Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 26-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 34 34 74 75 359 (5D, 7F) def2SVP 96 96 C1[X(C13H13BN3O4)] C1[X(C13H13BN3O4)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprintgfinput 272.9677999999999 0 2 AuxInfo=1/0/N:3,2,4,1,5,29,31,13,12,14,27,28,6,34,33;15,23,18,20,22,21/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1,15.1;1.3,3.3,4.3,5.1/rA:34nC3C3C3C3C3NHHHHHC3C3BC3HHC3HC3OO1CHHHN2N2C3HC3HO1O1/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;;s15;s15;s15;s18;s18;s20;s20;s21;s23;s23;s23;s13s14;s12s14;s13;s29;s12;s31;s31;s29;/rC:-3.0694,-1.1148,-.5818;-4.4378,-.9381,-.4732;-4.9296,.0531,.376;-4.029,.8386,1.0958;-2.6713,.6169,.946;-2.2142,-.3429,.1172;-6.005,.2099,.4784;-2.5977,-1.8734,-1.2098;-5.1075,-1.5775,-1.0485;-4.372,1.6199,1.7741;-1.8955,1.175,1.4742;.9859,-1.8532,-.1589;1.221,-.7852,.866;-.7021,-.5263,-.0587;-.3895,.8122,-1.6608;-.9515,1.6321,-1.2043;-.9135,.212,-2.41;.9786,.9729,-1.785;1.5844,.2979,-2.3925;1.7484,1.9234,-.9724;.9644,2.7837,-.2988;2.9545,1.9362,-.896;1.6247,3.6383,.6129;2.3855,4.249,.1055;.8523,4.2823,1.0492;2.1178,3.0556,1.4052;.185,-.0151,.9944;-.2084,-1.7691,-.6618;2.394,-.6019,1.772;2.394,.4053,2.2592;1.9345,-2.8715,-.6965;1.4046,-3.6448,-1.3084;3.1274,-2.8652,-.5604;3.2182,-1.4378,2.0217; /usr/local/CompChem/Gaussian/g16/g16 Output=4_TS_COOMe.log chk=4_TS_COOMe.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=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=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=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 1/5=1,11=1,18=20,26=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 27 28 29 30 31 32 33 34 12 12 12 12 12 14 1 1 1 1 1 12 12 11 12 1 1 12 1 12 16 16 12 1 1 1 14 14 12 1 12 1 16 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 15.9949146 0 0 0 0 0 2 1 1 1 1 1 0 0 3 0 1 1 0 1 0 0 0 0 1 1 1 2 2 0 1 0 1 0 0 -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 -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 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 14 14 14 15 15 15 18 18 20 20 21 23 23 23 29 29 31 31 2 6 8 3 9 4 7 5 10 6 11 14 13 28 31 27 29 15 27 28 16 17 18 19 20 21 22 23 24 25 26 30 34 32 33 1.3841 1.3475 1.0919 1.3948 1.0901 1.395 1.0915 1.3838 1.0901 1.348 1.092 1.5333 1.4987 1.2986 1.4919 1.2972 1.4935 2.111 1.4688 1.467 1.0938 1.0937 1.3831 1.0916 1.4685 1.3448 1.2086 1.4134 1.0997 1.0962 1.1003 1.1189 1.2001 1.1195 1.2006 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 28 12 12 27 6 6 6 15 15 27 14 14 14 16 16 17 15 15 19 18 18 21 20 21 21 21 24 24 25 13 12 13 13 30 12 12 32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 20 20 20 21 23 23 23 23 23 23 27 28 29 29 29 31 31 31 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 14 14 28 31 31 27 29 29 15 27 28 27 28 28 16 17 18 17 18 18 19 20 20 21 22 22 23 24 25 26 25 26 26 14 14 30 34 34 32 33 33 120.9052 124.1233 114.9676 119.1522 119.4117 121.4357 119.1181 120.4343 120.4473 119.1675 121.4317 119.4007 120.8869 124.249 114.8621 120.7691 119.8601 119.3469 111.2806 129.2737 119.3041 111.438 128.719 119.6239 99.0477 118.1511 118.7074 103.5352 100.0945 112.7295 94.7282 95.797 106.7578 116.8121 117.2948 118.4385 121.8067 122.9605 114.662 112.6842 124.3993 122.9127 115.9501 111.1862 106.4305 110.7082 110.1741 108.4422 109.8959 101.8131 101.8378 112.0002 125.4609 122.44 111.5629 125.9705 122.3955 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D72 D73 D74 D75 D76 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 28 28 31 31 13 31 13 13 28 28 12 29 12 12 27 27 6 6 6 27 27 27 28 28 28 6 15 28 6 15 27 14 14 16 16 17 17 15 15 19 19 18 22 20 20 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 20 20 21 21 21 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 14 14 14 14 14 14 13 13 13 13 28 28 31 31 31 31 27 27 29 29 29 29 15 15 15 15 15 15 15 15 15 27 27 27 28 28 28 18 18 18 18 18 18 20 20 20 20 21 21 23 23 23 3 9 3 9 5 14 5 14 4 7 4 7 5 10 5 10 6 11 6 11 1 14 1 14 15 27 28 15 27 28 27 29 27 29 14 14 32 33 32 33 14 14 30 34 30 34 16 17 18 16 17 18 16 17 18 13 13 13 12 12 12 19 20 19 20 19 20 21 22 21 22 23 23 24 25 26 -0.1348 -179.8948 179.1058 -0.6542 0.3582 -177.8504 -178.9484 2.843 -0.134 -179.9418 179.621 -0.1868 0.1837 -179.6576 179.9915 0.1501 0.0325 -179.4163 179.8772 0.4284 -0.3061 177.9115 179.1917 -2.5906 89.0096 -160.2585 -17.822 -89.2246 21.5073 163.9439 -1.0328 173.4858 174.5393 -10.9421 6.2896 -169.7805 169.3886 -13.6332 -15.3434 161.6347 -4.8306 -179.9123 167.015 -16.5429 -18.8556 157.5864 48.1107 -69.4915 168.4718 -73.876 168.5217 46.4851 169.6031 52.0009 -70.0358 153.6427 -98.1616 9.0741 -154.0325 99.7306 -9.679 87.2164 -83.654 -168.1727 20.9569 -19.2248 169.9047 -12.0329 167.2708 176.4999 -4.1965 173.6367 -5.6789 58.5534 178.5481 -62.0596 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 380 A 359 A 616 380 1627.2142619289 34 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. saddle point Step number 4 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03762 0.00118 0.00225 0.00288 0.00324 0.00469 0.00555 0.01013 0.01321 0.01388 0.01650 0.01752 0.01789 0.01926 0.02259 0.02299 0.02511 0.02527 0.02572 0.02751 0.03084 0.03153 0.03289 0.03615 0.03740 0.05067 0.05474 0.06279 0.06854 0.07409 0.07541 0.07562 0.07769 0.08241 0.08420 0.09233 0.09478 0.10833 0.11190 0.11270 0.12050 0.12391 0.12641 0.13324 0.13431 0.14426 0.15324 0.17505 0.17752 0.18867 0.19008 0.19112 0.19119 0.19809 0.20646 0.20796 0.20972 0.21319 0.21575 0.21913 0.25122 0.25776 0.26602 0.27407 0.28080 0.29908 0.30572 0.30708 0.31648 0.32695 0.33800 0.34394 0.34572 0.35429 0.35930 0.36166 0.36766 0.36887 0.36901 0.36969 0.37127 0.37170 0.40228 0.41034 0.44822 0.44856 0.47365 0.49109 0.50765 0.52097 0.55649 0.56588 0.65609 0.90405 0.93603 0.94680 1.796153573e-10 0.00000000e+00 Linear search 1 2 0.00020096 0.00000002 0.00000001 0.00000000 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 R28 R29 R30 R31 R32 R33 R34 R35 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 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 D72 D73 D74 D75 D76 2.61528 2.54722 2.06344 2.63596 2.06000 2.63656 2.06268 2.61450 2.05997 2.54851 2.06364 2.89175 2.82898 2.45822 2.81759 2.45523 2.82118 4.04485 2.76808 2.76335 2.06592 2.06566 2.59914 2.06288 2.77933 2.53995 2.28265 2.67158 2.07783 2.07147 2.07918 2.11431 2.26816 2.11569 2.26935 2.11002 2.16684 2.00626 2.07981 2.08393 2.11945 2.07901 2.10206 2.10211 2.08011 2.11923 2.08385 2.10964 2.16940 2.00412 2.10778 2.09209 2.08300 1.94163 2.25771 2.08131 1.94448 2.24757 2.08751 1.71556 2.06949 2.07938 1.79957 1.73110 1.97464 1.62706 1.65522 1.85817 2.04644 2.05467 2.07622 2.12768 2.14420 2.00123 1.96670 2.16996 2.14643 2.02375 1.94047 1.85746 1.93083 1.92310 1.89396 1.91810 1.77459 1.77533 1.95438 2.19077 2.13640 1.94656 2.19981 2.13557 -0.00230 -3.13974 3.12584 -0.01160 0.00581 -3.10854 -3.12350 0.04533 -0.00207 -3.14045 3.13528 -0.00310 0.00299 -3.13597 3.14137 0.00241 0.00040 -3.13221 3.13942 0.00681 -0.00485 3.10965 3.12858 -0.04012 1.55004 -2.81505 -0.28996 -1.56470 0.35339 2.87849 -0.01750 3.03082 3.04569 -0.18917 0.10401 -2.96812 2.95849 -0.23589 -0.26687 2.82194 -0.07923 -3.13722 2.91970 -0.28242 -0.32179 2.75929 0.81444 -1.24004 2.91175 -1.31521 2.91350 0.78210 2.93449 0.88001 -1.25139 2.71042 -1.70202 0.15021 -2.71707 1.73493 -0.16046 1.53248 -1.44891 -2.95648 0.34531 -0.30553 2.99626 -0.21721 2.90991 3.07395 -0.08212 3.02270 -0.10464 1.01175 3.10618 -1.09398 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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2.07981 2.08393 2.11945 2.07901 