Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 30 30 57 58 294 (5D, 7F) def2SVP 84 84 C1[X(C11H14BN2O2)] C1[X(C11H14BN2O2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt=(modredundant) freq SCF=(XQC) gfprint gfinput 202.9409 0 2 AuxInfo=1/0/N:26,12,14,10,11,21,2,3,23,16,1,19,6,8,20,25/E:(2,3)(4,5)(7,8)(13,14)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.4,15.1/rA:30nC3C3C3HHNHNHC3C3C3HC3HC3HHB4O1CHC3HOCHHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;s19;s21;s21;s23;s23;s25;s26;s26;s26;s21;/rC:-.7334,.7617,-.2339;-2.1875,2.4375,.3042;-1.3216,2.9394,-.5967;-3.0584,2.9211,.7464;-1.3192,3.9262,-1.0591;-1.6785,1.2199,.7999;-2.3609,.4975,1.0092;-.2292,2.0602,-.708;.2401,2.0106,-1.6042;1.2028,-.8456,-1.0646;1.4325,.2838,1.2867;2.5451,-.7951,-1.1722;.6597,-1.2765,-1.9233;2.7694,.2859,1.1115;1.049,.7322,2.2155;3.4188,-.25,-.1038;3.0986,-1.1576,-2.0492;3.4758,.7011,1.8428;.3933,-.3333,.2318;4.6401,-.2408,-.2361;-.3996,-1.6402,.9556;-.7728,-1.3265,1.9475;-1.5299,-2.1866,.1752;-1.3667,-2.551,-.8506;-2.7469,-1.5672,.3624;-3.6458,-1.6732,-.6952;-3.864,-2.7308,-.9427;-4.5839,-1.1835,-.3959;-3.2613,-1.1719,-1.604;.3488,-2.4339,1.1271; /usr/local/CompChem/Gaussian/g16/g16 Output=22_OMe_p.log chk=22_OMe_p.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(modredundant) freq SCF=(XQC) gfprint gfinput 1/18=120,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 12 12 12 1 1 14 1 14 1 12 12 12 1 12 1 12 1 1 11 16 12 1 12 1 16 12 1 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 11.0093053 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 1 2 1 2 1 0 0 0 1 0 1 0 1 1 3 0 0 1 0 1 0 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 1 1 1 2 2 2 3 3 6 8 10 10 10 11 11 11 12 12 14 14 16 19 21 21 21 23 23 25 26 26 26 6 8 19 3 4 6 5 8 7 9 12 13 19 14 15 19 16 17 16 18 20 21 22 23 30 24 25 26 27 28 29 1.4738 1.4715 1.6387 1.3466 1.0898 1.4098 1.0897 1.4067 1.0155 1.0129 1.3475 1.1037 1.6119 1.3484 1.1004 1.6042 1.4839 1.0987 1.4784 1.0983 1.2285 1.6914 1.1053 1.4782 1.1043 1.1008 1.3783 1.3921 1.1079 1.0997 1.1069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 6 6 8 3 3 4 2 2 5 1 1 2 1 1 3 12 12 13 14 14 15 10 10 16 11 11 16 12 12 14 1 1 1 10 10 11 19 19 19 22 22 23 21 21 24 23 25 25 25 27 27 28 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 25 26 26 26 26 26 26 8 19 19 4 6 6 5 8 8 2 7 7 3 9 9 13 19 19 15 19 19 16 17 17 16 18 18 14 20 20 10 11 21 11 21 21 22 23 30 23 30 30 24 25 25 26 27 28 29 28 29 29 99.8688 116.7008 116.4631 128.3136 108.9647 121.9375 128.5163 108.6255 122.0549 104.678 110.756 116.3717 105.0699 113.6157 117.4177 116.2767 123.5437 120.1761 117.0431 123.8773 119.0792 122.8733 123.5911 113.534 122.8056 123.4873 113.6963 117.7965 120.7035 121.4986 109.2148 112.0409 108.3954 109.0126 109.5126 108.6339 108.8428 114.7219 107.7012 108.6921 107.0669 109.5486 120.0582 115.9356 113.9698 115.643 111.6928 108.0711 111.404 108.5367 108.5028 108.5468 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 8 8 19 19 6 6 19 19 6 6 6 8 8 8 4 4 6 6 3 3 4 4 2 2 5 5 13 13 19 19 12 12 12 13 13 13 15 15 19 19 14 14 14 15 15 15 10 10 17 17 11 11 18 18 1 1 1 10 10 10 11 11 11 19 19 22 22 30 30 21 24 23 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 23 23 25 25 25 6 6 6 6 8 8 8 8 19 19 19 19 19 19 3 3 3 3 6 6 6 6 8 8 8 8 12 12 12 12 19 19 19 19 19 19 14 14 14 14 19 19 19 19 19 19 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 25 25 26 26 26 2 7 2 7 3 9 3 9 10 11 21 10 11 21 5 8 5 8 1 7 1 7 1 9 1 9 16 17 16 17 1 11 21 1 11 21 16 18 16 18 1 10 21 1 10 21 14 20 14 20 12 20 12 20 22 23 30 22 23 30 22 23 30 24 25 24 25 24 25 26 26 27 28 29 33.446 159.6256 159.8734 -73.9471 -33.5955 -163.2521 -160.1836 70.1599 172.9098 -66.2063 53.6561 -69.4014 51.4825 171.3449 0.119 169.8705 -169.7519 -0.0003 -22.0148 -144.6143 167.3433 44.7439 22.0931 149.4689 -167.3605 -39.9847 -179.7654 -0.2556 -0.446 179.0639 125.3494 2.6364 -116.0918 -55.3565 -178.0695 63.2023 -178.3308 0.3983 1.9162 -179.3547 -124.3803 -3.3794 115.8968 55.8715 176.8723 -63.8514 -1.4697 178.9535 178.9756 -0.6012 0.722 -179.7048 -178.1205 1.4527 -72.5886 49.4113 171.6618 168.3453 -69.6547 52.5958 49.3827 171.3827 -66.3668 57.5347 -85.9208 179.6165 36.161 -63.7095 152.8349 154.8258 9.1593 57.8773 177.1979 -63.6409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 310 A 294 A 498 310 1047.7450752883 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 20 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00393 0.00440 0.00634 0.00920 0.01042 0.01139 0.01147 0.01340 0.01417 0.01628 0.01684 0.01947 0.02027 0.02089 0.02116 0.02313 0.02726 0.04173 0.04730 0.04918 0.05137 0.05304 0.05582 0.05791 0.10254 0.10276 0.10605 0.10851 0.11649 0.13966 0.14976 0.15858 0.15884 0.15975 0.15983 0.15997 0.16000 0.16007 0.16011 0.16025 0.16031 0.16189 0.18058 0.19022 0.21041 0.21892 0.22046 0.22668 0.22865 0.23178 0.23660 0.24623 0.24978 0.25166 0.29097 0.32809 0.32932 0.33037 0.33058 0.33227 0.33271 0.33585 0.33642 0.33714 0.33834 0.33878 0.34012 0.34093 0.34691 0.34835 0.34841 0.40648 0.42616 0.44413 0.45705 0.46055 0.46832 0.49403 0.52096 0.55491 0.66891 0.75695 0.91663 -6.26185019e-09 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 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 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 2.53000 2.53895 3.07761 2.56993 2.05084 2.60492 2.05068 2.60531 1.94900 1.91918 2.53988 2.07873 3.05308 2.54154 2.07976 3.04833 2.80695 2.07122 2.81279 2.07187 2.30404 3.15064 2.09121 2.79555 2.08291 2.07726 2.60929 2.65572 2.08310 2.07487 2.08736 1.83410 2.25530 2.19268 2.28095 1.85742 2.14479 2.28733 1.84976 2.14607 1.94073 2.08914 2.25278 1.94273 2.11725 2.22317 2.04002 2.14608 2.09693 2.04140 2.14673 2.09494 2.14663 2.15003 1.98652 2.14496 2.15156 1.98636 2.05976 2.11486 2.10856 1.84333 1.84541 1.92898 1.91750 1.97803 1.94342 1.90853 2.05912 1.85233 1.91144 1.85420 1.86646 2.11010 2.03908 1.98827 2.01298 1.93506 1.88227 1.94074 1.90424 1.89839 1.90260 0.00720 3.11662 -3.08552 0.02391 -0.00749 -3.14145 3.08752 -0.04645 1.65350 -2.59738 -0.49218 -1.43001 0.60229 2.70749 0.00057 3.13442 -3.13428 -0.00042 -0.00430 -3.10990 -3.13979 0.03779 0.00500 3.13839 3.13964 -0.01015 3.13164 -0.01170 0.00947 -3.13387 1.90442 -0.07829 -2.26465 -1.21715 3.08334 0.89698 3.12628 0.01294 -0.03159 3.13825 -1.89202 0.08934 2.29540 1.23281 -3.06901 -0.86296 0.05935 -3.08722 -3.08065 0.05597 -0.04788 3.09867 3.06790 -0.06874 -0.93320 1.26559 -2.92654 -2.99837 -0.79957 1.29148 1.11245 -2.97194 -0.88089 1.28855 -1.26540 -2.79725 0.93198 -0.79511 2.93412 -3.13486 0.55406 1.05385 3.13759 -1.06053 0.00003 0.00002 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -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 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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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-0.00012 -0.00012 -0.00010 -0.00012 -0.00012 -0.00010 -0.00007 -0.00007 -0.00005 0.00010 -0.00005 0.00013 -0.00003 0.00011 -0.00005 -0.00005 -0.00022 -0.00026 -0.00027 -0.00026 2.53005 2.53898 3.07761 2.56995 2.05084 2.60492 2.05068 2.60531 1.94900 1.91919 2.53988 2.07873 3.05311 2.54154 2.07976 3.04831 2.80695 2.07122 2.81279 2.07187 2.30404 3.15065 2.09122 2.79553 2.08290 2.07725 2.60930 2.65572 2.08310 2.07487 2.08737 1.83410 2.25530 2.19268 2.28096 1.85743 2.14478 2.28733 1.84977 2.14606 1.94072 2.08915 2.25277 1.94272 2.11726 2.22317 2.04002 2.14609 2.09692 2.04139 2.14672 2.09496 2.14662 2.15004 1.98652 2.14497 2.15156 1.98635 2.05976 2.11486 2.10856 1.84337 1.84542 1.92900 1.91751 1.97793 1.94345 1.90856 2.05915 1.85230 1.91141 1.85418 1.86648 2.11018 2.03907 1.98829 2.01298 1.93506 1.88227 1.94074 1.90423 1.89839 1.90261 0.00725 3.11658 -3.08546 0.02387 -0.00754 -3.14145 3.08746 -0.04645 1.65345 -2.59740 -0.49214 -1.43006 0.60227 2.70753 0.00047 3.13437 -3.13430 -0.00041 -0.00434 -3.10983 -3.13978 0.03791 0.00503 3.13836 3.13970 -0.01015 3.13160 -0.01172 0.00939 -3.13393 1.90450 -0.07824 -2.26457 -1.21710 3.08334 0.89701 3.12626 0.01293 -0.03164 3.13821 -1.89206 0.08936 2.29531 1.23274 -3.06902 -0.86307 0.05940 -3.08714 -3.08061 0.05604 -0.04786 3.09865 3.06791 -0.06876 -0.93332 1.26548 -2.92664 -2.99848 -0.79969 1.29138 1.11238 -2.97201 -0.88094 1.28866 -1.26545 -2.79712 0.93195 -0.79501 2.93407 -3.13490 0.55384 1.05359 3.13732 -1.06078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.000982 0.000151 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.327494e-09 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 1 1 1 2 2 2 3 3 6 8 10 10 10 11 11 11 12 12 14 14 16 19 21 21 21 23 23 25 26 26 26 6 8 19 3 4 6 5 8 7 9 12 13 19 14 15 19 16 17 16 18 20 21 22 23 30 24 25 26 27 28 29 1.3388 1.3436 1.6286 1.3599 1.0853 1.3785 1.0852 1.3787 1.0314 1.0156 1.344 1.1 1.6156 1.3449 1.1006 1.6131 1.4854 1.096 1.4885 1.0964 1.2192 1.6672 1.1066 1.4793 1.1022 1.0992 1.3808 1.4053 1.1023 1.098 1.1046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 3 3 4 2 2 5 1 1 2 1 1 3 12 12 13 14 14 15 10 10 16 11 11 16 12 12 14 1 1 1 10 10 11 19 19 19 22 22 23 21 21 24 23 25 25 25 27 27 28 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 25 26 26 26 26 26 26 8 19 19 4 6 6 5 8 8 2 7 7 3 9 9 13 19 19 15 19 19 16 17 17 16 18 18 14 20 20 10 11 21 11 21 21 22 23 30 23 30 30 24 25 25 26 27 28 29 28 29 29 105.086 129.2195 125.6316 130.6889 106.4224 122.8876 131.0544 105.9835 122.9606 111.1958 119.6987 129.0746 111.3105 121.3093 127.3785 116.8843 122.9614 120.145 116.9635 122.9985 120.0314 122.9931 123.1878 113.8191 122.8973 123.2753 113.8099 118.0153 121.1723 120.8117 105.615 105.734 110.5225 109.8649 113.3326 111.35 109.3507 117.9789 106.1308 109.5174 106.2377 106.9403 120.9 116.8309 113.9196 