Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 9-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 25 25 35 35 206 (5D, 7F) def2SVP 69 69 C1[X(C7H16BN)] C1[X(C7H16BN)] RwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 108.89260000000002 0 1 AuxInfo=1/0/N:14,2,3,23,20,1,4,18,13/E:(2,3)(4,5)(6,7)/rA:25nCCCCHHHHHHHHNCHHHBHCHHCHH/rB:s1;;s3;s1;s1;s2;s3;s4;s3;s4;s2;s1s4;s13;s14;s14;s14;;s18;s3s18;s20;s20;s2s18;s23;s23;/rC:-1.3359,-.3349,-.8114;-1.0581,-1.7168,-.1824;1.6642,.7057,-.6853;.3345,1.4934,-.5886;-.8989,-.3152,-1.8254;-2.4204,-.1603,-.9392;-1.5909,-1.7851,.7816;1.6057,-.0094,-1.5218;.0687,1.8988,-1.5875;2.4773,1.4013,-.949;.5015,2.3614,.0691;-1.4526,-2.5212,-.8265;-.728,.7053,-.0006;-1.6361,1.4001,.8802;-1.0729,1.9638,1.6391;-2.3126,2.107,.3542;-2.2623,.6729,1.4189;.9353,-.9125,.9866;.6177,-.9693,2.159;1.948,.0026,.5479;2.1487,.8327,1.1925;2.7906,-.6568,.5426;.3587,-1.8583,.0511;.8343,-1.7525,-.9015;.5559,-2.8348,.4416; /usr/local/CompChem/Gaussian/g16/g16 Output=91_H.log chk=91_H.chk Mem=12000MB NProc=8 #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 12 12 12 12 1 1 1 1 1 1 1 1 14 12 1 1 1 11 1 12 1 1 12 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 0 0 0 0 1 1 1 1 1 1 1 1 2 0 1 1 1 3 1 0 1 1 0 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 (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 1 1 1 1 2 2 2 3 3 3 3 4 4 4 13 14 14 14 18 18 18 20 20 23 23 2 5 6 13 7 12 23 4 8 10 20 9 11 13 14 15 16 17 19 20 23 21 22 24 25 1.5435 1.1044 1.1058 1.4523 1.1035 1.1034 1.4429 1.5485 1.1021 1.102 1.4476 1.1103 1.1018 1.4476 1.4433 1.1003 1.1109 1.1006 1.216 1.4337 1.4499 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 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 2 5 5 6 1 1 1 7 7 12 4 4 4 8 8 10 3 3 3 9 9 11 1 1 4 13 13 13 15 15 16 19 19 20 3 3 3 18 18 21 2 2 2 18 18 24 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 13 13 13 14 14 14 14 14 14 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 5 6 13 6 13 13 7 12 23 12 23 23 8 10 20 10 20 20 9 11 13 11 13 13 4 14 14 15 16 17 16 17 17 20 23 23 18 21 22 21 22 22 18 24 25 24 25 25 108.6009 111.408 109.781 106.2106 109.518 111.2177 108.9382 110.5144 109.2986 106.9892 109.0628 111.9621 109.3816 109.1112 111.2374 105.4912 109.9902 111.4547 109.5816 107.9276 112.2492 106.6002 112.8629 107.3175 118.0621 114.9688 116.588 110.2108 113.6127 109.7931 108.1947 106.9853 107.8011 120.6169 119.1972 119.9886 115.6084 99.9744 116.7106 116.3179 99.4625 109.4712 115.5243 106.4203 109.2409 109.4606 106.65 109.4712 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|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 5 5 5 6 6 6 13 13 13 2 2 5 5 6 6 1 1 1 7 7 7 12 12 12 8 8 8 10 10 10 20 20 20 4 4 4 8 8 8 10 10 10 3 3 9 9 11 11 1 1 1 4 4 4 19 19 19 23 23 23 19 19 19 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 18 18 18 2 2 2 2 2 2 2 2 2 13 13 13 13 13 13 23 23 23 23 23 23 23 23 23 4 4 4 4 4 4 4 4 4 20 20 20 20 20 20 20 20 20 13 13 13 13 13 13 14 14 14 14 14 14 20 20 20 20 20 20 23 23 23 23 23 23 7 12 23 7 12 23 7 12 23 4 14 4 14 4 14 18 24 25 18 24 25 18 24 25 9 11 13 9 11 13 9 11 13 18 21 22 18 21 22 18 21 22 1 14 1 14 1 14 15 16 17 15 16 17 3 21 22 3 21 22 2 24 25 2 24 25 -173.518 -56.246 67.4037 -56.8812 60.3909 -175.9594 66.7684 -175.9595 -52.3098 115.8175 -100.3082 -3.3345 140.5398 -120.4216 23.4527 62.6026 -59.1066 -177.2012 -56.3984 -178.1076 63.7978 -174.6069 63.6839 -54.4107 -50.1201 -165.8282 76.1131 64.8123 -50.8959 -168.9545 -171.8232 72.4686 -45.59 57.0219 -68.674 173.4621 -64.3263 169.9778 52.1139 179.0367 53.3407 -64.5231 -74.5297 142.1728 49.9058 -93.3916 167.0507 23.7533 164.6525 -73.7416 47.0504 -50.9228 70.6831 -168.5249 -137.5602 -20.7294 96.6221 47.5856 164.4165 -78.232 67.143 -172.7937 -54.4556 -117.9299 2.1334 120.4716 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 215 A 206 A 337 215 493.7919796052 25 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 14 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00327 0.00735 0.00949 0.01065 0.02076 0.02554 0.03164 0.03365 0.03477 0.03781 0.04678 0.04730 0.05031 0.05313 0.05479 0.06144 0.06163 0.06493 0.06833 0.07308 0.07419 0.07555 0.07775 0.07841 0.08130 0.08636 0.08807 0.08900 0.08984 0.09083 0.09214 0.11692 0.12133 0.12907 0.15312 0.15904 0.16008 0.16112 0.16867 0.19310 0.21726 0.22830 0.24169 0.26510 0.26610 0.28963 0.32419 0.32531 0.33023 0.33249 0.33267 0.33336 0.33390 0.33483 0.33527 0.33614 0.33646 0.33982 0.34730 0.36290 0.37201 0.37227 0.37376 0.37962 0.38592 0.39911 0.40220 0.52263 0.56168 -3.14303691e-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 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 2.87445 2.07860 2.08324 2.81995 2.08535 2.08308 2.89253 2.87618 2.08605 2.08231 2.89744 2.08408 2.07966 2.81266 2.77656 2.07275 2.08395 2.07277 2.32068 3.07606 3.08196 2.08606 2.08170 2.08991 2.07957 1.90544 2.00913 1.86493 1.88004 1.87972 1.92092 1.91812 1.92686 1.81535 1.86193 1.93278 2.00884 1.91694 1.92702 1.82142 1.85903 1.93128 2.00827 2.00954 1.90853 1.86258 1.88066 1.92546 1.87282 1.96023 1.92823 1.94679 1.90755 1.93139 1.91103 1.91720 1.88608 1.91000 2.03118 1.98555 2.04803 1.81930 1.90534 1.94575 1.96146 1.96893 1.86382 1.82675 1.90177 1.94983 1.95095 1.97332 1.86179 -2.97277 -0.92361 1.24067 -0.85647 1.19269 -2.92622 1.28217 -2.95185 -0.78758 2.48290 -1.61447 0.43760 2.62342 -1.60740 0.57842 0.72351 -1.36569 2.86486 -1.33615 2.85783 0.80520 2.83371 0.74451 -1.30812 -0.84510 -2.96484 1.29789 1.19990 -0.91985 -2.94030 -2.91585 1.24759 -0.77287 0.73405 -1.36513 2.86312 -1.32691 2.85710 0.80216 2.84835 0.74917 -1.30576 -1.50806 2.59951 0.68664 -1.48897 2.73089 0.55527 2.98203 -1.18764 0.91917 -1.10774 1.00577 3.11258 -2.39318 -0.33213 1.77630 1.45154 -2.77059 -0.66216 1.55704 -2.67024 -0.56898 -2.26991 -0.21401 1.88726 -0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00002 0.00005 -0.00001 0.00002 -0.00008 -0.00001 -0.00000 0.00004 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00004 0.00001 0.00003 0.00003 0.00001 0.00003 -0.00001 -0.00006 -0.00001 0.00001 0.00004 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00003 -0.00002 0.00002 -0.00001 -0.00000 -0.00002 0.00004 0.00000 -0.00003 0.00001 -0.00003 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00006 0.00003 0.00003 -0.00003 0.00001 0.00002 -0.00003 0.00003 0.00000 0.00006 0.00001 -0.00004 -0.00005 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00000 -0.00002 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00003 0.00002 0.00000 -0.00003 0.00002 0.00000 -0.00002 0.00003 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00004 0.00004 -0.00003 -0.00004 0.00003 0.00000 -0.00004 -0.00010 0.00007 -0.00001 -0.00011 0.00002 -0.00000 0.00004 