2.10206 2.10211 2.08011 2.11923 2.08385 2.10964 2.16940 2.00412 2.10778 2.09209 2.08300 1.94163 2.25771 2.08131 1.94448 2.24758 2.08750 1.71555 2.06950 2.07937 1.79954 1.73112 1.97465 1.62705 1.65523 1.85815 2.04645 2.05465 2.07623 2.12769 2.14418 2.00124 1.96669 2.16997 2.14643 2.02375 1.94047 1.85746 1.93085 1.92310 1.89396 1.91810 1.77459 1.77533 1.95437 2.19079 2.13639 1.94655 2.19982 2.13557 -0.00230 -3.13974 3.12584 -0.01160 0.00581 -3.10855 -3.12350 0.04532 -0.00207 -3.14045 3.13528 -0.00310 0.00299 -3.13597 3.14137 0.00241 0.00041 -3.13220 3.13942 0.00681 -0.00485 3.10965 3.12857 -0.04011 1.55006 -2.81506 -0.28994 -1.56469 0.35337 2.87849 -0.01749 3.03084 3.04572 -0.18913 0.10399 -2.96816 2.95855 -0.23581 -0.26678 2.82205 -0.07923 -3.13722 2.91973 -0.28238 -0.32174 2.75933 0.81467 -1.23982 2.91195 -1.31498 2.91371 0.78230 2.93471 0.88022 -1.25120 2.71042 -1.70204 0.15019 -2.71708 1.73493 -0.16044 1.53245 -1.44898 -2.95654 0.34521 -0.30556 2.99619 -0.21711 2.91002 3.07401 -0.08205 3.02277 -0.10458 1.01184 3.10627 -1.09389 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001077 0.000201 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.087848e-10 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 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 14 14 14 15 15 15 18 18 20 20 21 23 23 23 29 29 31 31 2 6 8 3 9 4 7 5 10 6 11 14 13 28 31 27 29 15 27 28 16 17 18 19 20 21 22 23 24 25 26 30 34 32 33 1.3839 1.3479 1.0919 1.3949 1.0901 1.3952 1.0915 1.3835 1.0901 1.3486 1.092 1.5302 1.497 1.3008 1.491 1.2993 1.4929 2.1404 1.4648 1.4623 1.0932 1.0931 1.3754 1.0916 1.4708 1.3441 1.2079 1.4137 1.0995 1.0962 1.1003 1.1188 1.2003 1.1196 1.2009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 28 12 12 27 6 6 6 15 15 27 14 14 14 16 16 17 15 15 19 18 18 21 20 21 21 21 24 24 25 13 12 13 13 30 12 12 32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 20 20 20 21 23 23 23 23 23 23 27 28 29 29 29 31 31 31 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 14 14 28 31 31 27 29 29 15 27 28 27 28 28 16 17 18 17 18 18 19 20 20 21 22 22 23 24 25 26 25 26 26 14 14 30 34 34 32 33 33 120.895 124.1509 114.9501 119.1641 119.4002 121.4353 119.1184 120.4394 120.442 119.1813 121.4228 119.3957 120.8732 124.2973 114.8276 120.767 119.868 119.3468 111.2473 129.3571 119.2502 111.4104 128.7762 119.6053 98.2944 118.5732 119.1394 103.1078 99.185 113.1386 93.2239 94.8374 106.4652 117.2524 117.7237 118.9586 121.9071 122.8537 114.6622 112.6836 124.3298 122.9812 115.9521 111.1809 106.4247 110.6285 110.1855 108.516 109.8992 101.6767 101.7189 111.9777 125.522 122.4065 111.5296 126.0401 122.3593 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D71 D72 D73 D74 D75 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 28 28 31 31 13 31 13 13 28 28 12 29 12 12 27 27 6 6 6 27 27 27 28 28 28 6 15 28 6 15 27 14 14 16 16 17 17 15 15 19 19 18 22 20 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 20 20 21 21 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 14 14 14 14 14 14 13 13 13 13 28 28 31 31 31 31 27 27 29 29 29 29 15 15 15 15 15 15 15 15 15 27 27 27 28 28 28 18 18 18 18 18 18 20 20 20 20 21 21 23 23 3 9 3 9 5 14 5 14 4 7 4 7 5 10 5 10 6 11 6 11 1 14 1 14 15 27 28 15 27 28 27 29 27 29 14 14 32 33 32 33 14 14 30 34 30 34 16 17 18 16 17 18 16 17 18 13 13 13 12 12 12 19 20 19 20 19 20 21 22 21 22 23 23 24 25 -0.1316 -179.8937 179.0974 -0.6647 0.3328 -178.1064 -178.9635 2.5973 -0.1186 -179.9347 179.6385 -0.1777 0.1713 -179.678 179.9875 0.1381 0.0232 -179.4625 179.8757 0.39 -0.2776 178.1696 179.2542 -2.2986 88.8105 -161.2906 -16.6133 -89.6509 20.248 164.9253 -1.0027 173.6535 174.5052 -10.8386 5.9594 -170.0606 169.5089 -13.5154 -15.2904 161.6853 -4.5398 -179.7496 167.2862 -16.1813 -18.437 158.0954 46.664 -71.049 166.8307 -75.3558 166.9311 44.8109 168.1337 50.4207 -71.6996 155.2956 -97.5185 8.6066 -155.6768 99.4042 -9.1937 87.8048 -83.0166 -169.3939 19.7848 -17.5056 171.6731 -12.445 166.7256 176.1241 -4.7053 173.1882 -5.9952 57.9688 177.9708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0263557992 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 0 0 0 0 0 0 0 0 272.9677999999999 AuxInfo=1/0/N:3,2,4,1,5,29,31,13,12,14,27,28,6,34,33;15,23,18,20,22,21/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1,15.1;1.3,3.3,4.3,5.1/rA:34nC3C3C3C3C3NHHHHHC3C3BC3HHC3HC3OO1CHHHN2N2C3HC3HO1O1/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;;s15;s15;s15;s18;s18;s20;s20;s21;s23;s23;s23;s13s14;s12s14;s13;s29;s12;s31;s31;s29;/rC:-3.0694,-1.1148,-.5818;-4.4378,-.9381,-.4732;-4.9296,.0531,.376;-4.029,.8386,1.0958;-2.6713,.6169,.946;-2.2142,-.3429,.1172;-6.005,.2099,.4784;-2.5977,-1.8734,-1.2098;-5.1075,-1.5775,-1.0485;-4.372,1.6199,1.7741;-1.8955,1.175,1.4742;.9859,-1.8532,-.1589;1.221,-.7852,.866;-.7021,-.5263,-.0587;-.3895,.8122,-1.6608;-.9515,1.632,-1.2043;-.9135,.212,-2.41;.9786,.9729,-1.785;1.5844,.2979,-2.3925;1.7484,1.9234,-.9724;.9644,2.7836,-.2988;2.9545,1.9362,-.896;1.6247,3.6383,.6129;2.3855,4.249,.1055;.8523,4.2823,1.0492;2.1178,3.0556,1.4052;.185,-.0151,.9944;-.2084,-1.7691,-.6618;2.394,-.6019,1.772;2.394,.4053,2.2592;1.9345,-2.8715,-.6965;1.4046,-3.6448,-1.3084;3.1274,-2.8652,-.5604;3.2182,-1.4378,2.0217; 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0.4239788 0.2395459 0.1877154 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= 377 377 377 377 377 MxSgAt= 34 MxSgA2= 34. 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= 377 377 377 377 377 MxSgAt= 34 MxSgA2= 34. 1 0.7885 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. 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. 10231 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= 102 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= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 99 vectors produced by pass 0 Test12= 4.24D-14 1.00D-09 XBig12= 2.56D-01 1.34D-01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 4.24D-14 1.00D-09 XBig12= 2.99D-02 4.48D-02. 99 vectors produced by pass 2 Test12= 4.24D-14 1.00D-09 XBig12= 1.24D-03 1.06D-02. 99 vectors produced by pass 3 Test12= 4.24D-14 1.00D-09 XBig12= 2.39D-05 7.22D-04. 99 vectors produced by pass 4 Test12= 4.24D-14 1.00D-09 XBig12= 3.89D-07 7.44D-05. 99 vectors produced by pass 5 Test12= 4.24D-14 1.00D-09 XBig12= 4.92D-09 5.61D-06. 99 vectors produced by pass 6 Test12= 4.24D-14 1.00D-09 XBig12= 4.52D-11 5.30D-07. 83 vectors produced by pass 7 Test12= 4.24D-14 1.00D-09 XBig12= 4.34D-13 4.67D-08. 34 vectors produced by pass 8 Test12= 4.24D-14 1.00D-09 XBig12= 4.15D-15 4.77D-09. 