115.3354 110.8706 107.8462 111.196 109.1051 108.7698 109.0111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 19 19 6 6 19 19 6 6 6 8 8 8 4 4 6 6 3 3 4 4 2 2 5 5 13 13 19 19 12 12 12 13 13 13 15 15 19 19 14 14 14 15 15 15 10 10 17 17 11 11 18 18 1 1 1 10 10 10 11 11 11 19 19 22 22 30 30 21 24 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 23 23 25 25 6 6 6 6 8 8 8 8 19 19 19 19 19 19 3 3 3 3 6 6 6 6 8 8 8 8 12 12 12 12 19 19 19 19 19 19 14 14 14 14 19 19 19 19 19 19 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 25 25 26 26 2 7 2 7 3 9 3 9 10 11 21 10 11 21 5 8 5 8 1 7 1 7 1 9 1 9 16 17 16 17 1 11 21 1 11 21 16 18 16 18 1 10 21 1 10 21 14 20 14 20 12 20 12 20 22 23 30 22 23 30 22 23 30 24 25 24 25 24 25 26 26 27 28 0.4123 178.5694 -176.7872 1.3699 -0.4291 -179.992 176.9016 -2.6613 94.7389 -148.8187 -28.1996 -81.9338 34.5086 155.1278 0.0324 179.589 -179.5808 -0.0241 -0.2461 -178.1839 -179.8968 2.1654 0.2867 179.8167 179.8882 -0.5817 179.4299 -0.6701 0.5425 -179.5575 109.115 -4.4855 -129.7547 -69.7374 176.6621 51.3929 179.1227 0.7414 -1.8102 179.8085 -108.405 5.119 131.5166 70.6345 -175.8415 -49.4439 3.4002 -176.8847 -176.5083 3.2068 -2.7431 177.5408 175.7778 -3.9383 -53.4683 72.5132 -167.6782 -171.7937 -45.8121 73.9964 63.7386 -170.2799 -50.4713 73.8287 -72.5021 -160.2708 53.3984 -45.5567 168.1125 -179.614 31.7453 60.3813 179.7708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0224605407 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 0 202.9409 AuxInfo=1/0/N:26,12,14,10,11,21,2,3,23,16,1,19,6,8,20,25/E:(2,3)(4,5)(7,8)(13,14)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.4,15.1/rA:30nC3C3C3HHNHNHC3C3C3HC3HC3HHB4O1CHC3HOCHHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;s19;s21;s21;s23;s23;s25;s26;s26;s26;s21;/rC:-.7334,.7617,-.2339;-2.1875,2.4375,.3042;-1.3216,2.9395,-.5967;-3.0584,2.9211,.7464;-1.3192,3.9262,-1.0591;-1.6785,1.2198,.7999;-2.361,.4975,1.0092;-.2292,2.0602,-.708;.2401,2.0106,-1.6042;1.2028,-.8456,-1.0646;1.4325,.2838,1.2867;2.5451,-.7951,-1.1722;.6597,-1.2765,-1.9233;2.7694,.2859,1.1114;1.049,.7322,2.2155;3.4188,-.25,-.1038;3.0986,-1.1576,-2.0492;3.4758,.7011,1.8428;.3933,-.3333,.2318;4.6401,-.2408,-.2361;-.3996,-1.6402,.9556;-.7728,-1.3265,1.9475;-1.5299,-2.1866,.1753;-1.3667,-2.551,-.8506;-2.7469,-1.5672,.3625;-3.6458,-1.6732,-.6952;-3.864,-2.7308,-.9428;-4.5839,-1.1835,-.3959;-3.2613,-1.1719,-1.604;.3488,-2.4339,1.127; 0.000000 2.283122 0.000000 2.284812 1.346613 0.000000 3.321061 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5.364451 0.000000 3.019976 4.343958 4.997218 4.970725 6.076933 2.936163 2.594162 4.337867 4.977634 3.634126 2.809458 4.585057 4.127652 3.980752 2.762101 4.789191 5.566850 4.708831 2.299971 5.936859 1.105258 0.000000 3.081252 4.672473 5.188054 5.361966 6.239783 3.466456 2.931017 4.528558 4.890420 3.286894 4.014275 4.511918 3.166500 5.047238 4.396967 5.321527 5.237405 6.014767 2.671504 6.482659 1.478177 2.110400 0.000000 3.428542 5.185830 5.496489 5.946053 6.480738 4.128048 3.706910 4.751581 4.894653 3.091388 4.521032 4.299787 2.623185 5.385663 5.100625 5.362223 4.828742 6.425002 3.031072 6.464995 2.242087 3.111494 1.100840 0.000000 3.135819 4.044069 4.823033 4.515432 5.851243 3.016712 2.197854 4.543472 5.058733 4.261173 4.663478 5.563810 4.112654 5.867291 4.809378 6.322070 6.336695 6.786682 3.376478 7.528969 2.422147 2.543075 1.378286 2.084304 0.000000 3.824085 4.474796 5.166115 4.850844 6.074488 3.804674 3.044373 5.060861 5.431153 4.932674 5.792038 6.271040 4.494791 6.946807 6.024945 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4.390756 4.485387 2.283838 5.008289 1.104267 1.776909 2.120558 2.620663 3.304407 4.456063 4.703240 5.311777 4.699363 0.000000 C11H14BN2O2(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 0 202.9409 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6.6196 -2.4124 9.9388 -22.7177 -11.1302 -3736.6825 -1306.5965 -491.3347 35.3358 49.5880 -64.0232 -40.3732 -13.7048 -7.0565 -702.1023 -592.4242 -301.3188 45.9070 11.6266 3.4349 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 0 202.9409 AuxInfo=1/0/N:26,12,14,10,11,21,2,3,23,16,1,19,6,8,20,25/E:(2,3)(4,5)(7,8)(13,14)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.4,15.1/rA:30nC3C3C3HHNHNHC3C3C3HC3HC3HHB4O1CHC3HOCHHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;s19;s21;s21;s23;s23;s25;s26;s26;s26;s21;/rC:-.4885,1.0475,.1578;-2.1361,2.5,-.2928;-.9726,3.2031,-.2563;-3.1549,2.8268,-.4747;-.7741,4.2604,-.3988;-1.8064,1.187,-.0326;-2.4178,.3571,-.0017;.0168,2.2854,.0256;1.012,2.4625,.1244;.9179,-.7657,-1.031;1.6153,.1384,1.3523;2.2096,-.6753,-1.3914;.2175,-1.1562,-1.784;2.8811,.2086,.9035;1.442,.4176,2.4027;3.2673,-.1562,-.487;2.5799,-.9787,-2.3774;3.7261,.5138,1.5319;.3762,-.3073,.4205;4.4195,-.036,-.8671;-.5622,-1.4634,1.1705;-1.0168,-1.0316,2.0823;-1.6071,-2.1365,.3683;-1.3414,-2.8896,-.387;-2.723,-1.3898,.046;-3.699,-2.0622,-.709;-4.0826,-2.9395,-.1628;-4.5254,-1.3623,-.8904;-3.2921,-2.3977,-1.6796;.1332,-2.2466,1.514; 0.000000 2.242123 0.000000 2.247711 1.359948 0.000000 3.267287 1.085260 2.225236 0.000000 3.273169 2.228355 1.085172 2.780203 0.000000 1.338820 1.378464 2.193081 2.168542 3.262691 0.000000 2.055328 2.180863 3.202088 2.620391 4.253900 1.031365 0.000000 1.343553 2.186949 1.378669 3.256291 2.169391 2.129297 3.105939 0.000000 2.062693 3.175864 2.152245 4.225476 2.587695 3.097510 4.026451 1.015589 0.000000 2.584391 4.531774 4.463834 5.459247 5.340811 3.497394 3.667052 3.352254 3.430014 0.000000 2.584426 4.728201 4.321655 5.772286 5.075956 3.837343 4.259907 2.987347 2.696780 2.642636 0.000000 3.556403 5.493154 5.143643 6.471684 5.852235 4.630612 4.940649 3.947396 3.684806 1.344048 2.922889 0.000000 3.020760 4.596797 4.770035 5.380613 5.678106 3.557213 3.522960 3.893468 4.167443 1.100017 3.669548 2.086529 0.000000 3.551715 5.643981 5.016342 6.722210 5.610112 4.879205 5.377781 3.645258 3.029958 2.923268 1.344924 2.549283 4.022405 0.000000 3.027123 4.940127 4.545293 5.934224 5.246540 4.132183 4.547854 3.342170 3.091420 3.669402 1.100564 4.022265 4.637211 2.088624 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0.000000 2.882004 4.400684 4.837757 5.098704 5.849794 3.165282 2.869554 4.037448 4.489777 3.675104 2.971516 4.754311 4.060432 4.256998 2.872052 5.071646 5.729616 5.018672 2.286266 6.264530 1.106621 0.000000 3.381354 4.713126 5.413297 5.266881 6.496332 3.353553 2.647993 4.723095 5.298072 3.195750 4.065365 4.449592 2.987072 5.092184 4.467542 5.330419 5.139162 6.068083 2.698591 6.500705 1.479341 2.122952 0.000000 4.065082 5.448632 6.105204 5.997742 7.172430 4.118319 3.442058 5.366112 5.868913 3.166976 4.575555 4.303586 2.717749 5.393854 5.144587 5.359243 4.794760 6.398824 3.204751 6.446839 2.250993 3.107246 1.099241 0.000000 3.308402 3.948306 4.924359 4.270449 5.993344 2.736095 1.773904 4.584060 5.366150 3.847756 4.781402 5.187137 3.471251 5.890323 5.115389 6.139140 5.844863 6.886374 3.304072 7.326781 2.436991 2.680615 1.380778 2.084630 0.000000 4.552928 4.840399 5.946571 4.924740 6.973309 3.820642 2.827484 5.766203 6.584912 4.806326 6.110116 6.107427 4.161204 7.145309 6.500944 7.225800 6.586567 8.172557 4.578568 8.369105 3.705554 4.005990 2.354202 2.519267 1.405348 0.000000 5.377407 5.778733 6.885663 5.848767 7.927221 4.714514 3.696596 6.643826 7.430915 5.521211 6.650899 6.799028 4.929390 7.716262 6.955045 7.865913 7.289574 8.704779 5.210535 9.011782 4.043492 4.251994 2.656070 2.750769 2.072182 1.102331 0.000000 4.816878 4.580746 5.819577 4.427155 6.777124 3.824672 2.861453 5.897199 6.805995 5.477712 6.707409 6.788422 4.830733 7.780903 7.044291 7.895798 7.269384 8.801981 5.182400 9.042764 4.468168 4.610449 3.271056 3.567015 2.031332 1.097974 1.792475 0.000000 4.806860 5.219887 6.226976 5.363403 7.232699 4.215512 3.341950 5.982373 6.738065 4.561659 6.301331 5.772212 3.724237 7.181533 6.855853 7.033714 6.081268 8.249039 4.715620 8.106053 4.055684 4.603816 2.664842 2.391224 2.077890 1.104586 1.794107 1.793266 0.000000 3.616233 5.562737 5.835725 6.364384 6.842682 4.236031 3.947671 4.771520 4.987802 3.047214 2.812623 3.901489 3.474581 3.735188 3.098417 4.265720 4.768342 4.530901 2.239586 5.378561 1.102226 1.766819 2.086520 2.490369 3.323694 4.434200 4.589633 5.316538 4.685612 0.000000 C11H14BN2O2(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 0 202.9409 AuxInfo=1/0/N:26,12,14,10,11,21,2,3,23,16,1,19,6,8,20,25/E:(2,3)(4,5)(7,8)(13,14)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.4,15.1/rA:30nC3C3C3HHNHNHC3C3C3HC3HC3HHB4O1CHC3HOCHHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;s19;s21;s21;s23;s23;s25;s26;s26;s26;s21;/rC:-.3684,1.0485,.1882;-1.8217,2.6803,-.3141;-.5826,3.2389,-.2683;-2.7907,3.1239,-.5191;-.2558,4.2619,-.424;-1.6567,1.3421,-.0275;-2.3641,.5923,.0058;.2845,2.214,.0454;1.2921,2.2719,.1589;.8276,-.9416,-.9467;1.5917,-.0855,1.4338;2.1262,-1.0137,-1.2858;.097,-1.2584,-1.7056;2.8636,-.1762,1.0063;1.437,.2311,2.4764;3.2246,-.6094,-.3712;2.4725,-1.3769,-2.2602;3.7294,.0364,1.6445;.3226,-.3956,.4875;4.3887,-.6355,-.7328;-.7599,-1.4169,1.2391;-1.1733,-.9174,2.1359;-1.8657,-1.9736,.4295;-1.681,-2.7665,-.3091;-2.8783,-1.104,.0758;-3.9164,-1.6675,-.6856;-4.4113,-2.4825,-.1324;-4.6495,-.8767,-.8925;-3.5379,-2.0668,-1.6434;-.1694,-2.2717,1.6072; 0.7454071 0.3861934 0.2951822 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= 309 309 309 309 309 MxSgAt= 30 MxSgA2= 30. 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= 309 309 309 309 309 MxSgAt= 30 MxSgA2= 30. 