0.00010 -0.00001 -0.00000 -0.00001 -0.00002 0.00033 0.00007 0.00004 -0.00010 -0.00007 -0.00005 -0.00008 0.00020 -0.00013 0.00005 -0.00005 -0.00002 -0.00017 0.00007 0.00005 -0.00008 0.00004 0.00008 -0.00019 0.00013 0.00006 -0.00012 0.00009 0.00003 -0.00011 0.00016 -0.00001 0.00008 0.00000 -0.00013 0.00003 -0.00008 0.00000 -0.00006 -0.00003 -0.00003 0.00001 0.00005 0.00006 -0.00027 0.00028 0.00005 0.00005 -0.00007 0.00012 -0.00058 0.00031 0.00015 0.00011 -0.00003 -0.00002 -0.00030 0.00003 0.00019 -0.00013 -0.00029 -0.00012 0.00002 -0.00014 0.00002 0.00003 -0.00013 0.00004 0.00041 0.00038 0.00059 0.00056 0.00057 0.00053 -0.00030 0.00000 -0.00020 -0.00015 0.00015 -0.00006 -0.00013 0.00017 -0.00004 0.00005 -0.00010 -0.00002 -0.00014 -0.00029 -0.00021 0.00001 -0.00014 -0.00006 -0.00035 0.00034 0.00012 -0.00020 0.00049 0.00027 -0.00013 0.00056 0.00034 0.00019 0.00027 0.00005 0.00013 0.00008 0.00016 0.00049 0.00044 0.00048 0.00047 0.00043 0.00046 0.00065 0.00030 0.00030 0.00046 0.00011 0.00011 0.00052 0.00040 0.00046 0.00049 0.00037 0.00043 0.00005 -0.00006 0.00004 0.00003 -0.00002 0.00001 -0.00002 0.00019 -0.00006 0.00006 -0.00011 -0.00003 -0.00001 0.00001 -0.00008 0.00001 -0.00000 -0.00001 0.00002 -0.00002 -0.00012 0.00001 0.00013 0.00011 0.00007 0.00011 -0.00026 0.00001 -0.00004 0.00007 0.00014 0.00022 -0.00008 -0.00006 -0.00004 0.00003 -0.00006 0.00016 -0.00002 -0.00006 -0.00009 0.00002 0.00000 0.00001 -0.00009 -0.00000 -0.00008 -0.00006 0.00024 -0.00007 0.00016 0.00005 0.00005 0.00001 0.00001 -0.00002 -0.00005 -0.00001 -0.00025 0.00017 0.00013 -0.00004 0.00004 0.00009 -0.00014 0.00006 -0.00000 0.00016 0.00008 -0.00006 -0.00020 0.00008 -0.00006 0.00026 0.00030 0.00015 0.00011 0.00015 -0.00000 0.00012 0.00016 0.00002 -0.00000 0.00014 -0.00017 -0.00002 -0.00023 -0.00009 -0.00015 -0.00004 0.00001 -0.00039 -0.00028 -0.00023 -0.00032 -0.00021 -0.00016 -0.00005 0.00012 -0.00012 -0.00007 0.00010 -0.00014 -0.00012 0.00005 -0.00019 0.00017 0.00034 0.00027 0.00000 0.00018 0.00010 0.00010 0.00028 0.00020 0.00018 -0.00002 0.00016 -0.00004 0.00017 -0.00003 -0.00012 -0.00010 -0.00010 -0.00005 -0.00003 -0.00003 0.00001 -0.00004 -0.00011 -0.00012 -0.00017 -0.00023 0.00017 0.00026 0.00010 0.00013 0.00022 0.00006 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00006 0.00009 0.00001 0.00005 -0.00022 -0.00002 -0.00001 0.00005 0.00002 0.00000 -0.00001 -0.00003 -0.00001 0.00031 -0.00005 0.00005 0.00003 0.00004 0.00001 0.00003 -0.00006 -0.00012 0.00001 0.00002 0.00012 0.00005 -0.00001 -0.00000 -0.00012 0.00007 0.00002 -0.00003 0.00011 -0.00001 -0.00021 0.00011 0.00004 -0.00010 0.00006 -0.00000 0.00000 -0.00006 0.00011 -0.00004 0.00008 0.00006 -0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00005 -0.00053 0.00044 0.00018 0.00001 -0.00003 0.00021 -0.00073 0.00037 0.00015 0.00028 0.00005 -0.00009 -0.00050 0.00010 0.00014 0.00014 0.00002 0.00003 0.00013 0.00001 0.00002 0.00016 0.00004 0.00005 0.00041 0.00052 0.00042 0.00053 0.00034 0.00045 -0.00045 -0.00004 -0.00019 -0.00054 -0.00014 -0.00028 -0.00045 -0.00004 -0.00019 0.00000 0.00002 -0.00014 -0.00021 -0.00019 -0.00035 -0.00011 -0.00009 -0.00025 -0.00018 0.00068 0.00039 -0.00019 0.00067 0.00037 -0.00003 0.00083 0.00054 0.00038 0.00025 0.00021 0.00009 0.00025 0.00012 0.00038 0.00034 0.00038 0.00043 0.00040 0.00043 0.00066 0.00026 0.00019 0.00034 -0.00006 -0.00013 0.00069 0.00066 0.00055 0.00062 0.00059 0.00048 2.87446 2.07858 2.08325 2.81994 2.08537 2.08309 2.89247 2.87627 2.08605 2.08236 2.89722 2.08406 2.07965 2.81270 2.77658 2.07275 2.08394 2.07274 2.32068 3.07638 3.08191 2.08611 2.08173 2.08995 2.07959 1.90547 2.00908 1.86481 1.88004 1.87974 1.92104 1.91817 1.92685 1.81535 1.86181 1.93285 2.00886 1.91691 1.92712 1.82142 1.85882 1.93139 2.00830 2.00944 1.90859 1.86258 1.88066 1.92540 1.87293 1.96019 1.92832 1.94685 1.90755 1.93137 1.91101 1.91719 1.88608 1.91005 2.03065 1.98600 2.04821 1.81931 1.90531 1.94597 1.96074 1.96931 1.86397 1.82703 1.90182 1.94974 1.95046 1.97342 1.86193 -2.97263 -0.92359 1.24070 -0.85634 1.19270 -2.92620 1.28233 -2.95181 -0.78753 2.48331 -1.61395 0.43802 2.62395 -1.60706 0.57887 0.72307 -1.36573 2.86467 -1.33669 2.85770 0.80491 2.83327 0.74447 -1.30831 -0.84509 -2.96482 1.29775 1.19968 -0.92004 -2.94066 -2.91597 1.24749 -0.77312 0.73387 -1.36444 2.86352 -1.32710 2.85776 0.80254 2.84833 0.75001 -1.30522 -1.50768 2.59976 0.68686 -1.48888 2.73114 0.55540 2.98241 -1.18730 0.91955 -1.10731 1.00617 3.11302 -2.39252 -0.33188 1.77649 1.45189 -2.77065 -0.66229 1.55773 -2.66958 -0.56842 -2.26929 -0.21342 1.88774 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000021 0.001776 0.000475 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.561186e-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 1 1 1 1 2 2 2 3 3 3 3 4 4 4 13 14 14 14 18 18 18 20 20 23 23 2 5 6 13 7 12 23 4 8 10 20 9 11 13 14 15 16 17 19 20 23 21 22 24 25 1.5211 1.0999 1.1024 1.4923 1.1035 1.1023 1.5307 1.522 1.1039 1.1019 1.5333 1.1028 1.1005 1.4884 1.4693 1.0969 1.1028 1.0969 1.2281 1.6278 1.6309 1.1039 1.1016 1.1059 1.1005 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 2 5 5 6 1 1 1 7 7 12 4 4 4 8 8 10 3 3 3 9 9 11 1 1 4 13 13 13 15 15 16 19 19 20 3 3 3 18 18 21 2 2 2 18 18 24 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 13 13 13 14 14 14 14 14 14 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 5 6 13 6 13 13 7 12 23 12 23 23 8 10 20 10 20 20 9 11 13 11 13 13 4 14 14 15 16 17 16 17 17 20 23 23 18 21 22 21 22 22 18 24 25 24 25 25 109.1737 115.1149 106.8525 107.7181 107.6998 110.0605 109.9001 110.401 104.0119 106.6809 110.7402 115.0982 109.8323 110.41 104.3599 106.5146 110.6542 115.0652 115.1379 109.3506 106.7179 107.754 110.3206 107.3047 112.3131 110.4797 111.5431 109.2948 110.6607 109.4937 109.8475 108.0645 109.4348 116.378 113.7639 117.3434 104.2384 109.1678 111.4835 112.3835 112.8116 106.7891 104.6652 108.9632 111.717 111.7815 113.0626 106.673 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = -0.0001|-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 5 5 5 6 6 6 13 13 13 2 2 5 5 6 6 1 1 1 7 7 7 12 12 12 8 8 8 10 10 10 20 20 20 4 4 4 8 8 8 10 10 10 3 3 9 9 11 11 1 1 1 4 4 4 19 19 19 23 23 23 19 19 19 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 18 18 2 2 2 2 2 2 2 2 2 13 13 13 13 13 13 23 23 23 23 23 23 23 23 23 4 4 4 4 4 4 4 4 4 20 20 20 20 20 20 20 20 20 13 13 13 13 13 13 14 14 14 14 14 14 20 20 20 20 20 20 23 23 23 23 23 7 12 23 7 12 23 7 12 23 4 14 4 14 4 14 18 24 25 18 24 25 18 24 25 9 11 13 9 11 13 9 11 13 18 21 22 18 21 22 18 21 22 1 14 1 14 1 14 15 16 17 15 16 17 3 21 22 3 21 22 2 24 25 2 24 -170.3272 -52.9188 71.085 -49.0723 68.3361 -167.6602 73.4629 -169.1286 -45.1249 142.2596 -92.5023 25.0727 150.3108 -92.097 33.141 41.4542 -78.2483 164.1445 -76.5558 163.7417 46.1345 162.3598 42.6573 -74.9499 -48.4204 -169.8729 74.3636 68.7489 -52.7035 -168.467 -167.0661 71.4814 -44.2821 42.0579 -78.2162 164.0448 -76.0263 163.6996 45.9605 163.1987 42.9246 -74.8145 -86.4055 148.941 39.3417 -85.3118 156.4684 31.8149 170.8579 -68.0469 52.6645 -63.4688 57.6265 178.3378 -137.1191 -19.0298 101.7746 83.1674 -158.7434 -37.939 89.2117 -152.9937 -32.5999 -130.0565 -12.2619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0207914526 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.89260000000002 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2.300826 3.856695 4.631454 0.000000 2.590484 4.020961 2.226850 1.102847 2.370292 2.798119 4.610475 2.508441 0.000000 4.167628 5.064490 1.101912 2.168054 3.719819 4.904814 5.823307 1.767574 2.637316 0.000000 3.368222 4.487962 2.153516 1.100509 3.533858 3.757058 4.850581 3.064673 1.779768 2.449960 0.000000 2.167441 1.102318 4.690011 4.482976 2.447433 2.633379 1.769519 4.182653 4.661724 5.744973 5.402303 0.000000 1.492253 2.420049 2.415600 1.488394 2.105890 2.137912 2.774615 2.777853 2.138146 3.381269 2.097829 3.386934 0.000000 2.433080 3.190306 3.672260 2.445442 3.313251 2.503114 3.026395 4.199088 2.918691 4.487468 2.465482 4.177369 1.469292 0.000000 3.379955 4.019681 3.805540 2.713685 4.164719 3.578745 3.825791 4.560243 3.390994 4.477751 2.310145 5.074354 2.104029 1.096853 0.000000 2.758108 3.809718 4.139682 2.689842 3.525648 2.415112 3.678891 4.616536 2.756373 4.829008 2.654742 4.649820 2.125637 1.102778 1.800154 0.000000 2.612951 2.891478 4.464646 3.394219 3.668122 2.604136 2.367069 4.860151 3.852713 5.382117 3.526969 3.841104 2.106543 1.096862 1.775478 1.795599 0.000000 2.553760 2.503352 2.495654 2.559313 2.988606 3.509627 2.871662 2.857546 3.509558 3.501867 3.007887 3.507313 1.728424 2.660549 2.809760 3.638422 2.894984 0.000000 3.345332 3.118780 3.510050 3.336287 4.020270 4.109950 3.050416 4.038156 4.320731 4.405659 3.449673 4.178836 2.370682 2.618792 2.450801 3.715076 2.613142 1.228053 0.000000 3.536424 3.832816 1.533260 2.413488 3.528488 4.510879 4.416932 2.182537 3.422612 2.235313 2.728308 4.690648 2.576333 3.662443 3.564210 4.464809 4.235545 1.627783 2.435996 0.000000 4.340793 4.710191 2.163545 2.792966 4.444248 5.211007 5.134703 3.072988 3.850097 2.478078 2.656714 5.650673 3.117832 3.863154 3.446229 4.653524 4.512985 2.288406 2.618526 1.103896 0.000000 4.214727 4.248998 2.191241 3.389175 4.061272 5.267935 4.918637 2.460938 4.303857 2.699616 3.785872 4.959642 3.513209 4.673680 4.608574 5.505525 5.133529 2.292072 3.075708 1.101590 1.770477 0.000000 2.405014 1.530659 3.373373 3.587933 2.713011 3.415547 2.181059 3.172278 4.258665 4.441747 4.338352 2.233698 2.579667 3.609577 4.102037 4.474208 3.498996 1.630903 2.404603 2.783578 3.704245 2.944790 0.000000 2.782682 2.160138 3.191727 3.769610 2.636432 3.838060 3.071423 2.684915 4.335284 4.170632 4.646874 2.472470 3.126721 4.391938 4.897939 5.152461 4.442420 2.285060 3.287356 2.832232 3.890455 2.700888 1.105934 0.000000 3.382963 2.191002 4.320719 4.594313 3.771572 4.300982 2.463853 4.162050 5.325538 5.349655 5.240829 2.701438 3.513435 4.315600 4.699241 5.260864 3.997308 2.297172 2.628407 3.452725 4.247027 3.416144 1.100463 1.769877 0.000000 C7H16BN 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 0 108.89260000000002 AuxInfo=1/0/N:14,2,3,23,20,1,4,18,13/E:(2,3)(4,5)(6,7)/CRV:8.4,9.4/rA:25nCCCCHHHHHHHHN4CHHHB4HCHHCHH/rB:s1;;s3;s1;s1;s2;s3;s4;s3;s4;s2;s1s4;s13;s14;s14;s14;s13;s18;s3s18;s20;s20;s2s18;s23;s23;/rC:1.1252,-.4824,-.9551;2.0485,.5759,-.3709;-1.9036,.3946,-.7324;-1.2665,-.9753,-.5485;.6306,-.0762,-1.8497;1.6177,-1.4256,-1.2432;2.6782,.1307,.4184;-1.4258,.9194,-1.578;-1.1673,-1.5734,-1.4697;-2.9699,.2911,-.9903;-1.8611,-1.5606,.1692;2.7342,.9573,-1.1451;.0698,-.7471,.066;.4629,-1.8659,.9336;-.2408,-1.9392,1.7717;.4715,-2.8125,.3679;1.4623,-1.677,1.3441;-.0801,.7387,.9364;.1588,.4554,2.1072;-1.6221,1.1251,.586;-2.3296,.77,1.3553;-1.7783,2.211,.4869;1.0933,1.6158,.2199;.6946,2.2436,-.5987;1.6098,2.2945,.9153; 2.1564842 1.7000015 1.3074297 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= 215 215 215 215 215 MxSgAt= 25 MxSgA2= 25. 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= 215 215 215 215 215 MxSgAt= 25 MxSgA2= 25. 1 2.96553649e-01 -2.65724643e-01 -3.84627202e-01 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 6 6 6 6 1 1 1 1 1 1 1 1 7 6 1 1 1 5 1 6 1 1 6 1 1 0.000061387 -0.006318293 0.000109228 -0.055055819 0.009083188 -0.005329045 -0.008091310 0.011829149 -0.056181459 0.006933177 -0.000484748 -0.001620072 0.000247965 0.000499669 0.000283278 0.000953807 0.000304389 0.000533866 -0.005203287 0.000608084 -0.000822496 -0.002025692 0.003192802 -0.005677706 -0.000594408 -0.000161903 0.000990529 -0.001479756 0.002001896 -0.003237269 -0.000377552 0.000209922 0.000189769 -0.003048524 0.001447758 -0.000868723 0.004351594 -0.003303310 0.006337097 -0.000811986 0.000371651 0.001177805 -0.000059600 -0.000017782 -0.000254446 0.000325790 -0.000167100 -0.000427274 0.000103423 0.000056938 -0.000273258 -0.049827432 0.011730321 0.076915357 0.000403061 -0.003102529 0.002964994 0.044498951 0.053816468 0.011532646 0.010533428 0.005803030 0.031335204 0.029649480 -0.008727773 -0.006843300 0.007871429 -0.045990212 -0.034792353 0.014565208 -0.007845464 -0.021061530 0.006076666 -0.024836150 0.005019158 0.076915357 0.019061580 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -355.651177192857 -355.651185001317 -0.000007808460 -355.651185451452 -0.000000450135 -355.651185467187 -0.000000015735 -355.651185470634 -0.000000003447 -355.651185470762 -0.000000000128 -355.651185470778 -0.000000000017 -355.651185470786 -0.000000000008 -355.651185471 8 3.511366600547e+02 -1.810945877283e+03 6.091630654690e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572766716 LenY= 1572720050 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. (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT2678.100S Mon Sep 9 16:53:34 2024 Mulliken charges: 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 C C C C H H H H H H H H N C H H H B H C H H C H H 0.081776 0.010404 -0.045473 0.101098 0.022623 0.023103 0.016579 0.008162 0.019732 0.018449 0.021082 0.014114 -0.442559 0.083053 0.044150 0.022338 0.042089 -0.155203 -0.054300 0.048567 0.003987 0.036602 0.066667 -0.018353 0.031315 -0.00000 -14.50489 -10.34048 -10.33753 -10.33720 -10.29055 -10.28987 -10.24208 -10.24182 -6.79233 -1.06491 -0.88720 -0.86639 -0.79251 -0.75535 -0.73899 -0.66640 -0.65588 -0.60644 -0.58913 -0.57231 -0.53886 -0.53015 -0.50799 -0.50183 -0.47642 -0.46070 -0.45072 -0.44275 -0.41761 -0.40780 -0.40583 -0.40382 -0.37897 -0.33025 -0.32766 0.12137 0.14199 0.15003 0.15942 0.17974 0.18793 0.19352 0.19745 0.20247 0.20863 0.22076 0.22553 