1 vectors produced by pass 9 Test12= 4.24D-14 1.00D-09 XBig12= 4.15D-16 1.04D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 811 with 105 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 292.469 -17.898 199.062 6.607 15.846 170.329 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 C C C C C N H H H H H C C B C H H C H C O O C H H H N N C H C H O O 13 13 13 13 13 14 1 1 1 1 1 13 13 11 13 1 1 13 1 13 17 17 13 1 1 1 14 14 13 1 13 1 17 17 0.01381 -0.01029 0.01408 -0.01031 0.01355 -0.03759 -0.00113 -0.00102 0.00048 0.00048 -0.00102 0.01970 0.01167 0.07360 -0.06020 0.00552 0.00573 0.08861 -0.00715 -0.03235 -0.00444 0.03880 -0.00079 0.00036 0.00001 0.00047 -0.00575 -0.01418 -0.00863 -0.00001 -0.01052 -0.00006 0.01421 0.00979 15.52909 -11.57121 15.83267 -11.58510 15.23226 -12.14552 -5.04296 -4.55838 2.15616 2.15317 -4.55018 22.14335 13.12120 105.56248 -67.67899 24.69242 25.62865 99.61656 -31.94295 -36.36461 2.68883 -23.51833 -0.89134 1.60831 0.04697 2.11473 -1.85924 -4.58255 -9.70297 -0.05518 -11.82657 -0.24659 -8.61442 -5.93214 5.54117 -4.12890 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26 27 28 29 30 31 32 33 34 6 6 6 6 6 7 1 1 1 1 1 6 6 5 6 1 1 6 1 6 8 8 6 1 1 1 7 7 6 1 6 1 8 8 0.000062182 0.000023783 0.000016997 -0.000044362 0.000018575 0.000021936 -0.000001724 -0.000031533 -0.000034394 0.000033805 0.000003456 0.000006135 -0.000035176 0.000032838 0.000031730 -0.000022114 -0.000066596 -0.000026107 0.000000591 0.000004710 0.000006890 -0.000010305 -0.000002243 -0.000002880 0.000006152 -0.000003311 -0.000002526 -0.000003288 0.000001287 -0.000001243 0.000009747 0.000003885 -0.000001697 0.000006896 -0.000015600 -0.000008811 -0.000009299 0.000034375 0.000018108 0.000711430 0.003146225 -0.003718378 -0.000697431 -0.003113905 0.003674593 -0.000007046 -0.000013172 0.000028102 0.000007512 0.000013203 -0.000013562 -0.000002376 0.000017401 0.000009464 0.000003744 -0.000001228 0.000002984 -0.000032130 0.000005805 0.000007787 -0.000007731 -0.000032221 -0.000036189 0.000025943 -0.000005906 -0.000010856 0.000026623 0.000020523 0.000020817 -0.000006955 -0.000003404 -0.000003026 -0.000001289 -0.000000575 -0.000001027 -0.000007675 -0.000000760 -0.000003594 0.000001232 -0.000039203 -0.000001216 0.000001900 0.000012229 0.000025366 -0.000017283 0.000001126 -0.000009603 0.000001337 -0.000000409 0.000000865 -0.000008563 0.000001627 -0.000004184 0.000000483 -0.000001684 0.000004558 0.000006089 0.000000473 0.000005244 0.000009083 -0.000009773 -0.000002281 0.003718378 0.000685636 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7887 0.7887 open 1 0 1 -992.115270134569 -992.115292788080 -0.000022653511 -992.115282459226 0.000010328854 -992.115284108769 -0.000001649544 -992.115284074126 0.000000034643 -992.115284251325 -0.000000177199 -992.115284253810 -0.000000002485 -992.115284255197 -0.000000001387 -992.115284255529 -0.000000000332 -992.115284255728 -0.000000000199 -992.115284255794 -0.000000000065 -992.115284255813 -0.000000000020 -992.115284255818 -0.000000000005 -992.115284255847 -0.000000000028 -992.115284256 14 0.7887 9.828806967114e+02 -5.568980058806e+03 1.965733247964e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572565834 LenY= 1572420993 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7887 (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 27 28 29 30 31 32 33 34 C C C C C N H H H H H C C B C H H C H C O O C H H H N N C H C H O O 13 13 13 13 13 14 1 1 1 1 1 13 13 11 13 1 1 13 1 13 17 17 13 1 1 1 14 14 13 1 13 1 17 17 0.01470 -0.01099 0.01508 -0.01099 0.01442 -0.03919 -0.00121 -0.00109 0.00051 0.00051 -0.00109 0.02159 0.01273 0.07130 -0.05554 0.00531 0.00541 0.08040 -0.00650 -0.02939 -0.00431 0.03497 -0.00068 0.00030 0.00001 0.00042 -0.00533 -0.01483 -0.00959 -0.00002 -0.01174 -0.00006 0.01597 0.01109 16.52172 -12.35349 16.95773 -12.35637 16.20668 -12.66132 -5.40544 -4.87514 2.29943 2.29610 -4.86163 24.26582 14.31137 102.27012 -62.44066 23.72144 24.16648 90.38568 -29.04410 -33.04284 2.61158 -21.19715 -0.76591 1.35306 0.04331 1.86988 -1.72157 -4.79081 -10.78175 -0.09219 -13.19804 -0.25803 -9.68115 -6.72463 5.89536 -4.40803 6.05094 -4.40906 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0.63798 0.65434 0.66148 0.67929 0.68164 0.69132 0.69564 0.71099 0.71295 0.72493 0.72671 0.72897 0.73110 0.73746 0.74288 0.74798 0.75362 0.76237 0.76450 0.77149 0.77584 0.77892 0.78579 0.78645 0.79382 0.79786 0.80829 0.82421 0.83039 0.83795 0.85156 0.87004 0.87984 0.89637 0.90029 0.90670 0.91879 0.93512 0.94260 0.97716 0.98193 0.99857 1.00352 1.02329 1.03254 1.04680 1.06586 1.07821 1.09603 1.10260 1.11652 1.12679 1.14481 1.15031 1.15679 1.16777 1.18229 1.19339 1.21346 1.22149 1.23222 1.23644 1.24564 1.24890 1.26635 1.27556 1.28414 1.28820 1.31316 1.33122 1.33825 1.34821 1.36102 1.36491 1.38404 1.39666 1.40422 1.40995 1.43331 1.44202 1.45956 1.46992 1.48511 1.52276 1.53078 1.54992 1.56332 1.57600 1.59174 1.59392 1.60608 1.62297 1.62637 1.64150 1.68320 1.68811 1.69025 1.69968 1.72796 1.76375 1.76905 1.77753 1.78511 1.79199 1.80184 1.80210 1.81231 1.82170 1.82358 1.83439 1.84133 1.84911 1.86466 1.88641 1.88935 1.89437 1.92072 1.93131 1.93297 1.94290 1.95417 1.96090 1.96953 1.97957 1.98496 1.99156 2.00216 2.00644 2.01056 2.01893 2.03712 2.04212 2.04856 2.06117 2.07618 2.10257 2.12778 2.13631 2.13790 2.15182 2.16016 2.16678 2.22925 2.24728 2.24990 2.26337 2.31580 2.32522 2.33524 2.34791 2.35110 2.36170 2.37108 2.38997 2.40327 2.40858 2.43025 2.44304 2.44619 2.45361 2.48110 2.49082 2.50528 2.56352 2.59002 2.60965 2.63375 2.64850 2.66471 2.67108 2.69526 2.69866 2.72072 2.73890 2.74231 2.74428 2.75295 2.75381 2.76521 2.78852 2.79911 2.80636 2.82218 2.83093 2.85918 2.86843 2.88539 2.89436 2.90639 2.91608 2.92721 2.95391 2.97160 2.97426 3.00073 3.00617 3.04138 3.05017 3.07715 3.09084 3.13148 3.17180 3.17514 3.23291 3.25925 3.26948 3.27602 3.30370 3.31563 3.34018 3.36555 3.44642 3.52252 3.56011 3.65634 3.70531 3.71219 3.73969 3.75088 3.78543 2-A. -5.50557927e+00 1.22043644e+00 2.25634248e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -13.9938 3.1020 0.0574 14.3336 -111.1429 -119.0690 -118.7828 10.6044 -3.1901 9.5690 5.1887 -2.7374 -2.4512 10.6044 -3.1901 9.5690 -260.7316 47.5850 -4.6055 -22.7639 33.9229 2.0926 -5.0783 10.6460 13.9668 -0.3653 -4082.9566 -2167.4260 -906.5564 154.9668 -56.0858 98.4104 49.1822 -25.6990 25.5992 -1231.4534 -936.6525 -530.5416 123.7419 15.1675 12.3141 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -992.1152843 0.788737 0. 0.750693 6.628E-9 1.07E-6 4.1346602,-2.4422038,-1.6924565,7.7929175,-2.1719473,7.1527347 C01 [X(C13H13B1N3O4)] -5.4833164 1.3166556 0.0321861 0.000000656 0.000000018 0.000000590 -0.000000268 -0.000000215 0.000000219 0.000000021 0.000000093 -0.000000425 -0.000000121 0.000000515 -0.000000691 0.000000341 0.000000128 -0.000000767 -0.000001939 -0.000000887 0.000000835 -0.000000057 0.000000192 -0.000000545 0.000000174 -0.000000638 0.000000918 0.000000116 -0.000000535 0.000000455 -0.000000226 0.000000862 -0.000001069 -0.000000256 0.000000682 -0.000000609 0.000000365 -0.000000310 0.000001608 0.000000393 0.000000789 0.000001189 0.000000693 0.000003651 -0.000001212 -0.000000389 -0.000004233 0.000001844 0.000001078 0.000001676 0.000000589 -0.000000393 0.000000524 -0.000001874 0.000000925 -0.000001503 -0.000001068 0.000000280 -0.000001837 0.000001112 -0.000000016 -0.000000553 -0.000001886 -0.000001629 -0.000001519 -0.000000445 0.000000138 -0.000000231 -0.000000169 0.000000265 -0.000000769 -0.000001818 -0.000000143 0.000000467 -0.000001760 -0.000000204 0.000000378 -0.000001837 -0.000000384 0.000001627 -0.000001060 0.000000055 0.000001225 0.000000051 0.000000748 -0.000000899 0.000000338 -0.000000127 0.000000344 -0.000000148 -0.000000197 0.000000994 0.000000202 0.000000190 -0.000000606 0.000001888 0.000000217 -0.000000500 0.000002079 0.000000030 -0.000000165 0.000002250 -0.000000334 0.000001237 0.000001210 272.9677999999999 AuxInfo=1/0/N:3,2,4,1,5,29,31,13,12,14,27,28,6,34,33;15,23,18,20,22,21/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1,15.1;1.3,3.3,4.3,5.1/rA:34nC3C3C3C3C3NHHHHHC3C3BC3HHC3HC3OO1CHHHN2N2C3HC3HO1O1/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;;s15;s15;s15;s18;s18;s20;s20;s21;s23;s23;s23;s13s14;s12s14;s13;s29;s12;s31;s31;s29;/rC:-3.065,-1.1062,-.5732;-4.4311,-.9102,-.4702;-4.9123,.0923,.3718;-4.0035,.8699,1.0902;-2.6486,.6293,.9466;-2.2015,-.3419,.1247;-5.9858,.2643,.4696;-2.6011,-1.8746,-1.1951;-5.1074,-1.5436,-1.0444;-4.3384,1.6597,1.7627;-1.8667,1.1802,1.4735;.993,-1.8696,-.1609;1.2389,-.7996,.8568;-.6944,-.5501,-.0399;-.3749,.7892,-1.6786;-.9573,1.5911,-1.2172;-.884,.1596,-2.4129;.9857,.9635,-1.7801;1.6104,.2941,-2.3745;1.7304,1.9266,-.9549;.9249,2.7839,-.3047;2.9337,1.9471,-.8506;1.5564,3.6429,.6239;2.3352,4.2487,.1387;.7712,4.2911,1.03;2.02,3.0626,1.4356;.202,-.029,.9948;-.2091,-1.7867,-.6511;2.4223,-.61,1.747;2.4224,.397,2.2346;1.9342,-2.8885,-.7078;1.3963,-3.6619,-1.3127;3.1289,-2.884,-.5863;3.2563,-1.4399,1.9846; Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 