1 0.7552 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 C C C H H N H N H C C C H C H C H H B O C H C H O C H H H H 13 13 13 1 1 14 1 14 1 13 13 13 1 13 1 13 1 1 11 17 13 1 13 1 17 13 1 1 1 1 -0.00051 0.00052 -0.00051 -0.00002 0.00008 0.00825 0.00006 -0.00110 0.00001 -0.00292 0.00823 0.00088 0.00002 0.00358 -0.00008 -0.00055 -0.00014 0.00023 0.05046 0.00344 -0.02930 0.00336 0.28703 -0.00641 0.07220 -0.00228 0.00194 -0.00034 0.00136 0.00757 -0.57325 0.58731 -0.57171 -0.07168 0.35725 2.66540 0.24588 -0.35558 0.04646 -3.28638 9.25061 0.98579 0.07604 4.02686 -0.36100 -0.61519 -0.62768 1.04404 72.37540 -2.08762 -32.93448 15.01478 322.68212 -28.66296 -43.77016 -2.55976 8.67990 -1.49751 6.08566 33.85256 -0.20455 0.20957 -0.20400 -0.02558 0.12748 0.95108 0.08774 -0.12688 0.01658 -1.17266 3.30085 0.35176 0.02713 1.43688 -0.12881 -0.21951 -0.22397 0.37254 25.82534 -0.74492 -11.75184 5.35765 115.14100 -10.22766 -15.61828 -0.91339 3.09721 -0.53435 2.17151 12.07943 -0.19122 0.19590 -0.19070 -0.02391 0.11917 0.88908 0.08202 -0.11861 0.01550 -1.09622 3.08567 0.32882 0.02537 1.34322 -0.12042 -0.20520 -0.20937 0.34825 24.14183 -0.69636 -10.98576 5.00839 107.63517 -9.56093 -14.60015 -0.85384 2.89530 -0.49952 2.02996 11.29200 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 -0.004706 -0.001245 -0.001367 -0.000674 -0.000510 -0.002511 -0.003199 -0.003195 -0.000727 0.006097 0.007584 -0.001931 0.002001 -0.000395 -0.000197 0.003823 0.000869 0.000623 0.006109 -0.017343 0.002961 -0.005926 -0.422044 -0.056568 -0.230892 0.010578 0.007325 0.007407 0.000749 0.014979 0.003196 0.002214 0.002970 0.001583 0.001043 0.005938 0.007353 0.009956 0.001380 -0.004459 -0.015445 0.003991 -0.003531 0.004423 -0.000320 -0.002143 -0.000879 -0.000103 0.012295 0.025397 0.018529 -0.001810 0.570879 -0.000586 0.346301 -0.007996 -0.005926 -0.003363 -0.004359 -0.009240 0.001510 -0.000969 -0.001602 -0.000909 -0.000533 -0.003427 -0.004154 -0.006761 -0.000653 -0.001638 0.007861 -0.002060 0.001530 -0.004028 0.000516 -0.001680 0.000010 -0.000519 -0.018404 -0.008054 -0.021490 0.007736 -0.148836 0.057153 -0.115409 -0.002582 -0.001399 -0.004044 0.003611 -0.005739 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 0.006997 -0.001221 -0.000384 -0.000795 -0.000040 -0.004355 -0.001844 0.005427 0.001275 0.005772 0.000258 0.000905 0.001910 -0.004346 0.001881 -0.000569 0.000266 0.001074 0.034993 -0.004372 0.032684 0.004625 0.280740 0.004819 0.196283 -0.000959 0.002704 -0.003407 -0.003738 -0.001674 0.007056 0.000662 -0.001490 -0.000102 -0.000034 -0.001889 -0.000352 -0.003160 -0.000621 -0.002842 0.014635 -0.001471 -0.005194 0.003133 0.001559 -0.000072 -0.001387 0.001146 -0.015109 0.002338 0.005456 0.006903 -0.153159 -0.023082 -0.077119 0.011537 0.008856 0.003811 0.007630 0.009739 0.002653 -0.000521 -0.000816 0.000310 -0.000301 -0.004661 0.004925 0.001746 -0.001567 0.001682 0.004914 -0.004440 -0.001567 -0.005102 0.002223 0.001745 -0.000017 0.000730 -0.016478 -0.022404 -0.000294 0.009778 -0.587178 0.019748 -0.319889 0.000606 0.001750 -0.001448 -0.004119 -0.000497 0.8466 -0.3429 -0.407 0.0702 -0.6861 0.7241 0.5275 0.6416 0.5568 -0.0109 -3.0E-4 0.0113 -1.467 -0.043 1.51 -0.523 -0.015 0.539 -0.489 -0.014 0.504 1 C 13 0.848 0.1886 -0.4953 0.4252 0.3158 0.8482 -0.3164 0.9299 -0.1875 -0.0019 -8.0E-4 0.0027 -0.255 -0.111 0.367 -0.091 -0.04 0.131 -0.085 -0.037 0.122 2 C 13 0.6629 0.1408 0.7353 0.748 -0.0837 -0.6584 -0.0312 0.9865 -0.1608 -0.0031 -0.0 0.0031 -0.416 -0.002 0.418 -0.149 -0.001 0.149 -0.139 -0.001 0.139 3 C 13 0.1731 -0.066 0.9827 0.9381 0.315 -0.144 -0.3001 0.9468 0.1164 -9.0E-4 -9.0E-4 0.0019 -0.506 -0.494 1.0 -0.18 -0.176 0.357 -0.169 -0.165 0.333 4 H 1 0.3927 0.1744 0.903 0.9194 -0.0524 -0.3897 -0.0207 0.9833 -0.1809 -6.0E-4 -5.0E-4 0.0011 -0.324 -0.263 0.587 -0.115 -0.094 0.209 -0.108 -0.088 0.196 5 H 1 0.587 0.4194 0.6925 0.7531 0.031 -0.6572 -0.2971 0.9073 -0.2977 -0.0079 -0.001 0.0089 -0.303 -0.04 0.343 -0.108 -0.014 0.122 -0.101 -0.013 0.114 6 N 14 -0.1186 -0.3577 0.9263 0.9823 0.0939 0.1621 -0.145 0.9291 0.3403 -0.006 -0.0034 0.0094 -3.207 -1.832 5.039 -1.144 -0.654 1.798 -1.07 -0.611 1.681 7 H 1 0.5793 -0.2304 0.7819 0.7445 -0.2409 -0.6226 0.3317 0.9428 0.032 -0.0096 -0.0023 0.0119 -0.371 -0.089 0.46 -0.132 -0.032 0.164 -0.124 -0.03 0.153 8 N 14 -0.2363 0.5404 0.8075 0.8973 -0.1975 0.3948 0.3728 0.8179 -0.4383 -0.0015 -0.0013 0.0028 -0.811 -0.683 1.494 -0.289 -0.244 0.533 -0.27 -0.228 0.498 9 H 1 -0.4116 0.8227 -0.3922 0.0083 0.4337 0.901 0.9113 0.3676 -0.1853 -0.0081 -9.0E-4 0.009 -1.093 -0.115 1.208 -0.39 -0.041 0.431 -0.365 -0.038 0.403 10 C 13 0.1588 0.9462 -0.282 0.7034 -0.3089 -0.6402 0.6928 0.0967 0.7146 -0.0169 -0.0058 0.0227 -2.263 -0.785 3.048 -0.808 -0.28 1.088 -0.755 -0.262 1.017 11 C 13 0.3222 0.4036 0.8563 0.9307 -0.3005 -0.2086 0.1731 0.8642 -0.4725 -0.0047 -0.0019 0.0066 -0.631 -0.254 0.886 -0.225 -0.091 0.316 -0.211 -0.085 0.295 12 C 13 -0.3273 0.9441 -0.039 0.6256 0.2474 0.7398 0.7081 0.2177 -0.6717 -0.0041 -0.0034 0.0075 -2.203 -1.807 4.01 -0.786 -0.645 1.431 -0.735 -0.603 1.337 13 H 1 -0.2272 0.3324 0.9154 0.8542 0.5195 0.0234 -0.4677 0.7872 -0.4019 -0.0067 -0.003 0.0096 -0.893 -0.396 1.29 -0.319 -0.141 0.46 -0.298 -0.132 0.43 14 C 13 -0.4155 0.8155 -0.4028 0.7486 0.0549 -0.6608 0.5168 0.5761 0.6333 -0.0024 -0.0014 0.0038 -1.268 -0.766 2.033 -0.452 -0.273 0.726 -0.423 -0.255 0.678 15 H 1 0.051 0.7553 -0.6534 0.1051 0.6466 0.7556 0.9932 -0.1072 -0.0464 -0.0037 -2.0E-4 0.0039 -0.495 -0.026 0.522 -0.177 -0.009 0.186 -0.165 -0.009 0.174 16 C 13 0.525 -0.5589 0.6419 0.2773 0.8253 0.4919 0.8047 0.0802 -0.5883 -0.0011 -8.0E-4 0.0019 -0.592 -0.427 1.019 -0.211 -0.152 0.364 -0.198 -0.142 0.34 17 H 1 -0.472 -0.116 0.8739 -0.4974 0.8535 -0.1553 0.7279 0.508 0.4605 -0.0012 -9.0E-4 0.0021 -0.659 -0.46 1.119 -0.235 -0.164 0.399 -0.22 -0.153 0.373 18 H 1 0.746 -0.6645 0.0428 0.1724 0.2548 0.9515 0.6432 0.7025 -0.3047 -0.0259 -0.0256 0.0515 -4.439 -4.375 8.815 -1.584 -1.561 3.145 -1.481 -1.459 2.94 19 B 11 -0.0857 0.4398 0.894 0.9922 0.1194 0.0364 -0.0907 0.8901 -0.4466 -0.0193 -0.0178 0.0371 1.396 1.287 -2.683 0.498 0.459 -0.957 0.466 0.429 -0.895 20 O 17 -0.6092 0.444 0.657 0.4925 -0.4376 0.7523 0.6216 0.7819 0.0479 -0.0267 -0.0177 0.0445 -3.589 -2.382 5.971 -1.281 -0.85 2.13 -1.197 -0.794 1.992 21 C 13 0.9162 -0.3655 -0.1642 0.2083 0.7846 -0.584 0.3423 0.5009 0.7949 -0.009 -0.0079 0.0169 -4.807 -4.194 9.001 -1.715 -1.497 3.212 -1.603 -1.399 3.002 22 H 1 0.958 -0.2818 -0.054 0.18 0.4437 0.8779 0.2234 0.8507 -0.4758 -0.496 -0.477 0.973 -66.558 -64.01 130.567 -23.749 -22.84 46.59 -22.201 -21.351 43.553 23 C 13 0.9671 -0.1429 0.2105 0.1917 0.9532 -0.2337 -0.1673 0.2664 0.9492 -0.0623 -0.0045 0.0668 -33.242 -2.379 35.621 -11.862 -0.849 12.71 -11.088 -0.793 11.882 24 H 1 0.7422 -0.463 -0.4844 0.6197 0.1991 0.7591 0.255 0.8637 -0.4348 -0.303 -0.2623 0.5653 21.925 18.979 -40.904 7.824 6.772 -14.596 7.314 6.331 -13.644 25 O 17 -0.4482 -0.4816 0.7531 -0.2259 0.8762 0.4258 0.8649 -0.0208 0.5015 -0.0098 -0.0075 0.0173 -1.32 -1.0 2.32 -0.471 -0.357 0.828 -0.44 -0.334 0.774 26 C 13 -0.5075 -0.1213 0.8531 -0.2037 0.9789 0.018 0.8372 0.1646 0.5215 -0.0069 -0.0065 0.0134 -3.69 -3.445 7.135 -1.317 -1.229 2.546 -1.231 -1.149 2.38 27 H 1 -0.176 0.364 0.9146 0.3538 0.8904 -0.2863 0.9186 -0.2732 0.2855 -0.0054 -0.0043 0.0096 -2.856 -2.268 5.124 -1.019 -0.809 1.829 -0.953 -0.757 1.709 28 H 1 0.4241 0.9043 0.0492 -0.6715 0.2776 0.687 0.6076 -0.3244 0.725 -0.0063 -0.0055 0.0118 -3.381 -2.941 6.322 -1.206 -1.049 2.256 -1.128 -0.981 2.109 29 H 1 -3.88796562e+00 2.06229044e+00 -9.25411700e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 6 6 6 1 1 7 1 7 1 6 6 6 1 6 1 6 1 1 5 8 6 1 6 1 8 6 1 1 1 1 0.047485139 0.098715826 0.101723655 0.005343528 0.002430055 0.026761138 0.022087413 0.013005243 0.008948694 0.000051105 -0.001938074 -0.001683617 -0.000461571 -0.002143866 -0.000955677 0.003275218 -0.014490071 -0.111754866 -0.001701492 -0.011498594 0.014114847 -0.084919442 -0.068107893 -0.018694797 0.014994374 0.002271871 -0.000126729 0.001641899 0.000947345 -0.005054678 -0.000050600 0.013783100 0.001544140 -0.002312132 -0.000313281 -0.001269088 0.000927779 -0.000023432 0.001541970 -0.004944921 0.000979999 0.000892975 0.000046750 -0.000860870 0.000566081 0.013082143 -0.001118925 -0.005089253 -0.001503642 -0.000345775 0.001386952 -0.002268967 -0.002110148 0.000667863 0.002312623 -0.039830979 -0.015350506 -0.013258135 0.000713077 0.002481801 -0.000671883 0.004161985 -0.000054375 0.000307598 -0.001719834 0.000964612 -0.000322094 0.003031537 -0.003867822 -0.000235465 -0.001418588 0.001409141 0.006209762 0.004944219 0.005123627 -0.005975609 -0.002341853 -0.004070737 0.000588507 0.002286779 0.000405127 0.000269482 -0.000805266 0.000052258 0.000106970 -0.000597282 -0.000474938 -0.000104340 0.002393695 -0.000137799 0.111754866 0.024039921 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7545 0.7544 0.7543 0.7542 0.7542 0.7542 0.7541 0.7541 0.7541 0.7541 0.7540 0.7540 0.7540 0.7540 0.7540 0.7540 0.7540 0.7540 open 1 1 1 -711.593802678421 -711.593803182576 -0.000000504155 -711.593803215270 -0.000000032694 -711.593803217051 -0.000000001781 -711.593803217673 -0.000000000622 -711.593803217731 -0.000000000058 -711.593803217751 -0.000000000021 -711.593803217743 0.000000000009 -711.593803218 8 0.7540 7.042754687042e+02 -3.762108135664e+03 1.292491341725e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572664002 LenY= 1572567461 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. 