0.22782 0.24540 0.24884 0.25858 0.26338 0.28046 0.30436 0.30655 0.31789 0.32894 0.34447 0.35700 0.36834 0.40597 0.46931 0.48572 0.49912 0.50690 0.51543 0.52653 0.53310 0.55120 0.59266 0.60555 0.63546 0.64208 0.66841 0.68058 0.69784 0.70370 0.70923 0.71668 0.72621 0.72933 0.73880 0.74180 0.74931 0.75128 0.75985 0.76662 0.77141 0.77513 0.78705 0.78776 0.80211 0.81152 0.81839 0.82845 0.83282 0.83769 0.84791 0.86511 0.88815 0.90923 0.94500 0.99616 1.02000 1.03921 1.06834 1.11022 1.14037 1.15747 1.22298 1.24020 1.25782 1.32635 1.34974 1.36352 1.39281 1.41302 1.41668 1.46606 1.48819 1.50686 1.50973 1.57502 1.58808 1.60228 1.62040 1.64708 1.69564 1.70960 1.71307 1.75488 1.79411 1.81821 1.83099 1.84247 1.85568 1.85627 1.88071 1.88569 1.89282 1.89779 1.90475 1.93251 1.93710 1.94107 1.94932 1.96428 1.97410 1.97926 1.98201 1.99734 2.00946 2.02198 2.04125 2.04783 2.05512 2.05524 2.08262 2.10803 2.12591 2.13273 2.16228 2.18124 2.20625 2.25287 2.26923 2.28114 2.31570 2.31833 2.39150 2.41111 2.44427 2.45626 2.48466 2.50249 2.51374 2.52132 2.55505 2.58489 2.60859 2.63484 2.64615 2.68179 2.71266 2.72825 2.73750 2.79452 2.81291 2.82321 2.85156 2.85539 2.93404 2.97857 2.98273 2.99188 3.00421 3.02891 3.06596 3.09052 3.11278 3.13461 3.14719 3.18067 3.19550 3.21821 3.26767 1-A. Mulliken charges: 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 C C C C H H H H H H H H N C H H H B H C H H C H H 0.084652 -0.044334 -0.044835 0.080031 0.041432 0.035233 0.027486 0.027717 0.037689 0.027234 0.038268 0.028679 -0.411928 0.088303 0.072285 0.039151 0.062341 -0.056856 -0.118521 -0.060744 0.010939 0.023693 -0.015737 0.001293 0.026529 -0.00000 1.32038021e-01 -1.31211720e+00 -7.92131179e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3356 -3.3351 -2.0134 3.9101 -58.2267 -57.5960 -60.6068 0.0194 0.2511 -2.4312 0.5831 1.2139 -1.7970 0.0194 0.2511 -2.4312 1.5463 -15.9623 -13.7716 0.3629 -7.5247 -1.8854 1.4369 -7.0522 -0.5931 0.3322 -734.0097 -550.4477 -323.4080 4.6823 4.2710 -4.8372 -6.5277 -1.8942 -13.4520 -216.1745 -171.7763 -139.9134 -4.6079 1.4776 1.6209 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -355.6511855 4.006E-9 2.888E-5 0.4519566,0.7427574,-1.194714,-0.1606672,-1.3942047,1.2784849 C01 [X(C7H16B1N1)] -0.9789801 0.9261122 -0.7419377 0.000029609 0.000024982 -0.000043932 0.000003509 0.000000554 0.000034943 0.000015533 -0.000063847 0.000068235 -0.000025451 0.000020400 0.000033371 -0.000006450 0.000005558 0.000010306 -0.000014549 -0.000014745 -0.000009745 -0.000005463 -0.000018272 -0.000008556 0.000008854 0.000015524 -0.000000243 0.000001989 -0.000006404 0.000008685 0.000024970 -0.000004220 -0.000019376 0.000007091 0.000006720 -0.000011657 -0.000006116 0.000001909 -0.000009404 -0.000042856 -0.000059464 0.000034841 0.000000709 -0.000014308 -0.000001780 0.000001093 0.000000472 -0.000000623 0.000003497 0.000000954 -0.000002559 0.000007671 0.000004518 -0.000003299 -0.000033138 -0.000048464 -0.000039287 0.000026504 0.000032881 0.000004366 0.000056333 0.000028583 -0.000097712 -0.000041292 0.000012042 0.000030383 0.000035920 -0.000008843 0.000008078 -0.000066826 0.000073787 0.000016354 0.000034992 0.000018477 -0.000012147 -0.000016133 -0.000008796 0.000010757 108.89260000000002 AuxInfo=1/0/N:14,2,3,23,20,1,4,18,13/E:(2,3)(4,5)(6,7)/CRV:8.4,9.4/rA:25nCCCCHHHHHHHHN4CHHHB4HCHHCHH/rB:s1;;s3;s1;s1;s2;s3;s4;s3;s4;s2;s1s4;s13;s14;s14;s14;s13;s18;s3s18;s20;s20;s2s18;s23;s23;/rC:-1.2098,-.3649,-.8822;-1.218,-1.7653,-.2884;1.6957,.8792,-.8353;.3471,1.5354,-.5764;-.6228,-.3704,-1.8125;-2.204,.0503,-1.1154;-1.9401,-1.8158,.5445;1.6104,.1656,-1.6732;-.1618,1.9295,-1.472;2.438,1.6341,-1.1412;.4769,2.3692,.13;-1.5505,-2.4996,-1.0404;-.5038,.515,.0945;-1.4654,1.1357,1.0158;-.9202,1.6436,1.8207;-2.1045,1.8589,.4821;-2.0931,.3582,1.4681;.6035,-.5335,.9081;.3077,-.4592,2.0976;2.0177,.1436,.4709;2.3835,.8713,1.216;2.8204,-.5975,.3292;.212,-1.9601,.2214;.8698,-2.1973,-.6355;.2837,-2.8083,.9188; Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 69 C1[X(C7H16BN)] RwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/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 0 108.89260000000002 AuxInfo=1/0/N:14,2,3,23,20,1,4,18,13/E:(2,3)(4,5)(6,7)/CRV:8.4,9.4/rA:25nCCCCHHHHHHHHN4CHHHB4HCHHCHH/rB:s1;;s3;s1;s1;s2;s3;s4;s3;s4;s2;s1s4;s13;s14;s14;s14;s13;s18;s3s18;s20;s20;s2s18;s23;s23;/rC:-1.2098,-.3649,-.8822;-1.218,-1.7653,-.2884;1.6957,.8792,-.8353;.3471,1.5354,-.5764;-.6228,-.3704,-1.8125;-2.204,.0503,-1.1154;-1.9401,-1.8158,.5445;1.6104,.1656,-1.6732;-.1618,1.9295,-1.472;2.438,1.6341,-1.1412;.4769,2.3692,.13;-1.5505,-2.4996,-1.0404;-.5038,.515,.0945;-1.4654,1.1357,1.0158;-.9202,1.6436,1.8207;-2.1045,1.8589,.4821;-2.0931,.3582,1.4681;.6035,-.5335,.9081;.3077,-.4592,2.0976;2.0177,.1436,.4709;2.3835,.8713,1.216;2.8204,-.5975,.3292;.212,-1.9601,.2214;.8698,-2.1973,-.6355;.2837,-2.8083,.9188; 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 12 12 12 12 1 1 1 1 1 1 1 1 14 12 1 1 1 11 1 12 1 1 12 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 0 0 0 0 1 1 1 1 1 1 1 1 2 0 1 1 1 3 1 0 1 1 0 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "91_H.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 1 1 1 1 2 2 2 3 3 3 3 4 4 4 13 14 14 14 18 18 18 20 20 23 23 2 5 6 13 7 12 23 4 8 10 20 9 11 13 14 15 16 17 19 20 23 21 22 24 25 1.5211 1.0999 1.1024 1.4923 1.1035 1.1023 1.5307 1.522 1.1039 1.1019 1.5333 1.1028 1.1005 1.4884 1.4693 1.0969 1.1028 1.0969 1.2281 1.6278 1.6309 1.1039 1.1016 1.1059 1.1005 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 5 5 6 1 1 1 7 7 12 4 4 4 8 8 10 3 3 3 9 9 11 1 1 4 13 13 13 15 15 16 19 19 20 3 3 3 18 18 21 2 2 2 18 18 24 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 13 13 13 14 14 14 14 14 14 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 5 6 13 6 13 13 7 12 23 12 23 23 8 10 20 10 20 20 9 11 13 11 13 13 4 14 14 15 16 17 16 17 17 20 23 23 18 21 22 21 22 22 18 24 25 24 25 25 109.1737 115.1149 106.8525 107.7181 107.6998 110.0605 109.9001 110.401 104.0119 106.6809 110.7402 115.0982 109.8323 110.41 104.3599 106.5146 110.6542 115.0652 115.1379 109.3506 106.7179 107.754 110.3206 107.3047 112.3131 110.4797 111.5431 109.2948 110.6607 109.4937 109.8475 108.0645 109.4348 116.378 113.7639 117.3434 104.2384 109.1678 111.4835 112.3835 112.8116 106.7891 104.6652 108.9632 111.717 111.7815 113.0626 106.673 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 6 6 6 13 13 13 2 2 5 5 6 6 1 1 1 7 7 7 12 12 12 8 8 8 10 10 10 20 20 20 4 4 4 8 8 8 10 10 10 3 3 9 9 11 11 1 1 1 4 4 4 19 19 19 23 23 23 19 19 19 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 18 18 18 2 2 2 2 2 2 2 2 2 13 13 13 13 13 13 23 23 23 23 23 23 23 23 23 4 4 4 4 4 4 4 4 4 20 20 20 20 20 20 20 20 20 13 13 13 13 13 13 14 14 14 14 14 14 20 20 20 20 20 20 