96 C1[X(C13H13BN3O4)] 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 0 0 0 0 0 0 0 0 272.9677999999999 AuxInfo=1/0/N:3,2,4,1,5,29,31,13,12,14,27,28,6,34,33;15,23,18,20,22,21/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1,15.1;1.3,3.3,4.3,5.1/rA:34nC3C3C3C3C3NHHHHHC3C3BC3HHC3HC3OO1CHHHN2N2C3HC3HO1O1/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;;s15;s15;s15;s18;s18;s20;s20;s21;s23;s23;s23;s13s14;s12s14;s13;s29;s12;s31;s31;s29;/rC:-3.065,-1.1062,-.5732;-4.4311,-.9102,-.4702;-4.9123,.0923,.3718;-4.0035,.8699,1.0902;-2.6486,.6293,.9466;-2.2015,-.3419,.1247;-5.9858,.2643,.4696;-2.6011,-1.8746,-1.1951;-5.1074,-1.5436,-1.0444;-4.3384,1.6597,1.7627;-1.8667,1.1802,1.4735;.993,-1.8696,-.1609;1.2389,-.7996,.8568;-.6944,-.5501,-.0399;-.3749,.7892,-1.6786;-.9573,1.5911,-1.2172;-.884,.1596,-2.4129;.9857,.9635,-1.7801;1.6104,.2941,-2.3745;1.7304,1.9266,-.9549;.9249,2.7839,-.3047;2.9337,1.9471,-.8506;1.5564,3.6429,.6239;2.3352,4.2487,.1387;.7712,4.2911,1.03;2.02,3.0626,1.4356;.202,-.029,.9948;-.2091,-1.7867,-.6511;2.4223,-.61,1.747;2.4224,.397,2.2346;1.9342,-2.8885,-.7078;1.3963,-3.6619,-1.3127;3.1289,-2.884,-.5863;3.2563,-1.4399,1.9846; 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 27 28 29 30 31 32 33 34 12 12 12 12 12 14 1 1 1 1 1 12 12 11 12 1 1 12 1 12 16 16 12 1 1 1 14 14 12 1 12 1 16 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 15.9949146 0 0 0 0 0 2 1 1 1 1 1 0 0 3 0 1 1 0 1 0 0 0 0 1 1 1 2 2 0 1 0 1 0 0 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 5.6000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "4_TS_COOMe.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 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 14 14 14 15 15 15 18 18 20 20 21 23 23 23 29 29 31 31 2 6 8 3 9 4 7 5 10 6 11 14 13 28 31 27 29 15 27 28 16 17 18 19 20 21 22 23 24 25 26 30 34 32 33 1.3839 1.3479 1.0919 1.3949 1.0901 1.3952 1.0915 1.3835 1.0901 1.3486 1.092 1.5302 1.497 1.3008 1.491 1.2993 1.4929 2.1404 1.4648 1.4623 1.0932 1.0931 1.3754 1.0916 1.4708 1.3441 1.2079 1.4137 1.0995 1.0962 1.1003 1.1188 1.2003 1.1196 1.2009 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 28 12 12 27 6 6 6 15 15 27 14 14 14 16 16 17 15 15 19 18 18 21 20 21 21 21 24 24 25 13 12 13 13 30 12 12 32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 20 20 20 21 23 23 23 23 23 23 27 28 29 29 29 31 31 31 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 14 14 28 31 31 27 29 29 15 27 28 27 28 28 16 17 18 17 18 18 19 20 20 21 22 22 23 24 25 26 25 26 26 14 14 30 34 34 32 33 33 120.895 124.1509 114.9501 119.1641 119.4002 121.4353 119.1184 120.4394 120.442 119.1813 121.4228 119.3957 120.8732 124.2973 114.8276 120.767 119.868 119.3468 111.2473 129.3571 119.2502 111.4104 128.7762 119.6053 98.2944 118.5732 119.1394 103.1078 99.185 113.1386 93.2239 94.8374 106.4652 117.2524 117.7237 118.9586 121.9071 122.8537 114.6622 112.6836 124.3298 122.9812 115.9521 111.1809 106.4247 110.6285 110.1855 108.516 109.8992 101.6767 101.7189 111.9777 125.522 122.4065 111.5296 126.0401 122.3593 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D72 D73 D74 D75 D76 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 28 28 31 31 13 31 13 13 28 28 12 29 12 12 27 27 6 6 6 27 27 27 28 28 28 6 15 28 6 15 27 14 14 16 16 17 17 15 15 19 19 18 22 20 20 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 20 20 21 21 21 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 14 14 14 14 14 14 13 13 13 13 28 28 31 31 31 31 27 27 29 29 29 29 15 15 15 15 15 15 15 15 15 27 27 27 28 28 28 18 18 18 18 18 18 20 20 20 20 21 21 23 23 23 3 9 3 9 5 14 5 14 4 7 4 7 5 10 5 10 6 11 6 11 1 14 1 14 15 27 28 15 27 28 27 29 27 29 14 14 32 33 32 33 14 14 30 34 30 34 16 17 18 16 17 18 16 17 18 13 13 13 12 12 12 19 20 19 20 19 20 21 22 21 22 23 23 24 25 26 -0.1316 -179.8937 179.0974 -0.6647 0.3328 -178.1064 -178.9635 2.5973 -0.1186 -179.9347 179.6385 -0.1777 0.1713 -179.678 179.9875 0.1381 0.0232 -179.4625 179.8757 0.39 -0.2776 178.1696 179.2542 -2.2986 88.8105 -161.2906 -16.6133 -89.6509 20.248 164.9253 -1.0027 173.6535 174.5052 -10.8386 5.9594 -170.0606 169.5089 -13.5154 -15.2904 161.6853 -4.5398 -179.7496 167.2862 -16.1813 -18.437 158.0954 46.664 -71.049 166.8307 -75.3558 166.9311 44.8109 168.1337 50.4207 -71.6996 155.2956 -97.5185 8.6066 -155.6768 99.4042 -9.1937 87.8048 -83.0166 -169.3939 19.7848 -17.5056 171.6731 -12.445 166.7256 176.1241 -4.7053 173.1882 -5.9952 57.9688 177.9708 -62.6803 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.03608 0.00100 0.00233 0.00286 0.00327 0.00482 0.00536 0.01025 0.01367 0.01385 0.01605 0.01749 0.01790 0.01925 0.02256 0.02341 0.02524 0.02558 0.02578 0.02751 0.03080 0.03147 0.03157 0.03612 0.03702 0.05041 0.05458 0.06204 0.06779 0.07334 0.07452 0.07566 0.07730 0.08252 0.08419 0.09032 0.09423 0.10830 0.11193 0.11260 0.12045 0.12379 0.12626 0.13321 0.13435 0.14201 0.15315 0.17689 0.17762 0.18825 0.19020 0.19107 0.19155 0.19887 0.20651 0.20863 0.20991 0.21329 0.21567 0.21985 0.25185 0.25795 0.26653 0.27496 0.28192 0.29916 0.30577 0.30725 0.32079 0.32750 0.33677 0.34416 0.34619 0.35404 0.36102 0.36340 0.36769 0.36893 0.36896 0.36966 0.37126 0.37171 0.40211 0.41304 0.44766 0.44839 0.48980 0.49211 0.50730 0.51968 0.55536 0.55680 0.65024 0.90848 0.93418 0.94543 R18 D67 D66 D59 D64 1 -0.80173 -0.16833 -0.16734 0.16126 0.15815 D56 D65 A31 D29 R23 Angle between quadratic step and forces= 81.86 degrees. 1 2 0.00022817 0.00000002 0.00000001 0.00000000 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 R28 R29 R30 R31 R32 R33 R34 R35 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 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 D72 D73 D74 D75 D76 2.61528 2.54722 2.06344 2.63596 2.06000 2.63656 2.06268 2.61450 2.05997 2.54851 2.06364 2.89175 2.82898 2.45822 2.81759 2.45523 2.82118 4.04485 2.76808 2.76335 2.06592 2.06566 2.59914 2.06288 2.77933 2.53995 2.28265 2.67158 2.07783 2.07147 2.07918 2.11431 2.26816 2.11569 2.26935 2.11002 2.16684 2.00626 2.07981 2.08393 2.11945 2.07901 2.10206 2.10211 2.08011 2.11923 2.08385 2.10964 2.16940 2.00412 2.10778 2.09209 2.08300 1.94163 2.25771 2.08131 1.94448 2.24757 2.08751 1.71556 2.06949 2.07938 1.79957 1.73110 1.97464 1.62706 1.65522 1.85817 2.04644 2.05467 2.07622 2.12768 2.14420 2.00123 1.96670 2.16996 2.14643 2.02375 1.94047 1.85746 1.93083 1.92310 1.89396 1.91810 1.77459 1.77533 1.95438 2.19077 2.13640 1.94656 2.19981 2.13557 -0.00230 -3.13974 3.12584 -0.01160 0.00581 -3.10854 -3.12350 0.04533 -0.00207 -3.14045 3.13528 -0.00310 0.00299 -3.13597 3.14137 0.00241 0.00040 -3.13221 3.13942 0.00681 -0.00485 3.10965 3.12858 -0.04012 1.55004 -2.81505 -0.28996 -1.56470 0.35339 2.87849 -0.01750 3.03082 3.04569 -0.18917 0.10401 -2.96812 2.95849 -0.23589 -0.26687 2.82194 -0.07923 -3.13722 2.91970 -0.28242 -0.32179 2.75929 0.81444 -1.24004 2.91175 -1.31521 2.91350 0.78210 2.93449 0.88001 -1.25139 2.71042 -1.70202 0.15021 -2.71707 1.73493 -0.16046 1.53248 -1.44891 -2.95648 0.34531 -0.30553 2.99626 -0.21721 2.90991 3.07395 -0.08212 3.02270 -0.10464 1.01175 3.10618 -1.09398 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00009 -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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00003 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00003 0.00004 -0.00002 -0.00004 0.00007 0.00008 0.00009 0.00011 0.00001 0.00001 0.00004 0.00004 0.00005 0.00005 0.00024 0.00023 0.00022 