0.7540 (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 C C C H H N H N H C C C H C H C H H B O C H C H O C H H H H 13 13 13 1 1 14 1 14 1 13 13 13 1 13 1 13 1 1 11 17 13 1 13 1 17 13 1 1 1 1 -0.00578 -0.00001 0.00047 -0.00002 0.00006 0.00774 0.00011 0.00117 0.00003 -0.00158 -0.00073 0.00006 0.00005 0.00274 0.00004 -0.00028 -0.00004 0.00001 0.05023 0.00197 -0.03404 0.00907 0.28306 -0.00583 0.04709 0.00135 0.00111 -0.00041 0.00155 0.00420 -6.49728 -0.00834 0.53139 -0.07216 0.25951 2.49992 0.51325 0.37726 0.15098 -1.77900 -0.82033 0.07002 0.23698 3.08102 0.16013 -0.31953 -0.19584 0.06190 72.04766 -1.19369 -38.26449 40.52364 318.21826 -26.03974 -28.54472 1.51310 4.94658 -1.81305 6.92767 18.75778 -2.31839 -0.00298 0.18961 -0.02575 0.09260 0.89203 0.18314 0.13462 0.05387 -0.63479 -0.29271 0.02499 0.08456 1.09938 0.05714 -0.11401 -0.06988 0.02209 25.70840 -0.42594 -13.65372 14.45984 113.54819 -9.29163 -10.18546 0.53991 1.76506 -0.64694 2.47197 6.69324 -2.16726 -0.00278 0.17725 -0.02407 0.08656 0.83388 0.17120 0.12584 0.05036 -0.59341 -0.27363 0.02336 0.07905 1.02772 0.05341 -0.10658 -0.06533 0.02065 24.03251 -0.39817 -12.76366 13.51723 106.14619 -8.68592 -9.52149 0.50471 1.65000 -0.60477 2.31082 6.25692 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 0.000235 -0.001551 -0.000644 -0.000837 -0.000424 -0.004366 -0.006025 -0.002093 0.000065 0.006034 0.007898 0.000634 0.001760 -0.001866 0.001348 0.003082 0.000932 0.001188 0.011778 -0.008920 0.011696 -0.005511 -0.113312 -0.044560 -0.144640 0.004639 0.011933 0.005659 -0.000213 0.012280 0.003939 0.002325 0.001811 0.001767 0.000961 0.006814 0.013940 0.002896 0.001142 -0.004158 -0.010257 0.000497 -0.004512 0.007383 -0.001056 -0.002229 -0.001017 -0.000484 0.003849 0.015627 0.003847 0.000337 -0.109363 0.026678 -0.113678 -0.008255 -0.005915 -0.004076 -0.005755 -0.009431 -0.004174 -0.000775 -0.001167 -0.000930 -0.000537 -0.002448 -0.007915 -0.000803 -0.001207 -0.001875 0.002358 -0.001131 0.002752 -0.005517 -0.000292 -0.000853 0.000085 -0.000705 -0.015627 -0.006707 -0.015543 0.005174 0.222675 0.017882 0.258318 0.003616 -0.006018 -0.001583 0.005968 -0.002849 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 0.002708 0.000111 0.000315 -0.000471 0.000345 0.001833 0.000899 0.001111 0.001490 0.005496 -0.001708 0.001070 0.002586 -0.003173 0.001845 -0.000317 0.000215 0.000772 0.034821 -0.004704 0.032175 0.005382 0.400399 0.002095 0.158938 -0.001648 0.003898 -0.002941 0.001005 -0.002448 -0.001546 -0.000045 -0.000059 0.000102 -0.000053 -0.002151 0.001328 -0.000358 -0.000007 -0.003006 0.006057 -0.001889 -0.006266 0.001222 0.002040 -0.000550 -0.001387 0.001040 -0.019166 0.001747 -0.003730 0.007067 -0.535721 -0.033762 -0.247118 0.014698 0.007004 0.005533 0.008492 0.011580 0.000658 -0.001130 -0.000269 -0.000544 -0.000235 -0.004304 -0.000809 0.001885 -0.000192 0.000248 0.001515 -0.001406 -0.001974 -0.003037 0.001094 0.000770 -0.000033 0.000324 -0.017030 -0.011267 -0.005328 0.011638 -0.526308 0.042780 -0.287693 -0.000255 0.000960 -0.002182 0.001167 -0.001565 0.3677 -0.18 0.9124 0.8024 -0.4344 -0.4091 0.47 0.8825 -0.0153 -0.0049 -4.0E-4 0.0054 -0.661 -0.059 0.721 -0.236 -0.021 0.257 -0.221 -0.02 0.24 1 C 13 0.9994 -0.0202 0.0286 -0.0209 0.3104 0.9504 0.0281 0.9504 -0.3098 -0.0016 -0.0011 0.0027 -0.209 -0.153 0.362 -0.074 -0.055 0.129 -0.07 -0.051 0.121 2 C 13 0.0589 0.083 0.9948 0.9903 -0.1301 -0.0477 0.1255 0.988 -0.0899 -0.0012 -7.0E-4 0.0019 -0.16 -0.092 0.252 -0.057 -0.033 0.09 -0.053 -0.031 0.084 3 C 13 -0.0836 0.1763 0.9808 0.9819 0.1826 0.0508 -0.1701 0.9673 -0.1883 -0.001 -9.0E-4 0.002 -0.553 -0.491 1.044 -0.197 -0.175 0.372 -0.185 -0.164 0.348 4 H 1 -0.0021 0.1517 0.9884 0.9741 -0.2233 0.0364 0.2262 0.9629 -0.1473 -6.0E-4 -5.0E-4 0.0011 -0.306 -0.269 0.575 -0.109 -0.096 0.205 -0.102 -0.09 0.192 5 H 1 0.7804 0.0971 0.6177 -0.5972 0.4086 0.6902 0.1854 0.9075 -0.3768 -0.0058 -0.0031 0.009 -0.225 -0.121 0.346 -0.08 -0.043 0.124 -0.075 -0.04 0.115 6 N 14 -0.4635 0.0501 0.8847 0.8851 -0.0217 0.465 0.0425 0.9985 -0.0343 -0.0087 -0.0053 0.014 -4.619 -2.854 7.473 -1.648 -1.018 2.667 -1.541 -0.952 2.493 7 H 1 0.8248 -0.3194 0.4665 -0.5449 -0.2291 0.8066 0.1507 0.9195 0.363 -0.0027 -0.0011 0.0038 -0.105 -0.042 0.147 -0.038 -0.015 0.053 -0.035 -0.014 0.049 8 N 14 -0.268 0.2415 0.9327 0.7748 -0.5213 0.3576 0.5726 0.8185 -0.0473 -0.0013 -9.0E-4 0.0022 -0.669 -0.502 1.171 -0.239 -0.179 0.418 -0.223 -0.167 0.391 9 H 1 -0.4282 0.8549 -0.2928 0.0957 0.3651 0.926 0.8986 0.3685 -0.2381 -0.007 -0.0021 0.0091 -0.939 -0.28 1.219 -0.335 -0.1 0.435 -0.313 -0.093 0.407 10 C 13 0.1471 0.9727 -0.1798 -0.5164 0.2305 0.8247 0.8436 -0.0285 0.5362 -0.0108 -0.001 0.0118 -1.449 -0.136 1.584 -0.517 -0.048 0.565 -0.483 -0.045 0.528 11 C 13 0.4366 0.2502 0.8642 -0.6129 0.7858 0.0821 0.6586 0.5656 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0.4815 0.588 -0.3936 -0.4486 0.8024 -0.2899 -0.2504 0.5404 20.978 18.122 -39.1 7.485 6.466 -13.952 6.998 6.045 -13.042 25 O 17 -0.6633 -0.345 0.6641 -0.2057 0.9373 0.2815 0.7195 -0.0502 0.6927 -0.0109 -0.008 0.0189 -1.467 -1.07 2.537 -0.524 -0.382 0.905 -0.489 -0.357 0.846 26 C 13 -0.3504 0.188 0.9175 -0.1119 0.9642 -0.2403 0.9299 0.1869 0.3169 -0.0085 -0.0066 0.0151 -4.533 -3.525 8.058 -1.618 -1.258 2.875 -1.512 -1.176 2.688 27 H 1 -0.0715 0.8147 0.5755 -0.5288 -0.5202 0.6707 0.8458 -0.2563 0.468 -0.0054 -0.0043 0.0096 -2.86 -2.269 5.129 -1.02 -0.81 1.83 -0.954 -0.757 1.711 28 H 1 0.7671 -0.4078 -0.4952 0.2902 0.909 -0.2991 0.5721 0.0858 0.8157 -0.0062 -0.0058 0.012 -3.323 -3.104 6.427 -1.186 -1.108 2.293 -1.108 -1.036 2.144 29 H 1 PT12966S 2024-09-25T01:59:19.000 -19.30246 -19.20316 -14.53663 -14.52683 -10.38328 -10.37184 -10.37018 -10.36439 -10.34561 -10.33567 -10.27395 -10.27003 -10.26991 -10.26890 -10.26374 -6.79696 -1.17209 -1.16659 -1.08957 -1.02858 -0.89658 -0.86867 -0.85359 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2.87184 2.87978 2.90211 2.91829 2.93513 2.96360 2.98374 2.99003 3.00036 3.01683 3.04098 3.10576 3.14334 3.15792 3.19419 3.21591 3.27085 3.27917 3.41162 3.42098 3.47305 3.56103 3.59267 3.61648 3.70696 3.77299 -19.29972 -19.20302 -14.53660 -14.52676 -10.38335 -10.37184 -10.37017 -10.36443 -10.34563 -10.32412 -10.27382 -10.27007 -10.26990 -10.26893 -10.26422 -6.79582 -1.17095 -1.15891 -1.08932 -1.02845 -0.89631 -0.86810 -0.84204 -0.81415 -0.78062 -0.77009 -0.74709 -0.71206 -0.67810 -0.66797 -0.64936 -0.61406 -0.59837 -0.58911 -0.57936 -0.56890 -0.56642 -0.55164 -0.54762 -0.53206 -0.50825 -0.50222 -0.47718 -0.47392 -0.45830 -0.45653 -0.45176 -0.43475 -0.42521 -0.41976 -0.39751 -0.37817 -0.36432 -0.33954 -0.32251 -0.31530 -0.29300 0.02892 0.05432 0.06060 0.07252 0.11650 0.11815 0.13381 0.15434 0.16495 0.17605 0.17910 0.18284 0.19284 0.20532 0.20869 0.21457 0.22163 0.23196 0.23735 0.25070 0.25541 0.26497 0.27703 0.28841 0.29373 0.32954 0.33400 0.35268 0.35849 0.36418 0.37550 0.37860 0.40510 0.42255 0.43659 0.44613 0.45940 0.47684 0.48974 0.49798 0.51515 0.52379 0.52962 0.53269 0.54112 0.54811 0.55668 0.57033 0.59273 0.60005 0.60074 0.61276 0.61783 0.62881 0.64974 0.65835 0.66915 0.67432 0.69125 0.70126 0.70248 0.70834 0.71655 0.72552 0.72660 0.73615 0.74042 0.74139 0.75662 0.76270 0.76886 0.76925 0.77529 0.78542 0.79244 0.79732 0.80549 0.80946 0.81932 0.82207 0.83047 0.84895 0.86493 0.87458 0.89587 0.90595 0.92802 0.94003 0.95407 0.96435 0.96773 0.99402 1.00370 1.01309 1.04201 1.06571 1.07060 1.08499 1.11708 1.12784 1.14140 1.15987 1.18139 1.19427 1.22034 1.22518 1.25251 1.27012 1.28331 1.30381 1.31961 1.32278 1.34939 1.36708 1.37063 1.37250 1.39904 1.41025 1.42742 1.45344 1.45892 1.47795 1.50008 1.52664 1.55230 1.56024 1.56752 1.57912 1.59116 1.59230 1.61621 1.65188 1.66214 1.67943 1.71451 1.72225 1.75566 1.76826 1.78294 1.78715 1.79981 1.81147 1.84099 1.84910 1.85238 1.85956 1.87532 1.88056 1.88661 1.89583 1.90190 1.91909 1.92667 1.94449 1.96564 1.96623 1.98778 1.99708 2.00139 2.00843 2.00962 2.03318 2.03782 2.05439 2.06049 2.07809 2.09963 2.11000 2.13694 2.14495 2.15530 2.16176 2.18283 2.20549 2.22074 2.23352 2.23636 2.25741 2.26381 2.29408 2.30606 2.31519 2.32899 2.36411 2.37658 2.40547 2.41626 2.42645 2.43980 2.44895 2.46058 2.47813 2.50244 2.53281 2.55414 2.56566 2.58810 2.60460 2.62065 2.65890 2.71099 2.72422 2.73877 2.76815 2.77955 2.78291 2.80631 2.81021 2.82838 2.85470 2.86776 2.87478 2.88069 2.90259 2.92435 2.93535 2.96696 2.98485 2.99134 3.00567 3.01724 3.04804 3.10803 3.15032 3.16099 3.19751 3.22179 3.27119 3.27930 3.41215 3.42749 3.47330 3.56118 3.59833 3.61726 3.70712 3.77314 2-A. -3.19927478e+00 1.97394241e+00 -2.33464139e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.1317 5.0173 -0.5934 9.5734 -106.8419 -78.8566 -95.7770 5.3653 10.3568 1.1663 -13.0167 14.9686 -1.9518 5.3653 10.3568 1.1663 -193.4318 57.1641 -5.0813 -15.2700 23.7284 6.5228 -4.6750 -2.1067 -14.5007 -6.1154 -3412.3798 -1326.1818 -498.6834 117.4966 178.1906 7.5810 -15.9470 -2.7924 19.5714 -694.1140 -598.3084 -354.0498 2.6454 23.1417 7.1329 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -711.5938032 0.754019 0. 