23 23 23 23 23 23 7 12 23 7 12 23 7 12 23 4 14 4 14 4 14 18 24 25 18 24 25 18 24 25 9 11 13 9 11 13 9 11 13 18 21 22 18 21 22 18 21 22 1 14 1 14 1 14 15 16 17 15 16 17 3 21 22 3 21 22 2 24 25 2 24 25 -170.3272 -52.9188 71.085 -49.0723 68.3361 -167.6602 73.4629 -169.1286 -45.1249 142.2596 -92.5023 25.0727 150.3108 -92.097 33.141 41.4542 -78.2483 164.1445 -76.5558 163.7417 46.1345 162.3598 42.6573 -74.9499 -48.4204 -169.8729 74.3636 68.7489 -52.7035 -168.467 -167.0661 71.4814 -44.2821 42.0579 -78.2162 164.0448 -76.0263 163.6996 45.9605 163.1987 42.9246 -74.8145 -86.4055 148.941 39.3417 -85.3118 156.4684 31.8149 170.8579 -68.0469 52.6645 -63.4688 57.6265 178.3378 -137.1191 -19.0298 101.7746 83.1674 -158.7434 -37.939 89.2117 -152.9937 -32.5999 -130.0565 -12.2619 108.1319 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00312 0.00495 0.00664 0.00681 0.01095 0.01834 0.02263 0.02402 0.02950 0.03860 0.03985 0.04102 0.04214 0.04276 0.04364 0.04565 0.04794 0.05628 0.05716 0.05983 0.06031 0.06134 0.06214 0.06452 0.06485 0.07509 0.07530 0.07845 0.08050 0.08252 0.08923 0.09890 0.10029 0.10242 0.13235 0.14521 0.16457 0.17993 0.18355 0.18439 0.19398 0.19885 0.21537 0.22295 0.23398 0.26030 0.26540 0.28793 0.28970 0.30782 0.31291 0.32743 0.33250 0.33405 0.33447 0.33638 0.33747 0.33804 0.33944 0.33945 0.34119 0.34304 0.34354 0.34512 0.35411 0.35464 0.37298 0.47410 0.53828 Angle between quadratic step and forces= 67.32 degrees. 1 2 0.00061319 0.00000028 0.00000023 0.00000006 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 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 2.87445 2.07860 2.08324 2.81995 2.08535 2.08308 2.89253 2.87618 2.08605 2.08231 2.89744 2.08408 2.07966 2.81266 2.77656 2.07275 2.08395 2.07277 2.32068 3.07606 3.08196 2.08606 2.08170 2.08991 2.07957 1.90544 2.00913 1.86493 1.88004 1.87972 1.92092 1.91812 1.92686 1.81535 1.86193 1.93278 2.00884 1.91694 1.92702 1.82142 1.85903 1.93128 2.00827 2.00954 1.90853 1.86258 1.88066 1.92546 1.87282 1.96023 1.92823 1.94679 1.90755 1.93139 1.91103 1.91720 1.88608 1.91000 2.03118 1.98555 2.04803 1.81930 1.90534 1.94575 1.96146 1.96893 1.86382 1.82675 1.90177 1.94983 1.95095 1.97332 1.86179 -2.97277 -0.92361 1.24067 -0.85647 1.19269 -2.92622 1.28217 -2.95185 -0.78758 2.48290 -1.61447 0.43760 2.62342 -1.60740 0.57842 0.72351 -1.36569 2.86486 -1.33615 2.85783 0.80520 2.83371 0.74451 -1.30812 -0.84510 -2.96484 1.29789 1.19990 -0.91985 -2.94030 -2.91585 1.24759 -0.77287 0.73405 -1.36513 2.86312 -1.32691 2.85710 0.80216 2.84835 0.74917 -1.30576 -1.50806 2.59951 0.68664 -1.48897 2.73089 0.55527 2.98203 -1.18764 0.91917 -1.10774 1.00577 3.11258 -2.39318 -0.33213 1.77630 1.45154 -2.77059 -0.66216 1.55704 -2.67024 -0.56898 -2.26991 -0.21401 1.88726 -0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00002 0.00005 -0.00001 0.00002 -0.00008 -0.00001 -0.00000 0.00004 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00004 0.00001 0.00003 0.00003 0.00001 0.00003 -0.00001 -0.00006 -0.00001 0.00001 0.00004 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00003 -0.00002 0.00002 -0.00001 -0.00000 -0.00002 0.00004 0.00000 -0.00003 0.00001 -0.00003 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00006 0.00003 0.00003 -0.00003 0.00001 0.00002 -0.00003 0.00003 0.00000 0.00006 0.00001 -0.00004 -0.00005 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00000 -0.00002 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00003 0.00002 0.00000 -0.00003 0.00002 0.00000 -0.00002 0.00003 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00006 0.00003 -0.00002 -0.00001 0.00002 -0.00006 0.00016 -0.00001 0.00008 -0.00034 -0.00003 -0.00001 0.00007 -0.00005 -0.00000 -0.00000 -0.00003 0.00002 0.00033 -0.00022 0.00006 0.00007 0.00008 0.00004 0.00006 -0.00014 -0.00008 0.00002 -0.00000 0.00016 0.00018 -0.00011 0.00003 -0.00013 0.00011 -0.00006 -0.00001 0.00012 -0.00008 -0.00026 0.00013 0.00010 -0.00002 0.00000 -0.00006 -0.00001 -0.00008 0.00017 -0.00018 0.00006 0.00005 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00005 -0.00085 0.00056 0.00035 -0.00001 -0.00010 0.00038 -0.00103 0.00061 0.00013 0.00041 0.00012 -0.00016 -0.00055 0.00012 0.00005 0.00055 0.00043 0.00032 0.00052 0.00039 0.00029 0.00057 0.00044 0.00033 0.00036 0.00034 0.00034 0.00032 0.00023 0.00021 -0.00080 -0.00045 -0.00048 -0.00108 -0.00073 -0.00076 -0.00095 -0.00060 -0.00063 -0.00011 -0.00009 -0.00026 -0.00036 -0.00034 -0.00052 -0.00021 -0.00020 -0.00037 0.00005 0.00131 0.00098 0.00004 0.00130 0.00097 0.00021 0.00147 0.00114 0.00037 0.00038 0.00026 0.00027 0.00031 0.00032 0.00043 0.00041 0.00046 0.00029 0.00027 0.00032 0.00050 -0.00015 -0.00029 0.00020 -0.00045 -0.00059 0.00114 0.00125 0.00100 0.00089 0.00099 0.00074 0.00002 -0.00006 0.00003 -0.00002 -0.00001 0.00002 -0.00006 0.00016 -0.00001 0.00008 -0.00034 -0.00003 -0.00001 0.00007 -0.00005 -0.00000 -0.00000 -0.00003 0.00002 0.00033 -0.00022 0.00006 0.00007 0.00008 0.00004 0.00006 -0.00014 -0.00008 0.00002 -0.00000 0.00016 0.00018 -0.00011 0.00003 -0.00013 0.00011 -0.00006 -0.00001 0.00012 -0.00008 -0.00026 0.00013 0.00010 -0.00002 0.00000 -0.00006 -0.00001 -0.00008 0.00017 -0.00018 0.00006 0.00005 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00005 -0.00085 0.00056 0.00035 -0.00001 -0.00010 0.00038 -0.00103 0.00061 0.00013 0.00041 0.00012 -0.00016 -0.00055 0.00012 0.00005 0.00055 0.00043 0.00032 0.00052 0.00039 0.00029 0.00057 0.00044 0.00033 0.00036 0.00034 0.00034 0.00032 0.00023 0.00021 -0.00080 -0.00045 -0.00048 -0.00108 -0.00073 -0.00076 -0.00095 -0.00060 -0.00063 -0.00011 -0.00009 -0.00026 -0.00036 -0.00034 -0.00052 -0.00021 -0.00020 -0.00037 0.00005 0.00131 0.00098 0.00004 0.00130 0.00097 0.00021 0.00147 0.00114 0.00037 0.00038 0.00026 0.00027 0.00031 0.00032 0.00043 0.00041 0.00046 0.00029 0.00027 0.00032 0.00050 -0.00015 -0.00029 0.00020 -0.00045 -0.00059 0.00114 0.00125 0.00100 0.00089 0.00099 0.00074 2.87447 2.07854 2.08327 2.81993 2.08534 2.08310 2.89247 2.87633 2.08603 2.08239 2.89710 2.08405 2.07965 2.81273 2.77651 2.07275 2.08394 2.07274 2.32070 3.07639 3.08173 2.08612 2.08177 2.08999 2.07961 1.90550 2.00899 1.86484 1.88005 1.87971 1.92108 1.91829 1.92675 1.81538 1.86180 1.93289 2.00879 1.91693 1.92714 1.82134 1.85877 1.93141 2.00837 2.00952 1.90853 1.86252 1.88066 1.92538 1.87299 1.96006 1.92830 1.94684 1.90753 1.93138 1.91101 1.91720 1.88607 1.91005 2.03033 1.98612 2.04838 1.81929 1.90524 1.94613 1.96043 1.96954 1.86395 1.82717 1.90188 1.94967 1.95041 1.97344 1.86184 -2.97222 -0.92318 1.24098 -0.85596 1.19309 -2.92594 1.28274 -2.95141 -0.78724 2.48326 -1.61413 0.43794 2.62374 -1.60716 0.57863 0.72271 -1.36614 2.86438 -1.33723 2.85710 0.80444 2.83276 0.74391 -1.30875 -0.84520 -2.96493 1.29763 1.19954 -0.92019 -2.94082 -2.91607 1.24739 -0.77324 