0.00024 0.00023 0.00022 0.00024 0.00023 0.00021 0.00000 -0.00003 -0.00002 -0.00000 0.00000 0.00003 -0.00003 -0.00008 -0.00006 -0.00011 -0.00003 -0.00008 0.00013 0.00014 0.00008 0.00009 0.00008 0.00006 0.00013 0.00012 0.00012 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00009 -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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00003 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00003 0.00004 -0.00002 -0.00004 0.00007 0.00008 0.00009 0.00011 0.00001 0.00001 0.00004 0.00004 0.00005 0.00005 0.00024 0.00023 0.00022 0.00024 0.00023 0.00022 0.00024 0.00023 0.00021 0.00000 -0.00003 -0.00002 -0.00000 0.00000 0.00003 -0.00003 -0.00008 -0.00006 -0.00011 -0.00003 -0.00008 0.00013 0.00014 0.00008 0.00009 0.00008 0.00006 0.00013 0.00012 0.00012 2.61528 2.54722 2.06344 2.63596 2.06000 2.63656 2.06268 2.61450 2.05997 2.54851 2.06364 2.89175 2.82898 2.45822 2.81759 2.45524 2.82118 4.04494 2.76807 2.76335 2.06592 2.06566 2.59913 2.06288 2.77933 2.53995 2.28265 2.67158 2.07783 2.07147 2.07918 2.11432 2.26816 2.11569 2.26935 2.11001 2.16684 2.00626 2.07981 2.08393 2.11945 2.07901 2.10206 2.10211 2.08011 2.11923 2.08385 2.10964 2.16940 2.00412 2.10778 2.09209 2.08300 1.94163 2.25771 2.08131 1.94448 2.24758 2.08750 1.71555 2.06950 2.07937 1.79954 1.73112 1.97465 1.62705 1.65522 1.85816 2.04645 2.05465 2.07623 2.12769 2.14419 2.00124 1.96669 2.16997 2.14643 2.02375 1.94047 1.85746 1.93085 1.92310 1.89396 1.91810 1.77459 1.77533 1.95437 2.19079 2.13639 1.94655 2.19982 2.13557 -0.00230 -3.13974 3.12584 -0.01160 0.00581 -3.10855 -3.12350 0.04532 -0.00207 -3.14045 3.13528 -0.00310 0.00299 -3.13597 3.14137 0.00241 0.00041 -3.13220 3.13942 0.00681 -0.00485 3.10966 3.12857 -0.04011 1.55005 -2.81507 -0.28995 -1.56470 0.35336 2.87849 -0.01750 3.03083 3.04572 -0.18913 0.10399 -2.96816 2.95855 -0.23581 -0.26677 2.82205 -0.07922 -3.13722 2.91974 -0.28238 -0.32174 2.75933 0.81468 -1.23981 2.91196 -1.31496 2.91373 0.78232 2.93473 0.88023 -1.25118 2.71042 -1.70204 0.15019 -2.71708 1.73493 -0.16043 1.53245 -1.44900 -2.95654 0.34520 -0.30556 2.99618 -0.21708 2.91005 3.07402 -0.08203 3.02278 -0.10457 1.01187 3.10630 -1.09386 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001302 0.000228 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.155452e-10 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 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 14 14 14 15 15 15 18 18 20 20 21 23 23 23 29 29 31 31 2 6 8 3 9 4 7 5 10 6 11 14 13 28 31 27 29 15 27 28 16 17 18 19 20 21 22 23 24 25 26 30 34 32 33 1.3839 1.3479 1.0919 1.3949 1.0901 1.3952 1.0915 1.3835 1.0901 1.3486 1.092 1.5302 1.497 1.3008 1.491 1.2993 1.4929 2.1404 1.4648 1.4623 1.0932 1.0931 1.3754 1.0916 1.4708 1.3441 1.2079 1.4137 1.0995 1.0962 1.1003 1.1188 1.2003 1.1196 1.2009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 28 12 12 27 6 6 6 15 15 27 14 14 14 16 16 17 15 15 19 18 18 21 20 21 21 21 24 24 25 13 12 13 13 30 12 12 32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 20 20 20 21 23 23 23 23 23 23 27 28 29 29 29 31 31 31 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 14 14 28 31 31 27 29 29 15 27 28 27 28 28 16 17 18 17 18 18 19 20 20 21 22 22 23 24 25 26 25 26 26 14 14 30 34 34 32 33 33 120.895 124.1509 114.9501 119.1641 119.4002 121.4353 119.1184 120.4394 120.442 119.1813 121.4228 119.3957 120.8732 124.2973 114.8276 120.767 119.868 119.3468 111.2473 129.3571 119.2502 111.4104 128.7762 119.6053 98.2944 118.5732 119.1394 103.1078 99.185 113.1386 93.2239 94.8374 106.4652 117.2524 117.7237 118.9586 121.9071 122.8537 114.6622 112.6836 124.3298 122.9812 115.9521 111.1809 106.4247 110.6285 110.1855 108.516 109.8992 101.6767 101.7189 111.9777 125.522 122.4065 111.5296 126.0401 122.3593 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D71 D72 D73 D74 D75 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 28 28 31 31 13 31 13 13 28 28 12 29 12 12 27 27 6 6 6 27 27 27 28 28 28 6 15 28 6 15 27 14 14 16 16 17 17 15 15 19 19 18 22 20 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 20 20 21 21 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 14 14 14 14 14 14 13 13 13 13 28 28 31 31 31 31 27 27 29 29 29 29 15 15 15 15 15 15 15 15 15 27 27 27 28 28 28 18 18 18 18 18 18 20 20 20 20 21 21 23 23 3 9 3 9 5 14 5 14 4 7 4 7 5 10 5 10 6 11 6 11 1 14 1 14 15 27 28 15 27 28 27 29 27 29 14 14 32 33 32 33 14 14 30 34 30 34 16 17 18 16 17 18 16 17 18 13 13 13 12 12 12 19 20 19 20 19 20 21 22 21 22 23 23 24 25 -0.1316 -179.8937 179.0974 -0.6647 0.3328 -178.1064 -178.9635 2.5973 -0.1186 -179.9347 179.6385 -0.1777 0.1713 -179.678 179.9875 0.1381 0.0232 -179.4625 179.8757 0.39 -0.2776 178.1696 179.2542 -2.2986 88.8105 -161.2906 -16.6133 -89.6509 20.248 164.9253 -1.0027 173.6535 174.5052 -10.8386 5.9594 -170.0606 169.5089 -13.5154 -15.2904 161.6853 -4.5398 -179.7496 167.2862 -16.1813 -18.437 158.0954 46.664 -71.049 166.8307 -75.3558 166.9311 44.8109 168.1337 50.4207 -71.6996 155.2956 -97.5185 8.6066 -155.6768 99.4042 -9.1937 87.8048 -83.0166 -169.3939 19.7848 -17.5056 171.6731 -12.445 166.7256 176.1241 -4.7053 173.1882 -5.9952 57.9688 177.9708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 380 A 359 A 359 616 380 75 74 1628.2772696575 34 34 34 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 -0.0264397835 0.000000 1.383946 0.000000 2.396349 1.394889 0.000000 2.748254 2.405489 1.395206 0.000000 2.344249 2.748581 2.396478 1.383533 0.000000 1.347933 2.376538 2.756495 2.376511 1.348613 0.000000 3.390737 2.163299 1.091522 2.163612 3.390768 3.848017 0.000000 1.091926 2.191864 3.415534 3.836878 3.295325 2.061784 4.336148 0.000000 2.141226 1.090107 2.172583 3.405892 3.838160 3.354886 2.516437 2.532508 0.000000 3.837818 3.405748 2.172724 1.090089 2.140793 3.354977 2.516583 4.925295 4.328141 0.000000 3.294353 3.837187 3.416623 2.193033 1.092030 2.061080 4.337492 4.122240 4.925588 2.534389 0.000000 4.149705 5.516976 6.245512 5.833995 4.553360 3.552530 7.324952 3.740013 6.172685 6.676874 4.488912 0.000000 4.545553 5.824218 6.234437 5.506747 4.142785 3.547053 7.312825 4.484620 6.666583 6.162378 3.734192 1.497030 0.000000 2.492592 3.778516 4.286357 3.774053 2.486614 1.530248 5.377836 2.593118 4.633588 4.627233 2.580396 2.145511 2.145708 0.000000 3.471497 4.560838 5.027772 4.565082 3.476722 2.805027 6.030998 3.505157 5.314250 5.320730 3.509135 3.353212 3.399569 2.140445 0.000000 3.483155 4.345286 4.518097 3.888877 2.909899 2.661789 5.467283 3.835850 5.203794 4.507335 2.869698 4.110450 3.852263 2.457613 1.093236 0.000000 3.121446 4.183356 4.897626 4.744240 3.823781 2.902943 5.860746 2.927391 4.755089 5.623106 4.136596 3.565460 4.014716 2.484145 1.093098 1.866668 0.000000 4.706154 5.879433 6.338449 5.756663 4.555739 3.935785 7.358753 4.611101 6.629657 6.432865 4.332229 3.263147 3.182098 2.853434 1.375407 2.118000 2.131310 0.000000 5.202326 6.447928 7.080145 6.622024 5.411221 4.602275 8.111192 4.881705 7.090469 7.373542 5.261327 3.156361 3.431541 3.387510 2.161143 3.100731 2.498295 1.091628 0.000000 5.686781 6.800483 7.017896 6.178765 4.947211 4.666018 8.020751 5.767961 7.668525 6.654865 4.403748 3.947810 3.309988 3.584891 2.499938 2.721266 3.476127 1.470759 2.166713 0.000000 5.578959 6.508536 6.463440 5.467996 4.356434 4.441826 7.396373 5.910001 7.460834 5.765477 3.677864 4.656222 3.780093 3.715971 2.748831 2.407983 3.821541 2.344010 3.309532 1.344085 0.000000 6.736690 7.908735 8.154376 7.283636 6.010692 5.706176 9.172306 6.734828 8.768185 7.732703 5.388156 4.336868 3.651233 4.478430 3.601762 3.924387 4.495624 2.371926 2.608762 1.207928 2.243494 0.000000 6.733779 7.601127 7.383355 6.230516 5.183409 