0.750012 5.664E-9 6.263E-6 -10.0612818,11.7211762,-1.6598944,1.2984332,7.7128443,1.9750883 C01 [X(C11H14B1N2O2)] -3.417048 1.5773597 -0.1484349 0.000009224 -0.000009977 0.000003121 -0.000011939 -0.000013136 -0.000003043 0.000012593 0.000005106 0.000002053 0.000000642 -0.000000844 0.000001464 0.000002575 -0.000001852 -0.000000006 -0.000035568 -0.000011906 0.000005396 0.000002340 0.000008431 -0.000008014 0.000015992 0.000021182 -0.000000317 0.000005106 0.000001829 -0.000000046 0.000001674 -0.000006162 -0.000001354 -0.000005125 -0.000002620 0.000002510 0.000001940 0.000001028 -0.000002842 -0.000000742 0.000001718 0.000000863 -0.000003624 0.000000336 -0.000001369 0.000002659 -0.000000268 0.000000394 0.000002224 -0.000004395 0.000002042 -0.000000246 -0.000001412 0.000000794 0.000000612 -0.000000066 -0.000001013 0.000002179 0.000009596 0.000002044 -0.000000331 0.000001789 0.000000227 -0.000003123 -0.000002024 -0.000006030 -0.000002549 -0.000002507 0.000002001 0.000007100 -0.000002836 0.000002686 -0.000004710 -0.000001329 0.000000801 0.000001055 0.000007212 -0.000001906 -0.000000080 -0.000001408 -0.000000559 0.000000175 -0.000000538 -0.000001219 -0.000000964 -0.000000409 0.000002129 0.000000252 0.000002218 -0.000000567 0.000000656 0.000003245 -0.000000241 202.9409 AuxInfo=1/0/N:26,12,14,10,11,21,2,3,23,16,1,19,6,8,20,25/E:(2,3)(4,5)(7,8)(13,14)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.4,15.1/rA:30nC3C3C3HHNHNHC3C3C3HC3HC3HHB4O1CHC3HOCHHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;s19;s21;s21;s23;s23;s25;s26;s26;s26;s21;/rC:-.4885,1.0475,.1578;-2.1361,2.5,-.2928;-.9726,3.2031,-.2563;-3.1549,2.8268,-.4747;-.7741,4.2604,-.3988;-1.8064,1.187,-.0326;-2.4178,.3571,-.0017;.0168,2.2854,.0256;1.012,2.4625,.1244;.9179,-.7657,-1.031;1.6153,.1384,1.3523;2.2096,-.6753,-1.3914;.2175,-1.1562,-1.784;2.8811,.2086,.9035;1.442,.4176,2.4027;3.2673,-.1562,-.487;2.5799,-.9787,-2.3774;3.7261,.5138,1.5319;.3762,-.3073,.4205;4.4195,-.036,-.8671;-.5622,-1.4634,1.1705;-1.0168,-1.0316,2.0823;-1.6071,-2.1365,.3683;-1.3414,-2.8896,-.387;-2.723,-1.3898,.046;-3.699,-2.0622,-.709;-4.0826,-2.9395,-.1628;-4.5254,-1.3623,-.8904;-3.2921,-2.3977,-1.6796;.1332,-2.2466,1.514; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 84 C1[X(C11H14BN2O2)] 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 0 202.9409 AuxInfo=1/0/N:26,12,14,10,11,21,2,3,23,16,1,19,6,8,20,25/E:(2,3)(4,5)(7,8)(13,14)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.4,15.1/rA:30nC3C3C3HHNHNHC3C3C3HC3HC3HHB4O1CHC3HOCHHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;s19;s21;s21;s23;s23;s25;s26;s26;s26;s21;/rC:-.4885,1.0475,.1578;-2.1361,2.5,-.2928;-.9726,3.2031,-.2563;-3.1549,2.8268,-.4747;-.7741,4.2604,-.3988;-1.8064,1.187,-.0326;-2.4178,.3571,-.0017;.0168,2.2854,.0256;1.012,2.4625,.1244;.9179,-.7657,-1.031;1.6153,.1384,1.3523;2.2096,-.6753,-1.3914;.2175,-1.1562,-1.784;2.8811,.2086,.9035;1.442,.4176,2.4027;3.2673,-.1562,-.487;2.5799,-.9787,-2.3774;3.7261,.5138,1.5319;.3762,-.3073,.4205;4.4195,-.036,-.8671;-.5622,-1.4634,1.1705;-1.0168,-1.0316,2.0823;-1.6071,-2.1365,.3683;-1.3414,-2.8896,-.387;-2.723,-1.3898,.046;-3.699,-2.0622,-.709;-4.0826,-2.9395,-.1628;-4.5254,-1.3623,-.8904;-3.2921,-2.3977,-1.6796;.1332,-2.2466,1.514; 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 12 12 12 1 1 14 1 14 1 12 12 12 1 12 1 12 1 1 11 16 12 1 12 1 16 12 1 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 11.0093053 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 1 2 1 2 1 0 0 0 1 0 1 0 1 1 3 0 0 1 0 1 0 0 1 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 2.7500000 5.6000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "22_OMe_p.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 1 1 1 2 2 2 3 3 6 8 10 10 10 11 11 11 12 12 14 14 16 19 21 21 21 23 23 25 26 26 26 6 8 19 3 4 6 5 8 7 9 12 13 19 14 15 19 16 17 16 18 20 21 22 23 30 24 25 26 27 28 29 1.3388 1.3436 1.6286 1.3599 1.0853 1.3785 1.0852 1.3787 1.0314 1.0156 1.344 1.1 1.6156 1.3449 1.1006 1.6131 1.4854 1.096 1.4885 1.0964 1.2192 1.6672 1.1066 1.4793 1.1022 1.0992 1.3808 1.4053 1.1023 1.098 1.1046 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 8 3 3 4 2 2 5 1 1 2 1 1 3 12 12 13 14 14 15 10 10 16 11 11 16 12 12 14 1 1 1 10 10 11 19 19 19 22 22 23 21 21 24 23 25 25 25 27 27 28 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 25 26 26 26 26 26 26 8 19 19 4 6 6 5 8 8 2 7 7 3 9 9 13 19 19 15 19 19 16 17 17 16 18 18 14 20 20 10 11 21 11 21 21 22 23 30 23 30 30 24 25 25 26 27 28 29 28 29 29 105.086 129.2195 125.6316 130.6889 106.4224 122.8876 131.0544 105.9835 122.9606 111.1958 119.6987 129.0746 111.3105 121.3093 127.3785 116.8843 122.9614 120.145 116.9635 122.9985 120.0314 122.9931 123.1878 113.8191 122.8973 123.2753 113.8099 118.0153 121.1723 120.8117 105.615 105.734 110.5225 109.8649 113.3326 111.35 109.3507 117.9789 106.1308 109.5174 106.2377 106.9403 120.9 116.8309 113.9196 115.3354 110.8706 107.8462 111.196 109.1051 108.7698 109.0111 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 19 19 6 6 19 19 6 6 6 8 8 8 4 4 6 6 3 3 4 4 2 2 5 5 13 13 19 19 12 12 12 13 13 13 15 15 19 19 14 14 14 15 15 15 10 10 17 17 11 11 18 18 1 1 1 10 10 10 11 11 11 19 19 22 22 30 30 21 24 23 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 23 23 25 25 25 6 6 6 6 8 8 8 8 19 19 19 19 19 19 3 3 3 3 6 6 6 6 8 8 8 8 12 12 12 12 19 19 19 19 19 19 14 14 14 14 19 19 19 19 19 19 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 25 25 26 26 26 2 7 2 7 3 9 3 9 10 11 21 10 11 21 5 8 5 8 1 7 1 7 1 9 1 9 16 17 16 17 1 11 21 1 11 21 16 18 16 18 1 10 21 1 10 21 14 20 14 20 12 20 12 20 22 23 30 22 23 30 22 23 30 24 25 24 25 24 25 26 26 27 28 29 0.4123 178.5694 -176.7872 1.3699 -0.4291 -179.992 176.9016 -2.6613 94.7389 -148.8187 -28.1996 -81.9338 34.5086 155.1278 0.0324 179.589 -179.5808 -0.0241 -0.2461 -178.1839 -179.8968 2.1654 0.2867 179.8167 179.8882 -0.5817 179.4299 -0.6701 0.5425 -179.5575 109.115 -4.4855 -129.7547 -69.7374 176.6621 51.3929 179.1227 0.7414 -1.8102 179.8085 -108.405 5.119 131.5166 70.6345 -175.8415 -49.4439 3.4002 -176.8847 -176.5083 3.2068 -2.7431 177.5408 175.7778 -3.9383 -53.4683 72.5132 -167.6782 -171.7937 -45.8121 73.9964 63.7386 -170.2799 -50.4713 73.8287 -72.5021 -160.2708 53.3984 -45.5567 168.1125 -179.614 31.7453 60.3813 179.7708 -60.7636 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00209 0.00286 0.00390 0.00420 0.00570 0.00716 0.00801 0.00944 0.01047 0.01252 0.01403 0.01451 0.01671 0.01892 0.01952 0.02171 0.02279 0.02554 0.03475 0.03810 0.04051 0.04200 0.04895 0.05016 0.05708 0.06611 0.07021 0.08536 0.08652 0.08976 0.09560 0.09848 0.10420 0.10511 0.10543 0.10780 0.11056 0.11564 0.11675 0.12287 0.13632 0.14366 0.14859 0.15807 0.18154 0.18671 0.18754 0.19054 0.20004 0.20740 0.21999 0.23116 0.23244 0.24075 0.25775 0.26338 0.28805 0.31873 0.31994 0.33063 0.33287 0.33829 0.34086 0.34377 0.34478 0.34634 0.35042 0.35436 0.35592 0.37000 0.38407 0.38531 0.38753 0.40683 0.43195 0.44603 0.46263 0.47423 0.48903 0.55198 0.60368 0.61936 0.74669 0.87169 Angle between quadratic step and forces= 75.58 degrees. 1 2 0.00029228 0.00000014 0.00000014 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 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 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 2.53000 2.53895 3.07761 2.56993 2.05084 2.60492 2.05068 2.60531 1.94900 1.91918 2.53988 2.07873 3.05308 2.54154 2.07976 3.04833 2.80695 2.07122 2.81279 2.07187 2.30404 3.15064 2.09121 2.79555 2.08291 2.07726 2.60929 2.65572 2.08310 2.07487 2.08736 1.83410 2.25530 2.19268 2.28095 1.85742 2.14479 2.28733 1.84976 2.14607 1.94073 2.08914 2.25278 1.94273 2.11725 2.22317 2.04002 2.14608 2.09693 2.04140 2.14673 2.09494 2.14663 2.15003 1.98652 2.14496 2.15156 1.98636 2.05976 2.11486 2.10856 1.84333 1.84541 1.92898 1.91750 1.97803 1.94342 1.90853 2.05912 1.85233 1.91144 1.85420 1.86646 2.11010 2.03908 1.98827 2.01298 1.93506 1.88227 1.94074 1.90424 1.89839 1.90260 0.00720 3.11662 -3.08552 0.02391 -0.00749 -3.14145 3.08752 -0.04645 1.65350 -2.59738 -0.49218 -1.43001 0.60229 2.70749 0.00057 3.13442 -3.13428 -0.00042 -0.00430 -3.10990 -3.13979 0.03779 0.00500 3.13839 3.13964 -0.01015 3.13164 -0.01170 0.00947 -3.13387 1.90442 -0.07829 -2.26465 -1.21715 3.08334 0.89698 3.12628 0.01294 -0.03159 3.13825 -1.89202 0.08934 2.29540 1.23281 -3.06901 -0.86296 0.05935 -3.08722 -3.08065 0.05597 -0.04788 3.09867 3.06790 -0.06874 -0.93320 1.26559 -2.92654 -2.99837 -0.79957 1.29148 1.11245 -2.97194 -0.88089 1.28855 -1.26540 -2.79725 0.93198 -0.79511 2.93412 -3.13486 0.55406 1.05385 3.13759 -1.06053 0.00003 0.00002 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -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 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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-0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00002 -0.00002 0.00005 -0.00002 0.00000 0.00002 0.00003 0.00000 -0.00003 -0.00000 0.00001 -0.00001 0.00005 0.00003 0.00002 0.00000 -0.00009 0.00000 0.00004 0.00003 -0.00005 -0.00004 -0.00001 0.00002 0.00009 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00003 -0.00009 0.00004 -0.00008 -0.00002 0.00002 -0.00003 0.00001 -0.00007 -0.00003 -0.00000 -0.00006 -0.00002 0.00001 -0.00006 -0.00004 -0.00000 0.00002 -0.00003 0.00011 0.00002 0.00016 0.00000 -0.00004 0.00002 -0.00002 -0.00005 -0.00004 -0.00007 -0.00006 0.00010 0.00004 0.00010 0.00008 0.00002 0.00008 -0.00002 -0.00002 -0.00004 -0.00003 -0.00006 0.00001 -0.00010 -0.00008 -0.00000 -0.00012 0.00004 0.00008 0.00004 0.00007 0.00001 -0.00002 0.00001 -0.00003 -0.00009 -0.00008 -0.00006 -0.00010 -0.00009 -0.00008 -0.00004 -0.00003 -0.00002 0.00012 -0.00005 0.00016 -0.00001 0.00015 -0.00003 -0.00010 -0.00029 -0.00086 -0.00089 -0.00086 0.00004 0.00004 -0.00003 0.00003 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00002 -0.00002 0.00005 -0.00002 0.00000 0.00002 0.00003 0.00000 -0.00003 -0.00000 0.00001 -0.00001 0.00005 0.00003 0.00002 0.00000 -0.00009 0.00000 0.00004 0.00003 -0.00005 -0.00004 -0.00001 0.00002 0.00009 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00003 -0.00009 0.00004 -0.00008 -0.00002 0.00002 -0.00003 0.00001 -0.00007 -0.00003 -0.00000 -0.00006 -0.00002 0.00001 -0.00006 -0.00004 -0.00000 0.00002 -0.00003 0.00011 0.00002 0.00016 0.00000 -0.00004 0.00002 -0.00002 -0.00005 -0.00004 -0.00007 -0.00006 0.00010 0.00004 0.00010 0.00008 0.00002 0.00008 -0.00002 -0.00002 -0.00004 -0.00003 -0.00006 0.00001 -0.00010 -0.00008 -0.00000 -0.00012 0.00004 0.00008 0.00004 0.00007 0.00001 -0.00002 0.00001 -0.00003 -0.00009 -0.00008 -0.00006 -0.00010 -0.00009 -0.00008 -0.00004 -0.00003 -0.00002 0.00012 -0.00005 0.00016 -0.00001 0.00015 -0.00003 -0.00010 -0.00029 -0.00086 -0.00089 -0.00086 2.53005 2.53898 3.07759 2.56996 2.05084 2.60490 2.05067 2.60530 1.94898 1.91919 2.53988 2.07873 3.05310 2.54154 2.07976 3.04832 2.80695 2.07122 2.81279 2.07187 2.30404 3.15065 