0.73410 -1.36382 2.86410 -1.32687 2.85839 0.80313 2.84856 0.75064 -1.30462 -1.50769 2.59989 0.68690 -1.48870 2.73120 0.55560 2.98247 -1.18723 0.91963 -1.10745 1.00604 3.11290 -2.39268 -0.33228 1.77601 1.45174 -2.77104 -0.66275 1.55818 -2.66900 -0.56798 -2.26903 -0.21302 1.88800 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000021 0.002390 0.000613 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.529950e-07 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 215 A 206 A 206 337 215 35 35 495.0163710827 25 25 25 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 -0.0214047944 0.000000 1.521092 0.000000 3.161051 3.972735 0.000000 2.475613 3.664312 1.522008 0.000000 1.099947 2.150028 2.809302 2.469968 0.000000 1.102404 2.225409 3.996731 3.000704 1.778550 0.000000 2.161985 1.103522 4.731467 4.209356 3.062656 2.511447 0.000000 2.976631 3.694027 1.103888 2.162199 2.300826 3.856695 4.631454 0.000000 2.590484 4.020961 2.226850 1.102847 2.370292 2.798119 4.610475 2.508441 0.000000 4.167628 5.064490 1.101912 2.168054 3.719819 4.904814 5.823307 1.767574 2.637316 0.000000 3.368222 4.487962 2.153516 1.100509 3.533858 3.757058 4.850581 3.064673 1.779768 2.449960 0.000000 2.167441 1.102318 4.690011 4.482976 2.447433 2.633379 1.769519 4.182653 4.661724 5.744973 5.402303 0.000000 1.492253 2.420049 2.415600 1.488394 2.105890 2.137912 2.774615 2.777853 2.138146 3.381269 2.097829 3.386934 0.000000 2.433080 3.190306 3.672260 2.445442 3.313251 2.503114 3.026395 4.199088 2.918691 4.487468 2.465482 4.177369 1.469292 0.000000 3.379955 4.019681 3.805540 2.713685 4.164719 3.578745 3.825791 4.560243 3.390994 4.477751 2.310145 5.074354 2.104029 1.096853 0.000000 2.758108 3.809718 4.139682 2.689842 3.525648 2.415112 3.678891 4.616536 2.756373 4.829008 2.654742 4.649820 2.125637 1.102778 1.800154 0.000000 2.612951 2.891478 4.464646 3.394219 3.668122 2.604136 2.367069 4.860151 3.852713 5.382117 3.526969 3.841104 2.106543 1.096862 1.775478 1.795599 0.000000 2.553760 2.503352 2.495654 2.559313 2.988606 3.509627 2.871662 2.857546 3.509558 3.501867 3.007887 3.507313 1.728424 2.660549 2.809760 3.638422 2.894984 0.000000 3.345332 3.118780 3.510050 3.336287 4.020270 4.109950 3.050416 4.038156 4.320731 4.405659 3.449673 4.178836 2.370682 2.618792 2.450801 3.715076 2.613142 1.228053 0.000000 3.536424 3.832816 1.533260 2.413488 3.528488 4.510879 4.416932 2.182537 3.422612 2.235313 2.728308 4.690648 2.576333 3.662443 3.564210 4.464809 4.235545 1.627783 2.435996 0.000000 4.340793 4.710191 2.163545 2.792966 4.444248 5.211007 5.134703 3.072988 3.850097 2.478078 2.656714 5.650673 3.117832 3.863154 3.446229 4.653524 4.512985 2.288406 2.618526 1.103896 0.000000 4.214727 4.248998 2.191241 3.389175 4.061272 5.267935 4.918637 2.460938 4.303857 2.699616 3.785872 4.959642 3.513209 4.673680 4.608574 5.505525 5.133529 2.292072 3.075708 1.101590 1.770477 0.000000 2.405014 1.530659 3.373373 3.587933 2.713011 3.415547 2.181059 3.172278 4.258665 4.441747 4.338352 2.233698 2.579667 3.609577 4.102037 4.474208 3.498996 1.630903 2.404603 2.783578 3.704245 2.944790 0.000000 2.782682 2.160138 3.191727 3.769610 2.636432 3.838060 3.071423 2.684915 4.335284 4.170632 4.646874 2.472470 3.126721 4.391938 4.897939 5.152461 4.442420 2.285060 3.287356 2.832232 3.890455 2.700888 1.105934 0.000000 3.382963 2.191002 4.320719 4.594313 3.771572 4.300982 2.463853 4.162050 5.325538 5.349655 5.240829 2.701438 3.513435 4.315600 4.699241 5.260864 3.997308 2.297172 2.628407 3.452725 4.247027 3.416144 1.100463 1.769877 0.000000 C7H16BN 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 0 108.89260000000002 AuxInfo=1/0/N:14,2,3,23,20,1,4,18,13/E:(2,3)(4,5)(6,7)/CRV:8.4,9.4/rA:25nCCCCHHHHHHHHN4CHHHB4HCHHCHH/rB:s1;;s3;s1;s1;s2;s3;s4;s3;s4;s2;s1s4;s13;s14;s14;s14;s13;s18;s3s18;s20;s20;s2s18;s23;s23;/rC:1.1252,-.4824,-.9551;2.0485,.5759,-.3709;-1.9036,.3946,-.7324;-1.2665,-.9753,-.5485;.6306,-.0762,-1.8497;1.6177,-1.4256,-1.2432;2.6782,.1307,.4184;-1.4258,.9194,-1.578;-1.1673,-1.5734,-1.4697;-2.9699,.2911,-.9903;-1.8611,-1.5606,.1692;2.7342,.9573,-1.1451;.0698,-.7471,.066;.4629,-1.8659,.9336;-.2408,-1.9392,1.7717;.4715,-2.8125,.3679;1.4623,-1.677,1.3441;-.0801,.7387,.9364;.1588,.4554,2.1072;-1.6221,1.1251,.586;-2.3296,.77,1.3553;-1.7783,2.211,.4869;1.0933,1.6158,.2199;.6946,2.2436,-.5987;1.6098,2.2945,.9153; 2.1564842 1.7000015 1.3074297 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= 215 215 215 215 215 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -355.651185470795 -355.651185471 1 3.511366600755e+02 -1.810945878247e+03 6.091630664122e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572766716 LenY= 1572720050 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. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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. 7388 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=467393170. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.67D-15 1.28D-09 XBig12= 3.36D+01 1.18D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.67D-15 1.28D-09 XBig12= 1.79D+00 1.39D-01. 75 vectors produced by pass 2 Test12= 7.67D-15 1.28D-09 XBig12= 3.50D-02 2.17D-02. 75 vectors produced by pass 3 Test12= 7.67D-15 1.28D-09 XBig12= 1.80D-04 1.59D-03. 75 vectors produced by pass 4 Test12= 7.67D-15 1.28D-09 XBig12= 1.12D-06 1.51D-04. 75 vectors produced by pass 5 Test12= 7.67D-15 1.28D-09 XBig12= 5.05D-09 1.17D-05. 50 vectors produced by pass 6 Test12= 7.67D-15 1.28D-09 XBig12= 2.51D-11 6.51D-07. 3 vectors produced by pass 7 Test12= 7.67D-15 1.28D-09 XBig12= 1.08D-13 2.83D-08. 3 vectors produced by pass 8 Test12= 7.67D-15 1.28D-09 XBig12= 4.34D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 506 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.486 -0.112 91.870 -0.243 0.951 86.137 98.147 -0.067 97.709 -0.124 -0.211 98.285 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT1195.800S Mon Sep 9 16:56:09 2024 -14.50489 -10.34048 -10.33753 -10.33720 -10.29055 -10.28987 -10.24208 -10.24182 -6.79233 -1.06491 -0.88720 -0.86639 -0.79251 -0.75535 -0.73899 -0.66640 -0.65588 -0.60644 -0.58913 -0.57231 -0.53886 -0.53015 -0.50799 -0.50183 -0.47642 -0.46070 -0.45072 -0.44275 -0.41761 -0.40780 -0.40583 -0.40382 -0.37897 -0.33025 -0.32766 0.12137 0.14199 0.15003 0.15942 0.17974 0.18793 0.19352 0.19745 0.20247 0.20863 0.22076 0.22553 0.22782 0.24540 0.24884 0.25858 0.26338 0.28046 0.30436 0.30655 0.31789 0.32894 0.34447 0.35700 0.36834 0.40597 0.46931 0.48572 0.49912 0.50690 0.51543 0.52653 0.53310 0.55120 0.59266 0.60555 0.63546 0.64208 0.66841 0.68058 0.69784 0.70370 0.70923 0.71668 0.72621 0.72933 0.73880 0.74180 0.74931 0.75128 0.75985 0.76662 0.77141 0.77513 0.78705 0.78776 0.80211 0.81152 0.81839 0.82845 0.83282 0.83769 0.84791 0.86511 