5.499926 8.265757 7.143969 8.607479 6.322829 4.301587 5.596475 4.459892 4.805009 4.144204 3.730649 5.225973 3.644665 4.495233 2.338449 1.413739 2.635655 0.000000 7.638313 8.530403 8.358028 7.245784 6.212191 6.454101 9.231698 7.977549 9.504899 7.340131 5.371488 6.270892 5.215593 5.677961 4.755518 4.443184 5.796097 4.036725 4.741282 2.636972 2.081092 2.575663 1.099539 0.000000 6.813086 7.507897 7.096890 5.874244 5.011100 5.578667 7.885853 7.371589 8.538484 5.793912 4.102783 6.278675 5.115073 5.170165 4.573121 3.915064 5.626999 4.360673 5.317013 3.232766 2.019066 3.702330 1.096174 1.800661 0.000000 6.875424 7.812287 7.616530 6.419524 5.287364 5.579439 8.535599 7.256150 8.841245 6.519552 4.318686 5.284880 3.982674 4.753649 4.538933 4.250498 5.627765 3.976977 4.727444 2.662445 2.074904 2.702878 1.100254 1.785474 1.798101 0.000000 3.780450 4.938385 5.153524 4.301521 2.926023 2.575162 6.216904 4.007403 5.885706 4.904730 2.443457 2.312833 1.299253 1.464803 2.854688 2.976757 3.581516 3.049405 3.666028 3.156207 3.181764 3.843455 3.931233 4.856118 4.357589 3.613527 0.000000 2.936881 4.315825 5.167010 4.948483 3.787029 2.580544 6.231623 2.454732 4.920102 5.895414 4.008002 1.300835 2.311864 1.462302 2.778320 3.505719 2.710713 3.204042 3.257373 4.200340 4.721959 4.884445 5.850042 6.597209 6.381798 5.730533 2.442824 0.000000 5.978250 7.209339 7.495414 6.626652 5.281185 4.907438 8.549372 5.957340 8.084525 7.131553 4.655622 2.696153 1.492905 3.593119 4.638605 5.005244 5.369222 4.120633 4.296834 3.770010 4.239089 3.680636 4.483107 5.118647 5.221210 3.707680 2.415221 3.749567 0.000000 6.344675 7.482989 7.573744 6.544164 5.237230 5.135962 8.592481 6.493014 8.438955 6.893916 4.425946 3.594280 2.175042 3.973057 4.826169 4.976234 5.708604 4.301448 4.681162 3.604328 3.793093 3.490275 3.725624 4.385830 4.397914 2.811735 2.578584 4.474411 1.118846 0.000000 5.309071 6.669847 7.544947 7.253611 6.009566 4.927712 8.605389 4.672763 7.176772 8.132380 5.979885 1.491005 2.700954 3.581045 4.449703 5.356005 4.487803 4.109390 3.607130 4.825714 5.775568 4.939799 6.676440 7.198330 7.477915 6.325898 3.751840 2.410538 3.384627 4.437397 0.000000 5.194335 6.499217 7.531990 7.447758 6.315141 5.102242 8.549082 4.380374 6.845214 8.406242 6.469617 2.168352 3.595083 3.959108 4.804577 5.756989 4.584152 4.667103 4.101672 5.609953 6.541210 5.834214 7.558861 8.097263 8.314453 7.291198 4.466445 2.555636 4.441667 5.487346 1.119577 0.000000 6.443996 7.814292 8.627802 8.232530 6.933556 5.948243 9.700778 5.850062 8.357246 9.051243 6.761428 2.402532 3.162273 4.512649 5.192575 6.092799 5.357605 4.563139 3.950223 5.023349 6.087915 4.842266 6.821904 7.213249 7.723620 6.378125 4.383882 3.514329 3.333882 4.384268 1.200891 2.033422 0.000000 6.827251 8.087112 8.466085 7.670667 6.342453 5.869544 9.519160 6.678953 8.895841 8.205824 5.776700 3.147992 2.398248 4.527485 5.618988 6.098511 6.248042 5.010405 4.971607 4.722463 5.340030 4.428683 5.529515 6.051008 6.319077 4.701277 3.507000 4.367528 1.200257 2.032688 3.330971 4.389645 2.951499 0.000000 C13H13BN3O4(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 0 0 0 0 0 0 0 0 272.9677999999999 AuxInfo=1/0/N:3,2,4,1,5,29,31,13,12,14,27,28,6,34,33;15,23,18,20,22,21/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1,15.1;1.3,3.3,4.3,5.1/rA:34nC3C3C3C3C3NHHHHHC3C3BC3HHC3HC3OO1CHHHN2N2C3HC3HO1O1/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;;s15;s15;s15;s18;s18;s20;s20;s21;s23;s23;s23;s13s14;s12s14;s13;s29;s12;s31;s31;s29;/rC:-3.0478,-1.1641,-.5608;-4.4172,-.9912,-.4589;-4.9157,.0105,.374;-4.0205,.8105,1.0848;-2.6616,.5924,.9428;-2.1977,-.3784,.1297;-5.992,.1645,.4708;-2.5708,-1.93,-1.1757;-5.0824,-1.6417,-1.0269;-4.369,1.6005,1.7501;-1.8893,1.1618,1.4642;1.0231,-1.8523,-.1433;1.2504,-.7688,.8644;-.6873,-.5616,-.0337;-.3918,.768,-1.6848;-.9881,1.5637,-1.2305;-.89,.1227,-2.4131;.9655,.9652,-1.7885;1.6016,.3014,-2.377;1.6934,1.9488,-.9726;.8732,2.7978,-.3299;2.8962,1.9913,-.869;1.4897,3.6762,.5903;2.2577,4.2911,.0992;.6935,4.3143,.9908;1.9637,3.1117,1.4071;.2001,-.0153,.9957;-.1805,-1.7951,-.6336;2.4306,-.5502,1.7522;2.4131,.4611,2.2305;1.9818,-2.8595,-.6812;1.4574,-3.6479,-1.2786;3.1763,-2.833,-.5603;3.279,-1.3631,1.9971; 0.4239788 0.2395459 0.1877154 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= 377 377 377 377 377 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -992.115284255840 -992.115284256 1 0.7887 9.828806957780e+02 -5.568980058350e+03 1.965733248442e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572565834 LenY= 1572420993 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. 0.7887 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10231 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= 102 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= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 4.24D-14 1.00D-09 XBig12= 3.51D+02 1.09D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.24D-14 1.00D-09 XBig12= 6.81D+01 2.82D+00. 102 vectors produced by pass 2 Test12= 4.24D-14 1.00D-09 XBig12= 2.82D+00 2.77D-01. 102 vectors produced by pass 3 Test12= 4.24D-14 1.00D-09 XBig12= 7.11D-02 5.21D-02. 102 vectors produced by pass 4 Test12= 4.24D-14 1.00D-09 XBig12= 1.34D-03 5.52D-03. 102 vectors produced by pass 5 Test12= 4.24D-14 1.00D-09 XBig12= 1.71D-05 6.06D-04. 102 vectors produced by pass 6 Test12= 4.24D-14 1.00D-09 XBig12= 1.68D-07 4.85D-05. 85 vectors produced by pass 7 Test12= 4.24D-14 1.00D-09 XBig12= 1.48D-09 2.72D-06. 29 vectors produced by pass 8 Test12= 4.24D-14 1.00D-09 XBig12= 1.30D-11 2.15D-07. 3 vectors produced by pass 9 Test12= 4.24D-14 1.00D-09 XBig12= 1.11D-13 2.73D-08. 2 vectors produced by pass 10 Test12= 4.24D-14 1.00D-09 XBig12= 1.08D-15 4.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 833 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.56 Bohr**3. 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Gaussian 16 26-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 96 C1[X(C13H13BN3O4)] 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 0 0 0 0 0 0 0 0 272.9677999999999 AuxInfo=1/0/N:3,2,4,1,5,29,31,13,12,14,27,28,6,34,33;15,23,18,20,22,21/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1,15.1;1.3,3.3,4.3,5.1/rA:34nC3C3C3C3C3NHHHHHC3C3BC3HHC3HC3OO1CHHHN2N2C3HC3HO1O1/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;;s15;s15;s15;s18;s18;s20;s20;s21;s23;s23;s23;s13s14;s12s14;s13;s29;s12;s31;s31;s29;/rC:-3.065,-1.1062,-.5732;-4.4311,-.9102,-.4702;-4.9123,.0923,.3718;-4.0035,.8699,1.0902;-2.6486,.6293,.9466;-2.2015,-.3419,.1247;-5.9858,.2643,.4696;-2.6011,-1.8746,-1.1951;-5.1074,-1.5436,-1.0444;-4.3384,1.6597,1.7627;-1.8667,1.1802,1.4735;.993,-1.8696,-.1609;1.2389,-.7996,.8568;-.6944,-.5501,-.0399;-.3749,.7892,-1.6786;-.9573,1.5911,-1.2172;-.884,.1596,-2.4129;.9857,.9635,-1.7801;1.6104,.2941,-2.3745;1.7304,1.9266,-.9549;.9249,2.7839,-.3047;2.9337,1.9471,-.8506;1.5564,3.6429,.6239;2.3352,4.2487,.1387;.7712,4.2911,1.03;2.02,3.0626,1.4356;.202,-.029,.9948;-.2091,-1.7867,-.6511;2.4223,-.61,1.747;2.4224,.397,2.2346;1.9342,-2.8885,-.7078;1.3963,-3.6619,-1.3127;3.1289,-2.884,-.5863;3.2563,-1.4399,1.9846; chk=4_TS_COOMe.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 27 28 29 30 31 32 33 34 12 12 12 12 12 14 1 1 1 1 1 12 12 11 12 1 1 12 1 12 16 16 12 1 1 1 14 14 12 1 12 1 16 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 15.9949146 0 0 0 0 0 2 1 1 1 1 1 0 0 3 0 1 1 0 1 0 0 0 0 1 1 1 2 2 0 1 0 1 0 0 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 5.6000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "4_TS_COOMe.