2.09122 2.79553 2.08290 2.07725 2.60931 2.65573 2.08310 2.07487 2.08737 1.83411 2.25530 2.19268 2.28095 1.85743 2.14478 2.28734 1.84977 2.14604 1.94071 2.08916 2.25276 1.94271 2.11726 2.22318 2.04003 2.14610 2.09690 2.04138 2.14670 2.09499 2.14661 2.15004 1.98654 2.14499 2.15156 1.98633 2.05975 2.11486 2.10856 1.84338 1.84543 1.92900 1.91751 1.97794 1.94343 1.90857 2.05915 1.85228 1.91140 1.85419 1.86649 2.11019 2.03908 1.98828 2.01295 1.93505 1.88227 1.94074 1.90422 1.89840 1.90262 0.00723 3.11653 -3.08548 0.02383 -0.00751 -3.14143 3.08749 -0.04644 1.65344 -2.59740 -0.49218 -1.43007 0.60227 2.70750 0.00051 3.13438 -3.13428 -0.00041 -0.00432 -3.10979 -3.13977 0.03795 0.00501 3.13835 3.13966 -0.01018 3.13159 -0.01173 0.00940 -3.13393 1.90452 -0.07825 -2.26454 -1.21707 3.08335 0.89705 3.12626 0.01292 -0.03163 3.13822 -1.89209 0.08935 2.29530 1.23272 -3.06902 -0.86307 0.05939 -3.08714 -3.08061 0.05604 -0.04786 3.09865 3.06791 -0.06876 -0.93329 1.26552 -2.92660 -2.99847 -0.79967 1.29140 1.11241 -2.97198 -0.88091 1.28867 -1.26545 -2.79709 0.93197 -0.79497 2.93409 -3.13496 0.55377 1.05299 3.13670 -1.06139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.001897 0.000292 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.036902e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 310 A 294 A 294 498 310 58 57 1053.7696694454 30 30 30 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 -0.0221474278 0.000000 2.242123 0.000000 2.247711 1.359948 0.000000 3.267287 1.085260 2.225236 0.000000 3.273169 2.228355 1.085172 2.780203 0.000000 1.338820 1.378464 2.193081 2.168542 3.262691 0.000000 2.055328 2.180863 3.202088 2.620391 4.253900 1.031365 0.000000 1.343553 2.186949 1.378669 3.256291 2.169391 2.129297 3.105939 0.000000 2.062693 3.175864 2.152245 4.225476 2.587695 3.097510 4.026451 1.015589 0.000000 2.584391 4.531774 4.463834 5.459247 5.340811 3.497394 3.667052 3.352254 3.430014 0.000000 2.584426 4.728201 4.321655 5.772286 5.075956 3.837343 4.259907 2.987347 2.696780 2.642636 0.000000 3.556403 5.493154 5.143643 6.471684 5.852235 4.630612 4.940649 3.947396 3.684806 1.344048 2.922889 0.000000 3.020760 4.596797 4.770035 5.380613 5.678106 3.557213 3.522960 3.893468 4.167443 1.100017 3.669548 2.086529 0.000000 3.551715 5.643981 5.016342 6.722210 5.610112 4.879205 5.377781 3.645258 3.029958 2.923268 1.344924 2.549283 4.022405 0.000000 3.027123 4.940127 4.545293 5.934224 5.246540 4.132183 4.547854 3.342170 3.091420 3.669402 1.100564 4.022265 4.637211 2.088624 0.000000 3.996356 6.024102 5.414306 7.081149 5.987159 5.268098 5.728841 4.097478 3.509620 2.487379 2.489762 1.485376 3.461704 1.488464 3.465675 0.000000 4.466310 6.219953 5.882752 7.140722 6.527768 5.424741 5.692600 4.795616 4.534195 2.149539 4.011095 1.096043 2.442282 3.502045 5.108148 2.173158 0.000000 4.465026 6.452924 5.701581 7.531576 6.165688 5.788754 6.334404 4.377896 3.625561 4.011404 2.151501 3.501390 5.108231 1.096388 2.446367 2.176057 4.338626 0.000000 1.628601 3.834224 3.821007 4.805453 4.780984 2.683671 2.902809 2.647062 2.857151 1.615622 1.613108 2.603763 2.367545 2.602699 2.364397 3.033919 3.624240 3.623715 0.000000 5.129659 7.052487 6.319802 8.106870 6.756566 6.399536 6.903113 5.056602 4.340112 3.580608 3.580482 2.359604 4.444398 2.358226 4.445494 1.219244 2.560071 2.556949 4.252032 0.000000 2.708483 4.508533 4.896980 5.275840 5.938792 3.165526 2.851599 3.962243 4.357137 2.742933 2.709262 3.855759 3.070982 3.837082 3.012145 4.372744 4.763936 4.735975 1.667247 5.568350 0.000000 2.882004 4.400684 4.837757 5.098704 5.849794 3.165282 2.869554 4.037448 4.489777 3.675104 2.971516 4.754311 4.060432 4.256998 2.872052 5.071646 5.729616 5.018672 2.286266 6.264530 1.106621 0.000000 3.381354 4.713126 5.413297 5.266881 6.496332 3.353553 2.647993 4.723095 5.298072 3.195750 4.065365 4.449592 2.987072 5.092184 4.467542 5.330419 5.139162 6.068083 2.698591 6.500705 1.479341 2.122952 0.000000 4.065082 5.448632 6.105204 5.997742 7.172430 4.118319 3.442058 5.366112 5.868913 3.166976 4.575555 4.303586 2.717749 5.393854 5.144587 5.359243 4.794760 6.398824 3.204751 6.446839 2.250993 3.107246 1.099241 0.000000 3.308402 3.948306 4.924359 4.270449 5.993344 2.736095 1.773904 4.584060 5.366150 3.847756 4.781402 5.187137 3.471251 5.890323 5.115389 6.139140 5.844863 6.886374 3.304072 7.326781 2.436991 2.680615 1.380778 2.084630 0.000000 4.552928 4.840399 5.946571 4.924740 6.973309 3.820642 2.827484 5.766203 6.584912 4.806326 6.110116 6.107427 4.161204 7.145309 6.500944 7.225800 6.586567 8.172557 4.578568 8.369105 3.705554 4.005990 2.354202 2.519267 1.405348 0.000000 5.377407 5.778733 6.885663 5.848767 7.927221 4.714514 3.696596 6.643826 7.430915 5.521211 6.650899 6.799028 4.929390 7.716262 6.955045 7.865913 7.289574 8.704779 5.210535 9.011782 4.043492 4.251994 2.656070 2.750769 2.072182 1.102331 0.000000 4.816878 4.580746 5.819577 4.427155 6.777124 3.824672 2.861453 5.897199 6.805995 5.477712 6.707409 6.788422 4.830733 7.780903 7.044291 7.895798 7.269384 8.801981 5.182400 9.042764 4.468168 4.610449 3.271056 3.567015 2.031332 1.097974 1.792475 0.000000 4.806860 5.219887 6.226976 5.363403 7.232699 4.215512 3.341950 5.982373 6.738065 4.561659 6.301331 5.772212 3.724237 7.181533 6.855853 7.033714 6.081268 8.249039 4.715620 8.106053 4.055684 4.603816 2.664842 2.391224 2.077890 1.104586 1.794107 1.793266 0.000000 3.616233 5.562737 5.835725 6.364384 6.842682 4.236031 3.947671 4.771520 4.987802 3.047214 2.812623 3.901489 3.474581 3.735188 3.098417 4.265720 4.768342 4.530901 2.239586 5.378561 1.102226 1.766819 2.086520 2.490369 3.323694 4.434200 4.589633 5.316538 4.685612 0.000000 C11H14BN2O2(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 0 202.9409 AuxInfo=1/0/N:26,12,14,10,11,21,2,3,23,16,1,19,6,8,20,25/E:(2,3)(4,5)(7,8)(13,14)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.4,15.1/rA:30nC3C3C3HHNHNHC3C3C3HC3HC3HHB4O1CHC3HOCHHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;s19;s21;s21;s23;s23;s25;s26;s26;s26;s21;/rC:-.3684,1.0485,.1882;-1.8217,2.6803,-.3141;-.5826,3.2389,-.2683;-2.7907,3.1239,-.5191;-.2558,4.2619,-.424;-1.6567,1.3421,-.0275;-2.3641,.5923,.0058;.2845,2.214,.0454;1.2921,2.2719,.1589;.8276,-.9416,-.9467;1.5917,-.0855,1.4338;2.1262,-1.0137,-1.2858;.097,-1.2584,-1.7056;2.8636,-.1762,1.0063;1.437,.2311,2.4764;3.2246,-.6094,-.3712;2.4725,-1.3769,-2.2602;3.7294,.0364,1.6445;.3226,-.3956,.4875;4.3887,-.6355,-.7328;-.7599,-1.4169,1.2391;-1.1733,-.9174,2.1359;-1.8657,-1.9736,.4295;-1.681,-2.7665,-.3091;-2.8783,-1.104,.0758;-3.9164,-1.6675,-.6856;-4.4113,-2.4825,-.1324;-4.6495,-.8767,-.8925;-3.5379,-2.0668,-1.6434;-.1694,-2.2717,1.6072; 0.7454071 0.3861934 0.2951822 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= 309 309 309 309 309 MxSgAt= 30 MxSgA2= 30. 1 open 1 1 1 -711.593803217744 -711.593803218 1 0.7540 7.042754671465e+02 -3.762108133425e+03 1.292491341043e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572664002 LenY= 1572567461 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. 0.7540 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9039 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= 90 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= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.92D-14 1.08D-09 XBig12= 2.02D+02 5.51D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.92D-14 1.08D-09 XBig12= 3.02D+01 5.95D-01. 90 vectors produced by pass 2 Test12= 2.92D-14 1.08D-09 XBig12= 1.36D+00 1.90D-01. 90 vectors produced by pass 3 Test12= 2.92D-14 1.08D-09 XBig12= 2.34D-02 1.52D-02. 90 vectors produced by pass 4 Test12= 2.92D-14 1.08D-09 XBig12= 2.21D-04 1.57D-03. 90 vectors produced by pass 5 Test12= 2.92D-14 1.08D-09 XBig12= 2.06D-06 1.99D-04. 90 vectors produced by pass 6 Test12= 2.92D-14 1.08D-09 XBig12= 2.13D-08 2.01D-05. 58 vectors produced by pass 7 Test12= 2.92D-14 1.08D-09 XBig12= 1.78D-10 9.90D-07. 8 vectors produced by pass 8 Test12= 2.92D-14 1.08D-09 XBig12= 1.35D-12 8.09D-08. 3 vectors produced by pass 9 Test12= 2.92D-14 1.08D-09 XBig12= 1.21D-14 8.98D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 699 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.40 Bohr**3. 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -711.5938032 0.754019 0. 0.750012 2.072E-9 6.264E-6 0.2432333 0.2584365 -711.3353667 -711.3344226 -711.3946148 -10.0612824,11.7211804,-1.659898,1.2984336,7.7128443,1.9750871 C01 [X(C11H14B1N2O2)] -3.4170471 1.5773601 -0.1484352 0.3699012 -0.0631566 0.0140476 -0.0956997 0.4170199 0.0153462 0.0283407 0.0150851 0.0559411 -0.0257297 -0.0283409 0.0114307 0.1834014 0.2002284 -0.0521871 -0.0303754 -0.0435627 -0.0856488 0.161833 0.0279657 0.0501871 -0.1206453 -0.0413614 -0.0371743 0.0381952 -0.0022455 -0.0828434 0.0619702 0.0207652 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0.000001884 0.000001005 -0.000002829 -0.000000733 0.000001725 0.000000869 -0.000003674 0.000000353 -0.000001352 0.000002662 -0.000000271 0.000000399 0.000002352 -0.000004374 0.000002015 -0.000000235 -0.000001414 0.000000781 0.000000620 -0.000000068 -0.000001014 0.000002211 0.000009566 0.000002036 -0.000000388 0.000001779 0.000000244 -0.000003118 -0.000002045 -0.000006040 -0.000002555 -0.000002501 0.000002017 0.000007132 -0.000002849 0.000002684 -0.000004710 -0.000001318 0.000000799 0.000001039 0.000007222 -0.000001903 -0.000000088 -0.000001414 -0.000000567 0.000000175 -0.000000535 -0.000001218 -0.000000962 -0.000000409 0.000002128 0.000000252 0.000002219 -0.000000561 0.000000647 0.000003256 -0.000000245 202.9409 