0.88815 0.90923 0.94500 0.99616 1.02000 1.03921 1.06834 1.11022 1.14037 1.15747 1.22298 1.24020 1.25782 1.32635 1.34974 1.36352 1.39281 1.41302 1.41668 1.46606 1.48819 1.50686 1.50973 1.57502 1.58808 1.60228 1.62040 1.64708 1.69564 1.70960 1.71307 1.75488 1.79411 1.81821 1.83099 1.84247 1.85568 1.85627 1.88071 1.88569 1.89282 1.89779 1.90475 1.93251 1.93710 1.94107 1.94932 1.96428 1.97410 1.97926 1.98201 1.99734 2.00946 2.02198 2.04125 2.04783 2.05512 2.05524 2.08262 2.10803 2.12591 2.13273 2.16228 2.18124 2.20625 2.25287 2.26923 2.28114 2.31570 2.31833 2.39150 2.41111 2.44427 2.45626 2.48466 2.50249 2.51373 2.52132 2.55505 2.58489 2.60859 2.63484 2.64615 2.68179 2.71266 2.72825 2.73750 2.79452 2.81291 2.82321 2.85156 2.85539 2.93404 2.97857 2.98273 2.99188 3.00421 3.02891 3.06596 3.09052 3.11278 3.13461 3.14719 3.18067 3.19550 3.21821 3.26767 1-A. Mulliken charges: 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 C C C C H H H H H H H H N C H H H B H C H H C H H 0.084652 -0.044334 -0.044835 0.080031 0.041432 0.035233 0.027486 0.027717 0.037689 0.027234 0.038268 0.028679 -0.411928 0.088303 0.072285 0.039151 0.062341 -0.056856 -0.118521 -0.060744 0.010939 0.023693 -0.015737 0.001293 0.026529 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 13 14 18 20 23 C C C C N C B C C 0.161317 0.011831 0.010116 0.155989 -0.411928 0.262080 -0.175377 -0.026112 0.012085 -0.00000 1.32038361e-01 -1.31211717e+00 -7.92130855e-01 9.54855890e+01 -1.11831270e-01 9.18695028e+01 -2.43416882e-01 9.50817057e-01 8.61367843e+01 -15.4031 -9.0004 -0.0005 -0.0004 0.0005 4.2758 104.6849 209.6445 253.8042 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 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AuxInfo=1/0/N:14,2,3,23,20,1,4,18,13/E:(2,3)(4,5)(6,7)/CRV:8.4,9.4/rA:25nCCCCHHHHHHHHN4CHHHB4HCHHCHH/rB:s1;;s3;s1;s1;s2;s3;s4;s3;s4;s2;s1s4;s13;s14;s14;s14;s13;s18;s3s18;s20;s20;s2s18;s23;s23;/rC:-1.2098,-.3649,-.8822;-1.218,-1.7653,-.2884;1.6957,.8792,-.8353;.3471,1.5354,-.5764;-.6228,-.3704,-1.8125;-2.204,.0503,-1.1154;-1.9401,-1.8158,.5445;1.6104,.1656,-1.6732;-.1618,1.9295,-1.472;2.438,1.6341,-1.1412;.4769,2.3692,.13;-1.5505,-2.4996,-1.0404;-.5038,.515,.0945;-1.4654,1.1357,1.0158;-.9202,1.6436,1.8207;-2.1045,1.8589,.4821;-2.0931,.3582,1.4681;.6035,-.5335,.9081;.3077,-.4592,2.0976;2.0177,.1436,.4709;2.3835,.8713,1.216;2.8204,-.5975,.3292;.212,-1.9601,.2214;.8698,-2.1973,-.6355;.2837,-2.8083,.9188; chk=91_H.chk Mem=12000MB NProc=8 #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 12 12 12 12 1 1 1 1 1 1 1 1 14 12 1 1 1 11 1 12 1 1 12 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 0 0 0 0 1 1 1 1 1 1 1 1 2 0 1 1 1 3 1 0 1 1 0 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "91_H.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 564 A 503 A 503 731 564 35 35 495.0163710827 25 25 25 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 -0.0214047944 0.000000 1.521092 0.000000 3.161051 3.972735 0.000000 2.475613 3.664312 1.522008 0.000000 1.099947 2.150028 2.809302 2.469968 0.000000 1.102404 2.225409 3.996731 3.000704 1.778550 0.000000 2.161985 1.103522 4.731467 4.209356 3.062656 2.511447 0.000000 2.976631 3.694027 1.103888 2.162199 2.300826 3.856695 4.631454 0.000000 2.590484 4.020961 2.226850 1.102847 2.370292 2.798119 4.610475 2.508441 0.000000 4.167628 5.064490 1.101912 2.168054 3.719819 4.904814 5.823307 1.767574 2.637316 0.000000 3.368222 4.487962 2.153516 1.100509 3.533858 3.757058 4.850581 3.064673 1.779768 2.449960 0.000000 2.167441 1.102318 4.690011 4.482976 2.447433 2.633379 1.769519 4.182653 4.661724 5.744973 5.402303 0.000000 1.492253 2.420049 2.415600 1.488394 2.105890 2.137912 2.774615 2.777853 2.138146 3.381269 2.097829 3.386934 0.000000 2.433080 3.190306 3.672260 2.445442 3.313251 2.503114 3.026395 4.199088 2.918691 4.487468 2.465482 4.177369 1.469292 0.000000 3.379955 4.019681 3.805540 2.713685 4.164719 3.578745 3.825791 4.560243 3.390994 4.477751 2.310145 5.074354 2.104029 1.096853 0.000000 2.758108 3.809718 4.139682 2.689842 3.525648 2.415112 3.678891 4.616536 2.756373 4.829008 2.654742 4.649820 2.125637 1.102778 1.800154 0.000000 2.612951 2.891478 4.464646 3.394219 3.668122 2.604136 2.367069 4.860151 3.852713 5.382117 3.526969 3.841104 2.106543 1.096862 1.775478 1.795599 0.000000 2.553760 2.503352 2.495654 2.559313 2.988606 3.509627 2.871662 2.857546 3.509558 3.501867 3.007887 3.507313 1.728424 2.660549 2.809760 3.638422 2.894984 0.000000 3.345332 3.118780 3.510050 3.336287 4.020270 4.109950 3.050416 4.038156 4.320731 4.405659 3.449673 4.178836 2.370682 2.618792 2.450801 3.715076 2.613142 1.228053 0.000000 3.536424 3.832816 1.533260 2.413488 3.528488 4.510879 4.416932 2.182537 3.422612 2.235313 2.728308 4.690648 2.576333 3.662443 3.564210 4.464809 4.235545 1.627783 2.435996 0.000000 4.340793 4.710191 2.163545 2.792966 4.444248 5.211007 5.134703 3.072988 3.850097 2.478078 2.656714 5.650673 3.117832 3.863154 3.446229 4.653524 4.512985 2.288406 2.618526 1.103896 0.000000 4.214727 4.248998 2.191241 3.389175 4.061272 5.267935 4.918637 2.460938 4.303857 2.699616 3.785872 4.959642 3.513209 4.673680 4.608574 5.505525 5.133529 2.292072 3.075708 1.101590 1.770477 0.000000 2.405014 1.530659 3.373373 3.587933 2.713011 3.415547 2.181059 3.172278 4.258665 4.441747 4.338352 2.233698 2.579667 3.609577 4.102037 4.474208 3.498996 1.630903 2.404603 2.783578 3.704245 2.944790 0.000000 2.782682 2.160138 3.191727 3.769610 2.636432 3.838060 3.071423 2.684915 4.335284 4.170632 4.646874 2.472470 3.126721 4.391938 4.897939 5.152461 4.442420 2.285060 3.287356 2.832232 3.890455 2.700888 1.105934 0.000000 3.382963 2.191002 4.320719 4.594313 3.771572 4.300982 2.463853 4.162050 5.325538 5.349655 5.240829 2.701438 3.513435 4.315600 4.699241 5.260864 3.997308 2.297172 2.628407 3.452725 4.247027 3.416144 1.100463 1.769877 0.000000 C7H16BN 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 0 108.89260000000002 AuxInfo=1/0/N:14,2,3,23,20,1,4,18,13/E:(2,3)(4,5)(6,7)/CRV:8.4,9.4/rA:25nCCCCHHHHHHHHN4CHHHB4HCHHCHH/rB:s1;;s3;s1;s1;s2;s3;s4;s3;s4;s2;s1s4;s13;s14;s14;s14;s13;s18;s3s18;s20;s20;s2s18;s23;s23;/rC:1.1252,-.4824,-.9551;2.0485,.5759,-.3709;-1.9036,.3946,-.7324;-1.2665,-.9753,-.5485;.6306,-.0762,-1.8497;1.6177,-1.4256,-1.2432;2.6782,.1307,.4184;-1.4258,.9194,-1.578;-1.1673,-1.5734,-1.4697;-2.9699,.2911,-.9903;-1.8611,-1.5606,.1692;2.7342,.9573,-1.1451;.0698,-.7471,.066;.4629,-1.8659,.9336;-.2408,-1.9392,1.7717;.4715,-2.8125,.3679;1.4623,-1.677,1.3441;-.0801,.7387,.9364;.1588,.4554,2.1072;-1.6221,1.1251,.586;-2.3296,.77,1.3553;-1.7783,2.211,.4869;1.0933,1.6158,.2199;.6946,2.2436,-.5987;1.6098,2.2945,.9153; 2.1564842 1.7000015 1.3074297 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= 563 563 563 563 563 