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 951 A 833 A 833 1292 951 75 74 1628.2772696575 34 34 34 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 -0.0264397835 0.000000 1.383946 0.000000 2.396349 1.394889 0.000000 2.748254 2.405489 1.395206 0.000000 2.344249 2.748581 2.396478 1.383533 0.000000 1.347933 2.376538 2.756495 2.376511 1.348613 0.000000 3.390737 2.163299 1.091522 2.163612 3.390768 3.848017 0.000000 1.091926 2.191864 3.415534 3.836878 3.295325 2.061784 4.336148 0.000000 2.141226 1.090107 2.172583 3.405892 3.838160 3.354886 2.516437 2.532508 0.000000 3.837818 3.405748 2.172724 1.090089 2.140793 3.354977 2.516583 4.925295 4.328141 0.000000 3.294353 3.837187 3.416623 2.193033 1.092030 2.061080 4.337492 4.122240 4.925588 2.534389 0.000000 4.149705 5.516976 6.245512 5.833995 4.553360 3.552530 7.324952 3.740013 6.172685 6.676874 4.488912 0.000000 4.545553 5.824218 6.234437 5.506747 4.142785 3.547053 7.312825 4.484620 6.666583 6.162378 3.734192 1.497030 0.000000 2.492592 3.778516 4.286357 3.774053 2.486614 1.530248 5.377836 2.593118 4.633588 4.627233 2.580396 2.145511 2.145708 0.000000 3.471497 4.560838 5.027772 4.565082 3.476722 2.805027 6.030998 3.505157 5.314250 5.320730 3.509135 3.353212 3.399569 2.140445 0.000000 3.483155 4.345286 4.518097 3.888877 2.909899 2.661789 5.467283 3.835850 5.203794 4.507335 2.869698 4.110450 3.852263 2.457613 1.093236 0.000000 3.121446 4.183356 4.897626 4.744240 3.823781 2.902943 5.860746 2.927391 4.755089 5.623106 4.136596 3.565460 4.014716 2.484145 1.093098 1.866668 0.000000 4.706154 5.879433 6.338449 5.756663 4.555739 3.935785 7.358753 4.611101 6.629657 6.432865 4.332229 3.263147 3.182098 2.853434 1.375407 2.118000 2.131310 0.000000 5.202326 6.447928 7.080145 6.622024 5.411221 4.602275 8.111192 4.881705 7.090469 7.373542 5.261327 3.156361 3.431541 3.387510 2.161143 3.100731 2.498295 1.091628 0.000000 5.686781 6.800483 7.017896 6.178765 4.947211 4.666018 8.020751 5.767961 7.668525 6.654865 4.403748 3.947810 3.309988 3.584891 2.499938 2.721266 3.476127 1.470759 2.166713 0.000000 5.578959 6.508536 6.463440 5.467996 4.356434 4.441826 7.396373 5.910001 7.460834 5.765477 3.677864 4.656222 3.780093 3.715971 2.748831 2.407983 3.821541 2.344010 3.309532 1.344085 0.000000 6.736690 7.908735 8.154376 7.283636 6.010692 5.706176 9.172306 6.734828 8.768185 7.732703 5.388156 4.336868 3.651233 4.478430 3.601762 3.924387 4.495624 2.371926 2.608762 1.207928 2.243494 0.000000 6.733779 7.601127 7.383355 6.230516 5.183409 5.499926 8.265757 7.143969 8.607479 6.322829 4.301587 5.596475 4.459892 4.805009 4.144204 3.730649 5.225973 3.644665 4.495233 2.338449 1.413739 2.635655 0.000000 7.638313 8.530403 8.358028 7.245784 6.212191 6.454101 9.231698 7.977549 9.504899 7.340131 5.371488 6.270892 5.215593 5.677961 4.755518 4.443184 5.796097 4.036725 4.741282 2.636972 2.081092 2.575663 1.099539 0.000000 6.813086 7.507897 7.096890 5.874244 5.011100 5.578667 7.885853 7.371589 8.538484 5.793912 4.102783 6.278675 5.115073 5.170165 4.573121 3.915064 5.626999 4.360673 5.317013 3.232766 2.019066 3.702330 1.096174 1.800661 0.000000 6.875424 7.812287 7.616530 6.419524 5.287364 5.579439 8.535599 7.256150 8.841245 6.519552 4.318686 5.284880 3.982674 4.753649 4.538933 4.250498 5.627765 3.976977 4.727444 2.662445 2.074904 2.702878 1.100254 1.785474 1.798101 0.000000 3.780450 4.938385 5.153524 4.301521 2.926023 2.575162 6.216904 4.007403 5.885706 4.904730 2.443457 2.312833 1.299253 1.464803 2.854688 2.976757 3.581516 3.049405 3.666028 3.156207 3.181764 3.843455 3.931233 4.856118 4.357589 3.613527 0.000000 2.936881 4.315825 5.167010 4.948483 3.787029 2.580544 6.231623 2.454732 4.920102 5.895414 4.008002 1.300835 2.311864 1.462302 2.778320 3.505719 2.710713 3.204042 3.257373 4.200340 4.721959 4.884445 5.850042 6.597209 6.381798 5.730533 2.442824 0.000000 5.978250 7.209339 7.495414 6.626652 5.281185 4.907438 8.549372 5.957340 8.084525 7.131553 4.655622 2.696153 1.492905 3.593119 4.638605 5.005244 5.369222 4.120633 4.296834 3.770010 4.239089 3.680636 4.483107 5.118647 5.221210 3.707680 2.415221 3.749567 0.000000 6.344675 7.482989 7.573744 6.544164 5.237230 5.135962 8.592481 6.493014 8.438955 6.893916 4.425946 3.594280 2.175042 3.973057 4.826169 4.976234 5.708604 4.301448 4.681162 3.604328 3.793093 3.490275 3.725624 4.385830 4.397914 2.811735 2.578584 4.474411 1.118846 0.000000 5.309071 6.669847 7.544947 7.253611 6.009566 4.927712 8.605389 4.672763 7.176772 8.132380 5.979885 1.491005 2.700954 3.581045 4.449703 5.356005 4.487803 4.109390 3.607130 4.825714 5.775568 4.939799 6.676440 7.198330 7.477915 6.325898 3.751840 2.410538 3.384627 4.437397 0.000000 5.194335 6.499217 7.531990 7.447758 6.315141 5.102242 8.549082 4.380374 6.845214 8.406242 6.469617 2.168352 3.595083 3.959108 4.804577 5.756989 4.584152 4.667103 4.101672 5.609953 6.541210 5.834214 7.558861 8.097263 8.314453 7.291198 4.466445 2.555636 4.441667 5.487346 1.119577 0.000000 6.443996 7.814292 8.627802 8.232530 6.933556 5.948243 9.700778 5.850062 8.357246 9.051243 6.761428 2.402532 3.162273 4.512649 5.192575 6.092799 5.357605 4.563139 3.950223 5.023349 6.087915 4.842266 6.821904 7.213249 7.723620 6.378125 4.383882 3.514329 3.333882 4.384268 1.200891 2.033422 0.000000 6.827251 8.087112 8.466085 7.670667 6.342453 5.869544 9.519160 6.678953 8.895841 8.205824 5.776700 3.147992 2.398248 4.527485 5.618988 6.098511 6.248042 5.010405 4.971607 4.722463 5.340030 4.428683 5.529515 6.051008 6.319077 4.701277 3.507000 4.367528 1.200257 2.032688 3.330971 4.389645 2.951499 0.000000 C13H13BN3O4(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 0 0 0 0 0 0 0 0 272.9677999999999 AuxInfo=1/0/N:3,2,4,1,5,29,31,13,12,14,27,28,6,34,33;15,23,18,20,22,21/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1,15.1;1.3,3.3,4.3,5.1/rA:34nC3C3C3C3C3NHHHHHC3C3BC3HHC3HC3OO1CHHHN2N2C3HC3HO1O1/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;;s15;s15;s15;s18;s18;s20;s20;s21;s23;s23;s23;s13s14;s12s14;s13;s29;s12;s31;s31;s29;/rC:-3.0478,-1.1641,-.5608;-4.4172,-.9912,-.4589;-4.9157,.0105,.374;-4.0205,.8105,1.0848;-2.6616,.5924,.9428;-2.1977,-.3784,.1297;-5.992,.1645,.4708;-2.5708,-1.93,-1.1757;-5.0824,-1.6417,-1.0269;-4.369,1.6005,1.7501;-1.8893,1.1618,1.4642;1.0231,-1.8523,-.1433;1.2504,-.7688,.8644;-.6873,-.5616,-.0337;-.3918,.768,-1.6848;-.9881,1.5637,-1.2305;-.89,.1227,-2.4131;.9655,.9652,-1.7885;1.6016,.3014,-2.377;1.6934,1.9488,-.9726;.8732,2.7978,-.3299;2.8962,1.9913,-.869;1.4897,3.6762,.5903;2.2577,4.2911,.0992;.6935,4.3143,.9908;1.9637,3.1117,1.4071;.2001,-.0153,.9957;-.1805,-1.7951,-.6336;2.4306,-.5502,1.7522;2.4131,.4611,2.2305;1.9818,-2.8595,-.6812;1.4574,-3.6479,-1.2786;3.1763,-2.833,-.5603;3.279,-1.3631,1.9971; 0.4239788 0.2395459 0.1877154 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= 941 941 941 941 941 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -992.706367390210 -992.955235197093 -0.248867806883 -993.212573470781 -0.257338273688 -993.212898254781 -0.000324784000 -993.212946843948 -0.000048589167 -993.212971168343 -0.000024324394 -993.212972956780 -0.000001788437 -993.212973828146 -0.000000871366 -993.212974263959 -0.000000435813 -993.212974582549 -0.000000318591 -993.212974690636 -0.000000108087 -993.212974724976 -0.000000034340 -993.212974734031 -0.000000009055 -993.212974737319 -0.000000003288 -993.212974738451 -0.000000001132 -993.212974738618 -0.000000000167 -993.212974738668 -0.000000000050 -993.212974738688 -0.000000000019 -993.212974739 18 0.7880 9.884587410673e+02 -5.576394703051e+03 1.966472157371e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571034936 LenY= 1570129584 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. 