.0138161654 0.2914450646 1.9866379369 0 4.6836598385 1.2905057928 -0.6050097432 0 2.9790879691 1.1996938397 -1.9896950333 0 5.2779009195 -0.5868071258 0.360417476 0 5.2235746522 0.8691533416 -1.4640115865 0 2.9289238128 2.5845125343 -0.8847077689 0 5.1738120732 2.2439536205 -0.3649930605 0 5.2270867853 0.7880338463 1.4593368603 0 3.0635745495 -1.0908571095 0.8784851607