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -355.847083561044 -356.028241034195 -0.181157473151 -356.028931950194 -0.000690916000 -356.029327178261 -0.000395228067 -356.029369146103 -0.000041967841 -356.029374001563 -0.000004855460 -356.029374173031 -0.000000171468 -356.029374190784 -0.000000017753 -356.029374192489 -0.000000001705 -356.029374192595 -0.000000000106 -356.029374192615 -0.000000000020 -356.029374193 11 3.537640786588e+02 -1.814359404867e+03 6.095709857277e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572217698 LenY= 1571899038 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. PT1836.800S Mon Sep 9 17:00:05 2024 -14.49601 -10.32439 -10.32370 -10.32325 -10.27777 -10.27709 -10.23054 -10.23028 -6.78185 -1.07091 -0.89299 -0.87255 -0.79882 -0.76189 -0.74533 -0.67202 -0.66132 -0.60653 -0.58957 -0.57239 -0.53914 -0.53076 -0.50880 -0.50257 -0.47847 -0.46022 -0.45079 -0.44144 -0.41771 -0.40855 -0.40628 -0.40480 -0.37944 -0.33241 -0.33034 0.10003 0.11850 0.12426 0.13302 0.14809 0.15524 0.15741 0.16441 0.17022 0.17247 0.18588 0.18889 0.19578 0.20514 0.21093 0.22595 0.22756 0.23405 0.23779 0.25972 0.27013 0.27311 0.27865 0.28446 0.29549 0.29962 0.30670 0.32134 0.33724 0.34405 0.34706 0.35717 0.37025 0.37830 0.38965 0.40521 0.40646 0.42230 0.43836 0.44494 0.45449 0.45749 0.47013 0.47376 0.47933 0.48552 0.48736 0.49363 0.49982 0.50838 0.51021 0.51499 0.51633 0.51776 0.52230 0.53089 0.53705 0.54245 0.55602 0.55977 0.56536 0.57533 0.57990 0.58599 0.59057 0.60342 0.62378 0.62959 0.64824 0.66321 0.70526 0.71005 0.72561 0.73838 0.75274 0.76291 0.78232 0.80415 0.82448 0.84110 0.85260 0.85678 0.87651 0.89166 0.89776 0.90362 0.91223 0.92841 0.93773 0.94634 0.95074 0.96333 0.96631 0.97544 0.99094 1.00020 1.00960 1.02904 1.03879 1.05836 1.06587 1.07159 1.08454 1.09813 1.11235 1.12525 1.13706 1.15383 1.15447 1.16699 1.17349 1.18482 1.19383 1.20669 1.21390 1.22508 1.23610 1.24504 1.25188 1.26005 1.26792 1.27744 1.29697 1.30534 1.31297 1.31379 1.32635 1.34427 1.35237 1.36661 1.36870 1.37887 1.39257 1.41553 1.41855 1.42711 1.43523 1.43982 1.44917 1.46684 1.47346 1.48859 1.49764 1.50573 1.51993 1.53031 1.54672 1.55059 1.55237 1.58065 1.58573 1.58767 1.59962 1.61180 1.62318 1.63061 1.64037 1.65809 1.66931 1.69266 1.70388 1.71485 1.73883 1.74651 1.75284 1.78062 1.78829 1.79642 1.80530 1.81876 1.82929 1.84398 1.87040 1.88129 1.89969 1.92706 1.95183 1.98133 1.99680 2.00553 2.03590 2.03684 2.05528 2.08602 2.10734 2.13058 2.14942 2.16682 2.18346 2.20813 2.23639 2.25141 2.29964 2.32204 2.33915 2.34352 2.36213 2.39324 2.41372 2.43893 2.44380 2.45306 2.47075 2.50333 2.52246 2.52851 2.57542 2.58923 2.60366 2.62236 2.63054 2.65378 2.66194 2.67232 2.68734 2.70643 2.72565 2.73694 2.74725 2.75888 2.77013 2.80392 2.82269 2.82712 2.84046 2.84634 2.85599 2.86347 2.87866 2.89083 2.90380 2.91818 2.93510 2.95093 2.96629 2.99658 3.01693 3.02661 3.03246 3.03785 3.05908 3.06881 3.07946 3.09842 3.10897 3.11285 3.12933 3.13998 3.16084 3.18061 3.18375 3.21022 3.21833 3.22704 3.23647 3.24571 3.26087 3.26745 3.27926 3.28440 3.30128 3.30865 3.31231 3.32998 3.33436 3.33922 3.34361 3.36537 3.37716 3.40059 3.40452 3.41877 3.43192 3.43667 3.45090 3.46727 3.47855 3.49766 3.50984 3.52725 3.53390 3.55038 3.55311 3.56994 3.58908 3.59633 3.60012 3.61554 3.64087 3.64354 3.65467 3.67550 3.67992 3.68610 3.68716 3.70071 3.71171 3.71406 3.73390 3.74421 3.75099 3.75481 3.76194 3.78934 3.79281 3.81560 3.82468 3.83503 3.84102 3.85362 3.85728 3.87906 3.88840 3.90357 3.91261 3.93465 3.94950 3.95856 3.96891 3.98728 3.99189 4.00655 4.02027 4.02779 4.03528 4.06004 4.06697 4.08528 4.08960 4.10221 4.10442 4.10894 4.11646 4.12888 4.14247 4.15616 4.17706 4.18466 4.19731 4.20053 4.21730 4.22540 4.22652 4.23623 4.25344 4.26496 4.27117 4.28282 4.29702 4.31716 4.31967 4.33863 4.34795 4.35094 4.35842 4.37453 4.38666 4.39239 4.40571 4.42011 4.42556 4.43935 4.44485 4.46287 4.47478 4.49470 4.50649 4.51453 4.53701 4.53897 4.55538 4.56786 4.57201 4.60037 4.62063 4.64788 4.65952 4.67620 4.68839 4.69594 4.70250 4.71466 4.73946 4.75272 4.77965 4.78404 4.80700 4.82280 4.82765 4.84528 4.85994 4.86890 4.89791 4.92675 4.94155 4.95276 4.96111 4.97841 4.99195 5.01364 5.01798 5.03301 5.04714 5.05412 5.06012 5.06576 5.10234 5.12166 5.12969 5.15198 5.17833 5.18493 5.20493 5.22241 5.24602 5.25376 5.27724 5.29694 5.31255 5.32641 5.36197 5.37071 5.39435 5.42903 5.45089 5.45631 5.46125 5.47063 5.50131 5.51667 5.52407 5.54342 5.54595 5.56423 5.58882 5.59906 5.61565 5.63454 5.64876 5.65708 5.68544 5.69262 5.70336 5.71504 5.72771 5.75300 5.78767 5.79593 5.80093 5.82405 5.85148 5.86065 5.89949 5.93369 5.99711 6.06904 6.14221 6.19852 6.32033 15.66963 23.40398 23.49339 23.53407 23.54866 23.59565 23.66723 23.90151 33.17081 1-A. Mulliken charges: 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 C C C C H H H H H H H H N C H H H B H C H H C H H -0.132124 -0.112096 -0.128461 -0.122753 0.092383 0.088643 0.063585 0.071367 0.090843 0.070838 0.088184 0.065787 0.142257 -0.208868 0.106759 0.098988 0.112110 -0.127621 -0.016054 -0.247602 0.063811 0.065445 -0.256176 0.063437 0.067318 -0.00000 0.3129 -3.2242 -1.9545 3.7833 -58.6509 -57.9764 -60.8572 0.0347 0.2497 -2.3291 0.5106 1.1851 -1.6957 0.0347 0.2497 -2.3291 1.5640 -15.7783 -14.2679 0.1895 -7.8851 -1.7611 1.4216 -6.8664 -0.8400 0.4917 -743.6535 -559.9844 -331.5010 5.8505 4.7901 -5.6194 -5.2238 -2.4828 -13.4148 -220.3853 -173.9739 -142.1133 -4.9159 1.4959 2.0901 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-NODO01 CECILIA 2024-09-09T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-356.0293742 RMSD=5.120e-09 Dipole=-0.9431119,0.898189,-0.7206521 Quadrupole=0.4061299,0.7187724,-1.1249022,-0.1774003,-1.3380823,1.2219504 PG=C01 [X(C7H16B1N1)] 0 -1.2097901372 -0.364923039 -0.8822445883 0 -1.218028206 -1.7652905241 -0.2884237324 0 1.6957476378 0.8792192094 -0.8353281342 0 0.3470853343 1.5354138944 -0.5764336719 0 -0.6228178122 -0.3704320289 -1.8124686146 0 -2.2040400838 0.0503081332 -1.1153634393 0 -1.9401122227 -1.8158335312 0.5445237468 0 1.610353395 0.1656254745 -1.6732186175 0 -0.1617760745 1.9295232346 -1.4719832343 0 2.4379722812 1.6340550769 -1.1411653764 0 0.4768611354 2.3692058063 0.1300145089 0 -1.5504679227 -2.4995746301 -1.0403654702 0 -0.5037717992 0.5150249381 0.0945095837 0 -1.4654187423 1.1357114351 1.0158146686 0 -0.920213835 1.643619107 1.8207166878 0 -2.1044578149 1.8588552599 0.482137177 0 -2.093148897 0.3582307178 1.4681251363 0 0.6035130643 -0.5335495183 0.9080590958 0 0.3076785095 -0.4592425695 2.0976281081 0 2.0177185308 0.143614818 0.4708517029 0 2.3834771796 0.8713381158 1.215986283 0 2.8203707911 -0.5974593021 0.3292234421 0 0.2120414312 -1.9600923369 0.2213505698 0 0.8698215727 -2.1973089648 -0.6354705836 0 0.2837305043 -2.8083296261 0.9187548519