AuxInfo=1/0/N:26,12,14,10,11,21,2,3,23,16,1,19,6,8,20,25/E:(2,3)(4,5)(7,8)(13,14)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.4,15.1/rA:30nC3C3C3HHNHNHC3C3C3HC3HC3HHB4O1CHC3HOCHHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;s19;s21;s21;s23;s23;s25;s26;s26;s26;s21;/rC:-.4885,1.0475,.1578;-2.1361,2.5,-.2928;-.9726,3.2031,-.2563;-3.1549,2.8268,-.4747;-.7741,4.2604,-.3988;-1.8064,1.187,-.0326;-2.4178,.3571,-.0017;.0168,2.2854,.0256;1.012,2.4625,.1244;.9179,-.7657,-1.031;1.6153,.1384,1.3523;2.2096,-.6753,-1.3914;.2175,-1.1562,-1.784;2.8811,.2086,.9035;1.442,.4176,2.4027;3.2673,-.1562,-.487;2.5799,-.9787,-2.3774;3.7261,.5138,1.5319;.3762,-.3073,.4205;4.4195,-.036,-.8671;-.5622,-1.4634,1.1705;-1.0168,-1.0316,2.0823;-1.6071,-2.1365,.3683;-1.3414,-2.8896,-.387;-2.723,-1.3898,.046;-3.699,-2.0622,-.709;-4.0826,-2.9395,-.1628;-4.5254,-1.3623,-.8904;-3.2921,-2.3977,-1.6796;.1332,-2.2466,1.514; Gaussian 16 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 84 C1[X(C11H14BN2O2)] 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 0 202.9409 AuxInfo=1/0/N:26,12,14,10,11,21,2,3,23,16,1,19,6,8,20,25/E:(2,3)(4,5)(7,8)(13,14)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.4,15.1/rA:30nC3C3C3HHNHNHC3C3C3HC3HC3HHB4O1CHC3HOCHHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;s19;s21;s21;s23;s23;s25;s26;s26;s26;s21;/rC:-.4885,1.0475,.1578;-2.1361,2.5,-.2928;-.9726,3.2031,-.2563;-3.1549,2.8268,-.4747;-.7741,4.2604,-.3988;-1.8064,1.187,-.0326;-2.4178,.3571,-.0017;.0168,2.2854,.0256;1.012,2.4625,.1244;.9179,-.7657,-1.031;1.6153,.1384,1.3523;2.2096,-.6753,-1.3914;.2175,-1.1562,-1.784;2.8811,.2086,.9035;1.442,.4176,2.4027;3.2673,-.1562,-.487;2.5799,-.9787,-2.3774;3.7261,.5138,1.5319;.3762,-.3073,.4205;4.4195,-.036,-.8671;-.5622,-1.4634,1.1705;-1.0168,-1.0316,2.0823;-1.6071,-2.1365,.3683;-1.3414,-2.8896,-.387;-2.723,-1.3898,.046;-3.699,-2.0622,-.709;-4.0826,-2.9395,-.1628;-4.5254,-1.3623,-.8904;-3.2921,-2.3977,-1.6796;.1332,-2.2466,1.514; chk=22_OMe_p.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 12 12 12 1 1 14 1 14 1 12 12 12 1 12 1 12 1 1 11 16 12 1 12 1 16 12 1 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 11.0093053 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 1 2 1 2 1 0 0 0 1 0 1 0 1 1 3 0 0 1 0 1 0 0 1 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 2.7500000 5.6000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "22_OMe_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 786 A 692 A 692 1054 786 58 57 1053.7696694454 30 30 30 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 -0.0221474278 0.000000 2.242123 0.000000 2.247711 1.359948 0.000000 3.267287 1.085260 2.225236 0.000000 3.273169 2.228355 1.085172 2.780203 0.000000 1.338820 1.378464 2.193081 2.168542 3.262691 0.000000 2.055328 2.180863 3.202088 2.620391 4.253900 1.031365 0.000000 1.343553 2.186949 1.378669 3.256291 2.169391 2.129297 3.105939 0.000000 2.062693 3.175864 2.152245 4.225476 2.587695 3.097510 4.026451 1.015589 0.000000 2.584391 4.531774 4.463834 5.459247 5.340811 3.497394 3.667052 3.352254 3.430014 0.000000 2.584426 4.728201 4.321655 5.772286 5.075956 3.837343 4.259907 2.987347 2.696780 2.642636 0.000000 3.556403 5.493154 5.143643 6.471684 5.852235 4.630612 4.940649 3.947396 3.684806 1.344048 2.922889 0.000000 3.020760 4.596797 4.770035 5.380613 5.678106 3.557213 3.522960 3.893468 4.167443 1.100017 3.669548 2.086529 0.000000 3.551715 5.643981 5.016342 6.722210 5.610112 4.879205 5.377781 3.645258 3.029958 2.923268 1.344924 2.549283 4.022405 0.000000 3.027123 4.940127 4.545293 5.934224 5.246540 4.132183 4.547854 3.342170 3.091420 3.669402 1.100564 4.022265 4.637211 2.088624 0.000000 3.996356 6.024102 5.414306 7.081149 5.987159 5.268098 5.728841 4.097478 3.509620 2.487379 2.489762 1.485376 3.461704 1.488464 3.465675 0.000000 4.466310 6.219953 5.882752 7.140722 6.527768 5.424741 5.692600 4.795616 4.534195 2.149539 4.011095 1.096043 2.442282 3.502045 5.108148 2.173158 0.000000 4.465026 6.452924 5.701581 7.531576 6.165688 5.788754 6.334404 4.377896 3.625561 4.011404 2.151501 3.501390 5.108231 1.096388 2.446367 2.176057 4.338626 0.000000 1.628601 3.834224 3.821007 4.805453 4.780984 2.683671 2.902809 2.647062 2.857151 1.615622 1.613108 2.603763 2.367545 2.602699 2.364397 3.033919 3.624240 3.623715 0.000000 5.129659 7.052487 6.319802 8.106870 6.756566 6.399536 6.903113 5.056602 4.340112 3.580608 3.580482 2.359604 4.444398 2.358226 4.445494 1.219244 2.560071 2.556949 4.252032 0.000000 2.708483 4.508533 4.896980 5.275840 5.938792 3.165526 2.851599 3.962243 4.357137 2.742933 2.709262 3.855759 3.070982 3.837082 3.012145 4.372744 4.763936 4.735975 1.667247 5.568350 0.000000 2.882004 4.400684 4.837757 5.098704 5.849794 3.165282 2.869554 4.037448 4.489777 3.675104 2.971516 4.754311 4.060432 4.256998 2.872052 5.071646 5.729616 5.018672 2.286266 6.264530 1.106621 0.000000 3.381354 4.713126 5.413297 5.266881 6.496332 3.353553 2.647993 4.723095 5.298072 3.195750 4.065365 4.449592 2.987072 5.092184 4.467542 5.330419 5.139162 6.068083 2.698591 6.500705 1.479341 2.122952 0.000000 4.065082 5.448632 6.105204 5.997742 7.172430 4.118319 3.442058 5.366112 5.868913 3.166976 4.575555 4.303586 2.717749 5.393854 5.144587 5.359243 4.794760 6.398824 3.204751 6.446839 2.250993 3.107246 1.099241 0.000000 3.308402 3.948306 4.924359 4.270449 5.993344 2.736095 1.773904 4.584060 5.366150 3.847756 4.781402 5.187137 3.471251 5.890323 5.115389 6.139140 5.844863 6.886374 3.304072 7.326781 2.436991 2.680615 1.380778 2.084630 0.000000 4.552928 4.840399 5.946571 4.924740 6.973309 3.820642 2.827484 5.766203 6.584912 4.806326 6.110116 6.107427 4.161204 7.145309 6.500944 7.225800 6.586567 8.172557 4.578568 8.369105 3.705554 4.005990 2.354202 2.519267 1.405348 0.000000 5.377407 5.778733 6.885663 5.848767 7.927221 4.714514 3.696596 6.643826 7.430915 5.521211 6.650899 6.799028 4.929390 7.716262 6.955045 7.865913 7.289574 8.704779 5.210535 9.011782 4.043492 4.251994 2.656070 2.750769 2.072182 1.102331 0.000000 4.816878 4.580746 5.819577 4.427155 6.777124 3.824672 2.861453 5.897199 6.805995 5.477712 6.707409 6.788422 4.830733 7.780903 7.044291 7.895798 7.269384 8.801981 5.182400 9.042764 4.468168 4.610449 3.271056 3.567015 2.031332 1.097974 1.792475 0.000000 4.806860 5.219887 6.226976 5.363403 7.232699 4.215512 3.341950 5.982373 6.738065 4.561659 6.301331 5.772212 3.724237 7.181533 6.855853 7.033714 6.081268 8.249039 4.715620 8.106053 4.055684 4.603816 2.664842 2.391224 2.077890 1.104586 1.794107 1.793266 0.000000 3.616233 5.562737 5.835725 6.364384 6.842682 4.236031 3.947671 4.771520 4.987802 3.047214 2.812623 3.901489 3.474581 3.735188 3.098417 4.265720 4.768342 4.530901 2.239586 5.378561 1.102226 1.766819 2.086520 2.490369 3.323694 4.434200 4.589633 5.316538 4.685612 0.000000 C11H14BN2O2(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 0 202.9409 AuxInfo=1/0/N:26,12,14,10,11,21,2,3,23,16,1,19,6,8,20,25/E:(2,3)(4,5)(7,8)(13,14)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.4,15.1/rA:30nC3C3C3HHNHNHC3C3C3HC3HC3HHB4O1CHC3HOCHHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;s19;s21;s21;s23;s23;s25;s26;s26;s26;s21;/rC:-.3684,1.0485,.1882;-1.8217,2.6803,-.3141;-.5826,3.2389,-.2683;-2.7907,3.1239,-.5191;-.2558,4.2619,-.424;-1.6567,1.3421,-.0275;-2.3641,.5923,.0058;.2845,2.214,.0454;1.2921,2.2719,.1589;.8276,-.9416,-.9467;1.5917,-.0855,1.4338;2.1262,-1.0137,-1.2858;.097,-1.2584,-1.7056;2.8636,-.1762,1.0063;1.437,.2311,2.4764;3.2246,-.6094,-.3712;2.4725,-1.3769,-2.2602;3.7294,.0364,1.6445;.3226,-.3956,.4875;4.3887,-.6355,-.7328;-.7599,-1.4169,1.2391;-1.1733,-.9174,2.1359;-1.8657,-1.9736,.4295;-1.681,-2.7665,-.3091;-2.8783,-1.104,.0758;-3.9164,-1.6675,-.6856;-4.4113,-2.4825,-.1324;-4.6495,-.8767,-.8925;-3.5379,-2.0668,-1.6434;-.1694,-2.2717,1.6072; 0.7454071 0.3861934 0.2951822 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= 779 779 779 779 779 MxSgAt= 30 MxSgA2= 30. 1 open 1 1 1 -712.006092702999 -712.185076542833 -0.178983839834 -712.370410294449 -0.185333751616 -712.370673784224 -0.000263489775 -712.370721649733 -0.000047865509 -712.370732230351 -0.000010580618 -712.370732815480 -0.000000585130 -712.370733030874 -0.000000215394 -712.370733053905 -0.000000023031 -712.370733059727 -0.000000005822 -712.370733061162 -0.000000001434 -712.370733061569 -0.000000000408 -712.370733061789 -0.000000000219 -712.370733061925 -0.000000000136 -712.370733062010 -0.000000000085 -712.370733062055 -0.000000000045 -712.370733062 16 0.7544 7.086622069458e+02 -3.767776181435e+03 1.292995719409e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571611522 LenY= 1570992940 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. 