0.7880 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 C C C C C N H H H H H C C B C H H C H C O O C H H H N N C H C H O O 13 13 13 13 13 14 1 1 1 1 1 13 13 11 13 1 1 13 1 13 17 17 13 1 1 1 14 14 13 1 13 1 17 17 0.00535 -0.00532 0.00524 -0.00534 0.00515 -0.02374 -0.00113 -0.00100 0.00047 0.00046 -0.00100 0.00672 0.00218 0.03922 -0.02928 0.00561 0.00572 0.02643 -0.00637 -0.02056 -0.00403 0.01160 -0.00052 0.00034 0.00000 0.00046 -0.00633 -0.01013 -0.00647 -0.00003 -0.00762 -0.00010 0.00537 0.00357 6.01669 -5.97764 5.89082 -5.99938 5.79072 -7.67149 -5.04388 -4.47734 2.07962 2.07646 -4.47731 7.55673 2.44665 56.26188 -32.91339 25.07022 25.58785 29.71618 -28.45946 -23.10859 2.44094 -7.03357 -0.58952 1.52596 0.01618 2.06548 -2.04464 -3.27268 -7.26935 -0.13079 -8.56092 -0.44888 -3.25489 -2.16201 2.14691 -2.13297 2.10199 -2.14073 2.06627 -2.73738 -1.79978 -1.59763 0.74206 0.74093 -1.59762 2.69643 0.87303 20.07564 -11.74432 8.94568 9.13038 10.60347 -10.15504 -8.24572 0.87099 -2.50975 -0.21036 0.54450 0.00577 0.73702 -0.72958 -1.16778 -2.59389 -0.04667 -3.05475 -0.16017 -1.16142 -0.77146 2.00695 -1.99393 1.96497 -2.00118 1.93158 -2.55893 -1.68246 -1.49348 0.69369 0.69263 -1.49347 2.52065 0.81612 18.76694 -10.97872 8.36253 8.53519 9.91225 -9.49305 -7.70820 0.81421 -2.34615 -0.19664 0.50901 0.00540 0.68897 -0.68202 -1.09165 -2.42479 -0.04363 -2.85562 -0.14973 -1.08571 -0.72117 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 -0.035176 0.020057 -0.039193 0.020681 -0.034625 0.036855 0.005744 -0.000013 0.001776 0.002498 0.001067 -0.052473 -0.027840 -0.074662 0.101725 0.007498 0.008046 -0.254443 -0.015426 0.011044 -0.017673 -0.192127 -0.001751 -0.001105 -0.000939 -0.001272 -0.009101 0.011014 0.001421 -0.000409 0.011033 -0.001423 -0.093337 0.018500 0.009097 -0.005457 0.009150 -0.006160 0.007613 -0.006932 -0.003281 0.000067 -0.000741 -0.001263 -0.000180 0.001188 -0.000620 0.021424 -0.030195 -0.005041 -0.004040 0.047487 0.006966 0.003132 0.008252 0.111465 0.001450 0.002137 0.001305 0.000684 -0.009045 -0.040293 0.001614 -0.001440 0.003735 0.002574 0.046347 -0.038148 0.026079 -0.014600 0.030044 -0.014520 0.027012 -0.029923 -0.002463 -0.000054 -0.001035 -0.001235 -0.000888 0.051285 0.028460 0.053237 -0.071530 -0.002457 -0.004006 0.206956 0.008460 -0.014176 0.009421 0.080662 0.000301 -0.001032 -0.000366 0.000588 0.018146 0.029280 -0.003035 0.001849 -0.014768 -0.001151 0.046990 0.019648 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 -0.000077 -0.001600 0.001887 -0.000447 0.000600 -0.004274 -0.001550 -0.000171 -0.001026 0.000313 0.000883 0.044253 0.046628 0.031911 0.000192 0.004339 -0.002816 -0.034915 -0.022933 0.007681 -0.001751 0.032804 -0.000203 0.000502 -0.000215 0.000523 0.055535 0.038320 -0.005483 0.001276 -0.005453 -0.001548 -0.006014 0.047884 -0.000621 -0.000147 -0.003313 0.001048 -0.001951 0.008714 -0.001162 -0.000588 -0.000862 0.000254 0.000181 -0.063144 -0.052632 -0.034058 0.003116 0.003655 -0.002525 0.041257 -0.017073 0.001744 0.001623 -0.030939 -0.000700 -0.000009 -0.000313 0.000138 -0.084741 -0.049006 0.010659 0.002763 0.003881 -0.000892 0.006736 -0.084051 -0.056148 0.027198 -0.062471 0.026859 -0.055715 0.065054 -0.002752 0.002489 0.000527 0.000206 0.001988 -0.101306 -0.076900 -0.118916 0.125648 -0.004681 -0.005085 -0.367745 0.004266 0.015606 -0.017669 -0.293917 0.000930 0.001439 0.001173 0.001954 -0.061112 -0.018060 0.004864 0.001123 0.012097 0.002406 -0.144871 -0.049987 0.1129 0.753 0.6482 0.9936 -0.0881 -0.0707 -0.0038 -0.6521 0.7581 -0.0393 -0.0351 0.0744 -5.267 -4.713 9.981 -1.879 -1.682 3.561 -1.757 -1.572 3.329 1 C 13 -0.016 -0.6461 0.7631 0.3928 0.6978 0.599 0.9195 -0.3093 -0.2426 -0.0376 0.017 0.0206 -5.049 2.28 2.769 -1.801 0.813 0.988 -1.684 0.76 0.924 2 C 13 0.1523 0.7514 0.6421 0.9879 -0.1359 -0.0753 -0.0306 -0.6457 0.7629 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2.57900 2.58696 2.60177 2.62312 2.63196 2.63596 2.64293 2.65227 2.65986 2.67213 2.69062 2.69792 2.70171 2.71694 2.72545 2.72992 2.73463 2.74502 2.75137 2.77336 2.77492 2.77882 2.80335 2.81234 2.82033 2.82320 2.84113 2.84508 2.85105 2.86127 2.86587 2.86638 2.87499 2.88221 2.89477 2.89912 2.90206 2.92629 2.93370 2.93491 2.94355 2.95485 2.95626 2.96133 2.97279 2.97789 2.97944 2.99166 2.99305 3.00857 3.01265 3.01534 3.02508 3.02860 3.03205 3.04441 3.04694 3.05983 3.06423 3.06898 3.07184 3.07987 3.08598 3.09801 3.10401 3.11125 3.11413 3.11631 3.12896 3.13392 3.13623 3.14701 3.14945 3.15521 3.15726 3.16196 3.18034 3.18303 3.18982 3.19800 3.20282 3.20356 3.22098 3.22610 3.23600 3.23996 3.24563 3.24986 3.25885 3.27042 3.27573 3.28195 3.29031 3.29330 3.30417 3.30854 3.31396 3.32838 3.33168 3.33891 3.34357 3.35326 3.35834 3.36449 3.37175 3.37474 3.38642 3.39302 3.39566 3.40625 3.41652 3.41761 3.42767 3.43611 3.44135 3.44438 3.45529 3.45856 3.46033 3.46861 3.47469 3.48689 3.48786 3.49674 3.50798 3.51536 3.52417 3.52771 3.53618 3.53917 3.54748 3.55061 3.56140 3.56721 3.57424 3.58193 3.59403 3.60052 3.60905 3.61819 3.63093 3.63435 3.63965 3.65168 3.65467 3.65848 3.67933 3.69463 3.69668 3.70491 3.71538 3.73598 3.74400 3.75285 3.75581 3.76236 3.77244 3.77870 3.78314 3.79095 3.80795 3.81975 3.82738 3.84107 3.84322 3.85092 3.85769 3.85801 3.86015 3.87457 3.88105 3.88835 3.89840 3.90570 3.91018 3.91434 3.92248 3.92883 3.93692 3.95145 3.95354 3.96950 3.97142 3.98497 4.00002 4.00303 4.01492 4.02353 4.03131 4.04289 4.05088 4.05328 4.06138 4.06187 4.07469 4.07991 4.09114 4.10971 4.12085 4.12775 4.12989 4.13767 4.15973 4.16282 4.16740 4.17217 4.19602 4.19698 4.20361 4.20608 4.21675 4.24388 4.25581 4.26259 4.27484 4.29029 4.29713 4.31011 4.31347 4.32737 4.34363 4.35086 4.36171 4.36626 4.37499 4.39324 4.40010 4.40239 4.41740 4.43342 4.44320 4.45855 4.46427 4.47185 4.47579 4.50091 4.51831 4.53225 4.53906 4.54727 4.55728 4.61070 4.61439 4.61927 4.62732 4.63948 4.64647 4.65372 4.66178 4.66430 4.66788 4.68507 4.68898 4.71492 4.72752 4.73134 4.74707 4.75201 4.76021 4.76459 4.77319 4.80128 4.80448 4.83015 4.85103 4.86401 4.89905 4.91047 4.92069 4.92435 4.94075 4.94931 4.95988 4.97525 4.98892 4.99047 4.99803 5.00435 5.03035 5.03197 5.03979 5.06312 5.06691 5.07932 5.09260 5.10080 5.11524 5.13514 5.15033 5.16153 5.16869 5.17649 5.18655 5.19498 5.20912 5.21167 5.21909 5.23577 5.25419 5.27145 5.27441 5.28211 5.28667 5.29170 5.29683 5.30448 5.31620 5.32551 5.32845 5.33476 5.33795 5.34898 5.35547 5.36487 5.37803 5.38636 5.40432 5.40838 5.42410 5.44085 5.48134 5.49134 5.50492 5.51065 5.51415 5.53681 5.54255 5.56563 5.58335 5.60663 5.62135 5.63401 5.63498 5.64922 5.67773 5.68509 5.69349 5.70594 5.71099 5.74177 5.75741 5.77233 5.77894 5.79682 5.81607 5.84451 5.90861 5.91642 5.93807 5.95117 5.98836 6.00276 6.06899 6.10114 6.10675 6.13268 6.16785 6.21607 6.22190 6.27406 6.28134 6.29936 6.31290 6.34890 6.47542 6.48117 6.49292 6.49367 6.49842 6.54088 6.58016 6.65814 6.66177 6.67547 6.79889 6.84352 6.84905 6.91131 6.91280 6.92625 6.94999 7.00828 7.05276 7.07348 7.18070 7.18649 7.19067 7.20482 7.23934 7.29097 7.52802 7.58343 16.07001 23.02069 23.14359 23.16982 23.21295 23.22802 23.29279 23.40145 23.45431 23.47067 23.58624 23.67660 23.79323 23.84839 32.59579 32.63244 33.04245 43.95730 44.04192 44.12559 44.44831 2-A. -14.4024 3.0638 0.0094 14.7247 -111.9415 -120.2132 -119.8306 10.5363 -3.2910 9.9107 5.3870 -2.8848 -2.5022 10.5363 -3.2910 9.9107 -274.6070 45.7222 -5.3275 -26.7926 34.3287 2.5806 -7.5754 10.5542 13.4992 -0.6542 -4094.8850 -2205.1475 -926.4278 160.8095 -58.8009 96.2830 49.7074 -29.0724 28.2057 -1246.9426 -947.0139 -540.4025 128.2366 13.0637 13.4842 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 BPR 2024-06-26T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-993.2129747 S2=0.787953 S2-1=0. 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