0.7544 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 C C C H H N H N H C C C H C H C H H B O C H C H O C H H H H 13 13 13 1 1 14 1 14 1 13 13 13 1 13 1 13 1 1 11 17 13 1 13 1 17 13 1 1 1 1 -0.00461 -0.00004 0.00043 -0.00002 0.00007 0.00655 0.00010 0.00095 0.00003 -0.00120 0.00009 -0.00019 0.00002 0.00152 0.00001 0.00005 -0.00004 0.00004 0.03757 0.00058 -0.02527 0.00961 0.14921 -0.00550 0.02204 0.00171 0.00104 -0.00043 0.00138 0.00451 -5.18009 -0.04806 0.48396 -0.08881 0.31183 2.11591 0.43601 0.30782 0.15471 -1.34816 0.10110 -0.21874 0.09988 1.71434 0.05213 0.05838 -0.16981 0.19267 53.89382 -0.35117 -28.40820 42.97289 167.74226 -24.59617 -13.35979 1.91953 4.65898 -1.92072 6.18918 20.15282 -1.84838 -0.01715 0.17269 -0.03169 0.11127 0.75501 0.15558 0.10984 0.05520 -0.48106 0.03607 -0.07805 0.03564 0.61172 0.01860 0.02083 -0.06059 0.06875 19.23066 -0.12531 -10.13675 15.33380 59.85461 -8.77653 -4.76711 0.68494 1.66244 -0.68536 2.20845 7.19103 -1.72789 -0.01603 0.16143 -0.02962 0.10402 0.70579 0.14544 0.10268 0.05160 -0.44970 0.03372 -0.07296 0.03332 0.57184 0.01739 0.01947 -0.05664 0.06427 17.97704 -0.11714 -9.47596 14.33421 55.95280 -8.20440 -4.45635 0.64029 1.55407 -0.64068 2.06449 6.72226 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 0.000340 -0.001616 -0.000600 -0.000827 -0.000418 -0.004302 -0.006032 -0.002339 0.000055 0.005577 0.008058 0.000841 0.001691 -0.001778 0.001296 0.002941 0.000958 0.001172 0.012099 -0.008401 0.011992 -0.005970 -0.114097 -0.044407 -0.154651 0.004096 0.011879 0.005728 -0.000149 0.011949 0.003894 0.002250 0.001847 0.001762 0.000958 0.007065 0.013884 0.002976 0.001155 -0.003646 -0.010702 0.000146 -0.004453 0.007464 -0.001088 -0.001990 -0.001015 -0.000433 0.004046 0.014828 0.004590 0.000725 -0.114268 0.028820 -0.114702 -0.007972 -0.005797 -0.004079 -0.005694 -0.009580 -0.004234 -0.000633 -0.001247 -0.000936 -0.000539 -0.002763 -0.007852 -0.000638 -0.001210 -0.001932 0.002644 -0.000987 0.002762 -0.005687 -0.000209 -0.000951 0.000057 -0.000738 -0.016145 -0.006427 -0.016582 0.005245 0.228366 0.015587 0.269352 0.003876 -0.006082 -0.001649 0.005842 -0.002369 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 0.002383 0.000101 0.000295 -0.000477 0.000340 0.002076 0.001155 0.001041 0.001499 0.005701 -0.002173 0.001088 0.002661 -0.003647 0.001826 -0.000429 0.000220 0.000782 0.036098 -0.004848 0.033940 0.004529 0.420459 0.005045 0.167240 -0.001649 0.003601 -0.002839 0.000958 -0.003011 -0.001791 -0.000051 -0.000018 0.000103 -0.000054 -0.002224 0.001532 -0.000397 0.000010 -0.002612 0.006741 -0.001907 -0.006117 0.001233 0.002045 -0.000484 -0.001387 0.001021 -0.020223 0.001839 -0.004108 0.007331 -0.560679 -0.034382 -0.256642 0.014350 0.007002 0.005504 0.008513 0.011512 0.001033 -0.001172 -0.000310 -0.000537 -0.000235 -0.004336 -0.000379 0.002270 -0.000194 0.000380 0.001308 -0.001195 -0.001982 -0.002951 0.001136 0.000668 -0.000046 0.000348 -0.017913 -0.010879 -0.005425 0.011574 -0.549641 0.040069 -0.306796 -0.000250 0.000998 -0.002168 0.001131 -0.001356 0.3778 -0.2014 0.9037 0.8124 -0.3961 -0.4279 0.4441 0.8959 0.0139 -0.0052 1.0E-4 0.0051 -0.7 0.016 0.683 -0.25 0.006 0.244 -0.233 0.005 0.228 1 C 13 0.9993 -0.0164 0.0323 -0.0249 0.3353 0.9418 0.0263 0.942 -0.3346 -0.0016 -0.001 0.0027 -0.217 -0.141 0.358 -0.078 -0.05 0.128 -0.072 -0.047 0.119 2 C 13 -0.0166 0.1002 0.9948 0.993 -0.1144 0.0281 0.1166 0.9884 -0.0976 -0.0013 -6.0E-4 0.0019 -0.171 -0.085 0.257 -0.061 -0.03 0.092 -0.057 -0.028 0.086 3 C 13 -0.0879 0.1731 0.981 0.981 0.1861 0.055 -0.1731 0.9672 -0.1861 -0.001 -9.0E-4 0.002 -0.555 -0.486 1.041 -0.198 -0.174 0.371 -0.185 -0.162 0.347 4 H 1 0.0263 0.1458 0.989 0.974 -0.2265 0.0075 0.2251 0.963 -0.148 -6.0E-4 -5.0E-4 0.0011 -0.307 -0.265 0.573 -0.11 -0.095 0.204 -0.102 -0.089 0.191 5 H 1 0.7507 0.0978 0.6534 -0.6299 0.404 0.6633 0.1991 0.9095 -0.3648 -0.006 -0.0033 0.0093 -0.23 -0.127 0.357 -0.082 -0.045 0.127 -0.077 -0.042 0.119 6 N 14 -0.5022 0.0401 0.8638 0.8629 -0.0422 0.5036 0.0567 0.9983 -0.0134 -0.0088 -0.0052 0.014 -4.674 -2.771 7.445 -1.668 -0.989 2.657 -1.559 -0.924 2.484 7 H 1 0.8308 -0.32 0.4554 -0.5437 -0.2919 0.7869 0.1189 0.9013 0.4165 -0.003 -0.0012 0.0042 -0.114 -0.047 0.161 -0.041 -0.017 0.057 -0.038 -0.016 0.054 8 N 14 -0.3009 0.2595 0.9177 0.7642 -0.51 0.3948 0.5705 0.8201 -0.0448 -0.0013 -9.0E-4 0.0022 -0.676 -0.502 1.178 -0.241 -0.179 0.42 -0.226 -0.167 0.393 9 H 1 -0.4497 0.8397 -0.3046 0.048 0.3632 0.9305 0.8919 0.4038 -0.2036 -0.0068 -0.0019 0.0088 -0.917 -0.257 1.175 -0.327 -0.092 0.419 -0.306 -0.086 0.392 10 C 13 0.1689 0.9704 -0.1725 -0.529 0.2369 0.8149 0.8316 -0.0464 0.5534 -0.0113 -0.0014 0.0127 -1.518 -0.181 1.699 -0.542 -0.065 0.606 -0.506 -0.061 0.567 11 C 13 0.4493 0.224 0.8649 -0.5382 0.8406 0.0619 0.7131 0.4932 -0.4982 -0.0023 -6.0E-4 0.0029 -0.307 -0.086 0.393 -0.11 -0.031 0.14 -0.102 -0.029 0.131 12 C 13 -0.412 0.9069 -0.0878 0.6229 0.3506 0.6994 -0.6651 -0.2335 0.7094 -0.0055 -0.0037 0.0091 -2.918 -1.963 4.882 -1.041 -0.701 1.742 -0.973 -0.655 1.628 13 H 1 -0.1222 0.1761 0.9768 0.9382 0.3416 0.0558 -0.3239 0.9232 -0.207 -0.0064 -0.003 0.0094 -0.855 -0.407 1.262 -0.305 -0.145 0.45 -0.285 -0.136 0.421 14 C 13 -0.456 0.889 -0.0415 -0.4745 -0.2035 0.8564 0.7529 0.4103 0.5146 -0.0021 -0.0016 0.0037 -1.109 -0.86 1.968 -0.396 -0.307 0.702 -0.37 -0.287 0.657 15 H 1 0.0344 0.9033 -0.4277 0.1665 0.4168 0.8936 0.9854 -0.1019 -0.1361 -0.0023 -7.0E-4 0.0031 -0.312 -0.098 0.41 -0.111 -0.035 0.146 -0.104 -0.033 0.137 16 C 13 -0.3704 0.8311 -0.4148 0.4577 0.5519 0.6971 0.8083 0.0683 -0.5848 -0.0011 -9.0E-4 0.002 -0.582 -0.475 1.056 -0.208 -0.169 0.377 -0.194 -0.158 0.352 17 H 1 -0.3934 -0.0166 0.9192 -0.3198 0.9399 -0.1198 0.862 0.3411 0.375 -0.0012 -7.0E-4 0.0019 -0.631 -0.397 1.027 -0.225 -0.142 0.367 -0.21 -0.132 0.343 18 H 1 -0.6831 0.7274 -0.0648 0.2188 0.2886 0.9321 0.6967 0.6226 -0.3563 -0.0283 -0.0264 0.0547 -4.838 -4.527 9.365 -1.726 -1.615 3.342 -1.614 -1.51 3.124 19 B 11 0.1064 0.4025 0.9092 0.9784 0.1208 -0.168 -0.1774 0.9074 -0.381 -0.011 -0.0093 0.0203 0.798 0.674 -1.472 0.285 0.241 -0.525 0.266 0.225 -0.491 20 O 17 -0.6499 0.7459 0.1455 0.1797 -0.0352 0.9831 0.7384 0.6651 -0.1111 -0.026 -0.0171 0.0432 -3.494 -2.3 5.794 -1.247 -0.821 2.068 -1.166 -0.767 1.933 21 C 13 0.7009 0.3647 -0.6129 -0.628 0.7229 -0.288 0.3381 0.5868 0.7358 -0.01 -0.0078 0.0178 -5.348 -4.173 9.521 -1.908 -1.489 3.397 -1.784 -1.392 3.176 22 H 1 0.8196 -0.5287 0.2209 0.2518 0.6787 0.6899 -0.5147 -0.5098 0.6894 -0.5364 -0.517 1.0534 -71.984 -69.375 141.359 -25.686 -24.755 50.44 -24.011 -23.141 47.152 23 C 13 0.8414 -0.2488 0.4797 0.5095 0.661 -0.5509 -0.18 0.708 0.6829 -0.0655 -7.0E-4 0.0662 -34.948 -0.367 35.315 -12.47 -0.131 12.601 -11.657 -0.122 11.78 24 H 1 -0.6465 0.7543 0.1141 0.656 0.4733 0.5879 -0.3895 -0.455 0.8008 -0.3045 -0.264 0.5685 22.031 19.102 -41.133 7.861 6.816 -14.677 7.349 6.372 -13.721 25 O 17 0.6727 0.3435 -0.6553 -0.2078 0.9378 0.2783 0.7101 -0.0511 0.7022 -0.0107 -0.0077 0.0184 -1.439 -1.031 2.47 -0.513 -0.368 0.881 -0.48 -0.344 0.824 26 C 13 -0.3397 0.107 0.9344 -0.1313 0.9784 -0.1597 0.9313 0.1769 0.3183 -0.0085 -0.0064 0.015 -4.542 -3.438 7.98 -1.621 -1.227 2.847 -1.515 -1.147 2.662 27 H 1 -0.0951 0.7934 0.6012 -0.5193 -0.5548 0.65 0.8493 -0.2503 0.4648 -0.0054 -0.0042 0.0096 -2.871 -2.238 5.11 -1.025 -0.799 1.823 -0.958 -0.747 1.704 28 H 1 0.7918 -0.3026 -0.5305 0.2018 0.9495 -0.2403 0.5764 0.0832 0.8129 -0.0062 -0.0058 0.012 -3.318 -3.082 6.4 -1.184 -1.1 2.284 -1.107 -1.028 2.135 29 H 1 PT6414.100S 2024-09-25T02:15:24.000 -19.29871 -19.20005 -14.52519 -14.51645 -10.37332 -10.35968 -10.35807 -10.34996 -10.33904 -10.32794 -10.26614 -10.26212 -10.26104 -10.25995 -10.25470 -6.79115 -1.18373 -1.17600 -1.10694 -1.03827 -0.90351 -0.87930 -0.86224 -0.82576 -0.79122 -0.77591 -0.75036 -0.72513 -0.68961 -0.67976 -0.65787 -0.61493 -0.60508 -0.59879 -0.58010 -0.57489 -0.56860 -0.56001 -0.55057 -0.53858 -0.51644 -0.50723 -0.48306 -0.48103 -0.46577 -0.46242 -0.45798 -0.44361 -0.43542 -0.43161 -0.40700 -0.38256 -0.37384 -0.34318 -0.32909 -0.32201 -0.30019 -0.23953 0.02577 0.05375 0.06518 0.09196 0.10412 0.10593 0.12173 0.12673 0.14143 0.14333 0.15008 0.15399 0.16395 0.17041 0.18098 0.18708 0.19571 0.19987 0.20301 0.21071 0.21229 0.21984 0.22605 0.23781 0.24351 0.25151 0.26635 0.26890 0.27789 0.28030 0.28375 0.29158 0.29604 0.31236 0.31360 0.31491 0.32490 0.33296 0.34034 0.34870 0.35461 0.36387 0.37138 0.37400 0.38905 0.38966 0.39614 0.40002 0.40154 0.40578 0.41706 0.42334 0.43008 0.43225 0.43942 0.44571 0.44854 0.45673 0.45851 0.46368 0.46739 0.46881 0.47437 0.48036 0.48768 0.49288 0.49988 0.50952 0.51178 0.51260 0.51855 0.52165 0.52731 0.53593 0.53715 0.54467 0.55392 0.56086 0.56404 0.56443 0.57383 0.57971 0.58061 0.58626 0.59427 0.59989 0.60870 0.61601 0.62418 0.62729 0.64227 0.64477 0.65814 0.66405 0.67712 0.68347 0.69217 0.69482 0.71108 0.71444 0.72491 0.74138 0.74807 0.75128 0.75833 0.76373 0.77142 0.77297 0.78692 0.79310 0.79969 0.81445 0.82364 0.83565 0.84002 0.84037 0.85450 0.86387 0.88416 0.88886 0.90520 0.90684 0.91384 0.92763 0.93548 0.94014 0.95178 0.95539 0.96396 0.97468 0.97612 0.98032 0.98232 0.99333 1.00549 1.00739 1.01617 1.02577 1.03123 1.04377 1.05744 1.06683 1.07055 1.07887 1.08485 1.09434 1.10175 1.10580 1.11601 1.12505 1.12923 1.14265 1.14549 1.15452 1.15954 1.17143 1.17431 1.18949 1.19457 1.20483 1.20918 1.21639 1.22220 1.24907 1.25734 1.26762 1.27059 1.27759 1.29010 1.29744 1.30774 1.31243 1.32917 1.33875 1.35369 1.35996 1.36162 1.36249 1.37150 1.37426 1.38719 1.39332 1.39852 1.41244 1.42225 1.42439 1.43152 1.43284 1.44430 1.45037 1.46083 1.46377 1.47266 1.47491 1.48618 1.50096 1.50881 1.51285 1.51984 1.52778 1.53859 1.54426 1.55711 1.56575 1.57363 1.58313 1.58438 1.58859 1.59668 1.60455 1.61508 1.62199 1.63233 1.63898 1.64908 1.66696 1.66923 1.68355 1.68847 1.70416 1.71612 1.73998 1.75170 1.76037 1.77295 1.78272 1.79189 1.79621 1.80207 1.80688 1.81688 1.83555 1.84395 1.85794 1.86862 1.87520 1.89217 1.89758 1.90231 1.90600 1.92267 1.93730 1.95001 1.97262 1.97531 1.98797 2.00473 2.01511 2.03300 2.05218 2.05581 2.06419 2.08937 2.09942 2.11114 2.11857 2.13751 2.14462 2.17318 2.18176 2.20481 2.20825 2.22060 2.23173 2.24980 2.26651 2.27111 2.27208 2.29291 2.30608 2.32080 2.32526 2.33323 2.36044 2.38623 2.39819 2.39913 2.43091 2.44210 2.44901 2.46805 2.47472 2.47986 2.50259 2.50991 2.53939 2.54146 2.56112 2.57803 2.58452 2.59253 2.60865 2.62441 2.62793 2.64320 2.64556 2.66287 2.68123 2.68697 2.69969 2.72286 2.74761 2.75650 2.75840 2.77586 2.79113 2.79277 2.81068 2.82560 2.83225 2.83912 2.85358 2.85400 2.85982 2.87349 2.88655 2.88844 2.90222 2.91366 2.92608 2.94189 2.95469 2.96557 2.97424 2.97866 2.98630 2.99356 2.99573 3.00717 3.01502 3.02322 3.02527 3.03456 3.04673 3.05179 3.06332 3.07652 3.08158 3.08345 3.10231 3.10368 3.10678 3.11742 3.12633 3.12987 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 NSF 2024-09-25T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-712.3707331 S2=0.754426 S2-1=0. 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